#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/01/2310151.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310151
loop_
_publ_author_name
'Ramadhar, Timothy R.'
'Zheng, Shao-Liang'
'Chen, Yu-Sheng'
'Clardy, Jon'
_publ_section_title
;
 Analysis of rapidly synthesized guest-filled porous complexes with
 synchrotron radiation: practical guidelines for the crystalline sponge
 method
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053273314019573
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety
'C288 H192 I47.98 N96 Zn23.99, 10.21(C12 H22 O2), 0.55(C H Cl3)'
_chemical_formula_sum
'C411.01 H417.06 Cl1.65 I47.98 N96 O20.41 Zn23.99'
_chemical_formula_weight         14743.90
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.1910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   34.966(3)
_cell_length_b                   14.8683(14)
_cell_length_c                   66.990(6)
_cell_measurement_reflns_used    9439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.903
_cell_measurement_theta_min      2.273
_cell_volume                     33764(5)
_computing_cell_refinement       'SAINT 8.32B (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 v2014.3 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT 8.32B (Bruker-AXS, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL XT-2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41347
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            300285
_diffrn_reflns_theta_full        14.364
_diffrn_reflns_theta_max         14.258
_diffrn_reflns_theta_min         0.678
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_correction_T_min  0.8299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0896 before and 0.0769 after correction. The Ratio of minimum to maximum transmission is 0.8759. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       prism
_exptl_crystal_F_000             14018
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.480
_refine_diff_density_min         -1.037
_refine_ls_abs_structure_details
;
 Flack x determined using 22730 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6312
_refine_ls_number_reflns         95898
_refine_ls_number_restraints     1137
_refine_ls_restrained_S_all      7.677
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1097P)²+53.2554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1909
_reflns_number_gt                75484
_reflns_number_total             95898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pc5042sup1.cif
_cod_data_source_block           menthylacetate2_a
_cod_database_code               2310151
_cod_database_fobs_code          2310151
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.938
_shelxl_version_number           201.4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.6946(4) 0.8802(11) 0.1406(2) 0.036(4) Uani d 1 . .
H H1 -0.6827 0.8815 0.1293 0.044 Uiso calc 1 . .
C C2 -0.7247(4) 0.9382(11) 0.1405(2) 0.033(3) Uani d 1 . .
H H2 -0.7322 0.9812 0.1297 0.039 Uiso calc 1 . .
C C3 -0.7436(6) 0.9344(17) 0.1554(3) 0.070(6) Uani d 1 . .
C C4 -0.7290(8) 0.878(2) 0.1714(4) 0.115(7) Uani d 1 . .
H H4 -0.7424 0.8719 0.1820 0.138 Uiso calc 1 . .
C C5 -0.6956(8) 0.831(2) 0.1723(4) 0.114(7) Uani d 1 . .
H H5 -0.6823 0.8039 0.1849 0.136 Uiso calc 1 . .
C C6 -0.8655(7) 0.9275(15) 0.2127(3) 0.079(7) Uani d 1 . .
H H6 -0.8572 0.8829 0.2230 0.095 Uiso calc 1 . .
C C7 -0.8407(6) 0.9444(16) 0.1998(3) 0.074(7) Uani d 1 . .
H H7 -0.8164 0.9131 0.2014 0.088 Uiso calc 1 . .
C C8 -0.8520(4) 1.0057(11) 0.1854(2) 0.032(3) Uani d 1 . .
C C9 -0.8879(6) 1.043(2) 0.1828(4) 0.099(11) Uani d 1 . .
H H9 -0.8977 1.0833 0.1716 0.119 Uiso calc 1 . .
C C10 -0.9101(6) 1.023(2) 0.1964(4) 0.095(10) Uani d 1 . .
H H10 -0.9350 1.0517 0.1946 0.114 Uiso calc 1 . .
C C11 -0.8273(4) 1.0312(13) 0.1711(2) 0.038(4) Uani d 1 . .
C C12 -0.8164(4) 1.1126(11) 0.1450(2) 0.031(4) Uani d 1 . .
C C13 -0.7776(4) 0.9959(12) 0.1565(2) 0.035(4) Uani d 1 . .
C C14 -0.8760(6) 1.3034(16) 0.1150(3) 0.067(6) Uani d 1 . .
H H14 -0.9005 1.3326 0.1143 0.080 Uiso calc 1 . .
C C15 -0.8640(5) 1.2299(15) 0.1286(3) 0.062(6) Uani d 1 . .
H H15 -0.8812 1.2078 0.1364 0.075 Uiso calc 1 . .
C C16 -0.8284(4) 1.1905(11) 0.13045(19) 0.026(3) Uani d 1 . .
C C17 -0.8039(4) 1.2222(12) 0.1188(2) 0.036(4) Uani d 1 . .
H H17 -0.7787 1.1959 0.1199 0.043 Uiso calc 1 . .
C C18 -0.8166(5) 1.2926(12) 0.1056(2) 0.044(4) Uani d 1 . .
H H18 -0.7997 1.3153 0.0976 0.052 Uiso calc 1 . .
C C19 -0.8915(5) 1.2781(11) 0.0549(2) 0.041(4) Uani d 1 . .
H H19 -0.8796 1.2452 0.0669 0.049 Uiso calc 1 . .
C C20 -0.9068(4) 1.2306(12) 0.0364(2) 0.040(4) Uani d 1 . .
H H20 -0.9035 1.1674 0.0358 0.048 Uiso calc 1 . .
C C21 -0.9267(4) 1.2785(11) 0.0193(2) 0.028(3) Uani d 1 . .
C C22 -0.9300(4) 1.3692(11) 0.0204(2) 0.034(4) Uani d 1 . .
H H22 -0.9432 1.4025 0.0086 0.041 Uiso calc 1 . .
C C23 -0.9134(5) 1.4144(11) 0.0393(2) 0.038(4) Uani d 1 . .
H H23 -0.9166 1.4776 0.0403 0.046 Uiso calc 1 . .
C C24 -0.9477(4) 1.2280(11) 0.0009(2) 0.031(3) Uani d 1 . .
C C25 -0.9967(4) 1.2169(11) -0.0282(2) 0.028(3) Uani d 1 . .
C C26 -0.9593(4) 1.0965(11) -0.0158(2) 0.029(3) Uani d 1 . .
C C27 -1.0670(5) 1.3887(12) -0.0560(3) 0.048(5) Uani d 1 . .
H H27 -1.0710 1.4515 -0.0550 0.058 Uiso calc 1 . .
C C28 -1.0357(5) 1.3503(12) -0.0420(2) 0.043(4) Uani d 1 . .
H H28 -1.0192 1.3861 -0.0316 0.051 Uiso calc 1 . .
C C29 -1.0287(4) 1.2604(10) -0.0431(2) 0.028(3) Uani d 1 . .
C C30 -1.0549(5) 1.2120(12) -0.0582(2) 0.038(4) Uani d 1 . .
H H30 -1.0519 1.1489 -0.0595 0.046 Uiso calc 1 . .
C C31 -1.0855(4) 1.2572(11) -0.0715(2) 0.038(4) Uani d 1 . .
H H31 -1.1032 1.2234 -0.0818 0.046 Uiso calc 1 . .
C C32 -0.9671(5) 0.8480(12) -0.0283(2) 0.040(4) Uani d 1 . .
H H32 -0.9832 0.8088 -0.0380 0.048 Uiso calc 1 . .
C C33 -0.9740(4) 0.9402(12) -0.0303(2) 0.034(4) Uani d 1 . .
H H33 -0.9940 0.9635 -0.0413 0.041 Uiso calc 1 . .
C C34 -0.9511(4) 0.9974(11) -0.0158(2) 0.030(3) Uani d 1 . .
C C35 -0.9224(4) 0.9605(12) -0.0007(2) 0.037(4) Uani d 1 . .
H H35 -0.9064 0.9983 0.0095 0.044 Uiso calc 1 . .
C C36 -0.9160(4) 0.8678(11) 0.0003(2) 0.037(4) Uani d 1 . .
H H36 -0.8952 0.8435 0.0108 0.044 Uiso calc 1 . .
N N13 -1.1836(3) 1.3243(9) -0.09316(16) 0.030(3) Uani d 1 . .
C C37 -1.1983(4) 1.2781(11) -0.1102(2) 0.033(4) Uani d 1 . .
H H37 -1.1867 1.2835 -0.1215 0.039 Uiso calc 1 . .
C C38 -1.2304(4) 1.2218(11) -0.11159(18) 0.033(4) Uani d 1 . .
H H38 -1.2418 1.1917 -0.1242 0.040 Uiso calc 1 . .
C C39 -1.2457(3) 1.2096(9) -0.09482(18) 0.025(3) Uani d 1 . .
C C40 -1.2308(4) 1.2588(10) -0.0775(2) 0.033(3) Uani d 1 . .
H H40 -1.2416 1.2541 -0.0658 0.039 Uiso calc 1 . .
C C41 -1.1990(4) 1.3164(11) -0.0774(2) 0.038(4) Uani d 1 . .
H H41 -1.1883 1.3511 -0.0654 0.046 Uiso calc 1 . .
C C42 -1.2789(3) 1.1427(9) -0.09531(18) 0.021(3) Uani d 1 . .
N N18 -1.2844(3) 1.0819(8) -0.11031(16) 0.023(2) Uani d 1 . .
C C43 -1.3131(4) 1.0237(9) -0.10993(19) 0.025(3) Uani d 1 . .
N N17 -1.3368(3) 1.0258(8) -0.09717(16) 0.027(3) Uani d 1 . .
C C44 -1.3288(3) 1.0957(10) -0.08384(18) 0.023(3) Uani d 1 . .
N N16 -1.2995(3) 1.1526(8) -0.08152(17) 0.026(3) Uani d 1 . .
N N14 -1.3306(4) 0.8186(9) -0.15546(17) 0.035(3) Uani d 1 . .
C C45 -1.3602(4) 0.8459(11) -0.1473(2) 0.035(4) Uani d 1 . .
H H45 -1.3855 0.8195 -0.1523 0.042 Uiso calc 1 . .
C C46 -1.3560(4) 0.9090(11) -0.1323(2) 0.033(4) Uani d 1 . .
H H46 -1.3774 0.9255 -0.1266 0.039 Uiso calc 1 . .
C C47 -1.3189(4) 0.9485(9) -0.12548(18) 0.027(3) Uani d 1 . .
C C48 -1.2884(4) 0.9200(10) -0.13375(19) 0.025(3) Uani d 1 . .
H H48 -1.2628 0.9454 -0.1290 0.029 Uiso calc 1 . .
C C49 -1.2949(5) 0.8560(11) -0.1485(2) 0.037(4) Uani d 1 . .
H H49 -1.2738 0.8371 -0.1542 0.045 Uiso calc 1 . .
N N15 -1.4117(3) 1.1344(9) -0.04708(17) 0.028(3) Uani d 1 . .
C C50 -1.3781(4) 1.1771(12) -0.0427(2) 0.038(4) Uani d 1 . .
H H50 -1.3728 1.2179 -0.0315 0.045 Uiso calc 1 . .
C C51 -1.3492(4) 1.1653(11) -0.0540(2) 0.034(4) Uani d 1 . .
H H51 -1.3247 1.1965 -0.0503 0.041 Uiso calc 1 . .
C C52 -1.3575(3) 1.1076(10) -0.07047(19) 0.023(3) Uani d 1 . .
C C53 -1.3938(4) 1.0661(11) -0.0750(2) 0.034(4) Uani d 1 . .
H H53 -1.4010 1.0275 -0.0866 0.041 Uiso calc 1 . .
C C54 -1.4191(4) 1.0799(11) -0.0632(2) 0.035(4) Uani d 1 . .
H H54 -1.4436 1.0489 -0.0665 0.042 Uiso calc 1 . .
C C55 -0.9106(5) 0.6059(18) -0.0501(3) 0.074(7) Uani d 1 . .
H H55 -0.9365 0.5818 -0.0522 0.089 Uiso calc 1 . .
C C56 -0.8885(5) 0.5835(17) -0.0638(3) 0.068(7) Uani d 1 . .
H H56 -0.8980 0.5402 -0.0743 0.082 Uiso calc 1 . .
C C57 -0.8521(4) 0.6250(11) -0.0621(2) 0.032(3) Uani d 1 . .
C C58 -0.8391(5) 0.6807(11) -0.0456(2) 0.037(4) Uani d 1 . .
H H58 -0.8138 0.7078 -0.0434 0.044 Uiso calc 1 . .
C C59 -0.8620(5) 0.6976(14) -0.0323(2) 0.046(5) Uani d 1 . .
H H59 -0.8523 0.7381 -0.0212 0.055 Uiso calc 1 . .
C C60 -0.8271(4) 0.6000(12) -0.07670(19) 0.031(4) Uani d 1 . .
C C61 -0.8163(4) 0.5139(11) -0.1011(2) 0.030(3) Uani d 1 . .
C C62 -0.7777(4) 0.6335(10) -0.0910(2) 0.025(3) Uani d 1 . .
C C63 -0.7116(4) 0.8365(12) -0.0869(2) 0.034(4) Uani d 1 . .
H H63 -0.7112 0.8972 -0.0824 0.041 Uiso calc 1 . .
C C64 -0.7426(4) 0.7806(10) -0.0856(2) 0.028(3) Uani d 1 . .
H H64 -0.7632 0.8030 -0.0800 0.034 Uiso calc 1 . .
C C65 -0.7441(3) 0.6937(10) -0.09232(19) 0.022(3) Uani d 1 . .
C C66 -0.7131(4) 0.6610(11) -0.1001(2) 0.034(4) Uani d 1 . .
H H66 -0.7130 0.6006 -0.1047 0.040 Uiso calc 1 . .
C C67 -0.6830(4) 0.7186(11) -0.1008(2) 0.038(4) Uani d 1 . .
H H67 -0.6619 0.6970 -0.1061 0.045 Uiso calc 1 . .
C C68 -0.8727(5) 0.3219(17) -0.1293(3) 0.070(7) Uani d 1 . .
H H68 -0.8981 0.2966 -0.1305 0.083 Uiso calc 1 . .
C C69 -0.8618(6) 0.3917(17) -0.1163(4) 0.076(8) Uani d 1 . .
H H69 -0.8789 0.4122 -0.1082 0.092 Uiso calc 1 . .
C C70 -0.8266(4) 0.4326(12) -0.1147(2) 0.033(4) Uani d 1 . .
C C71 -0.8022(5) 0.3977(11) -0.1258(2) 0.034(4) Uani d 1 . .
H H71 -0.7770 0.4239 -0.1247 0.041 Uiso calc 1 . .
C C72 -0.8136(4) 0.3256(11) -0.1386(2) 0.033(4) Uani d 1 . .
H H72 -0.7963 0.3019 -0.1462 0.039 Uiso calc 1 . .
C C73 -0.5659(4) 0.8748(11) -0.05662(19) 0.030(3) Uani d 1 . .
H H73 -0.5708 0.9373 -0.0555 0.035 Uiso calc 1 . .
C C74 -0.5357(4) 0.8352(10) -0.0421(2) 0.025(3) Uani d 1 . .
H H74 -0.5198 0.8706 -0.0314 0.030 Uiso calc 1 . .
C C75 -0.5284(4) 0.7449(10) -0.0432(2) 0.027(3) Uani d 1 . .
C C76 -0.5516(4) 0.6961(12) -0.0596(2) 0.041(4) Uani d 1 . .
H H76 -0.5471 0.6336 -0.0609 0.049 Uiso calc 1 . .
C C77 -0.5808(5) 0.7387(11) -0.0741(2) 0.040(4) Uani d 1 . .
H H77 -0.5957 0.7056 -0.0855 0.048 Uiso calc 1 . .
C C78 -0.4974(3) 0.6963(10) -0.02799(17) 0.020(3) Uani d 1 . .
C C79 -0.4513(3) 0.6955(9) 0.00235(18) 0.018(3) Uani d 1 . .
C C80 -0.4646(4) 0.5696(9) -0.01660(18) 0.021(3) Uani d 1 . .
C C81 -0.3780(4) 0.7506(10) 0.05163(19) 0.025(3) Uani d 1 . .
H H81 -0.3557 0.7233 0.0606 0.030 Uiso calc 1 . .
C C82 -0.3978(3) 0.7021(10) 0.03459(19) 0.023(3) Uani d 1 . .
H H82 -0.3904 0.6423 0.0322 0.028 Uiso calc 1 . .
C C83 -0.4287(3) 0.7448(10) 0.02118(18) 0.020(3) Uani d 1 . .
C C84 -0.4392(4) 0.8309(10) 0.0251(2) 0.028(3) Uani d 1 . .
H H84 -0.4599 0.8612 0.0156 0.034 Uiso calc 1 . .
C C85 -0.4196(4) 0.8720(10) 0.0429(2) 0.029(3) Uani d 1 . .
H H85 -0.4280 0.9298 0.0461 0.034 Uiso calc 1 . .
C C86 -0.4715(4) 0.3394(11) -0.0402(2) 0.034(4) Uani d 1 . .
H H86 -0.4825 0.3122 -0.0532 0.041 Uiso calc 1 . .
C C87 -0.4767(5) 0.4296(11) -0.0384(2) 0.034(3) Uani d 1 . .
H H87 -0.4918 0.4634 -0.0497 0.040 Uiso calc 1 . .
C C88 -0.4593(4) 0.4719(10) -0.0195(2) 0.025(3) Uani d 1 . .
C C89 -0.4387(4) 0.4185(10) -0.0036(2) 0.027(3) Uani d 1 . .
H H89 -0.4267 0.4446 0.0094 0.032 Uiso calc 1 . .
C C90 -0.4354(5) 0.3258(10) -0.0066(2) 0.032(3) Uani d 1 . .
H H90 -0.4212 0.2894 0.0044 0.039 Uiso calc 1 . .
C C91 1.1142(5) -0.6577(11) 0.8101(2) 0.041(4) Uani d 1 . .
H H91 1.1272 -0.6255 0.8221 0.049 Uiso calc 1 . .
C C92 1.0986(4) -0.6105(11) 0.7923(2) 0.040(4) Uani d 1 . .
H H92 1.1004 -0.5468 0.7923 0.048 Uiso calc 1 . .
C C93 1.0805(4) -0.6548(10) 0.7747(2) 0.028(3) Uani d 1 . .
C C94 1.0792(4) -0.7469(12) 0.7759(2) 0.035(4) Uani d 1 . .
H H94 1.0672 -0.7812 0.7641 0.042 Uiso calc 1 . .
C C95 1.0955(4) -0.7902(10) 0.7944(2) 0.029(3) Uani d 1 . .
H H95 1.0946 -0.8540 0.7948 0.035 Uiso calc 1 . .
C C96 1.0608(4) -0.6052(9) 0.7564(2) 0.023(3) Uani d 1 . .
C C97 1.0476(4) -0.4741(10) 0.73929(19) 0.023(3) Uani d 1 . .
C C98 1.0108(4) -0.5931(11) 0.72718(18) 0.030(3) Uani d 1 . .
C C99 0.9381(4) -0.7721(12) 0.7026(2) 0.039(4) Uani d 1 . .
H H99 0.9319 -0.8326 0.7052 0.047 Uiso calc 1 . .
C C100 0.9697(4) -0.7299(12) 0.7161(2) 0.041(4) Uani d 1 . .
H H100 0.9850 -0.7615 0.7277 0.049 Uiso calc 1 . .
C C101 0.9790(4) -0.6406(11) 0.7125(2) 0.032(3) Uani d 1 . .
C C102 0.9557(5) -0.5971(12) 0.6954(2) 0.040(4) Uani d 1 . .
H H102 0.9608 -0.5363 0.6925 0.048 Uiso calc 1 . .
C C103 0.9252(4) -0.6437(11) 0.6826(2) 0.036(4) Uani d 1 . .
H H103 0.9100 -0.6140 0.6707 0.043 Uiso calc 1 . .
C C104 1.0367(5) -0.2254(12) 0.7264(2) 0.039(4) Uani d 1 . .
H H104 1.0191 -0.1866 0.7172 0.047 Uiso calc 1 . .
C C105 1.0295(5) -0.3185(12) 0.7255(2) 0.041(4) Uani d 1 . .
H H105 1.0072 -0.3426 0.7160 0.049 Uiso calc 1 . .
C C106 1.0553(4) -0.3743(10) 0.7388(2) 0.025(3) Uani d 1 . .
C C107 1.0866(4) -0.3363(11) 0.7524(2) 0.034(4) Uani d 1 . .
H H107 1.1042 -0.3737 0.7619 0.041 Uiso calc 1 . .
C C108 1.0931(4) -0.2455(11) 0.7527(2) 0.038(4) Uani d 1 . .
H H108 1.1156 -0.2209 0.7620 0.045 Uiso calc 1 . .
N N37 0.8272(4) -0.6931(10) 0.6625(2) 0.045(4) Uani d 1 . .
C C109 0.8132(7) -0.6702(17) 0.6781(3) 0.073(7) Uani d 1 . .
H H109 0.8256 -0.6945 0.6912 0.088 Uiso calc 1 . .
C C110 0.7818(7) -0.6137(19) 0.6769(3) 0.088(9) Uani d 1 . .
H H110 0.7716 -0.6034 0.6886 0.106 Uiso calc 1 . .
C C111 0.7654(4) -0.5720(11) 0.6584(2) 0.037(4) Uani d 1 . .
C C112 0.7830(5) -0.5889(12) 0.6428(3) 0.046(4) Uani d 1 . .
H H112 0.7736 -0.5596 0.6299 0.055 Uiso calc 1 . .
C C113 0.8136(5) -0.6466(15) 0.6453(3) 0.055(5) Uani d 1 . .
H H113 0.8260 -0.6542 0.6343 0.066 Uiso calc 1 . .
C C114 0.7316(4) -0.5088(12) 0.6560(2) 0.042(4) Uani d 1 . .
N N40 0.7261(4) -0.4473(10) 0.64152(19) 0.040(3) Uani d 1 . .
C C115 0.6968(5) -0.3922(13) 0.6412(2) 0.046(4) Uani d 1 . .
N N41 0.6722(4) -0.3965(11) 0.6532(2) 0.050(4) Uani d 1 . .
C C116 0.6773(5) -0.4651(14) 0.6660(3) 0.050(5) Uani d 1 . .
N N42 0.7076(4) -0.5220(12) 0.6687(2) 0.051(4) Uani d 1 . .
N N38 0.5935(6) -0.5181(18) 0.7011(3) 0.153(10) Uani d 1 . .
C C117 0.5826(8) -0.468(2) 0.6843(5) 0.148(11) Uani d 1 . .
H H117 0.5561 -0.4483 0.6796 0.177 Uiso calc 1 . .
C C118 0.6107(7) -0.445(2) 0.6735(5) 0.125(9) Uani d 1 . .
H H118 0.6040 -0.4032 0.6625 0.151 Uiso calc 1 . .
C C119 0.6478(6) -0.4817(15) 0.6787(4) 0.085(6) Uani d 1 . .
C C120 0.6523(7) -0.5521(18) 0.6920(4) 0.098(8) Uani d 1 . .
H H120 0.6760 -0.5862 0.6953 0.117 Uiso calc 1 . .
C C121 0.6204(8) -0.5724(18) 0.7006(5) 0.125(9) Uani d 1 . .
H H121 0.6194 -0.6305 0.7064 0.150 Uiso calc 1 . .
N N39 0.6818(5) -0.1762(13) 0.5978(3) 0.072(5) Uani d 1 . .
C C122 0.7123(6) -0.2258(15) 0.6016(4) 0.081(7) Uani d 1 . .
H H122 0.7320 -0.2137 0.5945 0.097 Uiso calc 1 . .
C C123 0.7188(5) -0.2961(16) 0.6155(3) 0.075(7) Uani d 1 . .
H H123 0.7421 -0.3311 0.6174 0.090 Uiso calc 1 . .
C C124 0.6917(5) -0.3155(12) 0.6264(3) 0.060(6) Uani d 1 . .
C C125 0.6593(7) -0.2617(18) 0.6225(4) 0.114(11) Uani d 1 . .
H H125 0.6387 -0.2718 0.6292 0.136 Uiso calc 1 . .
C C126 0.6567(7) -0.1901(16) 0.6081(4) 0.096(9) Uani d 1 . .
H H126 0.6348 -0.1504 0.6062 0.115 Uiso calc 1 . .
C C127 1.1470(5) -0.0322(13) 0.7239(2) 0.044(4) Uani d 1 . .
H H127 1.1611 -0.0399 0.7378 0.053 Uiso calc 1 . .
C C128 1.1681(4) -0.0196(12) 0.7091(2) 0.036(4) Uani d 1 . .
H H128 1.1961 -0.0172 0.7128 0.044 Uiso calc 1 . .
C C129 1.1472(4) -0.0105(11) 0.6886(2) 0.034(4) Uani d 1 . .
C C130 1.1068(4) -0.0133(12) 0.6840(2) 0.034(4) Uani d 1 . .
H H130 1.0922 -0.0069 0.6701 0.041 Uiso calc 1 . .
C C131 1.0871(4) -0.0251(12) 0.6992(2) 0.036(4) Uani d 1 . .
H H131 1.0591 -0.0270 0.6958 0.043 Uiso calc 1 . .
C C132 1.1684(4) 0.0043(12) 0.6721(2) 0.033(4) Uani d 1 . .
C C133 1.2175(4) -0.0345(11) 0.6575(2) 0.030(3) Uani d 1 . .
C C134 1.1757(4) 0.0784(11) 0.64422(18) 0.029(3) Uani d 1 . .
C C135 1.2977(4) -0.1486(12) 0.6389(2) 0.037(4) Uani d 1 . .
H H135 1.3089 -0.1462 0.6273 0.045 Uiso calc 1 . .
C C136 1.2665(4) -0.0956(12) 0.6391(2) 0.034(4) Uani d 1 . .
H H136 1.2555 -0.0583 0.6276 0.040 Uiso calc 1 . .
C C137 1.2505(4) -0.0954(11) 0.6560(2) 0.033(4) Uani d 1 . .
C C138 1.2672(5) -0.1524(13) 0.6720(2) 0.043(4) Uani d 1 . .
H H138 1.2567 -0.1547 0.6838 0.052 Uiso calc 1 . .
C C139 1.2975(5) -0.2036(14) 0.6711(3) 0.051(5) Uani d 1 . .
H H139 1.3087 -0.2413 0.6825 0.061 Uiso calc 1 . .
C C140 1.1150(5) 0.2546(13) 0.6109(2) 0.045(4) Uani d 1 . .
H H140 1.0883 0.2744 0.6075 0.054 Uiso calc 1 . .
C C141 1.1252(4) 0.1869(12) 0.6246(2) 0.037(4) Uani d 1 . .
H H141 1.1061 0.1610 0.6309 0.044 Uiso calc 1 . .
C C142 1.1641(4) 0.1550(10) 0.62951(19) 0.025(3) Uani d 1 . .
C C143 1.1904(4) 0.1967(11) 0.6207(2) 0.034(4) Uani d 1 . .
H H143 1.2174 0.1792 0.6241 0.041 Uiso calc 1 . .
C C144 1.1774(5) 0.2638(13) 0.6071(2) 0.043(4) Uani d 1 . .
H H144 1.1959 0.2911 0.6006 0.052 Uiso calc 1 . .
N N49 0.4055(4) -1.2240(12) 0.67617(19) 0.047(4) Uani d 1 . .
C C145 0.4115(5) -1.1361(15) 0.6747(2) 0.052(5) Uani d 1 . .
H H145 0.3935 -1.1029 0.6644 0.062 Uiso calc 1 . .
C C146 0.4425(6) -1.0913(12) 0.6872(3) 0.052(5) Uani d 1 . .
H H146 0.4458 -1.0289 0.6851 0.062 Uiso calc 1 . .
C C147 0.4689(4) -1.1357(12) 0.7028(2) 0.040(4) Uani d 1 . .
C C148 0.4633(5) -1.2278(11) 0.7046(2) 0.040(4) Uani d 1 . .
H H148 0.4810 -1.2621 0.7148 0.048 Uiso calc 1 . .
C C149 0.4312(4) -1.2688(13) 0.6911(2) 0.041(4) Uani d 1 . .
H H149 0.4274 -1.3315 0.6925 0.049 Uiso calc 1 . .
C C150 0.5029(4) -1.0880(13) 0.7162(2) 0.041(4) Uani d 1 . .
N N54 0.5073(4) -1.0027(10) 0.7125(2) 0.040(3) Uani d 1 . .
C C151 0.5368(5) -0.9598(11) 0.7254(3) 0.046(4) Uani d 1 . .
N N53 0.5631(4) -1.0003(10) 0.7406(2) 0.044(3) Uani d 1 . .
C C152 0.5554(5) -1.0891(13) 0.7438(2) 0.044(4) Uani d 1 . .
N N52 0.5254(4) -1.1359(9) 0.73178(18) 0.035(3) Uani d 1 . .
N N50 0.6255(4) -1.2151(9) 0.7958(2) 0.046(4) Uani d 1 . .
C C153 0.6007(5) -1.2641(13) 0.7824(2) 0.053(5) Uani d 1 . .
H H153 0.5986 -1.3265 0.7849 0.063 Uiso calc 1 . .
C C154 0.5773(5) -1.2264(13) 0.7645(2) 0.044(4) Uani d 1 . .
H H154 0.5591 -1.2616 0.7548 0.053 Uiso calc 1 . .
C C155 0.5819(5) -1.1363(11) 0.7617(2) 0.038(4) Uani d 1 . .
C C156 0.6078(5) -1.0873(14) 0.7766(3) 0.053(5) Uani d 1 . .
H H156 0.6103 -1.0242 0.7751 0.063 Uiso calc 1 . .
C C157 0.6297(6) -1.1306(12) 0.7937(3) 0.058(5) Uani d 1 . .
H H157 0.6480 -1.0978 0.8040 0.070 Uiso calc 1 . .
N N51 0.5493(7) -0.6815(14) 0.7199(4) 0.140(10) Uani d 1 . .
C C158 0.5660(9) -0.7221(16) 0.7368(4) 0.130(9) Uani d 1 . .
H H158 0.5805 -0.6887 0.7482 0.156 Uiso calc 1 . .
C C159 0.5626(7) -0.8141(14) 0.7382(4) 0.092(6) Uani d 1 . .
H H159 0.5756 -0.8435 0.7506 0.111 Uiso calc 1 . .
C C160 0.5414(6) -0.8634(12) 0.7225(3) 0.069(5) Uani d 1 . .
C C161 0.5234(6) -0.8191(15) 0.7051(4) 0.096(7) Uani d 1 . .
H H161 0.5084 -0.8506 0.6935 0.115 Uiso calc 1 . .
C C162 0.5275(7) -0.7238(16) 0.7047(4) 0.126(9) Uani d 1 . .
H H162 0.5138 -0.6911 0.6929 0.151 Uiso calc 1 . .
C C163 1.1065(6) 0.2402(14) 0.5524(3) 0.062(6) Uani d 1 . .
H H163 1.1244 0.2104 0.5633 0.075 Uiso calc 1 . .
C C164 1.0891(5) 0.1915(11) 0.5350(2) 0.045(4) Uani d 1 . .
H H164 1.0941 0.1289 0.5343 0.054 Uiso calc 1 . .
C C165 1.0642(4) 0.2347(11) 0.5186(2) 0.033(3) Uani d 1 . .
C C166 1.0581(5) 0.3246(11) 0.5204(2) 0.037(4) Uani d 1 . .
H H166 1.0419 0.3566 0.5092 0.044 Uiso calc 1 . .
C C167 1.0752(5) 0.3691(11) 0.5383(2) 0.041(4) Uani d 1 . .
H H167 1.0700 0.4314 0.5394 0.050 Uiso calc 1 . .
C C168 1.0429(4) 0.1833(11) 0.5004(2) 0.031(3) Uani d 1 . .
C C169 1.0293(5) 0.0535(11) 0.4821(2) 0.032(3) Uani d 1 . .
C C170 0.9954(5) 0.1784(12) 0.4707(2) 0.040(4) Uani d 1 . .
C C171 0.9314(4) 0.3566(12) 0.4393(2) 0.036(4) Uani d 1 . .
H H171 0.9299 0.4204 0.4387 0.043 Uiso calc 1 . .
C C172 0.9598(5) 0.3176(12) 0.4543(2) 0.041(4) Uani d 1 . .
H H172 0.9768 0.3538 0.4644 0.049 Uiso calc 1 . .
C C173 0.9638(4) 0.2256(12) 0.4548(2) 0.035(4) Uani d 1 . .
C C174 0.9370(5) 0.1754(13) 0.4400(2) 0.050(5) Uani d 1 . .
H H174 0.9377 0.1116 0.4401 0.060 Uiso calc 1 . .
C C175 0.9102(6) 0.2204(13) 0.4258(2) 0.053(5) Uani d 1 . .
H H175 0.8932 0.1863 0.4152 0.064 Uiso calc 1 . .
C C176 1.0624(7) -0.1846(12) 0.4937(3) 0.059(5) Uani d 1 . .
H H176 1.0766 -0.2196 0.5050 0.070 Uiso calc 1 . .
C C177 1.0571(6) -0.0933(13) 0.4962(3) 0.054(5) Uani d 1 . .
H H177 1.0676 -0.0656 0.5092 0.065 Uiso calc 1 . .
C C178 1.0365(4) -0.0428(11) 0.4799(2) 0.033(3) Uani d 1 . .
C C179 1.0214(5) -0.0868(12) 0.4612(3) 0.046(4) Uani d 1 . .
H H179 1.0069 -0.0544 0.4496 0.056 Uiso calc 1 . .
C C180 1.0277(6) -0.1762(16) 0.4598(3) 0.066(6) Uani d 1 . .
H H180 1.0174 -0.2052 0.4469 0.079 Uiso calc 1 . .
C C181 0.1302(9) 0.654(2) 0.4582(4) 0.102(10) Uani d 1 . .
H H181 0.1377 0.6876 0.4707 0.122 Uiso calc 1 . .
C C182 0.1585(7) 0.6412(19) 0.4476(4) 0.087(9) Uani d 1 . .
H H182 0.1849 0.6612 0.4528 0.105 Uiso calc 1 . .
C C183 0.1462(5) 0.5963(13) 0.4285(3) 0.046(4) Uani d 1 . .
C C184 0.1060(5) 0.5621(16) 0.4235(3) 0.059(6) Uani d 1 . .
H H184 0.0967 0.5272 0.4114 0.071 Uiso calc 1 . .
C C185 0.0818(6) 0.5795(16) 0.4358(3) 0.065(6) Uani d 1 . .
H H185 0.0555 0.5580 0.4319 0.078 Uiso calc 1 . .
C C186 0.1725(4) 0.5801(12) 0.4154(2) 0.035(4) Uani d 1 . .
C C187 0.1877(4) 0.5081(11) 0.3886(2) 0.030(3) Uani d 1 . .
C C188 0.2253(4) 0.6251(11) 0.4037(2) 0.032(3) Uani d 1 . .
C C189 0.3097(6) 0.7782(16) 0.4255(3) 0.066(6) Uani d 1 . .
H H189 0.3246 0.7987 0.4386 0.079 Uiso calc 1 . .
C C190 0.2778(6) 0.7157(15) 0.4255(3) 0.070(6) Uani d 1 . .
H H190 0.2704 0.6972 0.4376 0.084 Uiso calc 1 . .
C C191 0.2588(4) 0.6851(12) 0.4054(2) 0.042(4) Uani d 1 . .
C C192 0.2713(5) 0.7166(14) 0.3887(2) 0.047(5) Uani d 1 . .
H H192 0.2588 0.6957 0.3753 0.057 Uiso calc 1 . .
C C193 0.3020(5) 0.7783(16) 0.3912(3) 0.060(6) Uani d 1 . .
H H193 0.3103 0.7994 0.3796 0.073 Uiso calc 1 . .
C C194 0.2006(4) 0.3376(12) 0.3495(2) 0.037(4) Uani d 1 . .
H H194 0.2210 0.3168 0.3436 0.044 Uiso calc 1 . .
C C195 0.2092(4) 0.4099(11) 0.3633(2) 0.034(4) Uani d 1 . .
H H195 0.2339 0.4400 0.3658 0.041 Uiso calc 1 . .
C C196 0.1805(4) 0.4362(11) 0.3732(2) 0.032(3) Uani d 1 . .
C C197 0.1443(4) 0.3923(12) 0.3684(2) 0.038(4) Uani d 1 . .
H H197 0.1242 0.4080 0.3751 0.046 Uiso calc 1 . .
C C198 0.1380(5) 0.3246(13) 0.3535(2) 0.047(5) Uani d 1 . .
H H198 0.1128 0.2968 0.3497 0.056 Uiso calc 1 . .
C C199 0.0902(5) 0.2109(12) 0.2844(2) 0.047(4) Uani d 1 . .
H H199 0.0866 0.1485 0.2863 0.056 Uiso calc 1 . .
C C200 0.0676(4) 0.2516(11) 0.2669(2) 0.037(4) Uani d 1 . .
H H200 0.0488 0.2179 0.2572 0.045 Uiso calc 1 . .
C C201 0.0730(4) 0.3438(12) 0.2639(2) 0.037(4) Uani d 1 . .
C C202 0.1002(5) 0.3879(12) 0.2786(3) 0.048(5) Uani d 1 . .
H H202 0.1038 0.4508 0.2773 0.058 Uiso calc 1 . .
C C203 0.1225(5) 0.3428(13) 0.2954(3) 0.054(5) Uani d 1 . .
H H203 0.1424 0.3748 0.3050 0.065 Uiso calc 1 . .
C C204 0.0492(4) 0.3925(11) 0.2465(2) 0.031(3) Uani d 1 . .
C C205 -0.0025(4) 0.4060(10) 0.2186(2) 0.028(3) Uani d 1 . .
C C206 0.0358(4) 0.5257(11) 0.2300(2) 0.032(3) Uani d 1 . .
C C207 0.0813(6) 0.7514(12) 0.2433(3) 0.055(5) Uani d 1 . .
H H207 0.1038 0.7759 0.2526 0.066 Uiso calc 1 . .
C C208 0.0759(6) 0.6590(12) 0.2433(3) 0.057(5) Uani d 1 . .
H H208 0.0937 0.6215 0.2526 0.068 Uiso calc 1 . .
C C209 0.0431(4) 0.6224(12) 0.2289(2) 0.035(4) Uani d 1 . .
C C210 0.0185(4) 0.6846(12) 0.2154(3) 0.041(4) Uani d 1 . .
H H210 -0.0037 0.6639 0.2052 0.049 Uiso calc 1 . .
C C211 0.0270(5) 0.7732(11) 0.2173(2) 0.039(4) Uani d 1 . .
H H211 0.0101 0.8132 0.2081 0.047 Uiso calc 1 . .
C C212 -0.0900(5) 0.3649(12) 0.1747(3) 0.042(4) Uani d 1 . .
H H212 -0.1053 0.3980 0.1634 0.050 Uiso calc 1 . .
C C213 -0.0600(5) 0.4064(12) 0.1879(2) 0.038(4) Uani d 1 . .
H H213 -0.0550 0.4682 0.1861 0.046 Uiso calc 1 . .
C C214 -0.0368(4) 0.3599(11) 0.2041(2) 0.034(4) Uani d 1 . .
C C215 -0.0459(5) 0.2712(13) 0.2066(3) 0.049(5) Uani d 1 . .
H H215 -0.0312 0.2378 0.2180 0.059 Uiso calc 1 . .
C C216 -0.0763(4) 0.2311(13) 0.1924(2) 0.042(4) Uani d 1 . .
H H216 -0.0816 0.1689 0.1936 0.051 Uiso calc 1 . .
C C217 -0.3736(4) 0.7657(11) 0.1120(2) 0.032(3) Uani d 1 . .
H H217 -0.3985 0.7946 0.1080 0.039 Uiso calc 1 . .
C C218 -0.3690(4) 0.6970(10) 0.12624(19) 0.027(3) Uani d 1 . .
H H218 -0.3903 0.6768 0.1316 0.032 Uiso calc 1 . .
C C219 -0.3317(4) 0.6586(10) 0.13244(19) 0.023(3) Uani d 1 . .
C C220 -0.3018(4) 0.6879(11) 0.1242(2) 0.030(3) Uani d 1 . .
H H220 -0.2764 0.6614 0.1282 0.036 Uiso calc 1 . .
C C221 -0.3092(4) 0.7551(10) 0.1102(2) 0.032(3) Uani d 1 . .
H H221 -0.2883 0.7764 0.1047 0.038 Uiso calc 1 . .
C C222 -0.3256(4) 0.5788(10) 0.1463(2) 0.027(3) Uani d 1 . .
C C223 -0.3400(4) 0.4972(10) 0.1719(2) 0.027(3) Uani d 1 . .
C C224 -0.2901(4) 0.4531(9) 0.15803(18) 0.022(3) Uani d 1 . .
C C225 -0.2097(4) 0.3433(10) 0.1394(2) 0.030(3) Uani d 1 . .
H H225 -0.1992 0.3462 0.1276 0.036 Uiso calc 1 . .
C C226 -0.2417(4) 0.3943(10) 0.13980(19) 0.025(3) Uani d 1 . .
H H226 -0.2531 0.4320 0.1285 0.030 Uiso calc 1 . .
C C227 -0.2579(4) 0.3913(10) 0.1571(2) 0.027(3) Uani d 1 . .
C C228 -0.2413(4) 0.3331(11) 0.1726(2) 0.031(3) Uani d 1 . .
H H228 -0.2521 0.3266 0.1842 0.038 Uiso calc 1 . .
C C229 -0.2089(4) 0.2844(11) 0.1711(2) 0.036(4) Uani d 1 . .
H H229 -0.1974 0.2453 0.1822 0.043 Uiso calc 1 . .
C C230 -0.3779(4) 0.4255(12) 0.2171(2) 0.037(4) Uani d 1 . .
H H230 -0.3690 0.3926 0.2296 0.044 Uiso calc 1 . .
C C231 -0.3535(4) 0.4306(11) 0.2041(2) 0.032(3) Uani d 1 . .
H H231 -0.3288 0.4003 0.2071 0.038 Uiso calc 1 . .
C C232 -0.3661(4) 0.4820(10) 0.1863(2) 0.031(3) Uani d 1 . .
C C233 -0.4023(4) 0.5217(12) 0.1823(2) 0.037(4) Uani d 1 . .
H H233 -0.4114 0.5570 0.1703 0.044 Uiso calc 1 . .
C C234 -0.4252(4) 0.5101(11) 0.1959(2) 0.034(3) Uani d 1 . .
H H234 -0.4508 0.5361 0.1927 0.041 Uiso calc 1 . .
C C235 0.5179(4) 0.2768(11) 0.2233(2) 0.036(4) Uani d 1 . .
H H235 0.5009 0.3119 0.2130 0.043 Uiso calc 1 . .
C C236 0.5121(5) 0.1870(12) 0.2235(3) 0.040(4) Uani d 1 . .
H H236 0.4905 0.1598 0.2140 0.048 Uiso calc 1 . .
C C237 0.5388(4) 0.1350(10) 0.2380(2) 0.032(3) Uani d 1 . .
C C238 0.5686(4) 0.1770(11) 0.2515(2) 0.033(3) Uani d 1 . .
H H238 0.5875 0.1430 0.2612 0.039 Uiso calc 1 . .
C C239 0.5713(5) 0.2694(11) 0.2511(2) 0.036(4) Uani d 1 . .
H H239 0.5914 0.2986 0.2611 0.044 Uiso calc 1 . .
C C240 0.5330(4) 0.0342(11) 0.2383(2) 0.033(3) Uani d 1 . .
C C241 0.4994(4) -0.0888(10) 0.2251(2) 0.029(3) Uani d 1 . .
C C242 0.5449(4) -0.0964(11) 0.2552(2) 0.031(3) Uani d 1 . .
C C243 0.4286(5) -0.2581(12) 0.1961(2) 0.046(4) Uani d 1 . .
H H243 0.4214 -0.3185 0.1980 0.055 Uiso calc 1 . .
C C244 0.4580(5) -0.2206(11) 0.2107(2) 0.048(5) Uani d 1 . .
H H244 0.4709 -0.2542 0.2225 0.058 Uiso calc 1 . .
C C245 0.4690(4) -0.1332(11) 0.2083(2) 0.031(3) Uani d 1 . .
C C246 0.4504(5) -0.0857(12) 0.1907(2) 0.045(4) Uani d 1 . .
H H246 0.4575 -0.0253 0.1887 0.054 Uiso calc 1 . .
C C247 0.4208(4) -0.1295(12) 0.1760(2) 0.040(4) Uani d 1 . .
H H247 0.4087 -0.0989 0.1636 0.048 Uiso calc 1 . .
C C248 0.6048(5) -0.1561(12) 0.3074(2) 0.049(5) Uani d 1 . .
H H248 0.6216 -0.1265 0.3188 0.059 Uiso calc 1 . .
C C249 0.5899(4) -0.1074(12) 0.2900(2) 0.043(4) Uani d 1 . .
H H249 0.5970 -0.0460 0.2891 0.051 Uiso calc 1 . .
C C250 0.5643(4) -0.1494(11) 0.2735(2) 0.031(3) Uani d 1 . .
C C251 0.5573(5) -0.2396(11) 0.2749(2) 0.039(4) Uani d 1 . .
H H251 0.5414 -0.2707 0.2634 0.047 Uiso calc 1 . .
C C252 0.5736(5) -0.2864(12) 0.2934(2) 0.044(4) Uani d 1 . .
H H252 0.5679 -0.3484 0.2945 0.052 Uiso calc 1 . .
C C253 0.6768(5) -0.1825(14) 0.3594(2) 0.047(4) Uani d 1 . .
H H253 0.6943 -0.2122 0.3528 0.056 Uiso calc 1 . .
C C254 0.6904(5) -0.1112(12) 0.3720(3) 0.044(4) Uani d 1 . .
H H254 0.7167 -0.0903 0.3736 0.052 Uiso calc 1 . .
C C255 0.6659(5) -0.0701(12) 0.3822(2) 0.047(4) Uani d 1 . .
C C256 0.6283(6) -0.0974(18) 0.3776(4) 0.083(8) Uani d 1 . .
H H256 0.6098 -0.0669 0.3834 0.100 Uiso calc 1 . .
C C257 0.6165(6) -0.1673(19) 0.3649(4) 0.085(9) Uani d 1 . .
H H257 0.5897 -0.1854 0.3621 0.102 Uiso calc 1 . .
C C258 0.6785(5) 0.0073(12) 0.3960(3) 0.045(4) Uani d 1 . .
C C259 0.7185(4) 0.1249(11) 0.4065(2) 0.036(4) Uani d 1 . .
C C260 0.6714(5) 0.0938(13) 0.4225(2) 0.046(4) Uani d 1 . .
C C261 0.7920(7) 0.3122(18) 0.4151(4) 0.091(9) Uani d 1 . .
H H261 0.7981 0.3642 0.4235 0.109 Uiso calc 1 . .
C C262 0.7622(7) 0.2606(18) 0.4174(4) 0.089(9) Uani d 1 . .
H H262 0.7487 0.2743 0.4277 0.106 Uiso calc 1 . .
C C263 0.7510(4) 0.1856(12) 0.4044(2) 0.040(4) Uani d 1 . .
C C264 0.7716(5) 0.1757(14) 0.3892(3) 0.054(5) Uani d 1 . .
H H264 0.7636 0.1307 0.3790 0.065 Uiso calc 1 . .
C C265 0.8021(5) 0.2275(13) 0.3887(2) 0.046(4) Uani d 1 . .
H H265 0.8161 0.2154 0.3786 0.055 Uiso calc 1 . .
C C266 0.5937(8) 0.089(3) 0.4522(4) 0.127(15) Uani d 1 . .
H H266 0.5690 0.0605 0.4512 0.152 Uiso calc 1 . .
C C267 0.6137(8) 0.065(2) 0.4386(4) 0.115(12) Uani d 1 . .
H H267 0.6052 0.0164 0.4294 0.138 Uiso calc 1 . .
C C268 0.6483(5) 0.1145(14) 0.4381(2) 0.049(5) Uani d 1 . .
C C269 0.6621(7) 0.172(2) 0.4537(4) 0.110(12) Uani d 1 . .
H H269 0.6875 0.1980 0.4556 0.132 Uiso calc 1 . .
C C270 0.6386(7) 0.192(2) 0.4670(4) 0.096(10) Uani d 1 . .
H H270 0.6466 0.2391 0.4767 0.115 Uiso calc 1 . .
C C271 0.5904(6) 0.3628(13) 0.4989(3) 0.060(6) Uani d 1 . .
H H271 0.6130 0.3387 0.5083 0.072 Uiso calc 1 . .
C C272 0.5845(6) 0.4557(13) 0.4982(3) 0.066(6) Uani d 1 . .
H H272 0.6024 0.4939 0.5074 0.080 Uiso calc 1 . .
C C273 0.5526(4) 0.4917(10) 0.4843(3) 0.040(4) Uani d 1 . .
C C274 0.5258(5) 0.4331(15) 0.4717(3) 0.058(5) Uani d 1 . .
H H274 0.5029 0.4548 0.4622 0.070 Uiso calc 1 . .
C C275 0.5343(5) 0.3413(14) 0.4737(3) 0.053(5) Uani d 1 . .
H H275 0.5164 0.3012 0.4651 0.063 Uiso calc 1 . .
C C276 0.5441(4) 0.5892(10) 0.4852(3) 0.039(4) Uani d 1 . .
C C277 0.5585(5) 0.7188(12) 0.5018(2) 0.042(4) Uani d 1 . .
C C278 0.5073(5) 0.7114(12) 0.4742(3) 0.046(4) Uani d 1 . .
C C279 0.6330(9) 0.7749(16) 0.5508(4) 0.128(10) Uani d 1 . .
H H279 0.6506 0.7422 0.5614 0.153 Uiso calc 1 . .
C C280 0.6124(8) 0.7293(17) 0.5324(4) 0.116(8) Uani d 1 . .
H H280 0.6195 0.6698 0.5296 0.139 Uiso calc 1 . .
C C281 0.5829(5) 0.7728(12) 0.5191(3) 0.053(5) Uani d 1 . .
C C282 0.5767(5) 0.8588(12) 0.5228(3) 0.049(5) Uani d 1 . .
H H282 0.5568 0.8909 0.5132 0.058 Uiso calc 1 . .
C C283 0.5981(5) 0.9021(12) 0.5399(3) 0.046(4) Uani d 1 . .
H H283 0.5920 0.9628 0.5423 0.055 Uiso calc 1 . .
C C284 0.4187(5) 0.7555(15) 0.4307(3) 0.068(6) Uani d 1 . .
H H284 0.4022 0.7239 0.4195 0.082 Uiso calc 1 . .
C C285 0.4501(5) 0.7127(14) 0.4431(3) 0.055(5) Uani d 1 . .
H H285 0.4558 0.6522 0.4403 0.066 Uiso calc 1 . .
C C286 0.4729(4) 0.7554(12) 0.4594(3) 0.047(4) Uani d 1 . .
C C287 0.4642(6) 0.8435(15) 0.4623(3) 0.068(6) Uani d 1 . .
H H287 0.4803 0.8758 0.4735 0.082 Uiso calc 1 . .
C C288 0.4326(5) 0.8867(14) 0.4495(3) 0.063(6) Uani d 1 . .
H H288 0.4267 0.9475 0.4520 0.075 Uiso calc 1 . .
N N1 -0.6808(5) 0.8220(13) 0.1556(2) 0.064(5) Uani d 1 . .
N N2 -0.8990(4) 0.9663(10) 0.2120(2) 0.043(3) Uani d 1 . .
N N3 -0.8526(4) 1.3307(10) 0.10347(19) 0.041(3) Uani d 1 . .
N N4 -0.7975(4) 0.9746(11) 0.17066(19) 0.040(3) Uani d 1 . .
N N5 -0.8378(3) 1.1009(9) 0.15890(17) 0.029(3) Uani d 1 . .
N N6 -0.7864(3) 1.0611(9) 0.14295(16) 0.031(3) Uani d 1 . .
N N7 -0.8932(3) 1.3682(8) 0.05603(17) 0.027(3) Uani d 1 . .
N N8 -1.0916(3) 1.3442(9) -0.07061(18) 0.033(3) Uani d 1 . .
N N9 -0.9389(3) 0.8128(9) -0.01343(19) 0.034(3) Uani d 1 . .
N N10 -0.9767(3) 1.2697(9) -0.01239(17) 0.029(3) Uani d 1 . .
N N11 -0.9901(4) 1.1300(9) -0.03017(18) 0.033(3) Uani d 1 . .
N N12 -0.9364(3) 1.1408(9) -0.00063(17) 0.030(3) Uani d 1 . .
N N19 -0.8970(3) 0.6610(9) -0.03388(18) 0.031(3) Uani d 1 . .
N N20 -0.6820(3) 0.8046(9) -0.09448(16) 0.027(3) Uani d 1 . .
N N21 -0.8504(4) 0.2870(10) -0.14041(18) 0.039(3) Uani d 1 . .
N N22 -0.7970(3) 0.6546(9) -0.07667(16) 0.027(3) Uani d 1 . .
N N23 -0.7857(3) 0.5651(9) -0.10371(16) 0.028(3) Uani d 1 . .
N N24 -0.8381(3) 0.5302(9) -0.08830(18) 0.032(3) Uani d 1 . .
N N25 -0.5888(3) 0.8277(8) -0.07229(16) 0.027(3) Uani d 1 . .
N N26 -0.3879(3) 0.8319(8) 0.05619(16) 0.025(3) Uani d 1 . .
N N27 -0.4523(3) 0.2874(8) -0.02509(18) 0.028(3) Uani d 1 . .
N N28 -0.4911(3) 0.6106(8) -0.03203(15) 0.022(2) Uani d 1 . .
N N29 -0.4434(3) 0.6087(8) 0.00066(15) 0.024(3) Uani d 1 . .
N N30 -0.4793(3) 0.7423(8) -0.01106(16) 0.024(3) Uani d 1 . .
N N31 1.1118(3) -0.7474(9) 0.81113(18) 0.031(3) Uani d 1 . .
N N32 0.9160(4) -0.7288(9) 0.6861(2) 0.038(3) Uani d 1 . .
N N33 1.0677(4) -0.1906(9) 0.73973(17) 0.033(3) Uani d 1 . .
N N34 1.0706(3) -0.5192(8) 0.75495(17) 0.028(3) Uani d 1 . .
N N35 1.0181(3) -0.5088(8) 0.72464(15) 0.025(3) Uani d 1 . .
N N36 1.0319(3) -0.6454(8) 0.74318(15) 0.024(3) Uani d 1 . .
N N43 1.1076(4) -0.0341(9) 0.7192(2) 0.038(3) Uani d 1 . .
N N44 1.3134(4) -0.2045(10) 0.65442(19) 0.039(3) Uani d 1 . .
N N45 1.1400(4) 0.2943(9) 0.60210(18) 0.038(3) Uani d 1 . .
N N46 1.1539(3) 0.0665(9) 0.65792(16) 0.028(3) Uani d 1 . .
N N47 1.2070(3) 0.0309(9) 0.64279(17) 0.031(3) Uani d 1 . .
N N48 1.2005(3) -0.0454(9) 0.67291(16) 0.030(3) Uani d 1 . .
N N55 1.0994(4) 0.3265(9) 0.55441(17) 0.037(3) Uani d 1 . .
N N56 1.0473(5) -0.2242(11) 0.4752(3) 0.057(4) Uani d 1 . .
N N57 0.9057(4) 0.3094(10) 0.42527(18) 0.040(3) Uani d 1 . .
N N58 1.0150(4) 0.2283(9) 0.48648(17) 0.035(3) Uani d 1 . .
N N59 1.0010(4) 0.0916(9) 0.46764(17) 0.035(3) Uani d 1 . .
N N60 1.0521(4) 0.0974(9) 0.49888(17) 0.034(3) Uani d 1 . .
N N61 0.0928(6) 0.6242(11) 0.4528(3) 0.067(5) Uani d 1 . .
N N62 0.3195(4) 0.8078(12) 0.4099(3) 0.066(5) Uani d 1 . .
N N63 0.1666(4) 0.2965(10) 0.34420(18) 0.039(3) Uani d 1 . .
N N64 0.2030(4) 0.6366(9) 0.41742(18) 0.036(3) Uani d 1 . .
N N65 0.2182(3) 0.5649(10) 0.38874(18) 0.036(3) Uani d 1 . .
N N66 0.1645(3) 0.5143(9) 0.40163(18) 0.033(3) Uani d 1 . .
N N67 0.1172(4) 0.2554(9) 0.29874(19) 0.038(3) Uani d 1 . .
N N68 0.0568(4) 0.8081(10) 0.2308(2) 0.037(3) Uani d 1 . .
N N69 -0.0987(4) 0.2788(10) 0.17680(18) 0.036(3) Uani d 1 . .
N N70 0.0606(4) 0.4773(9) 0.24419(18) 0.035(3) Uani d 1 . .
N N71 0.0042(3) 0.4913(9) 0.21577(17) 0.031(3) Uani d 1 . .
N N72 0.0183(3) 0.3530(9) 0.23387(17) 0.031(3) Uani d 1 . .
N N73 -0.3452(3) 0.7934(8) 0.10371(16) 0.027(3) Uani d 1 . .
N N74 -0.1924(3) 0.2888(8) 0.15501(17) 0.027(3) Uani d 1 . .
N N75 -0.4134(3) 0.4636(9) 0.21350(18) 0.032(3) Uani d 1 . .
N N76 -0.2960(3) 0.5235(8) 0.14500(16) 0.025(3) Uani d 1 . .
N N77 -0.3101(3) 0.4372(8) 0.17266(15) 0.023(3) Uani d 1 . .
N N78 -0.3484(3) 0.5683(8) 0.15960(16) 0.024(2) Uani d 1 . .
N N79 0.5469(4) 0.3186(9) 0.23728(19) 0.034(3) Uani d 1 . .
N N80 0.4090(3) -0.2139(9) 0.17899(18) 0.032(3) Uani d 1 . .
N N81 0.5971(4) -0.2437(9) 0.30929(19) 0.035(3) Uani d 1 . .
N N82 0.5538(3) -0.0100(9) 0.25443(18) 0.032(3) Uani d 1 . .
N N83 0.5180(3) -0.1388(9) 0.24050(18) 0.031(3) Uani d 1 . .
N N84 0.5061(3) -0.0010(8) 0.22283(17) 0.028(3) Uani d 1 . .
N N85 0.6404(4) -0.2113(11) 0.3562(2) 0.046(4) Uani d 1 . .
N N86 0.8143(4) 0.2956(10) 0.4016(2) 0.044(3) Uani d 1 . .
N N87 0.6053(4) 0.1480(11) 0.4669(2) 0.048(4) Uani d 1 . .
N N88 0.6585(4) 0.0218(11) 0.4097(2) 0.048(4) Uani d 1 . .
N N89 0.7002(4) 0.1494(10) 0.42143(19) 0.041(3) Uani d 1 . .
N N90 0.7099(4) 0.0576(11) 0.39370(19) 0.042(3) Uani d 1 . .
N N91 0.5650(4) 0.3066(9) 0.4866(2) 0.040(3) Uani d 1 . .
N N92 0.6277(6) 0.8603(11) 0.5532(3) 0.075(6) Uani d 1 . .
N N93 0.4109(4) 0.8420(12) 0.4340(3) 0.062(5) Uani d 1 . .
N N94 0.5132(4) 0.6235(10) 0.4713(2) 0.046(4) Uani d 1 . .
N N95 0.5281(4) 0.7612(10) 0.4894(2) 0.046(4) Uani d 1 . .
N N96 0.5685(4) 0.6351(10) 0.4997(2) 0.046(4) Uani d 1 . .
Zn Zn1_a -0.8696(4) 1.4352(14) 0.0829(3) 0.0333(15) Uani d 0.455(8) A 1
I I1_a -0.9261(4) 1.5141(6) 0.09395(11) 0.058(2) Uani d 0.455(8) A 1
I I2_a -0.8075(3) 1.5039(12) 0.0763(2) 0.078(2) Uani d 0.455(8) A 1
Zn Zn1A_b -0.8765(5) 1.4350(18) 0.0835(3) 0.0333(15) Uani d 0.416(11) A 2
I I1A_b -0.9418(3) 1.4909(6) 0.08976(12) 0.058(2) Uani d 0.416(11) A 2
I I2A_b -0.8193(3) 1.5287(8) 0.0795(2) 0.078(2) Uani d 0.416(11) A 2
Zn Zn1B_c -0.8602(6) 1.433(2) 0.0819(4) 0.0333(15) Uani d 0.130(10) A 3
I I1B_c -0.9090(8) 1.5256(12) 0.0964(2) 0.058(2) Uani d 0.130(10) A 3
I I2B_c -0.8004(8) 1.509(3) 0.0763(6) 0.078(2) Uani d 0.130(10) A 3
Zn Zn2_a -1.1376(8) 1.4122(17) -0.0896(3) 0.0279(8) Uani d 0.323(10) B 1
I I3_a -1.1504(3) 1.5441(6) -0.06780(12) 0.0376(8) Uani d 0.323(10) B 1
I I4_a -1.1166(3) 1.4393(7) -0.12255(14) 0.0463(10) Uani d 0.323(10) B 1
Zn Zn2A_b -1.1356(4) 1.4098(8) -0.09201(12) 0.0279(8) Uani d 0.677(10) B 2
I I3A_b -1.15168(11) 1.5530(3) -0.07479(8) 0.0376(8) Uani d 0.677(10) B 2
I I4A_b -1.11572(12) 1.4061(4) -0.12596(6) 0.0463(10) Uani d 0.677(10) B 2
Zn Zn3_a -0.9374(14) 0.682(4) -0.0170(8) 0.0322(6) Uani d 0.053(9) C 1
I I5_a -0.9993(12) 0.596(3) -0.0316(8) 0.0474(6) Uani d 0.053(9) C 1
I I6_a -0.8907(14) 0.632(3) 0.0160(7) 0.0470(6) Uani d 0.053(9) C 1
Zn Zn3A_b -0.92616(9) 0.67596(18) -0.01112(4) 0.0322(6) Uani d 0.947(9) C 2
I I5A_b -0.98877(7) 0.58360(13) -0.02294(5) 0.0474(6) Uani d 0.947(9) C 2
I I6A_b -0.87734(8) 0.64794(14) 0.02307(4) 0.0470(6) Uani d 0.947(9) C 2
Zn Zn4_a -0.6330(3) 0.8815(11) -0.0955(2) 0.0223(10) Uani d 0.580(19) D 1
I I7_a -0.6442(4) 1.0373(9) -0.07968(17) 0.0276(11) Uani d 0.580(19) D 1
I I8_a -0.6193(3) 0.8439(9) -0.13015(16) 0.0240(10) Uani d 0.580(19) D 1
Zn Zn4A_b -0.6340(4) 0.8869(15) -0.0941(3) 0.0223(10) Uani d 0.420(19) D 2
I I7A_b -0.6471(6) 1.0385(13) -0.08443(17) 0.0276(11) Uani d 0.420(19) D 2
I I8A_b -0.6124(4) 0.8455(14) -0.1265(2) 0.0240(10) Uani d 0.420(19) D 2
Zn Zn5 -0.45245(5) 0.14924(13) -0.02966(3) 0.0323(4) Uani d 1 . .
I I9 -0.51906(3) 0.10913(9) -0.05298(2) 0.0494(3) Uani d 1 . .
I I10 -0.43025(4) 0.07444(9) 0.00519(2) 0.0455(3) Uani d 1 . .
Zn Zn6_a 1.1423(7) -0.816(2) 0.8371(4) 0.0322(12) Uani d 0.070(7) E 1
I I11_a 1.2047(8) -0.877(2) 0.8300(4) 0.0561(18) Uani d 0.070(7) E 1
I I12_a 1.0898(11) -0.9015(18) 0.8495(3) 0.0525(15) Uani d 0.070(7) E 1
Zn Zn6A_b 1.1336(6) -0.815(2) 0.8387(4) 0.0322(12) Uani d 0.314(19) E 2
I I11A_b 1.1932(5) -0.9040(12) 0.8352(2) 0.0561(18) Uani d 0.314(19) E 2
I I12A_b 1.0722(7) -0.8834(11) 0.8465(2) 0.0525(15) Uani d 0.314(19) E 2
Zn Zn6B_c 1.1268(3) -0.8167(10) 0.83901(19) 0.0322(12) Uani d 0.61(2) E 3
I I11B_c 1.1825(3) -0.9236(6) 0.83823(11) 0.0561(18) Uani d 0.61(2) E 3
I I12B_c 1.0598(3) -0.8660(6) 0.84410(10) 0.0525(15) Uani d 0.61(2) E 3
Zn Zn7_a 0.8677(5) -0.7932(13) 0.6692(3) 0.0359(12) Uani d 0.188(13) F 1
I I13_a 0.8465(5) -0.9066(10) 0.6924(3) 0.0573(19) Uani d 0.188(13) F 1
I I14_a 0.8829(9) -0.833(2) 0.6358(3) 0.046(3) Uani d 0.188(13) F 1
Zn Zn7A_b 0.86930(19) -0.7920(5) 0.66579(12) 0.0359(12) Uani d 0.67(2) F 2
I I13A_b 0.8467(2) -0.9243(7) 0.6845(2) 0.0573(19) Uani d 0.67(2) F 2
I I14A_b 0.88576(12) -0.8139(6) 0.63152(11) 0.046(3) Uani d 0.67(2) F 2
Zn Zn7B_c 0.8719(6) -0.7824(16) 0.6633(4) 0.0359(12) Uani d 0.14(2) F 3
I I13B_c 0.8530(10) -0.920(3) 0.6815(9) 0.0573(19) Uani d 0.14(2) F 3
I I14B_c 0.8873(12) -0.790(2) 0.6288(5) 0.046(3) Uani d 0.14(2) F 3
Zn Zn8_a 0.5421(4) -0.5417(10) 0.7112(3) 0.0607(16) Uani d 0.206(5) G 1
I I15_a 0.4789(3) -0.4961(7) 0.6877(2) 0.0709(11) Uani d 0.206(5) G 1
I I16_a 0.5672(4) -0.4775(7) 0.7472(2) 0.0672(11) Uani d 0.206(5) G 1
Zn Zn8A_b 0.5615(5) -0.5387(10) 0.7253(3) 0.0607(16) Uani d 0.120(3) G 2
I I15A_b 0.4987(4) -0.4656(9) 0.7063(3) 0.0709(11) Uani d 0.120(3) G 2
I I16A_b 0.5969(5) -0.4969(9) 0.7618(2) 0.0672(11) Uani d 0.120(3) G 2
Zn Zn8B_c 0.5352(2) -0.5447(5) 0.70542(12) 0.0607(16) Uani d 0.429(5) G 3
I I15B_c 0.47202(14) -0.5151(3) 0.67797(10) 0.0709(11) Uani d 0.429(5) G 3
I I16B_c 0.55020(17) -0.4576(3) 0.73957(9) 0.0672(11) Uani d 0.429(5) G 3
Zn Zn8C_d 0.5745(3) -0.5405(6) 0.73181(16) 0.0607(16) Uani d 0.245(3) G 4
I I15C_d 0.6181(2) -0.5132(4) 0.76823(12) 0.0709(11) Uani d 0.245(3) G 4
I I16C_d 0.5131(2) -0.4440(4) 0.71931(13) 0.0672(11) Uani d 0.245(3) G 4
Zn Zn9_a 1.0738(16) -0.056(4) 0.7397(8) 0.0290(13) Uani d 0.21(4) H 1
I I17_a 1.0088(6) 0.0241(14) 0.7257(3) 0.0394(11) Uani d 0.21(4) H 1
I I18_a 1.1182(7) -0.0170(17) 0.7740(3) 0.0397(9) Uani d 0.21(4) H 1
Zn Zn9A_b 1.0792(4) -0.0509(10) 0.7423(2) 0.0290(13) Uani d 0.79(4) H 2
I I17A_b 1.0148(2) 0.0358(5) 0.73035(16) 0.0394(11) Uani d 0.79(4) H 2
I I18A_b 1.1260(3) -0.0241(4) 0.77723(13) 0.0397(9) Uani d 0.79(4) H 2
Zn Zn10_a 0.3653(10) -1.279(2) 0.6520(4) 0.0417(8) Uani d 0.13(2) I 1
I I19_a 0.3556(9) -1.4306(14) 0.6674(4) 0.0555(10) Uani d 0.13(2) I 1
I I20_a 0.3870(9) -1.260(3) 0.6192(4) 0.0681(9) Uani d 0.13(2) I 1
Zn Zn1J_b 0.36070(14) -1.2883(3) 0.65566(7) 0.0417(8) Uani d 0.87(2) I 2
I I19A_b 0.34343(19) -1.43452(17) 0.67130(7) 0.0555(10) Uani d 0.87(2) I 2
I I20A_b 0.37895(15) -1.2716(4) 0.62149(6) 0.0681(9) Uani d 0.87(2) I 2
Zn Zn11_a 0.6601(2) -1.2832(4) 0.82211(9) 0.0342(19) Uani d 0.633(15) J 1
I I21_a 0.6146(3) -1.3942(5) 0.83376(11) 0.070(3) Uani d 0.633(15) J 1
I I22_a 0.7226(2) -1.3247(5) 0.81189(9) 0.061(2) Uani d 0.633(15) J 1
Zn Zn1K_b 0.6695(7) -1.276(3) 0.8217(5) 0.0342(19) Uani d 0.167(9) J 2
I I21A_b 0.6257(7) -1.4017(18) 0.8298(5) 0.070(3) Uani d 0.167(9) J 2
I I22A_b 0.7348(4) -1.2887(13) 0.8122(3) 0.061(2) Uani d 0.167(9) J 2
Zn Zn3K_c 0.6506(7) -1.288(2) 0.8239(6) 0.0342(19) Uani d 0.198(15) J 3
I I21B_c 0.6097(10) -1.3986(19) 0.8392(4) 0.070(3) Uani d 0.198(15) J 3
I I22B_c 0.7150(5) -1.3394(16) 0.8168(3) 0.061(2) Uani d 0.198(15) J 3
Zn Zn12_a 1.1289(6) 0.3949(17) 0.5804(4) 0.0335(11) Uani d 0.241(9) K 1
I I23_a 1.0753(6) 0.4737(11) 0.5927(2) 0.0486(9) Uani d 0.241(9) K 1
I I24_a 1.1919(5) 0.4627(11) 0.57487(16) 0.0683(13) Uani d 0.241(9) K 1
Zn Zn1L_b 1.11976(17) 0.3988(5) 0.58163(12) 0.0335(11) Uani d 0.695(11) K 2
I I23A_b 1.06186(13) 0.4705(3) 0.59268(6) 0.0486(9) Uani d 0.695(11) K 2
I I24A_b 1.17604(16) 0.4963(3) 0.57649(4) 0.0683(13) Uani d 0.695(11) K 2
Zn Zn3L_c 1.1388(9) 0.377(2) 0.5780(4) 0.0335(11) Uani d 0.061(4) K 3
I I23B_c 1.0962(11) 0.4827(16) 0.5916(3) 0.0486(9) Uani d 0.061(4) K 3
I I24B_c 1.2034(9) 0.430(2) 0.5703(5) 0.0683(13) Uani d 0.061(4) K 3
Zn Zn13_a 0.8634(4) 0.3726(15) 0.4025(3) 0.0357(6) Uani d 0.521(15) L 1
I I25_a 0.8480(4) 0.5254(12) 0.4169(2) 0.0352(12) Uani d 0.521(15) L 1
I I26_a 0.8770(4) 0.3479(14) 0.3673(3) 0.0354(14) Uani d 0.521(15) L 1
Zn Zn1M_b 0.8637(4) 0.3709(16) 0.4020(3) 0.0357(6) Uani d 0.479(15) L 2
I I25A_b 0.8569(4) 0.5195(14) 0.4193(3) 0.0352(12) Uani d 0.479(15) L 2
I I26A_b 0.8849(4) 0.3375(15) 0.3691(3) 0.0354(14) Uani d 0.479(15) L 2
Zn Zn14_a 1.0635(5) -0.3652(7) 0.4771(3) 0.0495(19) Uani d 0.319(14) M 1
I I27_a 1.1025(8) -0.4141(8) 0.5126(3) 0.076(3) Uani d 0.319(14) M 1
I I28_a 0.9984(6) -0.4389(9) 0.4595(4) 0.073(3) Uani d 0.319(14) M 1
Zn Zn1N_b 1.0532(8) -0.3629(9) 0.4702(5) 0.0495(19) Uani d 0.25(2) M 2
I I27A_b 1.0861(12) -0.4260(11) 0.5058(4) 0.076(3) Uani d 0.25(2) M 2
I I28A_b 0.9875(7) -0.4268(15) 0.4503(6) 0.073(3) Uani d 0.25(2) M 2
Zn Zn4N_c 1.0706(10) -0.3584(14) 0.4789(7) 0.0495(19) Uani d 0.087(13) M 3
I I27B_c 1.1155(13) -0.404(3) 0.5131(5) 0.076(3) Uani d 0.087(13) M 3
I I28B_c 1.0111(12) -0.457(2) 0.4677(8) 0.073(3) Uani d 0.087(13) M 3
Zn Zn5N_d 1.0446(5) -0.3615(8) 0.4672(2) 0.0495(19) Uani d 0.337(18) M 4
I I27C_d 1.0682(6) -0.4353(7) 0.5022(2) 0.076(3) Uani d 0.337(18) M 4
I I28C_d 0.9793(4) -0.4029(10) 0.4432(3) 0.073(3) Uani d 0.337(18) M 4
Zn Zn15_a 0.3652(3) 0.8953(8) 0.40889(16) 0.0451(16) Uani d 0.325(6) N 1
I I29_a 0.3803(2) 0.9082(9) 0.37435(16) 0.0748(17) Uani d 0.325(6) N 1
I I30_a 0.3431(2) 1.0303(5) 0.42639(18) 0.068(2) Uani d 0.325(6) N 1
Zn Zn1O_b 0.3631(3) 0.9100(8) 0.4156(2) 0.0451(16) Uani d 0.348(19) N 2
I I29A_b 0.3855(4) 0.9492(16) 0.3835(2) 0.0748(17) Uani d 0.348(19) N 2
I I30A_b 0.3386(3) 1.0339(8) 0.4354(3) 0.068(2) Uani d 0.348(19) N 2
Zn Zn1T_c 0.3612(4) 0.9119(10) 0.4179(3) 0.0451(16) Uani d 0.291(19) N 3
I I29B_c 0.3771(5) 0.9537(18) 0.3845(3) 0.0748(17) Uani d 0.291(19) N 3
I I30B_c 0.3414(4) 1.0218(8) 0.4422(3) 0.068(2) Uani d 0.291(19) N 3
Zn Zn1U_d 0.3691(7) 0.880(3) 0.4067(5) 0.0451(16) Uani d 0.034(5) N 4
I I29C_d 0.3566(16) 1.036(3) 0.4184(8) 0.0748(17) Uani d 0.034(5) N 4
I I30C_d 0.381(2) 0.871(4) 0.3711(7) 0.068(2) Uani d 0.034(5) N 4
Zn Zn16_a 0.1502(8) 0.198(2) 0.3260(5) 0.0381(10) Uani d 0.20(2) O 1
I I31_a 0.2103(5) 0.1457(13) 0.3150(3) 0.0579(11) Uani d 0.20(2) O 1
I I32_a 0.1050(7) 0.0889(15) 0.3371(4) 0.0707(12) Uani d 0.20(2) O 1
Zn Zn1P_b 0.1557(2) 0.1908(4) 0.32293(12) 0.0381(10) Uani d 0.80(2) O 2
I I31A_b 0.21671(13) 0.1636(4) 0.30984(9) 0.0579(11) Uani d 0.80(2) O 2
I I32A_b 0.1174(2) 0.0771(3) 0.33870(8) 0.0707(12) Uani d 0.80(2) O 2
Zn Zn17_a 0.0596(7) 0.9452(12) 0.2280(3) 0.0357(6) Uani d 0.117(7) P 1
I I33_a -0.0054(5) 1.0255(11) 0.2137(3) 0.0492(6) Uani d 0.117(7) P 1
I I34_a 0.1001(6) 0.9806(12) 0.2642(3) 0.0536(6) Uani d 0.117(7) P 1
Zn Zn1Q_b 0.07066(9) 0.94419(17) 0.23441(5) 0.0357(6) Uani d 0.883(7) P 2
I I33A_b 0.00786(8) 1.03705(13) 0.22258(5) 0.0492(6) Uani d 0.883(7) P 2
I I34A_b 0.11624(9) 0.96664(14) 0.26990(4) 0.0536(6) Uani d 0.883(7) P 2
Zn Zn18_a -0.1426(5) 0.2186(14) 0.1540(3) 0.0318(10) Uani d 0.37(4) Q 1
I I35_a -0.1278(9) 0.246(2) 0.1191(4) 0.047(2) Uani d 0.37(4) Q 1
I I36_a -0.1512(6) 0.0624(17) 0.1680(4) 0.0398(18) Uani d 0.37(4) Q 1
Zn Zn1R_b -0.1432(3) 0.2136(9) 0.1553(2) 0.0318(10) Uani d 0.63(4) Q 2
I I35A_b -0.1229(6) 0.2339(16) 0.1217(3) 0.047(2) Uani d 0.63(4) Q 2
I I36A_b -0.1584(5) 0.0629(9) 0.1699(3) 0.0398(18) Uani d 0.63(4) Q 2
Zn Zn19 -0.35555(5) 0.89516(12) 0.08203(2) 0.0303(4) Uani d 1 . .
I I37 -0.29000(3) 0.92769(10) 0.07312(2) 0.0511(3) Uani d 1 . .
I I38 -0.40047(4) 1.00471(8) 0.09470(2) 0.0472(3) Uani d 1 . .
Zn Zn20_a 0.5560(4) 0.4591(9) 0.23700(18) 0.0312(14) Uani d 0.68(3) R 1
I I39_a 0.6020(3) 0.5030(6) 0.27058(14) 0.0460(12) Uani d 0.68(3) R 1
I I40_a 0.4900(2) 0.5368(6) 0.22239(19) 0.0532(14) Uani d 0.68(3) R 1
Zn Zn2J_b 0.5538(9) 0.455(2) 0.2321(3) 0.0312(14) Uani d 0.32(3) R 2
I I39A_b 0.5918(4) 0.5063(15) 0.2681(3) 0.0460(12) Uani d 0.32(3) R 2
I I40A_b 0.4885(6) 0.5275(13) 0.2168(2) 0.0532(14) Uani d 0.32(3) R 2
Zn Zn21_a 0.3612(5) -0.2716(14) 0.15904(18) 0.0223(15) Uani d 0.497(12) S 1
I I41_a 0.3391(3) -0.4130(12) 0.1745(3) 0.0350(12) Uani d 0.497(12) S 1
I I42_a 0.3817(4) -0.2661(12) 0.12555(17) 0.0276(10) Uani d 0.497(12) S 1
Zn Zn2K_b 0.3656(5) -0.2694(14) 0.15532(17) 0.0223(15) Uani d 0.503(12) S 2
I I41A_b 0.3480(3) -0.4097(12) 0.1736(3) 0.0350(12) Uani d 0.503(12) S 2
I I42A_b 0.3866(4) -0.2668(12) 0.12182(17) 0.0276(10) Uani d 0.503(12) S 2
Zn Zn22_a 0.6292(6) -0.3078(15) 0.3351(4) 0.0365(7) Uani d 0.145(7) T 1
I I43_a 0.5750(5) -0.3843(12) 0.3470(2) 0.0704(7) Uani d 0.145(7) T 1
I I44_a 0.6880(5) -0.3903(11) 0.3293(2) 0.0703(8) Uani d 0.145(7) T 1
Zn Zn2L_b 0.61654(9) -0.3165(2) 0.33632(5) 0.0365(7) Uani d 0.855(7) T 2
I I43A_b 0.55706(10) -0.37712(17) 0.34754(3) 0.0704(7) Uani d 0.855(7) T 2
I I44A_b 0.67018(9) -0.42185(18) 0.33155(3) 0.0703(8) Uani d 0.855(7) T 2
Zn Zn23_a 0.57685(13) 0.16937(17) 0.48987(7) 0.0430(7) Uani d 0.919(14) U 1
I I45_a 0.51353(13) 0.0780(2) 0.47877(8) 0.0674(10) Uani d 0.919(14) U 1
I I46_a 0.62492(14) 0.14450(18) 0.52432(6) 0.0706(8) Uani d 0.919(14) U 1
Zn Zn2M_b 0.5665(14) 0.1677(15) 0.4839(6) 0.0430(7) Uani d 0.081(14) U 2
I I45A_b 0.5010(12) 0.098(2) 0.4712(7) 0.0674(10) Uani d 0.081(14) U 2
I I46A_b 0.6108(14) 0.133(2) 0.5189(5) 0.0706(8) Uani d 0.081(14) U 2
Zn Zn24_a 0.6538(5) -0.0734(10) 0.5791(2) 0.0500(8) Uani d 0.160(3) V 1
I I47_a 0.6099(5) 0.0290(8) 0.59282(17) 0.0730(8) Uani d 0.160(3) V 1
I I48_a 0.7156(4) -0.0364(9) 0.5680(2) 0.0670(7) Uani d 0.160(3) V 1
Zn Zn2N_b 0.67225(10) -0.0725(2) 0.57570(5) 0.0500(8) Uani d 0.763(4) V 2
I I47A_b 0.63611(8) 0.04864(14) 0.59031(3) 0.0730(8) Uani d 0.763(4) V 2
I I48A_b 0.73202(8) -0.05279(16) 0.56123(4) 0.0670(7) Uani d 0.763(4) V 2
Zn Zn3N_c 0.6385(6) -0.0830(16) 0.5817(4) 0.0500(8) Uani d 0.075(3) V 3
I I47B_c 0.5844(7) 0.0064(15) 0.5910(3) 0.0730(8) Uani d 0.075(3) V 3
I I48B_c 0.6991(7) -0.0092(16) 0.5742(3) 0.0670(7) Uani d 0.075(3) V 3
C C289_a 0.7368(5) 0.6099(11) 0.9349(2) 0.022(4) Uani d 0.799(9) W 1
H H289_a 0.7521 0.6016 0.9242 0.027 Uiso calc 0.799(9) W 1
C C290_a 0.7091(4) 0.6889(11) 0.9287(2) 0.025(4) Uani d 0.799(9) W 1
H H290_a 0.6933 0.6915 0.9393 0.029 Uiso calc 0.799(9) W 1
C C291_a 0.7311(5) 0.7776(13) 0.9307(3) 0.036(5) Uani d 0.799(9) W 1
H H29A_a 0.7116 0.8270 0.9283 0.043 Uiso calc 0.799(9) W 1
H H29B_a 0.7455 0.7807 0.9197 0.043 Uiso calc 0.799(9) W 1
C C292_a 0.7604(6) 0.7938(15) 0.9512(3) 0.052(6) Uani d 0.799(9) W 1
H H29C_a 0.7759 0.8486 0.9502 0.062 Uiso calc 0.799(9) W 1
H H29D_a 0.7457 0.8044 0.9619 0.062 Uiso calc 0.799(9) W 1
C C293_a 0.7882(5) 0.7153(13) 0.9576(3) 0.034(5) Uani d 0.799(9) W 1
H H293_a 0.8049 0.7128 0.9475 0.041 Uiso calc 0.799(9) W 1
C C294_a 0.7665(5) 0.6255(12) 0.9560(2) 0.028(4) Uani d 0.799(9) W 1
H H29E_a 0.7521 0.6223 0.9670 0.034 Uiso calc 0.799(9) W 1
H H29F_a 0.7862 0.5763 0.9584 0.034 Uiso calc 0.799(9) W 1
O O1_a 0.7164(3) 0.5292(7) 0.93650(15) 0.022(3) Uani d 0.799(9) W 1
O O2_a 0.7270(4) 0.4735(10) 0.90683(19) 0.043(4) Uani d 0.799(9) W 1
C C295_a 0.7121(5) 0.4710(13) 0.9212(3) 0.037(5) Uani d 0.799(9) W 1
C C296_a 0.6856(7) 0.3933(15) 0.9240(3) 0.052(6) Uani d 0.799(9) W 1
H H29G_a 0.6910 0.3772 0.9386 0.078 Uiso calc 0.799(9) W 1
H H29H_a 0.6907 0.3412 0.9161 0.078 Uiso calc 0.799(9) W 1
H H29I_a 0.6579 0.4113 0.9191 0.078 Uiso calc 0.799(9) W 1
C C297_a 0.6422(5) 0.7361(14) 0.9055(3) 0.037(5) Uani d 0.799(9) W 1
H H29J_a 0.6321 0.7330 0.9179 0.056 Uiso calc 0.799(9) W 1
H H29K_a 0.6215 0.7168 0.8936 0.056 Uiso calc 0.799(9) W 1
H H29L_a 0.6499 0.7981 0.9035 0.056 Uiso calc 0.799(9) W 1
C C298_a 0.6788(4) 0.6731(12) 0.9081(2) 0.024(4) Uani d 0.799(9) W 1
H H298_a 0.6689 0.6101 0.9085 0.029 Uiso calc 0.799(9) W 1
C C299_a 0.6969(5) 0.6786(14) 0.8897(3) 0.034(5) Uani d 0.799(9) W 1
H H29M_a 0.7021 0.7417 0.8870 0.051 Uiso calc 0.799(9) W 1
H H29N_a 0.6785 0.6530 0.8775 0.051 Uiso calc 0.799(9) W 1
H H29O_a 0.7217 0.6448 0.8926 0.051 Uiso calc 0.799(9) W 1
C C300_a 0.8158(6) 0.7323(17) 0.9783(3) 0.050(6) Uani d 0.799(9) W 1
H H30A_a 0.8268 0.7930 0.9785 0.075 Uiso calc 0.799(9) W 1
H H30B_a 0.8372 0.6881 0.9807 0.075 Uiso calc 0.799(9) W 1
H H30C_a 0.8013 0.7270 0.9890 0.075 Uiso calc 0.799(9) W 1
C C301_a 0.6780(6) 0.6694(19) 0.9992(4) 0.036(5) Uani d 0.619(10) X 1
H H301_a 0.6583 0.6761 1.0077 0.044 Uiso calc 0.619(10) X 1
C C302_a 0.6661(6) 0.7275(19) 0.9806(4) 0.037(5) Uani d 0.619(10) X 1
H H302_a 0.6864 0.7171 0.9726 0.044 Uiso calc 0.619(10) X 1
C C303_a 0.6274(7) 0.6865(17) 0.9675(4) 0.036(5) Uani d 0.619(10) X 1
H H30D_a 0.6056 0.6982 0.9743 0.043 Uiso calc 0.619(10) X 1
H H30E_a 0.6205 0.7148 0.9537 0.043 Uiso calc 0.619(10) X 1
C C304_a 0.6324(7) 0.5915(17) 0.9656(4) 0.036(5) Uani d 0.619(10) X 1
H H30F_a 0.6069 0.5666 0.9577 0.043 Uiso calc 0.619(10) X 1
H H30G_a 0.6517 0.5823 0.9571 0.043 Uiso calc 0.619(10) X 1
C C305_a 0.6446(7) 0.5410(18) 0.9832(4) 0.040(6) Uani d 0.619(10) X 1
H H305_a 0.6247 0.5477 0.9916 0.048 Uiso calc 0.619(10) X 1
C C306_a 0.6848(7) 0.573(2) 0.9962(4) 0.042(5) Uani d 0.619(10) X 1
H H30H_a 0.6922 0.5410 1.0095 0.050 Uiso calc 0.619(10) X 1
H H30I_a 0.7058 0.5644 0.9888 0.050 Uiso calc 0.619(10) X 1
O O3_a 0.7184(5) 0.7110(13) 1.0111(3) 0.043(5) Uani d 0.619(10) X 1
O O4_a 0.7082(7) 0.6661(16) 1.0416(3) 0.062(6) Uani d 0.619(10) X 1
C C307_a 0.7254(10) 0.705(2) 1.0308(5) 0.055(8) Uani d 0.619(10) X 1
C C308_a 0.7664(9) 0.753(2) 1.0407(5) 0.062(9) Uani d 0.619(10) X 1
H H30J_a 0.7779 0.7754 1.0298 0.092 Uiso calc 0.619(10) X 1
H H30K_a 0.7844 0.7090 1.0491 0.092 Uiso calc 0.619(10) X 1
H H30L_a 0.7621 0.8028 1.0495 0.092 Uiso calc 0.619(10) X 1
C C309_a 0.6545(7) 0.872(3) 0.9634(4) 0.062(10) Uani d 0.619(10) X 1
H H30M_a 0.6704 0.8466 0.9546 0.093 Uiso calc 0.619(10) X 1
H H30N_a 0.6599 0.9363 0.9653 0.093 Uiso calc 0.619(10) X 1
H H30O_a 0.6265 0.8628 0.9569 0.093 Uiso calc 0.619(10) X 1
C C310_a 0.6644(6) 0.8268(17) 0.9832(3) 0.030(5) Uani d 0.619(10) X 1
H H310_a 0.6920 0.8457 0.9900 0.036 Uiso calc 0.619(10) X 1
C C311_a 0.6389(9) 0.856(2) 0.9984(6) 0.070(11) Uani d 0.619(10) X 1
H H31A_a 0.6250 0.8041 1.0020 0.104 Uiso calc 0.619(10) X 1
H H31B_a 0.6197 0.9018 0.9917 0.104 Uiso calc 0.619(10) X 1
H H31C_a 0.6562 0.8819 1.0109 0.104 Uiso calc 0.619(10) X 1
C C312_a 0.6499(8) 0.433(2) 0.9790(4) 0.050(8) Uani d 0.619(10) X 1
H H31D_a 0.6330 0.3984 0.9859 0.075 Uiso calc 0.619(10) X 1
H H31E_a 0.6775 0.4161 0.9846 0.075 Uiso calc 0.619(10) X 1
H H31F_a 0.6422 0.4216 0.9642 0.075 Uiso calc 0.619(10) X 1
C C313_a 0.4951(5) 0.2654(12) 0.8787(3) 0.051(5) Uani d 0.999(12) Y 1
H H313_a 0.5168 0.2392 0.8732 0.061 Uiso calc 0.999(12) Y 1
C C314_a 0.4694(5) 0.3233(15) 0.8622(3) 0.058(6) Uani d 0.999(12) Y 1
H H314_a 0.4477 0.3468 0.8681 0.070 Uiso calc 0.999(12) Y 1
C C315_a 0.4929(8) 0.4052(18) 0.8583(4) 0.089(8) Uani d 0.999(12) Y 1
H H31G_a 0.5138 0.3846 0.8517 0.107 Uiso calc 0.999(12) Y 1
H H31H_a 0.4750 0.4453 0.8484 0.107 Uiso calc 0.999(12) Y 1
C C316_a 0.5119(7) 0.4592(15) 0.8772(4) 0.070(6) Uani d 0.999(12) Y 1
H H31I_a 0.4912 0.4903 0.8824 0.084 Uiso calc 0.999(12) Y 1
H H31J_a 0.5294 0.5054 0.8735 0.084 Uiso calc 0.999(12) Y 1
C C317_a 0.5357(7) 0.3989(13) 0.8939(3) 0.065(6) Uani d 0.999(12) Y 1
H H317_a 0.5576 0.3744 0.8883 0.078 Uiso calc 0.999(12) Y 1
C C318_a 0.5132(6) 0.3191(14) 0.8980(3) 0.057(5) Uani d 0.999(12) Y 1
H H31K_a 0.4918 0.3393 0.9043 0.069 Uiso calc 0.999(12) Y 1
H H31L_a 0.5310 0.2795 0.9080 0.069 Uiso calc 0.999(12) Y 1
O O5_a 0.4697(3) 0.1922(8) 0.88253(18) 0.046(3) Uani d 0.999(12) Y 1
O O6_a 0.5219(3) 0.1026(8) 0.89367(18) 0.044(3) Uani d 0.999(12) Y 1
C C319_a 0.4859(4) 0.1155(11) 0.8895(3) 0.038(4) Uani d 0.999(12) Y 1
C C320_a 0.4546(5) 0.0441(13) 0.8897(3) 0.048(4) Uani d 0.999(12) Y 1
H H32A_a 0.4348 0.0685 0.8964 0.072 Uiso calc 0.999(12) Y 1
H H32B_a 0.4670 -0.0088 0.8972 0.072 Uiso calc 0.999(12) Y 1
H H32C_a 0.4417 0.0270 0.8755 0.072 Uiso calc 0.999(12) Y 1
C C321_a 0.4125(8) 0.312(3) 0.8290(5) 0.129(13) Uani d 0.999(12) Y 1
H H32D_a 0.3902 0.3030 0.8352 0.194 Uiso calc 0.999(12) Y 1
H H32E_a 0.4067 0.2848 0.8153 0.194 Uiso calc 0.999(12) Y 1
H H32F_a 0.4169 0.3771 0.8278 0.194 Uiso calc 0.999(12) Y 1
C C322_a 0.4490(6) 0.2700(19) 0.8424(3) 0.074(7) Uani d 0.999(12) Y 1
H H322_a 0.4400 0.2124 0.8475 0.089 Uiso calc 0.999(12) Y 1
C C323_a 0.4772(9) 0.2419(19) 0.8289(4) 0.094(8) Uani d 0.999(12) Y 1
H H32G_a 0.4879 0.2959 0.8239 0.141 Uiso calc 0.999(12) Y 1
H H32H_a 0.4625 0.2064 0.8172 0.141 Uiso calc 0.999(12) Y 1
H H32I_a 0.4988 0.2058 0.8371 0.141 Uiso calc 0.999(12) Y 1
C C324_a 0.5561(8) 0.4467(18) 0.9142(4) 0.097(9) Uani d 0.999(12) Y 1
H H32J_a 0.5752 0.4906 0.9115 0.146 Uiso calc 0.999(12) Y 1
H H32K_a 0.5698 0.4022 0.9242 0.146 Uiso calc 0.999(12) Y 1
H H32L_a 0.5362 0.4777 0.9197 0.146 Uiso calc 0.999(12) Y 1
C C325_a 0.2899(5) 0.5928(12) 0.8069(2) 0.035(4) Uani d 0.941(12) Z 1
H H325_a 0.2828 0.6487 0.8134 0.043 Uiso calc 0.941(12) Z 1
C C326_a 0.3107(5) 0.5315(12) 0.8229(2) 0.041(4) Uani d 0.941(12) Z 1
H H326_a 0.3161 0.4757 0.8157 0.050 Uiso calc 0.941(12) Z 1
C C327_a 0.3511(5) 0.5699(13) 0.8338(2) 0.043(4) Uani d 0.941(12) Z 1
H H32M_a 0.3659 0.5253 0.8437 0.052 Uiso calc 0.941(12) Z 1
H H32N_a 0.3476 0.6248 0.8416 0.052 Uiso calc 0.941(12) Z 1
C C328_a 0.3744(6) 0.5931(17) 0.8175(3) 0.066(6) Uani d 0.941(12) Z 1
H H32O_a 0.3999 0.6209 0.8245 0.080 Uiso calc 0.941(12) Z 1
H H32P_a 0.3802 0.5367 0.8109 0.080 Uiso calc 0.941(12) Z 1
C C329_a 0.3538(7) 0.6525(17) 0.8019(3) 0.066(7) Uani d 0.941(12) Z 1
H H329_a 0.3502 0.7106 0.8088 0.080 Uiso calc 0.941(12) Z 1
C C330_a 0.3137(6) 0.6182(14) 0.7916(2) 0.047(5) Uani d 0.941(12) Z 1
H H33A_a 0.3164 0.5649 0.7832 0.057 Uiso calc 0.941(12) Z 1
H H33B_a 0.2993 0.6651 0.7822 0.057 Uiso calc 0.941(12) Z 1
O O7_a 0.2542(3) 0.5484(9) 0.79589(15) 0.044(3) Uani d 0.941(12) Z 1
O O8_a 0.2237(5) 0.6812(14) 0.7883(2) 0.086(6) Uani d 0.941(12) Z 1
C C331_a 0.2227(6) 0.6003(18) 0.7871(3) 0.062(6) Uani d 0.941(12) Z 1
C C332_a 0.1900(6) 0.542(2) 0.7763(3) 0.082(8) Uani d 0.941(12) Z 1
H H33C_a 0.1998 0.4807 0.7755 0.122 Uiso calc 0.941(12) Z 1
H H33D_a 0.1792 0.5651 0.7623 0.122 Uiso calc 0.941(12) Z 1
H H33E_a 0.1693 0.5415 0.7838 0.122 Uiso calc 0.941(12) Z 1
C C333_a 0.3019(7) 0.416(2) 0.8516(4) 0.116(14) Uani d 0.941(12) Z 1
H H33F_a 0.3066 0.3669 0.8427 0.175 Uiso calc 0.941(12) Z 1
H H33G_a 0.2824 0.3964 0.8591 0.175 Uiso calc 0.941(12) Z 1
H H33H_a 0.3266 0.4314 0.8615 0.175 Uiso calc 0.941(12) Z 1
C C334_a 0.2854(5) 0.5018(16) 0.8379(3) 0.054(6) Uani d 0.941(12) Z 1
H H334_a 0.2592 0.4836 0.8289 0.064 Uiso calc 0.941(12) Z 1
C C335_a 0.2770(7) 0.580(2) 0.8511(3) 0.082(9) Uani d 0.941(12) Z 1
H H33I_a 0.3017 0.6007 0.8603 0.122 Uiso calc 0.941(12) Z 1
H H33J_a 0.2589 0.5601 0.8593 0.122 Uiso calc 0.941(12) Z 1
H H33K_a 0.2649 0.6300 0.8422 0.122 Uiso calc 0.941(12) Z 1
C C336_a 0.3788(8) 0.673(2) 0.7857(4) 0.089(9) Uani d 0.941(12) Z 1
H H33L_a 0.4041 0.6997 0.7928 0.134 Uiso calc 0.941(12) Z 1
H H33M_a 0.3643 0.7156 0.7754 0.134 Uiso calc 0.941(12) Z 1
H H33N_a 0.3834 0.6173 0.7789 0.134 Uiso calc 0.941(12) Z 1
C C337_a 0.2703(5) 0.7130(15) 0.7281(2) 0.034(5) Uani d 0.791(10) A 1
H H337_a 0.2665 0.7179 0.7424 0.041 Uiso calc 0.791(10) A 1
C C338_a 0.2325(6) 0.6760(15) 0.7135(3) 0.045(6) Uani d 0.791(10) A 1
H H338_a 0.2371 0.6724 0.6994 0.054 Uiso calc 0.791(10) A 1
C C339_a 0.2258(6) 0.5824(15) 0.7203(4) 0.046(5) Uani d 0.791(10) A 1
H H33O_a 0.2017 0.5573 0.7110 0.056 Uiso calc 0.791(10) A 1
H H33P_a 0.2217 0.5844 0.7344 0.056 Uiso calc 0.791(10) A 1
C C340_a 0.2605(6) 0.5219(16) 0.7201(3) 0.049(6) Uani d 0.791(10) A 1
H H34A_a 0.2632 0.5160 0.7058 0.059 Uiso calc 0.791(10) A 1
H H34B_a 0.2554 0.4613 0.7250 0.059 Uiso calc 0.791(10) A 1
C C341_a 0.2994(5) 0.5594(16) 0.7339(3) 0.042(5) Uani d 0.791(10) A 1
H H341_a 0.2972 0.5591 0.7485 0.050 Uiso calc 0.791(10) A 1
C C342_a 0.3042(6) 0.6513(15) 0.7280(3) 0.039(5) Uani d 0.791(10) A 1
H H34C_a 0.3086 0.6513 0.7139 0.047 Uiso calc 0.791(10) A 1
H H34D_a 0.3282 0.6762 0.7374 0.047 Uiso calc 0.791(10) A 1
O O9_a 0.2768(4) 0.8020(10) 0.72048(17) 0.035(3) Uani d 0.791(10) A 1
O O10_a 0.3025(5) 0.8564(14) 0.7523(2) 0.070(6) Uani d 0.791(10) A 1
C C343_a 0.2911(6) 0.8687(16) 0.7339(4) 0.044(5) Uani d 0.791(10) A 1
C C344_a 0.2916(7) 0.9601(19) 0.7229(4) 0.065(7) Uani d 0.791(10) A 1
H H34E_a 0.3089 0.9558 0.7134 0.097 Uiso calc 0.791(10) A 1
H H34F_a 0.3013 1.0070 0.7331 0.097 Uiso calc 0.791(10) A 1
H H34G_a 0.2648 0.9751 0.7151 0.097 Uiso calc 0.791(10) A 1
C C345_a 0.1646(9) 0.723(2) 0.6924(5) 0.105(13) Uani d 0.791(10) A 1
H H34H_a 0.1741 0.7434 0.6805 0.157 Uiso calc 0.791(10) A 1
H H34I_a 0.1403 0.7556 0.6926 0.157 Uiso calc 0.791(10) A 1
H H34J_a 0.1593 0.6586 0.6913 0.157 Uiso calc 0.791(10) A 1
C C346_a 0.1968(6) 0.7432(18) 0.7127(4) 0.059(7) Uani d 0.791(10) A 1
H H346_a 0.2065 0.8063 0.7122 0.071 Uiso calc 0.791(10) A 1
C C347_a 0.1774(9) 0.735(2) 0.7303(5) 0.090(11) Uani d 0.791(10) A 1
H H34K_a 0.1664 0.6746 0.7305 0.136 Uiso calc 0.791(10) A 1
H H34L_a 0.1561 0.7797 0.7287 0.136 Uiso calc 0.791(10) A 1
H H34M_a 0.1969 0.7462 0.7433 0.136 Uiso calc 0.791(10) A 1
C C348_a 0.3349(6) 0.5007(19) 0.7325(4) 0.060(7) Uani d 0.791(10) A 1
H H34N_a 0.3327 0.4416 0.7385 0.090 Uiso calc 0.791(10) A 1
H H34O_a 0.3594 0.5298 0.7399 0.090 Uiso calc 0.791(10) A 1
H H34P_a 0.3353 0.4933 0.7180 0.090 Uiso calc 0.791(10) A 1
C C349_a 0.2678(6) 0.6992(14) 0.9967(3) 0.037(5) Uani d 0.746(9) B 1
H H349_a 0.2875 0.6942 1.0103 0.045 Uiso calc 0.746(9) B 1
C C350_a 0.2516(6) 0.6064(15) 0.9905(4) 0.049(6) Uani d 0.746(9) B 1
H H350_a 0.2330 0.6121 0.9767 0.059 Uiso calc 0.746(9) B 1
C C351_a 0.2891(7) 0.5527(17) 0.9875(4) 0.058(6) Uani d 0.746(9) B 1
H H35A_a 0.3082 0.5451 1.0010 0.070 Uiso calc 0.746(9) B 1
H H35B_a 0.2809 0.4921 0.9819 0.070 Uiso calc 0.746(9) B 1
C C352_a 0.3090(7) 0.603(2) 0.9727(4) 0.064(7) Uani d 0.746(9) B 1
H H35C_a 0.3319 0.5669 0.9711 0.076 Uiso calc 0.746(9) B 1
H H35D_a 0.2901 0.6068 0.9591 0.076 Uiso calc 0.746(9) B 1
C C353_a 0.3218(6) 0.6884(17) 0.9792(3) 0.039(6) Uani d 0.746(9) B 1
H H353_a 0.3416 0.6836 0.9928 0.047 Uiso calc 0.746(9) B 1
C C354_a 0.2867(5) 0.7461(17) 0.9822(3) 0.036(5) Uani d 0.746(9) B 1
H H35E_a 0.2962 0.8059 0.9878 0.044 Uiso calc 0.746(9) B 1
H H35F_a 0.2674 0.7549 0.9689 0.044 Uiso calc 0.746(9) B 1
O O11_a 0.2347(3) 0.7545(9) 0.99962(17) 0.028(3) Uani d 0.746(9) B 1
O O12_a 0.2665(4) 0.7946(10) 1.03202(17) 0.031(3) Uani d 0.746(9) B 1
C C355_a 0.2379(5) 0.8008(12) 1.0177(2) 0.022(4) Uani d 0.746(9) B 1
C C356_a 0.2023(6) 0.8546(16) 1.0181(3) 0.039(5) Uani d 0.746(9) B 1
H H35G_a 0.1920 0.8828 1.0046 0.059 Uiso calc 0.746(9) B 1
H H35H_a 0.2094 0.9014 1.0287 0.059 Uiso calc 0.746(9) B 1
H H35I_a 0.1822 0.8153 1.0213 0.059 Uiso calc 0.746(9) B 1
C C357_a 0.2073(10) 0.477(2) 0.9951(7) 0.104(13) Uani d 0.746(9) B 1
H H35J_a 0.1936 0.4883 0.9807 0.156 Uiso calc 0.746(9) B 1
H H35K_a 0.1880 0.4597 1.0029 0.156 Uiso calc 0.746(9) B 1
H H35L_a 0.2264 0.4282 0.9958 0.156 Uiso calc 0.746(9) B 1
C C358_a 0.2290(7) 0.5628(17) 1.0046(5) 0.059(7) Uani d 0.746(9) B 1
H H358_a 0.2078 0.6066 1.0055 0.071 Uiso calc 0.746(9) B 1
C C359_a 0.2531(8) 0.5451(19) 1.0280(5) 0.070(9) Uani d 0.746(9) B 1
H H35M_a 0.2770 0.5103 1.0281 0.105 Uiso calc 0.746(9) B 1
H H35N_a 0.2366 0.5114 1.0352 0.105 Uiso calc 0.746(9) B 1
H H35O_a 0.2606 0.6028 1.0349 0.105 Uiso calc 0.746(9) B 1
C C360_a 0.3406(7) 0.745(2) 0.9640(3) 0.066(9) Uani d 0.746(9) B 1
H H36A_a 0.3637 0.7130 0.9618 0.099 Uiso calc 0.746(9) B 1
H H36B_a 0.3486 0.8040 0.9700 0.099 Uiso calc 0.746(9) B 1
H H36C_a 0.3211 0.7523 0.9508 0.099 Uiso calc 0.746(9) B 1
C C361_a 0.4839(4) 0.3588(12) 0.1296(3) 0.035(4) Uani d 0.901(11) C 1
H H361_a 0.5109 0.3853 0.1318 0.041 Uiso calc 0.901(11) C 1
C C362_a 0.4861(5) 0.2631(12) 0.1376(3) 0.038(4) Uani d 0.901(11) C 1
H H362_a 0.4584 0.2401 0.1352 0.046 Uiso calc 0.901(11) C 1
C C363_a 0.5068(5) 0.2084(12) 0.1235(3) 0.036(4) Uani d 0.901(11) C 1
H H36D_a 0.5085 0.1446 0.1278 0.044 Uiso calc 0.901(11) C 1
H H36E_a 0.5341 0.2311 0.1253 0.044 Uiso calc 0.901(11) C 1
C C364_a 0.4850(5) 0.2141(12) 0.1001(3) 0.041(4) Uani d 0.901(11) C 1
H H36F_a 0.5000 0.1798 0.0919 0.049 Uiso calc 0.901(11) C 1
H H36G_a 0.4586 0.1863 0.0980 0.049 Uiso calc 0.901(11) C 1
C C365_a 0.4804(5) 0.3103(13) 0.0926(3) 0.040(5) Uani d 0.901(11) C 1
H H365_a 0.5074 0.3351 0.0935 0.048 Uiso calc 0.901(11) C 1
C C366_a 0.4617(4) 0.3650(13) 0.1071(3) 0.041(5) Uani d 0.901(11) C 1
H H36H_a 0.4603 0.4289 0.1028 0.049 Uiso calc 0.901(11) C 1
H H36I_a 0.4343 0.3437 0.1057 0.049 Uiso calc 0.901(11) C 1
O O13_a 0.4596(3) 0.4112(9) 0.1408(2) 0.047(4) Uani d 0.901(11) C 1
O O14_a 0.5098(3) 0.5095(8) 0.15200(18) 0.036(3) Uani d 0.901(11) C 1
C C367_a 0.4763(5) 0.4850(11) 0.1509(3) 0.034(4) Uani d 0.901(11) C 1
C C368_a 0.4458(5) 0.5354(14) 0.1591(3) 0.052(5) Uani d 0.901(11) C 1
H H36J_a 0.4272 0.5650 0.1476 0.077 Uiso calc 0.901(11) C 1
H H36K_a 0.4590 0.5808 0.1690 0.077 Uiso calc 0.901(11) C 1
H H36L_a 0.4316 0.4931 0.1658 0.077 Uiso calc 0.901(11) C 1
C C369_a 0.5051(7) 0.1569(15) 0.1674(3) 0.056(6) Uani d 0.901(11) C 1
H H36M_a 0.4794 0.1299 0.1611 0.084 Uiso calc 0.901(11) C 1
H H36N_a 0.5098 0.1548 0.1824 0.084 Uiso calc 0.901(11) C 1
H H36O_a 0.5259 0.1233 0.1631 0.084 Uiso calc 0.901(11) C 1
C C370_a 0.5055(5) 0.2519(13) 0.1606(3) 0.045(5) Uani d 0.901(11) C 1
H H370_a 0.4892 0.2870 0.1682 0.054 Uiso calc 0.901(11) C 1
C C371_a 0.5469(6) 0.2902(15) 0.1667(3) 0.056(6) Uani d 0.901(11) C 1
H H37A_a 0.5655 0.2462 0.1637 0.084 Uiso calc 0.901(11) C 1
H H37B_a 0.5538 0.3036 0.1815 0.084 Uiso calc 0.901(11) C 1
H H37C_a 0.5481 0.3456 0.1590 0.084 Uiso calc 0.901(11) C 1
C C372_a 0.4575(6) 0.3165(19) 0.0707(3) 0.062(6) Uani d 0.901(11) C 1
H H37D_a 0.4744 0.2997 0.0616 0.093 Uiso calc 0.901(11) C 1
H H37E_a 0.4481 0.3783 0.0676 0.093 Uiso calc 0.901(11) C 1
H H37F_a 0.4348 0.2756 0.0684 0.093 Uiso calc 0.901(11) C 1
C C373_a 0.7195(5) 0.6624(13) 0.2266(2) 0.037(4) Uani d 0.884(10) D 1
H H373_a 0.7369 0.6732 0.2407 0.045 Uiso calc 0.884(10) D 1
C C374_a 0.7264(5) 0.7348(14) 0.2121(3) 0.045(5) Uani d 0.884(10) D 1
H H374_a 0.7073 0.7242 0.1986 0.054 Uiso calc 0.884(10) D 1
C C375_a 0.7157(6) 0.8235(16) 0.2202(4) 0.064(7) Uani d 0.884(10) D 1
H H37G_a 0.7336 0.8344 0.2340 0.077 Uiso calc 0.884(10) D 1
H H37H_a 0.7202 0.8720 0.2110 0.077 Uiso calc 0.884(10) D 1
C C376_a 0.6761(6) 0.8289(16) 0.2221(3) 0.055(6) Uani d 0.884(10) D 1
H H37I_a 0.6579 0.8252 0.2082 0.066 Uiso calc 0.884(10) D 1
H H37J_a 0.6719 0.8877 0.2281 0.066 Uiso calc 0.884(10) D 1
C C377_a 0.6666(8) 0.7552(16) 0.2352(4) 0.069(7) Uani d 0.884(10) D 1
H H377_a 0.6844 0.7647 0.2492 0.082 Uiso calc 0.884(10) D 1
C C378_a 0.6785(6) 0.6626(13) 0.2277(3) 0.052(5) Uani d 0.884(10) D 1
H H37K_a 0.6744 0.6150 0.2373 0.063 Uiso calc 0.884(10) D 1
H H37L_a 0.6614 0.6491 0.2139 0.063 Uiso calc 0.884(10) D 1
O O15_a 0.7281(3) 0.5733(9) 0.21928(15) 0.036(3) Uani d 0.884(10) D 1
O O16_a 0.7658(4) 0.5383(9) 0.25054(18) 0.049(3) Uani d 0.884(10) D 1
C C379_a 0.7512(5) 0.5216(14) 0.2322(2) 0.043(5) Uani d 0.884(10) D 1
C C380_a 0.7603(5) 0.4371(16) 0.2210(3) 0.056(6) Uani d 0.884(10) D 1
H H38A_a 0.7409 0.4314 0.2077 0.083 Uiso calc 0.884(10) D 1
H H38B_a 0.7589 0.3839 0.2295 0.083 Uiso calc 0.884(10) D 1
H H38C_a 0.7868 0.4419 0.2187 0.083 Uiso calc 0.884(10) D 1
C C381_a 0.7760(11) 0.812(3) 0.1934(7) 0.17(2) Uani d 0.884(10) D 1
H H38D_a 0.7520 0.8169 0.1822 0.257 Uiso calc 0.884(10) D 1
H H38E_a 0.7987 0.8015 0.1876 0.257 Uiso calc 0.884(10) D 1
H H38F_a 0.7800 0.8679 0.2014 0.257 Uiso calc 0.884(10) D 1
C C382_a 0.7717(7) 0.7302(19) 0.2081(5) 0.082(9) Uani d 0.884(10) D 1
H H382_a 0.7762 0.6714 0.2018 0.099 Uiso calc 0.884(10) D 1
C C383_a 0.8035(8) 0.749(3) 0.2270(6) 0.134(16) Uani d 0.884(10) D 1
H H38G_a 0.8014 0.8114 0.2313 0.201 Uiso calc 0.884(10) D 1
H H38H_a 0.8293 0.7394 0.2241 0.201 Uiso calc 0.884(10) D 1
H H38I_a 0.8006 0.7083 0.2381 0.201 Uiso calc 0.884(10) D 1
C C384_a 0.6240(10) 0.750(2) 0.2386(8) 0.156(18) Uani d 0.884(10) D 1
H H38J_a 0.6195 0.8022 0.2468 0.234 Uiso calc 0.884(10) D 1
H H38K_a 0.6210 0.6947 0.2459 0.234 Uiso calc 0.884(10) D 1
H H38L_a 0.6047 0.7513 0.2252 0.234 Uiso calc 0.884(10) D 1
C C385_a 0.8517(8) 0.500(2) 0.0814(4) 0.045(7) Uani d 0.635(10) E 1
H H385_a 0.8393 0.4397 0.0820 0.054 Uiso calc 0.635(10) E 1
C C386_a 0.8562(8) 0.513(2) 0.0610(4) 0.050(7) Uani d 0.635(10) E 1
H H386_a 0.8676 0.5745 0.0609 0.060 Uiso calc 0.635(10) E 1
C C387_a 0.8893(8) 0.446(2) 0.0566(4) 0.050(6) Uani d 0.635(10) E 1
H H38M_a 0.8791 0.3832 0.0556 0.060 Uiso calc 0.635(10) E 1
H H38N_a 0.8948 0.4611 0.0432 0.060 Uiso calc 0.635(10) E 1
C C388_a 0.9291(9) 0.451(3) 0.0741(4) 0.072(10) Uani d 0.635(10) E 1
H H38O_a 0.9469 0.4024 0.0718 0.087 Uiso calc 0.635(10) E 1
H H38P_a 0.9421 0.5091 0.0729 0.087 Uiso calc 0.635(10) E 1
C C389_a 0.9238(10) 0.443(3) 0.0942(5) 0.078(11) Uani d 0.635(10) E 1
H H389_a 0.9147 0.3797 0.0953 0.094 Uiso calc 0.635(10) E 1
C C390_a 0.8910(8) 0.503(2) 0.0983(4) 0.053(8) Uani d 0.635(10) E 1
H H39A_a 0.9006 0.5659 0.0998 0.064 Uiso calc 0.635(10) E 1
H H39B_a 0.8856 0.4848 0.1116 0.064 Uiso calc 0.635(10) E 1
O O17_a 0.8259(5) 0.5681(11) 0.0863(2) 0.036(4) Uani d 0.635(10) E 1
O O18_a 0.7860(4) 0.4680(12) 0.0951(2) 0.033(4) Uani d 0.635(10) E 1
C C391_a 0.7940(6) 0.5421(16) 0.0930(3) 0.025(5) Uani d 0.635(10) E 1
C C392_a 0.7681(8) 0.620(2) 0.0967(4) 0.047(7) Uani d 0.635(10) E 1
H H39C_a 0.7844 0.6647 0.1058 0.070 Uiso calc 0.635(10) E 1
H H39D_a 0.7477 0.5978 0.1031 0.070 Uiso calc 0.635(10) E 1
H H39E_a 0.7556 0.6489 0.0835 0.070 Uiso calc 0.635(10) E 1
C C393_a 0.8193(11) 0.556(2) 0.0225(4) 0.064(9) Uani d 0.635(10) E 1
H H39F_a 0.8164 0.6218 0.0231 0.096 Uiso calc 0.635(10) E 1
H H39G_a 0.7976 0.5317 0.0117 0.096 Uiso calc 0.635(10) E 1
H H39H_a 0.8445 0.5422 0.0192 0.096 Uiso calc 0.635(10) E 1
C C394_a 0.8184(9) 0.514(2) 0.0439(4) 0.054(8) Uani d 0.635(10) E 1
H H394_a 0.8008 0.5551 0.0493 0.065 Uiso calc 0.635(10) E 1
C C395_a 0.7944(12) 0.428(3) 0.0393(5) 0.079(12) Uani d 0.635(10) E 1
H H39I_a 0.7943 0.4072 0.0254 0.118 Uiso calc 0.635(10) E 1
H H39J_a 0.7672 0.4399 0.0401 0.118 Uiso calc 0.635(10) E 1
H H39K_a 0.8060 0.3817 0.0493 0.118 Uiso calc 0.635(10) E 1
C C396_a 0.9615(10) 0.451(4) 0.1097(5) 0.102(17) Uani d 0.635(10) E 1
H H39L_a 0.9770 0.3960 0.1098 0.153 Uiso calc 0.635(10) E 1
H H39M_a 0.9563 0.4597 0.1234 0.153 Uiso calc 0.635(10) E 1
H H39N_a 0.9763 0.5026 0.1064 0.153 Uiso calc 0.635(10) E 1
C C397_a 0.0111(5) 0.3073(14) 0.3638(3) 0.055(6) Uani d 0.947(12) F 1
H H397_a -0.0153 0.3375 0.3612 0.066 Uiso calc 0.947(12) F 1
C C398_a 0.0057(5) 0.2114(13) 0.3586(3) 0.045(5) Uani d 0.947(12) F 1
H H398_a 0.0328 0.1850 0.3619 0.054 Uiso calc 0.947(12) F 1
C C399_a -0.0152(6) 0.1679(15) 0.3735(3) 0.055(5) Uani d 0.947(12) F 1
H H39O_a -0.0423 0.1923 0.3710 0.067 Uiso calc 0.947(12) F 1
H H39P_a -0.0173 0.1024 0.3708 0.067 Uiso calc 0.947(12) F 1
C C400_a 0.0059(6) 0.1836(13) 0.3957(3) 0.055(5) Uani d 0.947(12) F 1
H H40A_a -0.0099 0.1570 0.4046 0.066 Uiso calc 0.947(12) F 1
H H40B_a 0.0316 0.1524 0.3986 0.066 Uiso calc 0.947(12) F 1
C C401_a 0.0123(6) 0.2777(17) 0.4007(3) 0.064(6) Uani d 0.947(12) F 1
H H401_a -0.0144 0.3060 0.3985 0.077 Uiso calc 0.947(12) F 1
C C402_a 0.0339(6) 0.3266(15) 0.3853(3) 0.057(5) Uani d 0.947(12) F 1
H H40C_a 0.0351 0.3923 0.3878 0.068 Uiso calc 0.947(12) F 1
H H40D_a 0.0612 0.3039 0.3874 0.068 Uiso calc 0.947(12) F 1
O O19_a 0.0359(4) 0.3529(10) 0.3512(2) 0.060(4) Uani d 0.947(12) F 1
O O20_a -0.0128(4) 0.4492(16) 0.3380(4) 0.129(10) Uani d 0.947(12) F 1
C C403_a 0.0200(6) 0.420(2) 0.3396(4) 0.083(9) Uani d 0.947(12) F 1
C C404_a 0.0510(6) 0.463(2) 0.3288(4) 0.106(12) Uani d 0.947(12) F 1
H H40E_a 0.0707 0.4968 0.3390 0.158 Uiso calc 0.947(12) F 1
H H40F_a 0.0374 0.5040 0.3179 0.158 Uiso calc 0.947(12) F 1
H H40G_a 0.0641 0.4154 0.3229 0.158 Uiso calc 0.947(12) F 1
C C405_a -0.0124(7) 0.0947(17) 0.3304(4) 0.074(7) Uani d 0.947(12) F 1
H H40H_a 0.0120 0.0670 0.3384 0.111 Uiso calc 0.947(12) F 1
H H40I_a -0.0138 0.0885 0.3157 0.111 Uiso calc 0.947(12) F 1
H H40J_a -0.0351 0.0646 0.3336 0.111 Uiso calc 0.947(12) F 1
C C406_a -0.0128(6) 0.1868(17) 0.3355(3) 0.061(6) Uani d 0.947(12) F 1
H H406_a 0.0026 0.2196 0.3271 0.074 Uiso calc 0.947(12) F 1
C C407_a -0.0552(6) 0.221(2) 0.3290(4) 0.088(9) Uani d 0.947(12) F 1
H H40K_a -0.0726 0.1786 0.3338 0.132 Uiso calc 0.947(12) F 1
H H40L_a -0.0633 0.2253 0.3140 0.132 Uiso calc 0.947(12) F 1
H H40M_a -0.0569 0.2801 0.3351 0.132 Uiso calc 0.947(12) F 1
C C408_a 0.0340(7) 0.299(2) 0.4224(4) 0.083(8) Uani d 0.947(12) F 1
H H40N_a 0.0200 0.2716 0.4320 0.125 Uiso calc 0.947(12) F 1
H H40O_a 0.0353 0.3640 0.4244 0.125 Uiso calc 0.947(12) F 1
H H40P_a 0.0608 0.2741 0.4251 0.125 Uiso calc 0.947(12) F 1
C C409_a 0.0056(7) 0.7291(18) 0.3787(4) 0.063(7) Uani d 0.819(13) G 1
H H409_a 0.0279 0.6954 0.3753 0.075 Uiso calc 0.819(13) G 1
C C410_a -0.0169(8) 0.784(2) 0.3595(5) 0.081(9) Uani d 0.819(13) G 1
H H410_a -0.0393 0.8164 0.3632 0.097 Uiso calc 0.819(13) G 1
C C411_a 0.0152(9) 0.856(3) 0.3574(4) 0.092(11) Uani d 0.819(13) G 1
H H41A_a 0.0382 0.8244 0.3546 0.110 Uiso calc 0.819(13) G 1
H H41B_a 0.0040 0.8952 0.3454 0.110 Uiso calc 0.819(13) G 1
C C412_a 0.0288(10) 0.914(2) 0.3761(5) 0.083(9) Uani d 0.819(13) G 1
H H41C_a 0.0059 0.9461 0.3789 0.099 Uiso calc 0.819(13) G 1
H H41D_a 0.0475 0.9596 0.3734 0.099 Uiso calc 0.819(13) G 1
C C413_a 0.0488(9) 0.8601(18) 0.3950(4) 0.070(8) Uani d 0.819(13) G 1
H H413_a 0.0729 0.8318 0.3922 0.084 Uiso calc 0.819(13) G 1
C C414_a 0.0211(7) 0.7839(18) 0.3984(4) 0.063(7) Uani d 0.819(13) G 1
H H41E_a 0.0356 0.7437 0.4095 0.075 Uiso calc 0.819(13) G 1
H H41F_a -0.0014 0.8101 0.4029 0.075 Uiso calc 0.819(13) G 1
O O21_a -0.0242(4) 0.6648(12) 0.3822(3) 0.065(5) Uani d 0.819(13) G 1
O O22_a 0.0238(4) 0.5651(11) 0.3924(3) 0.074(6) Uani d 0.819(13) G 1
C C415_a -0.0108(6) 0.5855(18) 0.3891(5) 0.066(7) Uani d 0.819(13) G 1
C C416_a -0.0438(7) 0.5225(19) 0.3900(6) 0.095(12) Uani d 0.819(13) G 1
H H41G_a -0.0431 0.5091 0.4044 0.143 Uiso calc 0.819(13) G 1
H H41H_a -0.0409 0.4666 0.3827 0.143 Uiso calc 0.819(13) G 1
H H41I_a -0.0691 0.5508 0.3834 0.143 Uiso calc 0.819(13) G 1
C C417_a -0.0622(18) 0.779(5) 0.3227(9) 0.31(4) Uani d 0.819(13) G 1
H H41J_a -0.0849 0.7396 0.3172 0.463 Uiso calc 0.819(13) G 1
H H41K_a -0.0488 0.7916 0.3117 0.463 Uiso calc 0.819(13) G 1
H H41L_a -0.0711 0.8349 0.3276 0.463 Uiso calc 0.819(13) G 1
C C418_a -0.0330(8) 0.730(3) 0.3408(5) 0.135(16) Uani d 0.819(13) G 1
H H418_a -0.0493 0.6827 0.3453 0.162 Uiso calc 0.819(13) G 1
C C419_a -0.0035(8) 0.677(3) 0.3317(6) 0.125(14) Uani d 0.819(13) G 1
H H41M_a 0.0228 0.7034 0.3365 0.187 Uiso calc 0.819(13) G 1
H H41N_a -0.0116 0.6798 0.3166 0.187 Uiso calc 0.819(13) G 1
H H41O_a -0.0030 0.6142 0.3362 0.187 Uiso calc 0.819(13) G 1
C C420_a 0.0614(9) 0.917(2) 0.4138(5) 0.084(9) Uani d 0.819(13) G 1
H H42A_a 0.0818 0.9595 0.4120 0.126 Uiso calc 0.819(13) G 1
H H42B_a 0.0721 0.8787 0.4258 0.126 Uiso calc 0.819(13) G 1
H H42C_a 0.0387 0.9506 0.4161 0.126 Uiso calc 0.819(13) G 1
C C421_a 0.3616(11) 0.685(3) 0.3225(5) 0.077(10) Uani d 0.408(12) H 1
H H421_a 0.3457 0.7403 0.3173 0.092 Uiso calc 0.408(12) H 1
C C422_a 0.3451(13) 0.641(4) 0.3392(6) 0.096(12) Uani d 0.408(12) H 1
H H422_a 0.3600 0.5832 0.3421 0.115 Uiso calc 0.408(12) H 1
C C423_a 0.3581(12) 0.693(4) 0.3594(6) 0.090(12) Uani d 0.408(12) H 1
H H42D_a 0.3495 0.6599 0.3703 0.107 Uiso calc 0.408(12) H 1
H H42E_a 0.3445 0.7522 0.3578 0.107 Uiso calc 0.408(12) H 1
C C424_a 0.4028(13) 0.709(4) 0.3665(6) 0.095(13) Uani d 0.408(12) H 1
H H42F_a 0.4085 0.7465 0.3791 0.114 Uiso calc 0.408(12) H 1
H H42G_a 0.4163 0.6508 0.3699 0.114 Uiso calc 0.408(12) H 1
C C425_a 0.4190(13) 0.755(4) 0.3504(6) 0.094(13) Uani d 0.408(12) H 1
H H425_a 0.4048 0.8144 0.3485 0.112 Uiso calc 0.408(12) H 1
C C426_a 0.4053(10) 0.712(4) 0.3294(6) 0.077(11) Uani d 0.408(12) H 1
H H42H_a 0.4213 0.6572 0.3293 0.092 Uiso calc 0.408(12) H 1
H H42I_a 0.4111 0.7539 0.3191 0.092 Uiso calc 0.408(12) H 1
O O23_a 0.3590(10) 0.625(2) 0.3059(5) 0.078(9) Uani d 0.408(12) H 1
O O24_a 0.3518(17) 0.746(3) 0.2852(5) 0.124(18) Uani d 0.408(12) H 1
C C427_a 0.3556(14) 0.666(3) 0.2884(6) 0.081(12) Uani d 0.408(12) H 1
C C428_a 0.3442(14) 0.602(4) 0.2701(9) 0.109(19) Uani d 0.408(12) H 1
H H42J_a 0.3667 0.5938 0.2639 0.164 Uiso calc 0.408(12) H 1
H H42K_a 0.3218 0.6261 0.2598 0.164 Uiso calc 0.408(12) H 1
H H42L_a 0.3369 0.5432 0.2749 0.164 Uiso calc 0.408(12) H 1
C C429_a 0.290(2) 0.538(5) 0.3440(14) 0.16(3) Uani d 0.408(12) H 1
H H42M_a 0.2941 0.4781 0.3390 0.240 Uiso calc 0.408(12) H 1
H H42N_a 0.2615 0.5450 0.3436 0.240 Uiso calc 0.408(12) H 1
H H42O_a 0.3053 0.5458 0.3581 0.240 Uiso calc 0.408(12) H 1
C C430_a 0.3017(11) 0.610(3) 0.3300(8) 0.104(14) Uani d 0.408(12) H 1
H H430_a 0.2999 0.5833 0.3161 0.124 Uiso calc 0.408(12) H 1
C C431_a 0.2735(18) 0.690(4) 0.3274(11) 0.098(18) Uani d 0.408(12) H 1
H H43A_a 0.2788 0.7249 0.3403 0.146 Uiso calc 0.408(12) H 1
H H43B_a 0.2462 0.6687 0.3241 0.146 Uiso calc 0.408(12) H 1
H H43C_a 0.2775 0.7291 0.3163 0.146 Uiso calc 0.408(12) H 1
C C432_a 0.4615(12) 0.782(6) 0.3577(9) 0.105(19) Uani d 0.408(12) H 1
H H43D_a 0.4706 0.7699 0.3725 0.157 Uiso calc 0.408(12) H 1
H H43E_a 0.4642 0.8468 0.3553 0.157 Uiso calc 0.408(12) H 1
H H43F_a 0.4774 0.7480 0.3502 0.157 Uiso calc 0.408(12) H 1
C C433_a 0.1536(10) 0.336(4) 0.1928(7) 0.048(9) Uani d 0.269(11) I 1
H H433_a 0.1571 0.2790 0.1856 0.058 Uiso calc 0.269(11) I 1
C C434_a 0.1417(11) 0.308(4) 0.2123(6) 0.047(9) Uani d 0.269(11) I 1
H H434_a 0.1385 0.3662 0.2191 0.056 Uiso calc 0.269(11) I 1
C C435_a 0.1007(12) 0.266(4) 0.2079(8) 0.055(12) Uani d 0.269(11) I 1
H H43G_a 0.0922 0.2651 0.2209 0.066 Uiso calc 0.269(11) I 1
H H43H_a 0.1026 0.2034 0.2035 0.066 Uiso calc 0.269(11) I 1
C C436_a 0.0688(11) 0.314(5) 0.1916(7) 0.052(12) Uani d 0.269(11) I 1
H H43I_a 0.0460 0.2729 0.1873 0.063 Uiso calc 0.269(11) I 1
H H43J_a 0.0597 0.3674 0.1980 0.063 Uiso calc 0.269(11) I 1
C C437_a 0.0811(11) 0.344(4) 0.1727(6) 0.050(10) Uani d 0.269(11) I 1
H H437_a 0.0814 0.2910 0.1636 0.060 Uiso calc 0.269(11) I 1
C C438_a 0.1212(12) 0.389(4) 0.1774(7) 0.044(10) Uani d 0.269(11) I 1
H H43K_a 0.1189 0.4495 0.1831 0.053 Uiso calc 0.269(11) I 1
H H43L_a 0.1295 0.3964 0.1644 0.053 Uiso calc 0.269(11) I 1
O O25_a 0.1897(11) 0.384(3) 0.1952(6) 0.052(9) Uani d 0.269(11) I 1
O O26_a 0.2047(10) 0.347(3) 0.1683(6) 0.043(9) Uani d 0.269(11) I 1
C C439_a 0.209(2) 0.408(4) 0.1809(8) 0.077(12) Uani d 0.269(11) I 1
C C440_a 0.212(4) 0.500(4) 0.1703(14) 0.13(3) Uani d 0.269(11) I 1
H H44A_a 0.1968 0.4974 0.1559 0.189 Uiso calc 0.269(11) I 1
H H44B_a 0.2394 0.5136 0.1710 0.189 Uiso calc 0.269(11) I 1
H H44C_a 0.2007 0.5474 0.1775 0.189 Uiso calc 0.269(11) I 1
C C441_a 0.159(2) 0.245(5) 0.2494(9) 0.072(18) Uani d 0.269(11) I 1
H H44D_a 0.1547 0.3046 0.2548 0.108 Uiso calc 0.269(11) I 1
H H44E_a 0.1795 0.2133 0.2595 0.108 Uiso calc 0.269(11) I 1
H H44F_a 0.1344 0.2106 0.2468 0.108 Uiso calc 0.269(11) I 1
C C442_a 0.1722(16) 0.256(3) 0.2290(6) 0.051(10) Uani d 0.269(11) I 1
H H442_a 0.1967 0.2938 0.2324 0.061 Uiso calc 0.269(11) I 1
C C443_a 0.1846(17) 0.162(4) 0.2233(9) 0.049(13) Uani d 0.269(11) I 1
H H44G_a 0.1609 0.1259 0.2177 0.074 Uiso calc 0.269(11) I 1
H H44H_a 0.2006 0.1326 0.2356 0.074 Uiso calc 0.269(11) I 1
H H44I_a 0.2000 0.1677 0.2130 0.074 Uiso calc 0.269(11) I 1
C C444_a 0.0501(17) 0.409(4) 0.1620(11) 0.058(15) Uani d 0.269(11) I 1
H H44J_a 0.0249 0.3773 0.1575 0.087 Uiso calc 0.269(11) I 1
H H44K_a 0.0576 0.4342 0.1500 0.087 Uiso calc 0.269(11) I 1
H H44L_a 0.0476 0.4573 0.1715 0.087 Uiso calc 0.269(11) I 1
C C445_a 1.0111(13) 0.520(3) 0.8870(8) 0.113(10) Uani d 0.446(12) J 1
H H445_a 1.0405 0.5263 0.8911 0.135 Uiso calc 0.446(12) J 1
C C446_a 0.9954(16) 0.555(4) 0.8652(7) 0.122(11) Uani d 0.446(12) J 1
H H446_a 0.9668 0.5386 0.8614 0.147 Uiso calc 0.446(12) J 1
C C447_a 0.9967(16) 0.657(4) 0.8649(7) 0.124(13) Uani d 0.446(12) J 1
H H44M_a 0.9818 0.6780 0.8512 0.149 Uiso calc 0.446(12) J 1
H H44N_a 1.0244 0.6761 0.8667 0.149 Uiso calc 0.446(12) J 1
C C448_a 0.9800(18) 0.704(3) 0.8813(8) 0.132(14) Uani d 0.446(12) J 1
H H44O_a 0.9889 0.7673 0.8822 0.158 Uiso calc 0.446(12) J 1
H H44P_a 0.9509 0.7042 0.8764 0.158 Uiso calc 0.446(12) J 1
C C449_a 0.9907(18) 0.665(4) 0.9023(7) 0.126(13) Uani d 0.446(12) J 1
H H449_a 1.0193 0.6811 0.9066 0.151 Uiso calc 0.446(12) J 1
C C450_a 0.9930(13) 0.565(4) 0.9030(6) 0.109(11) Uani d 0.446(12) J 1
H H45A_a 0.9660 0.5407 0.9014 0.131 Uiso calc 0.446(12) J 1
H H45B_a 1.0085 0.5468 0.9169 0.131 Uiso calc 0.446(12) J 1
O O27_a 1.0009(10) 0.430(3) 0.8882(7) 0.113(11) Uani d 0.446(12) J 1
O O28_a 1.0567(13) 0.413(3) 0.9124(7) 0.15(2) Uani d 0.446(12) J 1
C C451_a 1.0281(13) 0.383(3) 0.9004(8) 0.101(15) Uani d 0.446(12) J 1
C C452_a 1.0111(16) 0.290(3) 0.9009(9) 0.108(19) Uani d 0.446(12) J 1
H H45C_a 0.9827 0.2940 0.8997 0.163 Uiso calc 0.446(12) J 1
H H45D_a 1.0239 0.2601 0.9139 0.163 Uiso calc 0.446(12) J 1
H H45E_a 1.0157 0.2542 0.8893 0.163 Uiso calc 0.446(12) J 1
C C453_a 0.9899(18) 0.442(5) 0.8370(10) 0.128(17) Uani d 0.446(12) J 1
H H45F_a 1.0038 0.3903 0.8444 0.191 Uiso calc 0.446(12) J 1
H H45G_a 0.9900 0.4387 0.8224 0.191 Uiso calc 0.446(12) J 1
H H45H_a 0.9627 0.4431 0.8384 0.191 Uiso calc 0.446(12) J 1
C C454_a 1.0111(15) 0.530(4) 0.8463(8) 0.137(13) Uani d 0.446(12) J 1
H H454_a 1.0078 0.5797 0.8360 0.165 Uiso calc 0.446(12) J 1
C C455_a 1.0545(15) 0.512(6) 0.8570(12) 0.15(2) Uani d 0.446(12) J 1
H H45I_a 1.0662 0.5668 0.8642 0.224 Uiso calc 0.446(12) J 1
H H45J_a 1.0688 0.4955 0.8467 0.224 Uiso calc 0.446(12) J 1
H H45K_a 1.0562 0.4632 0.8669 0.224 Uiso calc 0.446(12) J 1
C C456_a 0.975(2) 0.713(5) 0.9181(9) 0.14(2) Uani d 0.446(12) J 1
H H45L_a 0.9467 0.7042 0.9154 0.217 Uiso calc 0.446(12) J 1
H H45M_a 0.9808 0.7778 0.9175 0.217 Uiso calc 0.446(12) J 1
H H45N_a 0.9880 0.6902 0.9318 0.217 Uiso calc 0.446(12) J 1
C C457_a 0.1066(11) 0.328(2) 0.9549(6) 0.10(2) Uani d 0.550(11) K 1
H H457_a 0.0862 0.3645 0.9453 0.123 Uiso calc 0.550(11) K 1
Cl Cl1_a 0.1461(6) 0.3483(17) 0.9449(3) 0.175(10) Uani d 0.550(11) K 1
Cl Cl3_a 0.0835(4) 0.2247(9) 0.9515(2) 0.108(5) Uani d 0.550(11) K 1
Cl Cl2_a 0.1101(5) 0.3876(15) 0.9767(2) 0.147(9) Uani d 0.550(11) K 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0560 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -1.8980 0.6870 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2610 0.5370 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C2 C1 H1 . . 118.1
N1 C1 H1 . . 118.1
N1 C1 C2 . . 123.9(14)
C1 C2 H2 . . 120.2
C3 C2 C1 . . 119.7(15)
C3 C2 H2 . . 120.2
C2 C3 C4 . . 117.5(16)
C2 C3 C13 . . 123.4(15)
C4 C3 C13 . . 118.8(15)
C3 C4 H4 . . 119.8
C5 C4 C3 . . 120.4(19)
C5 C4 H4 . . 119.8
C4 C5 H5 . . 119.4
C4 C5 N1 . . 121(2)
N1 C5 H5 . . 119.4
C7 C6 H6 . . 116.8
N2 C6 H6 . . 116.8
N2 C6 C7 . . 126.5(18)
C6 C7 H7 . . 121.3
C8 C7 C6 . . 117.4(18)
C8 C7 H7 . . 121.3
C7 C8 C9 . . 119.1(16)
C7 C8 C11 . . 122.1(14)
C9 C8 C11 . . 118.7(15)
C8 C9 H9 . . 120.5
C8 C9 C10 . . 119.0(19)
C10 C9 H9 . . 120.5
C9 C10 H10 . . 118.0
N2 C10 C9 . . 124.1(18)
N2 C10 H10 . . 118.0
N4 C11 C8 . . 115.3(14)
N5 C11 C8 . . 118.8(13)
N5 C11 N4 . . 125.7(13)
N5 C12 C16 . . 115.8(12)
N6 C12 C16 . . 118.4(12)
N6 C12 N5 . . 125.7(13)
N4 C13 C3 . . 116.0(14)
N6 C13 C3 . . 117.8(13)
N6 C13 N4 . . 126.1(13)
C15 C14 H14 . . 120.5
N3 C14 H14 . . 120.5
N3 C14 C15 . . 119.0(17)
C14 C15 H15 . . 119.5
C16 C15 C14 . . 121.0(16)
C16 C15 H15 . . 119.5
C15 C16 C12 . . 119.7(13)
C15 C16 C17 . . 119.1(15)
C17 C16 C12 . . 121.2(13)
C16 C17 H17 . . 120.7
C16 C17 C18 . . 118.7(15)
C18 C17 H17 . . 120.7
C17 C18 H18 . . 119.0
N3 C18 C17 . . 122.0(15)
N3 C18 H18 . . 119.0
C20 C19 H19 . . 118.7
N7 C19 H19 . . 118.7
N7 C19 C20 . . 122.5(14)
C19 C20 H20 . . 120.8
C21 C20 C19 . . 118.4(15)
C21 C20 H20 . . 120.8
C20 C21 C24 . . 118.5(14)
C22 C21 C20 . . 119.9(14)
C22 C21 C24 . . 121.3(13)
C21 C22 H22 . . 120.2
C21 C22 C23 . . 119.6(14)
C23 C22 H22 . . 120.2
C22 C23 H23 . . 119.6
N7 C23 C22 . . 120.8(15)
N7 C23 H23 . . 119.6
N10 C24 C21 . . 117.7(14)
N10 C24 N12 . . 125.4(13)
N12 C24 C21 . . 116.9(12)
N10 C25 C29 . . 115.9(13)
N11 C25 C29 . . 119.5(13)
N11 C25 N10 . . 124.5(13)
N11 C26 C34 . . 118.6(13)
N12 C26 C34 . . 114.6(13)
N12 C26 N11 . . 126.7(15)
C28 C27 H27 . . 117.8
N8 C27 H27 . . 117.8
N8 C27 C28 . . 124.4(16)
C27 C28 H28 . . 120.2
C29 C28 C27 . . 119.6(14)
C29 C28 H28 . . 120.2
C28 C29 C25 . . 121.3(13)
C28 C29 C30 . . 116.8(14)
C30 C29 C25 . . 121.9(14)
C29 C30 H30 . . 120.5
C31 C30 C29 . . 119.0(15)
C31 C30 H30 . . 120.5
C30 C31 H31 . . 118.1
N8 C31 C30 . . 123.8(14)
N8 C31 H31 . . 118.1
C33 C32 H32 . . 118.7
N9 C32 H32 . . 118.7
N9 C32 C33 . . 122.7(16)
C32 C33 H33 . . 120.7
C34 C33 C32 . . 118.7(14)
C34 C33 H33 . . 120.7
C33 C34 C26 . . 121.6(13)
C35 C34 C26 . . 120.2(14)
C35 C34 C33 . . 118.0(15)
C34 C35 H35 . . 119.5
C34 C35 C36 . . 121.1(15)
C36 C35 H35 . . 119.5
C35 C36 H36 . . 119.7
N9 C36 C35 . . 120.6(14)
N9 C36 H36 . . 119.7
C37 N13 Zn2_a . . 124.3(10)
C37 N13 Zn2A_b . . 119.1(9)
C41 N13 C37 . . 120.0(12)
C41 N13 Zn2_a . . 115.7(10)
C41 N13 Zn2A_b . . 120.9(9)
N13 C37 H37 . . 119.6
N13 C37 C38 . . 120.8(12)
C38 C37 H37 . . 119.6
C37 C38 H38 . . 120.1
C39 C38 C37 . . 119.8(12)
C39 C38 H38 . . 120.1
C38 C39 C42 . . 121.2(11)
C40 C39 C38 . . 118.9(11)
C40 C39 C42 . . 119.9(11)
C39 C40 H40 . . 121.1
C39 C40 C41 . . 117.8(12)
C41 C40 H40 . . 121.1
N13 C41 C40 . . 122.6(13)
N13 C41 H41 . . 118.7
C40 C41 H41 . . 118.7
N18 C42 C39 . . 115.4(11)
N16 C42 C39 . . 117.3(11)
N16 C42 N18 . . 127.3(11)
C43 N18 C42 . . 113.5(11)
N18 C43 N17 . . 126.1(12)
N18 C43 C47 . . 116.4(12)
N17 C43 C47 . . 117.4(12)
C43 N17 C44 . . 112.4(11)
N17 C44 C52 . . 114.9(11)
N16 C44 N17 . . 127.2(12)
N16 C44 C52 . . 117.9(12)
C44 N16 C42 . . 113.1(12)
C45 N14 Zn11_a . 1_374 120.6(10)
C45 N14 Zn1K_b . 1_374 130.0(12)
C45 N14 Zn3K_c . 1_374 110.3(11)
C49 N14 C45 . . 118.5(13)
C49 N14 Zn11_a . 1_374 120.9(11)
C49 N14 Zn1K_b . 1_374 111.4(13)
C49 N14 Zn3K_c . 1_374 130.9(13)
N14 C45 H45 . . 118.1
N14 C45 C46 . . 123.8(14)
C46 C45 H45 . . 118.1
C45 C46 H46 . . 121.4
C45 C46 C47 . . 117.1(15)
C47 C46 H46 . . 121.4
C46 C47 C43 . . 119.7(13)
C48 C47 C43 . . 121.1(11)
C48 C47 C46 . . 119.2(13)
C47 C48 H48 . . 120.0
C49 C48 C47 . . 120.0(13)
C49 C48 H48 . . 120.0
N14 C49 C48 . . 121.4(15)
N14 C49 H49 . . 119.3
C48 C49 H49 . . 119.3
C50 N15 C54 . . 117.6(12)
C50 N15 Zn5 . 1_465 122.1(10)
C54 N15 Zn5 . 1_465 120.3(9)
N15 C50 H50 . . 118.5
N15 C50 C51 . . 123.0(14)
C51 C50 H50 . . 118.5
C50 C51 H51 . . 121.1
C52 C51 C50 . . 117.9(13)
C52 C51 H51 . . 121.1
C51 C52 C44 . . 120.5(12)
C51 C52 C53 . . 117.5(12)
C53 C52 C44 . . 121.8(12)
C52 C53 H53 . . 119.8
C54 C53 C52 . . 120.4(13)
C54 C53 H53 . . 119.8
N15 C54 C53 . . 123.6(13)
N15 C54 H54 . . 118.2
C53 C54 H54 . . 118.2
C56 C55 H55 . . 118.7
N19 C55 H55 . . 118.7
N19 C55 C56 . . 122.6(15)
C55 C56 H56 . . 120.4
C55 C56 C57 . . 119.2(17)
C57 C56 H56 . . 120.4
C56 C57 C60 . . 119.9(14)
C58 C57 C56 . . 117.0(14)
C58 C57 C60 . . 122.9(13)
C57 C58 H58 . . 119.7
C59 C58 C57 . . 120.5(15)
C59 C58 H58 . . 119.7
C58 C59 H59 . . 118.2
N19 C59 C58 . . 123.7(14)
N19 C59 H59 . . 118.2
N22 C60 C57 . . 115.6(13)
N24 C60 C57 . . 117.0(13)
N24 C60 N22 . . 127.4(13)
N23 C61 C70 . . 116.9(12)
N24 C61 C70 . . 117.1(13)
N24 C61 N23 . . 125.9(14)
N22 C62 C65 . . 116.4(12)
N23 C62 C65 . . 117.9(12)
N23 C62 N22 . . 125.7(13)
C64 C63 H63 . . 120.1
N20 C63 H63 . . 120.1
N20 C63 C64 . . 119.9(15)
C63 C64 H64 . . 119.6
C65 C64 C63 . . 120.9(13)
C65 C64 H64 . . 119.6
C64 C65 C62 . . 120.7(12)
C64 C65 C66 . . 118.9(13)
C66 C65 C62 . . 120.4(13)
C65 C66 H66 . . 121.0
C67 C66 C65 . . 117.9(15)
C67 C66 H66 . . 121.0
C66 C67 H67 . . 118.5
N20 C67 C66 . . 123.1(14)
N20 C67 H67 . . 118.5
C69 C68 H68 . . 118.0
N21 C68 H68 . . 118.0
N21 C68 C69 . . 124.1(17)
C68 C69 H69 . . 119.9
C68 C69 C70 . . 120.1(18)
C70 C69 H69 . . 119.9
C69 C70 C61 . . 119.2(14)
C69 C70 C71 . . 117.7(15)
C71 C70 C61 . . 123.1(13)
C70 C71 H71 . . 119.6
C72 C71 C70 . . 120.7(15)
C72 C71 H71 . . 119.6
C71 C72 H72 . . 119.8
C71 C72 N21 . . 120.3(14)
N21 C72 H72 . . 119.8
C74 C73 H73 . . 119.0
N25 C73 H73 . . 119.0
N25 C73 C74 . . 122.1(14)
C73 C74 H74 . . 119.9
C75 C74 C73 . . 120.1(13)
C75 C74 H74 . . 119.9
C74 C75 C76 . . 117.9(13)
C74 C75 C78 . . 123.8(12)
C76 C75 C78 . . 118.3(13)
C75 C76 H76 . . 119.9
C77 C76 C75 . . 120.1(15)
C77 C76 H76 . . 119.9
C76 C77 H77 . . 119.5
N25 C77 C76 . . 121.0(13)
N25 C77 H77 . . 119.5
N28 C78 C75 . . 117.3(11)
N28 C78 N30 . . 126.2(12)
N30 C78 C75 . . 116.5(13)
N29 C79 C83 . . 117.7(11)
N29 C79 N30 . . 125.2(11)
N30 C79 C83 . . 117.0(12)
N28 C80 C88 . . 115.2(11)
N29 C80 C88 . . 118.5(11)
N29 C80 N28 . . 126.3(12)
C82 C81 H81 . . 117.9
N26 C81 H81 . . 117.9
N26 C81 C82 . . 124.2(13)
C81 C82 H82 . . 121.5
C83 C82 C81 . . 116.9(13)
C83 C82 H82 . . 121.5
C82 C83 C79 . . 119.3(12)
C84 C83 C79 . . 120.1(11)
C84 C83 C82 . . 120.5(12)
C83 C84 H84 . . 120.6
C85 C84 C83 . . 118.8(12)
C85 C84 H84 . . 120.6
C84 C85 H85 . . 119.2
C84 C85 N26 . . 121.6(14)
N26 C85 H85 . . 119.2
C87 C86 H86 . . 117.9
N27 C86 H86 . . 117.9
N27 C86 C87 . . 124.2(13)
C86 C87 H87 . . 120.7
C86 C87 C88 . . 118.7(14)
C88 C87 H87 . . 120.7
C87 C88 C80 . . 120.9(12)
C89 C88 C80 . . 121.4(12)
C89 C88 C87 . . 117.7(13)
C88 C89 H89 . . 120.0
C88 C89 C90 . . 120.0(13)
C90 C89 H89 . . 120.0
C89 C90 H90 . . 119.6
N27 C90 C89 . . 120.7(13)
N27 C90 H90 . . 119.6
C92 C91 H91 . . 118.8
N31 C91 H91 . . 118.8
N31 C91 C92 . . 122.4(14)
C91 C92 H92 . . 119.8
C93 C92 C91 . . 120.4(15)
C93 C92 H92 . . 119.8
C92 C93 C94 . . 116.2(14)
C92 C93 C96 . . 120.6(14)
C94 C93 C96 . . 122.9(13)
C93 C94 H94 . . 119.8
C93 C94 C95 . . 120.4(15)
C95 C94 H94 . . 119.8
C94 C95 H95 . . 118.6
N31 C95 C94 . . 122.8(15)
N31 C95 H95 . . 118.6
N34 C96 C93 . . 118.1(12)
N36 C96 C93 . . 117.7(12)
N36 C96 N34 . . 123.9(12)
N34 C97 C106 . . 115.7(12)
N34 C97 N35 . . 126.1(13)
N35 C97 C106 . . 118.1(12)
N35 C98 C101 . . 121.0(12)
N35 C98 N36 . . 124.2(12)
N36 C98 C101 . . 114.8(14)
C100 C99 H99 . . 119.3
N32 C99 H99 . . 119.3
N32 C99 C100 . . 121.4(16)
C99 C100 H100 . . 120.2
C99 C100 C101 . . 119.7(13)
C101 C100 H100 . . 120.2
C100 C101 C98 . . 120.5(13)
C102 C101 C98 . . 121.4(15)
C102 C101 C100 . . 118.0(14)
C101 C102 H102 . . 120.5
C103 C102 C101 . . 118.9(16)
C103 C102 H102 . . 120.5
C102 C103 H103 . . 118.3
N32 C103 C102 . . 123.4(13)
N32 C103 H103 . . 118.3
C105 C104 H104 . . 119.4
N33 C104 H104 . . 119.4
N33 C104 C105 . . 121.2(14)
C104 C105 H105 . . 120.5
C106 C105 C104 . . 119.0(15)
C106 C105 H105 . . 120.5
C105 C106 C97 . . 120.9(13)
C107 C106 C97 . . 120.8(13)
C107 C106 C105 . . 118.2(14)
C106 C107 H107 . . 119.3
C106 C107 C108 . . 121.5(14)
C108 C107 H107 . . 119.3
C107 C108 H108 . . 119.8
N33 C108 C107 . . 120.3(14)
N33 C108 H108 . . 119.8
C109 N37 C113 . . 115.6(16)
C109 N37 Zn7_a . . 113.2(14)
C109 N37 Zn7A_b . . 120.1(12)
C109 N37 Zn7B_c . . 125.7(14)
C113 N37 Zn7_a . . 131.1(14)
C113 N37 Zn7A_b . . 124.2(13)
C113 N37 Zn7B_c . . 118.2(15)
N37 C109 H109 . . 117.7
N37 C109 C110 . . 124.7(17)
C110 C109 H109 . . 117.7
C109 C110 H110 . . 120.8
C109 C110 C111 . . 118.5(19)
C111 C110 H110 . . 120.8
C110 C111 C114 . . 121.8(16)
C112 C111 C110 . . 116.3(15)
C112 C111 C114 . . 121.9(14)
C111 C112 H112 . . 119.5
C113 C112 C111 . . 120.9(16)
C113 C112 H112 . . 119.5
N37 C113 C112 . . 123.1(17)
N37 C113 H113 . . 118.4
C112 C113 H113 . . 118.4
N40 C114 C111 . . 119.4(14)
N40 C114 N42 . . 124.6(14)
N42 C114 C111 . . 116.0(15)
C115 N40 C114 . . 115.0(15)
N40 C115 N41 . . 125.8(16)
N40 C115 C124 . . 117.1(15)
N41 C115 C124 . . 117.0(16)
C116 N41 C115 . . 115.6(15)
N41 C116 N42 . . 123.8(16)
N41 C116 C119 . . 119.5(17)
N42 C116 C119 . . 116.7(18)
C116 N42 C114 . . 114.7(16)
C117 N38 Zn8_a . . 106.2(16)
C117 N38 Zn8A_b . . 127.8(16)
C117 N38 Zn8B_c . . 97.6(16)
C117 N38 Zn8C_d . . 138.2(17)
C121 N38 C117 . . 114(2)
C121 N38 Zn8_a . . 128(2)
C121 N38 Zn8A_b . . 116.9(18)
C121 N38 Zn8B_c . . 129(2)
C121 N38 Zn8C_d . . 108.1(17)
N38 C117 H117 . . 120.4
N38 C117 C118 . . 119(2)
C118 C117 H117 . . 120.4
C117 C118 H118 . . 119.6
C119 C118 C117 . . 121(2)
C119 C118 H118 . . 119.6
C118 C119 C116 . . 121.8(19)
C120 C119 C116 . . 120.6(17)
C120 C119 C118 . . 115.1(17)
C119 C120 H120 . . 121.4
C119 C120 C121 . . 117.2(19)
C121 C120 H120 . . 121.4
N38 C121 C120 . . 123(2)
N38 C121 H121 . . 118.3
C120 C121 H121 . . 118.3
C122 N39 Zn24_a . . 143.5(16)
C122 N39 Zn2N_b . . 123.3(14)
C122 N39 Zn3N_c . . 159.1(17)
C126 N39 C122 . . 117.2(18)
C126 N39 Zn24_a . . 99.3(14)
C126 N39 Zn2N_b . . 119.5(13)
C126 N39 Zn3N_c . . 83.1(14)
N39 C122 H122 . . 117.7
N39 C122 C123 . . 125(2)
C123 C122 H122 . . 117.7
C122 C123 H123 . . 120.0
C124 C123 C122 . . 120.0(17)
C124 C123 H123 . . 120.0
C123 C124 C115 . . 122.2(15)
C125 C124 C115 . . 122.6(17)
C125 C124 C123 . . 115.2(17)
C124 C125 H125 . . 120.5
C124 C125 C126 . . 119.1(19)
C126 C125 H125 . . 120.5
N39 C126 C125 . . 123.7(18)
N39 C126 H126 . . 118.2
C125 C126 H126 . . 118.2
C128 C127 H127 . . 118.8
N43 C127 H127 . . 118.8
N43 C127 C128 . . 122.3(13)
C127 C128 H128 . . 120.8
C127 C128 C129 . . 118.4(14)
C129 C128 H128 . . 120.8
C128 C129 C132 . . 120.5(13)
C130 C129 C128 . . 118.6(13)
C130 C129 C132 . . 120.9(12)
C129 C130 H130 . . 119.5
C129 C130 C131 . . 121.0(13)
C131 C130 H130 . . 119.5
C130 C131 H131 . . 119.9
N43 C131 C130 . . 120.2(13)
N43 C131 H131 . . 119.9
N46 C132 C129 . . 117.3(13)
N46 C132 N48 . . 125.5(13)
N48 C132 C129 . . 117.2(13)
N47 C133 C137 . . 117.2(13)
N48 C133 C137 . . 119.0(13)
N48 C133 N47 . . 123.7(13)
N46 C134 C142 . . 116.4(13)
N47 C134 C142 . . 117.0(12)
N47 C134 N46 . . 126.6(14)
C136 C135 H135 . . 118.9
N44 C135 H135 . . 118.9
N44 C135 C136 . . 122.2(15)
C135 C136 H136 . . 119.9
C135 C136 C137 . . 120.2(14)
C137 C136 H136 . . 119.9
C136 C137 C133 . . 122.4(14)
C136 C137 C138 . . 117.2(15)
C138 C137 C133 . . 120.3(14)
C137 C138 H138 . . 119.7
C139 C138 C137 . . 120.5(17)
C139 C138 H138 . . 119.7
C138 C139 H139 . . 118.7
C138 C139 N44 . . 122.6(16)
N44 C139 H139 . . 118.7
C141 C140 H140 . . 118.4
N45 C140 H140 . . 118.4
N45 C140 C141 . . 123.2(16)
C140 C141 H141 . . 120.3
C140 C141 C142 . . 119.4(15)
C142 C141 H141 . . 120.3
C141 C142 C134 . . 120.1(13)
C143 C142 C134 . . 122.0(12)
C143 C142 C141 . . 117.8(14)
C142 C143 H143 . . 120.7
C144 C143 C142 . . 118.6(15)
C144 C143 H143 . . 120.7
C143 C144 H144 . . 117.9
N45 C144 C143 . . 124.1(16)
N45 C144 H144 . . 117.9
C145 N49 C149 . . 116.8(16)
C145 N49 Zn10_a . . 115.1(14)
C145 N49 Zn1J_b . . 121.1(11)
C149 N49 Zn10_a . . 126.8(17)
C149 N49 Zn1J_b . . 122.0(14)
N49 C145 H145 . . 118.4
N49 C145 C146 . . 123.2(16)
C146 C145 H145 . . 118.4
C145 C146 H146 . . 119.6
C145 C146 C147 . . 120.9(17)
C147 C146 H146 . . 119.6
C146 C147 C148 . . 116.9(14)
C146 C147 C150 . . 121.2(16)
C148 C147 C150 . . 121.8(15)
C147 C148 H148 . . 120.6
C147 C148 C149 . . 118.7(15)
C149 C148 H148 . . 120.6
N49 C149 C148 . . 123.4(18)
N49 C149 H149 . . 118.3
C148 C149 H149 . . 118.3
N54 C150 C147 . . 117.5(15)
N54 C150 N52 . . 126.1(14)
N52 C150 C147 . . 116.4(15)
C150 N54 C151 . . 116.4(14)
N54 C151 C160 . . 118.1(16)
N53 C151 N54 . . 123.9(15)
N53 C151 C160 . . 118.0(17)
C151 N53 C152 . . 115.4(14)
N53 C152 C155 . . 118.0(15)
N52 C152 N53 . . 123.8(14)
N52 C152 C155 . . 118.2(16)
C150 N52 C152 . . 114.2(15)
C153 N50 Zn11_a . . 116.8(12)
C153 N50 Zn1K_b . . 121.8(16)
C153 N50 Zn3K_c . . 112.4(16)
C157 N50 C153 . . 123.2(15)
C157 N50 Zn11_a . . 120.0(11)
C157 N50 Zn1K_b . . 114.5(15)
C157 N50 Zn3K_c . . 123.6(15)
N50 C153 H153 . . 119.4
N50 C153 C154 . . 121.2(17)
C154 C153 H153 . . 119.4
C153 C154 H154 . . 121.6
C155 C154 C153 . . 116.7(15)
C155 C154 H154 . . 121.6
C154 C155 C152 . . 120.0(15)
C154 C155 C156 . . 119.6(15)
C156 C155 C152 . . 120.0(16)
C155 C156 H156 . . 120.3
C157 C156 C155 . . 119.3(18)
C157 C156 H156 . . 120.3
N50 C157 C156 . . 119.8(16)
N50 C157 H157 . . 120.1
C156 C157 H157 . . 120.1
C158 N51 Zn8_a . . 133.4(19)
C158 N51 Zn8A_b . . 106.5(17)
C158 N51 Zn8B_c . . 143.6(18)
C158 N51 Zn8C_d . . 94.0(16)
C162 N51 C158 . . 122(2)
C162 N51 Zn8_a . . 104.5(17)
C162 N51 Zn8A_b . . 131.6(18)
C162 N51 Zn8B_c . . 94.2(16)
C162 N51 Zn8C_d . . 144.4(18)
N51 C158 H158 . . 120.0
N51 C158 C159 . . 120(2)
C159 C158 H158 . . 120.0
C158 C159 H159 . . 119.2
C160 C159 C158 . . 122(2)
C160 C159 H159 . . 119.2
C159 C160 C151 . . 118.9(19)
C161 C160 C151 . . 123.6(19)
C161 C160 C159 . . 117.3(18)
C160 C161 H161 . . 120.8
C160 C161 C162 . . 118(2)
C162 C161 H161 . . 120.8
N51 C162 C161 . . 121(2)
N51 C162 H162 . . 119.5
C161 C162 H162 . . 119.5
C164 C163 H163 . . 118.6
N55 C163 H163 . . 118.6
N55 C163 C164 . . 122.9(15)
C163 C164 H164 . . 120.4
C165 C164 C163 . . 119.2(16)
C165 C164 H164 . . 120.4
C164 C165 C168 . . 120.5(14)
C166 C165 C164 . . 117.9(13)
C166 C165 C168 . . 121.5(14)
C165 C166 H166 . . 119.8
C165 C166 C167 . . 120.5(14)
C167 C166 H166 . . 119.8
C166 C167 H167 . . 119.2
N55 C167 C166 . . 121.7(15)
N55 C167 H167 . . 119.2
N58 C168 C165 . . 116.5(14)
N60 C168 C165 . . 118.6(13)
N60 C168 N58 . . 124.9(13)
N59 C169 C178 . . 117.4(13)
N59 C169 N60 . . 124.9(14)
N60 C169 C178 . . 117.7(13)
N58 C170 C173 . . 116.5(15)
N59 C170 C173 . . 116.9(13)
N59 C170 N58 . . 126.6(14)
C172 C171 H171 . . 118.5
N57 C171 H171 . . 118.5
N57 C171 C172 . . 122.9(17)
C171 C172 H172 . . 120.2
C171 C172 C173 . . 119.6(15)
C173 C172 H172 . . 120.2
C172 C173 C170 . . 122.2(14)
C172 C173 C174 . . 117.7(14)
C174 C173 C170 . . 120.0(15)
C173 C174 H174 . . 121.0
C175 C174 C173 . . 117.9(18)
C175 C174 H174 . . 121.0
C174 C175 H175 . . 117.6
N57 C175 C174 . . 124.8(16)
N57 C175 H175 . . 117.6
C177 C176 H176 . . 120.0
N56 C176 H176 . . 120.0
N56 C176 C177 . . 120.1(19)
C176 C177 H177 . . 120.0
C178 C177 C176 . . 119.9(18)
C178 C177 H177 . . 120.0
C177 C178 C169 . . 121.6(14)
C177 C178 C179 . . 117.8(16)
C179 C178 C169 . . 120.6(14)
C178 C179 H179 . . 120.3
C180 C179 C178 . . 119.4(19)
C180 C179 H179 . . 120.3
C179 C180 H180 . . 118.5
N56 C180 C179 . . 123.0(18)
N56 C180 H180 . . 118.5
C182 C181 H181 . . 116.8
N61 C181 H181 . . 116.8
N61 C181 C182 . . 126(2)
C181 C182 H182 . . 122.0
C181 C182 C183 . . 116(2)
C183 C182 H182 . . 122.0
C182 C183 C184 . . 115.7(16)
C182 C183 C186 . . 122.2(16)
C186 C183 C184 . . 122.0(15)
C183 C184 H184 . . 119.6
C185 C184 C183 . . 120.7(18)
C185 C184 H184 . . 119.6
C184 C185 H185 . . 118.5
N61 C185 C184 . . 122.9(19)
N61 C185 H185 . . 118.5
N64 C186 C183 . . 116.4(14)
N66 C186 C183 . . 119.2(14)
N66 C186 N64 . . 124.2(14)
N65 C187 C196 . . 117.4(13)
N66 C187 C196 . . 119.0(13)
N66 C187 N65 . . 123.6(14)
N64 C188 C191 . . 117.3(14)
N65 C188 C191 . . 118.1(14)
N65 C188 N64 . . 124.6(13)
C190 C189 H189 . . 117.0
N62 C189 H189 . . 117.0
N62 C189 C190 . . 126.0(19)
C189 C190 H190 . . 123.6
C191 C190 C189 . . 112.9(19)
C191 C190 H190 . . 123.6
C190 C191 C188 . . 116.8(16)
C192 C191 C188 . . 123.8(14)
C192 C191 C190 . . 119.4(16)
C191 C192 H192 . . 119.5
C191 C192 C193 . . 121.1(16)
C193 C192 H192 . . 119.5
C192 C193 H193 . . 120.2
N62 C193 C192 . . 119.7(18)
N62 C193 H193 . . 120.2
C195 C194 H194 . . 117.4
N63 C194 H194 . . 117.4
N63 C194 C195 . . 125.1(16)
C194 C195 H195 . . 121.1
C196 C195 C194 . . 117.8(14)
C196 C195 H195 . . 121.1
C195 C196 C187 . . 121.5(13)
C195 C196 C197 . . 118.8(14)
C197 C196 C187 . . 119.7(14)
C196 C197 H197 . . 120.7
C196 C197 C198 . . 118.6(15)
C198 C197 H197 . . 120.7
C197 C198 H198 . . 118.6
N63 C198 C197 . . 122.8(15)
N63 C198 H198 . . 118.6
C200 C199 H199 . . 118.4
N67 C199 H199 . . 118.4
N67 C199 C200 . . 123.2(16)
C199 C200 H200 . . 120.6
C199 C200 C201 . . 118.8(14)
C201 C200 H200 . . 120.6
C200 C201 C204 . . 122.3(14)
C202 C201 C200 . . 117.3(14)
C202 C201 C204 . . 120.3(15)
C201 C202 H202 . . 119.5
C201 C202 C203 . . 121.0(17)
C203 C202 H202 . . 119.5
C202 C203 H203 . . 118.9
N67 C203 C202 . . 122.2(15)
N67 C203 H203 . . 118.9
N70 C204 C201 . . 115.8(13)
N72 C204 C201 . . 120.4(14)
N72 C204 N70 . . 123.8(13)
N71 C205 C214 . . 119.1(13)
N71 C205 N72 . . 126.3(13)
N72 C205 C214 . . 114.6(13)
N70 C206 C209 . . 118.2(14)
N70 C206 N71 . . 124.7(14)
N71 C206 C209 . . 117.1(13)
C208 C207 H207 . . 118.1
N68 C207 H207 . . 118.1
N68 C207 C208 . . 123.8(17)
C207 C208 H208 . . 120.9
C207 C208 C209 . . 118.1(16)
C209 C208 H208 . . 120.9
C208 C209 C206 . . 118.0(14)
C208 C209 C210 . . 116.4(16)
C210 C209 C206 . . 125.5(14)
C209 C210 H210 . . 120.3
C211 C210 C209 . . 119.3(15)
C211 C210 H210 . . 120.3
C210 C211 H211 . . 117.6
N68 C211 C210 . . 124.8(15)
N68 C211 H211 . . 117.6
C213 C212 H212 . . 118.9
N69 C212 H212 . . 118.9
N69 C212 C213 . . 122.1(15)
C212 C213 H213 . . 119.8
C212 C213 C214 . . 120.4(16)
C214 C213 H213 . . 119.8
C213 C214 C205 . . 120.2(14)
C213 C214 C215 . . 117.8(14)
C215 C214 C205 . . 122.0(14)
C214 C215 H215 . . 120.1
C214 C215 C216 . . 119.7(15)
C216 C215 H215 . . 120.1
C215 C216 H216 . . 119.6
N69 C216 C215 . . 120.8(17)
N69 C216 H216 . . 119.6
C218 C217 H217 . . 118.3
N73 C217 H217 . . 118.3
N73 C217 C218 . . 123.5(13)
C217 C218 H218 . . 121.5
C217 C218 C219 . . 116.9(13)
C219 C218 H218 . . 121.5
C218 C219 C222 . . 119.6(12)
C220 C219 C218 . . 120.1(13)
C220 C219 C222 . . 119.9(12)
C219 C220 H220 . . 120.6
C221 C220 C219 . . 118.7(14)
C221 C220 H220 . . 120.6
C220 C221 H221 . . 118.7
C220 C221 N73 . . 122.6(14)
N73 C221 H221 . . 118.7
N76 C222 C219 . . 116.2(12)
N78 C222 C219 . . 119.3(12)
N78 C222 N76 . . 124.5(13)
N77 C223 C232 . . 117.2(12)
N78 C223 C232 . . 116.3(13)
N78 C223 N77 . . 126.5(12)
N76 C224 C227 . . 117.1(12)
N76 C224 N77 . . 125.4(12)
N77 C224 C227 . . 117.4(12)
C226 C225 H225 . . 118.7
N74 C225 H225 . . 118.7
N74 C225 C226 . . 122.6(13)
C225 C226 H226 . . 120.1
C225 C226 C227 . . 119.8(13)
C227 C226 H226 . . 120.1
C226 C227 C224 . . 118.9(12)
C228 C227 C224 . . 123.5(13)
C228 C227 C226 . . 117.5(13)
C227 C228 H228 . . 120.4
C229 C228 C227 . . 119.2(14)
C229 C228 H228 . . 120.4
C228 C229 H229 . . 118.1
N74 C229 C228 . . 123.7(14)
N74 C229 H229 . . 118.1
C231 C230 H230 . . 117.9
N75 C230 H230 . . 117.9
N75 C230 C231 . . 124.2(14)
C230 C231 H231 . . 121.3
C230 C231 C232 . . 117.4(14)
C232 C231 H231 . . 121.3
C231 C232 C223 . . 121.2(13)
C233 C232 C223 . . 119.3(13)
C233 C232 C231 . . 119.4(14)
C232 C233 H233 . . 120.5
C232 C233 C234 . . 119.0(14)
C234 C233 H233 . . 120.5
C233 C234 H234 . . 118.5
N75 C234 C233 . . 123.1(14)
N75 C234 H234 . . 118.5
C236 C235 H235 . . 118.8
C236 C235 N79 . . 122.4(14)
N79 C235 H235 . . 118.8
C235 C236 H236 . . 120.8
C235 C236 C237 . . 118.4(15)
C237 C236 H236 . . 120.8
C236 C237 C240 . . 119.1(14)
C238 C237 C236 . . 118.7(15)
C238 C237 C240 . . 122.1(13)
C237 C238 H238 . . 120.3
C237 C238 C239 . . 119.5(14)
C239 C238 H238 . . 120.3
C238 C239 H239 . . 118.9
N79 C239 C238 . . 122.2(15)
N79 C239 H239 . . 118.9
N82 C240 C237 . . 117.0(13)
N82 C240 N84 . . 125.9(15)
N84 C240 C237 . . 116.9(13)
N83 C241 C245 . . 117.8(14)
N83 C241 N84 . . 125.1(13)
N84 C241 C245 . . 117.1(12)
N82 C242 C250 . . 119.2(14)
N82 C242 N83 . . 123.7(13)
N83 C242 C250 . . 117.1(14)
C244 C243 H243 . . 118.4
C244 C243 N80 . . 123.3(16)
N80 C243 H243 . . 118.4
C243 C244 H244 . . 120.3
C243 C244 C245 . . 119.4(14)
C245 C244 H244 . . 120.3
C244 C245 C241 . . 119.7(13)
C244 C245 C246 . . 119.4(14)
C246 C245 C241 . . 120.8(14)
C245 C246 H246 . . 121.0
C245 C246 C247 . . 118.1(16)
C247 C246 H246 . . 121.0
C246 C247 H247 . . 119.0
N80 C247 C246 . . 122.0(14)
N80 C247 H247 . . 119.0
C249 C248 H248 . . 118.2
N81 C248 H248 . . 118.2
N81 C248 C249 . . 123.7(15)
C248 C249 H249 . . 120.8
C248 C249 C250 . . 118.5(16)
C250 C249 H249 . . 120.8
C249 C250 C242 . . 119.7(15)
C251 C250 C242 . . 121.8(13)
C251 C250 C249 . . 118.5(13)
C250 C251 H251 . . 120.0
C250 C251 C252 . . 120.0(14)
C252 C251 H251 . . 120.0
C251 C252 H252 . . 119.9
N81 C252 C251 . . 120.2(16)
N81 C252 H252 . . 119.9
C254 C253 H253 . . 118.8
N85 C253 H253 . . 118.8
N85 C253 C254 . . 122.4(17)
C253 C254 H254 . . 120.4
C255 C254 C253 . . 119.3(16)
C255 C254 H254 . . 120.4
C254 C255 C258 . . 122.3(16)
C256 C255 C254 . . 116.8(16)
C256 C255 C258 . . 120.6(17)
C255 C256 H256 . . 119.5
C255 C256 C257 . . 121(2)
C257 C256 H256 . . 119.5
C256 C257 H257 . . 118.7
N85 C257 C256 . . 122.6(19)
N85 C257 H257 . . 118.7
N88 C258 C255 . . 116.2(15)
N88 C258 N90 . . 125.0(15)
N90 C258 C255 . . 118.8(15)
N89 C259 C263 . . 114.5(13)
N90 C259 C263 . . 117.8(14)
N90 C259 N89 . . 127.7(14)
N88 C260 C268 . . 116.2(14)
N89 C260 C268 . . 117.4(15)
N89 C260 N88 . . 126.2(14)
C262 C261 H261 . . 117.7
C262 C261 N86 . . 124.5(19)
N86 C261 H261 . . 117.7
C261 C262 H262 . . 120.3
C261 C262 C263 . . 119.4(18)
C263 C262 H262 . . 120.3
C262 C263 C259 . . 121.8(15)
C264 C263 C259 . . 123.4(15)
C264 C263 C262 . . 114.8(16)
C263 C264 H264 . . 119.3
C265 C264 C263 . . 121.5(17)
C265 C264 H264 . . 119.3
C264 C265 H265 . . 118.0
C264 C265 N86 . . 124.0(17)
N86 C265 H265 . . 118.0
C267 C266 H266 . . 117.3
N87 C266 H266 . . 117.3
N87 C266 C267 . . 125(2)
C266 C267 H267 . . 120.9
C266 C267 C268 . . 118(2)
C268 C267 H267 . . 120.9
C267 C268 C260 . . 121.2(17)
C269 C268 C260 . . 121.3(17)
C269 C268 C267 . . 116.9(17)
C268 C269 H269 . . 120.6
C268 C269 C270 . . 118.9(19)
C270 C269 H269 . . 120.6
C269 C270 H270 . . 118.4
N87 C270 C269 . . 123(2)
N87 C270 H270 . . 118.4
C272 C271 H271 . . 119.2
N91 C271 H271 . . 119.2
N91 C271 C272 . . 121.6(16)
C271 C272 H272 . . 120.1
C273 C272 C271 . . 119.8(16)
C273 C272 H272 . . 120.1
C272 C273 C274 . . 118.5(16)
C272 C273 C276 . . 119.2(15)
C274 C273 C276 . . 121.6(15)
C273 C274 H274 . . 121.4
C275 C274 C273 . . 117.2(17)
C275 C274 H274 . . 121.4
C274 C275 H275 . . 117.7
N91 C275 C274 . . 124.7(16)
N91 C275 H275 . . 117.7
N94 C276 C273 . . 118.5(14)
N96 C276 C273 . . 116.0(14)
N96 C276 N94 . . 125.5(15)
N95 C277 C281 . . 116.5(15)
N96 C277 C281 . . 118.6(14)
N96 C277 N95 . . 124.9(14)
N94 C278 C286 . . 116.9(15)
N95 C278 C286 . . 117.5(15)
N95 C278 N94 . . 125.5(14)
C280 C279 H279 . . 119.7
N92 C279 H279 . . 119.7
N92 C279 C280 . . 121(2)
C279 C280 H280 . . 120.6
C281 C280 C279 . . 119(2)
C281 C280 H280 . . 120.6
C280 C281 C277 . . 116.9(17)
C282 C281 C277 . . 124.9(16)
C282 C281 C280 . . 118.2(17)
C281 C282 H282 . . 119.1
C281 C282 C283 . . 121.8(16)
C283 C282 H282 . . 119.1
C282 C283 H283 . . 119.5
N92 C283 C282 . . 121.0(16)
N92 C283 H283 . . 119.5
C285 C284 H284 . . 119.6
N93 C284 H284 . . 119.6
N93 C284 C285 . . 120.7(19)
C284 C285 H285 . . 119.8
C286 C285 C284 . . 120(2)
C286 C285 H285 . . 119.8
C285 C286 C278 . . 123.2(17)
C285 C286 C287 . . 117.4(16)
C287 C286 C278 . . 119.4(16)
C286 C287 H287 . . 119.1
C286 C287 C288 . . 121.9(19)
C288 C287 H287 . . 119.1
C287 C288 H288 . . 120.7
N93 C288 C287 . . 119(2)
N93 C288 H288 . . 120.7
C1 N1 C5 . . 114.9(16)
C1 N1 Zn21_a . 1_465 131.7(12)
C1 N1 Zn2K_b . 1_465 123.4(12)
C5 N1 Zn21_a . 1_465 113.2(13)
C5 N1 Zn2K_b . 1_465 121.4(13)
C6 N2 C10 . . 113.6(14)
C6 N2 Zn17_a . 1_455 132.0(13)
C6 N2 Zn1Q_b . 1_455 121.6(11)
C10 N2 Zn17_a . 1_455 113.9(13)
C10 N2 Zn1Q_b . 1_455 124.7(12)
C14 N3 C18 . . 120.2(15)
C14 N3 Zn1_a . . 120.4(13)
C14 N3 Zn1A_b . . 113.4(13)
C14 N3 Zn1B_c . . 130.1(14)
C18 N3 Zn1_a . . 119.4(11)
C18 N3 Zn1A_b . . 126.4(12)
C18 N3 Zn1B_c . . 109.6(12)
C11 N4 C13 . . 113.8(13)
C11 N5 C12 . . 114.4(12)
C13 N6 C12 . . 114.2(12)
C19 N7 C23 . . 118.6(12)
C19 N7 Zn1_a . . 121.6(12)
C19 N7 Zn1A_b . . 122.0(13)
C19 N7 Zn1B_c . . 119.2(13)
C23 N7 Zn1_a . . 119.7(12)
C23 N7 Zn1A_b . . 118.2(13)
C23 N7 Zn1B_c . . 121.9(14)
C27 N8 C31 . . 116.5(13)
C27 N8 Zn2_a . . 118.9(14)
C27 N8 Zn2A_b . . 121.3(12)
C31 N8 Zn2_a . . 124.5(12)
C31 N8 Zn2A_b . . 122.2(10)
C32 N9 C36 . . 119.0(15)
C32 N9 Zn3_a . . 110(2)
C32 N9 Zn3A_b . . 123.2(12)
C36 N9 Zn3_a . . 131(2)
C36 N9 Zn3A_b . . 117.7(10)
C24 N10 C25 . . 114.5(13)
C25 N11 C26 . . 114.7(13)
C26 N12 C24 . . 113.9(12)
C55 N19 Zn3_a . . 113(2)
C55 N19 Zn3A_b . . 121.7(11)
C59 N19 C55 . . 116.8(13)
C59 N19 Zn3_a . . 130(2)
C59 N19 Zn3A_b . . 121.2(10)
C63 N20 Zn4_a . . 122.4(12)
C63 N20 Zn4A_b . . 118.9(13)
C67 N20 C63 . . 119.4(13)
C67 N20 Zn4_a . . 118.2(11)
C67 N20 Zn4A_b . . 121.6(12)
C68 N21 C72 . . 117.0(14)
C68 N21 Zn6_a . 1_364 134.8(14)
C68 N21 Zn6A_b . 1_364 125.5(13)
C68 N21 Zn6B_c . 1_364 118.8(12)
C72 N21 Zn6_a . 1_364 108.1(12)
C72 N21 Zn6A_b . 1_364 117.4(12)
C72 N21 Zn6B_c . 1_364 124.1(11)
C60 N22 C62 . . 113.2(12)
C62 N23 C61 . . 113.5(12)
C60 N24 C61 . . 114.2(12)
C73 N25 C77 . . 118.6(12)
C73 N25 Zn4_a . . 125.1(11)
C73 N25 Zn4A_b . . 122.2(12)
C77 N25 Zn4_a . . 116.1(10)
C77 N25 Zn4A_b . . 119.2(11)
C81 N26 C85 . . 117.7(12)
C81 N26 Zn19 . . 119.7(9)
C85 N26 Zn19 . . 122.6(10)
C86 N27 C90 . . 118.6(13)
C86 N27 Zn5 . . 118.9(10)
C90 N27 Zn5 . . 122.3(10)
C78 N28 C80 . . 113.2(10)
C79 N29 C80 . . 114.2(11)
C78 N30 C79 . . 114.5(12)
C91 N31 Zn6_a . . 120.4(15)
C91 N31 Zn6A_b . . 121.0(14)
C91 N31 Zn6B_c . . 122.2(11)
C95 N31 C91 . . 117.8(13)
C95 N31 Zn6_a . . 120.8(15)
C95 N31 Zn6A_b . . 121.3(14)
C95 N31 Zn6B_c . . 119.6(11)
C99 N32 Zn7_a . . 117.6(13)
C99 N32 Zn7A_b . . 121.5(11)
C99 N32 Zn7B_c . . 127.0(14)
C103 N32 C99 . . 118.6(13)
C103 N32 Zn7_a . . 123.6(11)
C103 N32 Zn7A_b . . 119.9(10)
C103 N32 Zn7B_c . . 114.2(12)
C104 N33 C108 . . 119.8(14)
C104 N33 Zn9_a . . 117.1(17)
C104 N33 Zn9A_b . . 122.9(11)
C108 N33 Zn9_a . . 123.1(17)
C108 N33 Zn9A_b . . 117.3(11)
C96 N34 C97 . . 115.0(11)
C98 N35 C97 . . 114.5(11)
C96 N36 C98 . . 116.2(12)
C127 N43 C131 . . 119.4(13)
C127 N43 Zn9_a . . 125.4(17)
C127 N43 Zn9A_b . . 119.4(11)
C131 N43 Zn9_a . . 115.1(16)
C131 N43 Zn9A_b . . 121.2(10)
C135 N44 C139 . . 117.2(14)
C135 N44 Zn10_a . 1_665 116.8(13)
C135 N44 Zn1J_b . 1_665 125.4(11)
C139 N44 Zn10_a . 1_665 125.7(13)
C139 N44 Zn1J_b . 1_665 117.3(11)
C140 N45 C144 . . 116.9(14)
C140 N45 Zn12_a . . 128.0(13)
C140 N45 Zn1L_b . . 118.4(11)
C140 N45 Zn3L_c . . 138.4(14)
C144 N45 Zn12_a . . 115.1(13)
C144 N45 Zn1L_b . . 124.7(12)
C144 N45 Zn3L_c . . 103.4(15)
C132 N46 C134 . . 113.6(12)
C134 N47 C133 . . 114.1(12)
C133 N48 C132 . . 115.9(12)
C163 N55 C167 . . 117.8(13)
C163 N55 Zn12_a . . 120.0(12)
C163 N55 Zn1L_b . . 124.1(10)
C163 N55 Zn3L_c . . 109.9(15)
C167 N55 Zn12_a . . 121.9(12)
C167 N55 Zn1L_b . . 117.9(11)
C167 N55 Zn3L_c . . 129.8(14)
C176 N56 Zn14_a . . 109.1(15)
C176 N56 Zn1N_b . . 122.5(17)
C176 N56 Zn4N_c . . 104.1(17)
C176 N56 Zn5N_d . . 129.4(15)
C180 N56 C176 . . 119.9(17)
C180 N56 Zn14_a . . 131.0(15)
C180 N56 Zn1N_b . . 117.6(16)
C180 N56 Zn4N_c . . 135.4(18)
C180 N56 Zn5N_d . . 110.4(14)
C171 N57 C175 . . 116.8(14)
C171 N57 Zn13_a . . 121.2(13)
C171 N57 Zn1M_b . . 122.0(14)
C175 N57 Zn13_a . . 121.9(12)
C175 N57 Zn1M_b . . 121.0(13)
C170 N58 C168 . . 114.5(13)
C170 N59 C169 . . 114.5(13)
C168 N60 C169 . . 114.7(12)
C181 N61 Zn14_a . 1_465 112.9(16)
C181 N61 Zn1N_b . 1_465 124.9(17)
C181 N61 Zn4N_c . 1_465 105.7(17)
C181 N61 Zn5N_d . 1_465 131.7(15)
C185 N61 C181 . . 117.9(17)
C185 N61 Zn14_a . 1_465 127.9(15)
C185 N61 Zn1N_b . 1_465 117.1(16)
C185 N61 Zn4N_c . 1_465 134.9(17)
C185 N61 Zn5N_d . 1_465 110.4(15)
C189 N62 C193 . . 120.9(18)
C189 N62 Zn15_a . . 128.0(15)
C189 N62 Zn1O_b . . 115.6(15)
C189 N62 Zn1T_c . . 111.1(16)
C189 N62 Zn1U_d . . 131.7(16)
C193 N62 Zn15_a . . 110.9(15)
C193 N62 Zn1O_b . . 123.5(15)
C193 N62 Zn1T_c . . 127.8(16)
C193 N62 Zn1U_d . . 106.0(18)
C194 N63 C198 . . 116.8(14)
C194 N63 Zn16_a . . 130.4(14)
C194 N63 Zn1P_b . . 122.7(12)
C198 N63 Zn16_a . . 112.8(13)
C198 N63 Zn1P_b . . 120.5(11)
C186 N64 C188 . . 115.4(13)
C188 N65 C187 . . 115.4(13)
C186 N66 C187 . . 116.5(13)
C199 N67 Zn16_a . . 124.4(14)
C199 N67 Zn1P_b . . 122.6(12)
C203 N67 C199 . . 117.4(14)
C203 N67 Zn16_a . . 118.1(13)
C203 N67 Zn1P_b . . 119.2(10)
C207 N68 Zn17_a . . 130.2(13)
C207 N68 Zn1Q_b . . 116.4(11)
C211 N68 C207 . . 117.5(15)
C211 N68 Zn17_a . . 112.2(12)
C211 N68 Zn1Q_b . . 126.1(11)
C212 N69 C216 . . 119.0(14)
C212 N69 Zn18_a . . 118.8(12)
C212 N69 Zn1R_b . . 121.8(11)
C216 N69 Zn18_a . . 121.8(14)
C216 N69 Zn1R_b . . 119.0(13)
C206 N70 C204 . . 115.5(13)
C205 N71 C206 . . 113.7(12)
C204 N72 C205 . . 115.1(13)
C217 N73 C221 . . 118.1(13)
C217 N73 Zn19 . . 120.4(10)
C221 N73 Zn19 . . 121.5(10)
C225 N74 C229 . . 117.0(12)
C225 N74 Zn18_a . . 120.4(12)
C225 N74 Zn1R_b . . 123.7(11)
C229 N74 Zn18_a . . 122.6(12)
C229 N74 Zn1R_b . . 119.3(10)
C230 N75 C234 . . 116.9(12)
C230 N75 Zn20_a . 1_455 118.1(10)
C230 N75 Zn2J_b . 1_455 122.7(13)
C234 N75 Zn20_a . 1_455 124.6(10)
C234 N75 Zn2J_b . 1_455 120.4(13)
C222 N76 C224 . . 115.5(12)
C224 N77 C223 . . 112.6(11)
C223 N78 C222 . . 115.3(12)
C235 N79 Zn20_a . . 122.4(11)
C235 N79 Zn2J_b . . 115.4(12)
C239 N79 C235 . . 118.6(14)
C239 N79 Zn20_a . . 118.9(11)
C239 N79 Zn2J_b . . 125.3(13)
C243 N80 Zn21_a . . 120.7(13)
C243 N80 Zn2K_b . . 125.3(13)
C247 N80 C243 . . 117.7(13)
C247 N80 Zn21_a . . 121.5(11)
C247 N80 Zn2K_b . . 116.8(11)
C248 N81 Zn22_a . . 116.8(12)
C248 N81 Zn2L_b . . 124.0(10)
C252 N81 C248 . . 118.8(13)
C252 N81 Zn22_a . . 123.7(13)
C252 N81 Zn2L_b . . 117.0(11)
C240 N82 C242 . . 115.3(13)
C241 N83 C242 . . 115.9(14)
C240 N84 C241 . . 114.0(12)
C253 N85 Zn22_a . . 111.7(13)
C253 N85 Zn2L_b . . 124.9(13)
C257 N85 C253 . . 117.6(17)
C257 N85 Zn22_a . . 130.1(13)
C257 N85 Zn2L_b . . 117.3(12)
C261 N86 Zn13_a . . 119.6(15)
C261 N86 Zn1M_b . . 120.8(15)
C265 N86 C261 . . 115.3(15)
C265 N86 Zn13_a . . 125.1(14)
C265 N86 Zn1M_b . . 123.9(14)
C266 N87 C270 . . 116.2(17)
C266 N87 Zn23_a . . 123.4(13)
C266 N87 Zn2M_b . . 113.5(17)
C270 N87 Zn23_a . . 120.4(13)
C270 N87 Zn2M_b . . 129.9(17)
C258 N88 C260 . . 114.7(14)
C260 N89 C259 . . 112.1(14)
C259 N90 C258 . . 114.3(14)
C271 N91 Zn23_a . . 117.4(12)
C271 N91 Zn2M_b . . 130.2(17)
C275 N91 C271 . . 118.2(16)
C275 N91 Zn23_a . . 124.4(12)
C275 N91 Zn2M_b . . 111.7(17)
C279 N92 C283 . . 118.7(17)
C279 N92 Zn24_a . 1_565 122.5(15)
C279 N92 Zn2N_b . 1_565 116.3(14)
C279 N92 Zn3N_c . 1_565 121.4(18)
C283 N92 Zn24_a . 1_565 117.5(13)
C283 N92 Zn2N_b . 1_565 124.3(12)
C283 N92 Zn3N_c . 1_565 111.7(14)
C284 N93 Zn15_a . . 111.3(13)
C284 N93 Zn1O_b . . 122.3(13)
C284 N93 Zn1T_c . . 124.7(13)
C284 N93 Zn1U_d . . 104(2)
C288 N93 C284 . . 121.0(16)
C288 N93 Zn15_a . . 127.2(15)
C288 N93 Zn1O_b . . 116.7(15)
C288 N93 Zn1T_c . . 113.9(15)
C288 N93 Zn1U_d . . 134(2)
C276 N94 C278 . . 113.2(14)
C278 N95 C277 . . 114.8(15)
C277 N96 C276 . . 115.6(14)
N3 Zn1_a I1_a . . 105.5(7)
N3 Zn1_a I2_a . . 107.5(8)
N7 Zn1_a N3 . . 102.1(9)
N7 Zn1_a I1_a . . 107.8(6)
N7 Zn1_a I2_a . . 102.9(7)
I2_a Zn1_a I1_a . . 128.3(8)
N3 Zn1A_b I1A_b . . 111.7(10)
N3 Zn1A_b I2A_b . . 106.2(8)
N7 Zn1A_b N3 . . 101.3(11)
N7 Zn1A_b I1A_b . . 103.7(8)
N7 Zn1A_b I2A_b . . 103.3(9)
I2A_b Zn1A_b I1A_b . . 127.2(10)
N3 Zn1B_c N7 . . 101.3(12)
N3 Zn1B_c I1B_c . . 96.6(10)
N3 Zn1B_c I2B_c . . 118.2(14)
N7 Zn1B_c I1B_c . . 106.4(9)
N7 Zn1B_c I2B_c . . 113.5(14)
I2B_c Zn1B_c I1B_c . . 118.4(18)
N13 Zn2_a N8 . . 103.5(12)
N13 Zn2_a I3_a . . 108.5(10)
N13 Zn2_a I4_a . . 112.9(10)
N8 Zn2_a I3_a . . 104.2(9)
N8 Zn2_a I4_a . . 105.5(10)
I4_a Zn2_a I3_a . . 120.5(11)
N13 Zn2A_b I3A_b . . 105.0(5)
N13 Zn2A_b I4A_b . . 110.3(5)
N8 Zn2A_b N13 . . 101.1(7)
N8 Zn2A_b I3A_b . . 106.8(5)
N8 Zn2A_b I4A_b . . 106.9(5)
I4A_b Zn2A_b I3A_b . . 124.3(5)
N9 Zn3_a N19 . . 105(2)
N9 Zn3_a I5_a . . 120(2)
N9 Zn3_a I6_a . . 102(2)
N19 Zn3_a I5_a . . 111(2)
N19 Zn3_a I6_a . . 93(2)
I5_a Zn3_a I6_a . . 121(2)
N9 Zn3A_b I5A_b . . 110.7(3)
N9 Zn3A_b I6A_b . . 108.2(4)
N19 Zn3A_b N9 . . 100.8(5)
N19 Zn3A_b I5A_b . . 105.0(3)
N19 Zn3A_b I6A_b . . 108.0(4)
I6A_b Zn3A_b I5A_b . . 122.07(10)
N20 Zn4_a I7_a . . 105.6(8)
N20 Zn4_a I8_a . . 104.5(8)
N25 Zn4_a N20 . . 103.5(7)
N25 Zn4_a I7_a . . 101.3(7)
N25 Zn4_a I8_a . . 109.1(7)
I8_a Zn4_a I7_a . . 130.1(6)
N20 Zn4A_b I7A_b . . 110.3(10)
N20 Zn4A_b I8A_b . . 104.8(11)
N25 Zn4A_b N20 . . 103.6(9)
N25 Zn4A_b I7A_b . . 111.7(10)
N25 Zn4A_b I8A_b . . 99.5(9)
I7A_b Zn4A_b I8A_b . . 124.7(9)
N15 Zn5 N27 1_645 . 102.3(5)
N15 Zn5 I9 1_645 . 106.4(3)
N15 Zn5 I10 1_645 . 112.1(3)
N27 Zn5 I9 . . 107.0(3)
N27 Zn5 I10 . . 108.0(3)
I10 Zn5 I9 . . 119.52(8)
N21 Zn6_a I11_a 1_746 . 115.8(13)
N21 Zn6_a I12_a 1_746 . 95.8(12)
N31 Zn6_a N21 . 1_746 101.0(14)
N31 Zn6_a I11_a . . 108.1(11)
N31 Zn6_a I12_a . . 104.9(11)
I11_a Zn6_a I12_a . . 127.7(16)
N21 Zn6A_b N31 1_746 . 103.1(13)
N21 Zn6A_b I11A_b 1_746 . 110.9(11)
N21 Zn6A_b I12A_b 1_746 . 104.9(10)
N31 Zn6A_b I11A_b . . 107.7(10)
N31 Zn6A_b I12A_b . . 103.5(9)
I11A_b Zn6A_b I12A_b . . 124.6(11)
N21 Zn6B_c I11B_c 1_746 . 107.7(6)
N21 Zn6B_c I12B_c 1_746 . 109.8(6)
N31 Zn6B_c N21 . 1_746 101.4(8)
N31 Zn6B_c I11B_c . . 108.5(6)
N31 Zn6B_c I12B_c . . 103.0(5)
I11B_c Zn6B_c I12B_c . . 124.0(5)
N37 Zn7_a N32 . . 102.6(10)
N37 Zn7_a I13_a . . 109.4(10)
N37 Zn7_a I14_a . . 105.5(12)
N32 Zn7_a I13_a . . 107.6(10)
N32 Zn7_a I14_a . . 106.2(12)
I14_a Zn7_a I13_a . . 123.6(11)
N37 Zn7A_b N32 . . 100.1(6)
N37 Zn7A_b I13A_b . . 107.7(5)
N37 Zn7A_b I14A_b . . 108.2(5)
N32 Zn7A_b I13A_b . . 108.4(6)
N32 Zn7A_b I14A_b . . 109.6(5)
I14A_b Zn7A_b I13A_b . . 120.9(3)
N37 Zn7B_c N32 . . 101.5(11)
N37 Zn7B_c I13B_c . . 104.4(15)
N37 Zn7B_c I14B_c . . 109.9(14)
N32 Zn7B_c I13B_c . . 101.1(16)
N32 Zn7B_c I14B_c . . 114.2(15)
I14B_c Zn7B_c I13B_c . . 123.2(19)
N38 Zn8_a N51 . . 101.3(11)
N38 Zn8_a I15_a . . 116.7(10)
N38 Zn8_a I16_a . . 96.9(9)
N51 Zn8_a I15_a . . 117.6(9)
N51 Zn8_a I16_a . . 96.7(8)
I15_a Zn8_a I16_a . . 123.3(7)
N38 Zn8A_b I15A_b . . 96.1(9)
N38 Zn8A_b I16A_b . . 117.4(10)
N51 Zn8A_b N38 . . 97.5(11)
N51 Zn8A_b I15A_b . . 103.2(9)
N51 Zn8A_b I16A_b . . 115.3(10)
I15A_b Zn8A_b I16A_b . . 123.0(8)
N38 Zn8B_c N51 . . 96.2(9)
N38 Zn8B_c I15B_c . . 123.5(7)
N38 Zn8B_c I16B_c . . 91.9(7)
N51 Zn8B_c I15B_c . . 121.8(7)
N51 Zn8B_c I16B_c . . 95.5(6)
I15B_c Zn8B_c I16B_c . . 120.6(3)
N38 Zn8C_d N51 . . 89.6(9)
N38 Zn8C_d I15C_d . . 125.6(7)
N38 Zn8C_d I16C_d . . 91.7(6)
N51 Zn8C_d I15C_d . . 123.4(7)
N51 Zn8C_d I16C_d . . 100.2(6)
I16C_d Zn8C_d I15C_d . . 118.6(4)
N33 Zn9_a N43 . . 104(3)
N33 Zn9_a I17_a . . 112(2)
N33 Zn9_a I18_a . . 106(2)
N43 Zn9_a I17_a . . 107(2)
N43 Zn9_a I18_a . . 104(2)
I18_a Zn9_a I17_a . . 122(3)
N33 Zn9A_b I17A_b . . 109.6(5)
N33 Zn9A_b I18A_b . . 107.2(7)
N43 Zn9A_b N33 . . 100.3(8)
N43 Zn9A_b I17A_b . . 104.9(7)
N43 Zn9A_b I18A_b . . 110.8(7)
I18A_b Zn9A_b I17A_b . . 122.0(6)
N49 Zn10_a N44 . 1_445 99.6(14)
N49 Zn10_a I19_a . . 99.7(13)
N49 Zn10_a I20_a . . 110.7(15)
N44 Zn10_a I19_a 1_445 . 103.0(12)
N44 Zn10_a I20_a 1_445 . 116.5(16)
I20_a Zn10_a I19_a . . 123.5(18)
N49 Zn1J_b N44 . 1_445 102.7(6)
N49 Zn1J_b I19A_b . . 109.9(5)
N49 Zn1J_b I20A_b . . 103.9(5)
N44 Zn1J_b I19A_b 1_445 . 105.3(4)
N44 Zn1J_b I20A_b 1_445 . 106.4(4)
I20A_b Zn1J_b I19A_b . . 126.3(2)
N14 Zn11_a N50 1_736 . 101.9(5)
N14 Zn11_a I21_a 1_736 . 104.3(4)
N14 Zn11_a I22_a 1_736 . 112.2(5)
N50 Zn11_a I21_a . . 106.9(5)
N50 Zn11_a I22_a . . 104.2(5)
I22_a Zn11_a I21_a . . 125.0(3)
N14 Zn1K_b N50 1_736 . 99.8(14)
N14 Zn1K_b I21A_b 1_736 . 103.3(12)
N14 Zn1K_b I22A_b 1_736 . 113.5(16)
N50 Zn1K_b I21A_b . . 97.4(15)
N50 Zn1K_b I22A_b . . 109.2(12)
I22A_b Zn1K_b I21A_b . . 128.9(16)
N14 Zn3K_c N50 1_736 . 101.2(15)
N14 Zn3K_c I21B_c 1_736 . 109.7(15)
N14 Zn3K_c I22B_c 1_736 . 101.7(13)
N50 Zn3K_c I21B_c . . 121.7(14)
N50 Zn3K_c I22B_c . . 100.2(11)
I22B_c Zn3K_c I21B_c . . 119.3(18)
N45 Zn12_a N55 . . 101.9(12)
N45 Zn12_a I23_a . . 97.7(9)
N45 Zn12_a I24_a . . 111.9(9)
N55 Zn12_a I23_a . . 104.3(10)
N55 Zn12_a I24_a . . 110.3(11)
I23_a Zn12_a I24_a . . 127.4(12)
N45 Zn1L_b N55 . . 100.3(6)
N45 Zn1L_b I23A_b . . 106.7(5)
N45 Zn1L_b I24A_b . . 111.5(4)
N55 Zn1L_b I23A_b . . 110.2(5)
N55 Zn1L_b I24A_b . . 106.6(5)
I24A_b Zn1L_b I23A_b . . 119.9(3)
N45 Zn3L_c I23B_c . . 89.5(12)
N45 Zn3L_c I24B_c . . 120.1(15)
N55 Zn3L_c N45 . . 106.6(14)
N55 Zn3L_c I23B_c . . 99.8(14)
N55 Zn3L_c I24B_c . . 115.4(14)
I23B_c Zn3L_c I24B_c . . 121.0(17)
N57 Zn13_a I25_a . . 107.5(10)
N57 Zn13_a I26_a . . 110.9(10)
N86 Zn13_a N57 . . 102.0(8)
N86 Zn13_a I25_a . . 104.6(10)
N86 Zn13_a I26_a . . 103.8(10)
I26_a Zn13_a I25_a . . 125.3(8)
N57 Zn1M_b I25A_b . . 99.8(10)
N57 Zn1M_b I26A_b . . 105.3(11)
N86 Zn1M_b N57 . . 102.0(9)
N86 Zn1M_b I25A_b . . 108.0(12)
N86 Zn1M_b I26A_b . . 107.7(12)
I25A_b Zn1M_b I26A_b . . 130.3(9)
N56 Zn14_a I27_a . . 113.9(8)
N56 Zn14_a I28_a . . 101.4(6)
N61 Zn14_a N56 1_645 . 101.2(9)
N61 Zn14_a I27_a 1_645 . 116.4(8)
N61 Zn14_a I28_a 1_645 . 99.1(8)
I28_a Zn14_a I27_a . . 121.7(6)
N56 Zn1N_b I27A_b . . 104.5(10)
N56 Zn1N_b I28A_b . . 109.8(9)
N61 Zn1N_b N56 1_645 . 106.9(10)
N61 Zn1N_b I27A_b 1_645 . 106.6(10)
N61 Zn1N_b I28A_b 1_645 . 108.8(11)
I28A_b Zn1N_b I27A_b . . 119.5(8)
N56 Zn4N_c I27B_c . . 119.2(19)
N56 Zn4N_c I28B_c . . 104.2(14)
N61 Zn4N_c N56 1_645 . 103.0(18)
N61 Zn4N_c I27B_c 1_645 . 116.7(16)
N61 Zn4N_c I28B_c 1_645 . 97.3(15)
I28B_c Zn4N_c I27B_c . . 113.5(19)
N56 Zn5N_d N61 . 1_645 102.6(9)
N56 Zn5N_d I27C_d . . 101.6(7)
N56 Zn5N_d I28C_d . . 112.0(8)
N61 Zn5N_d I27C_d 1_645 . 105.0(8)
N61 Zn5N_d I28C_d 1_645 . 112.2(8)
I28C_d Zn5N_d I27C_d . . 121.4(6)
N62 Zn15_a N93 . . 99.9(7)
N62 Zn15_a I29_a . . 114.7(7)
N62 Zn15_a I30_a . . 99.0(7)
N93 Zn15_a I29_a . . 117.5(7)
N93 Zn15_a I30_a . . 100.5(6)
I29_a Zn15_a I30_a . . 121.6(5)
N62 Zn1O_b I29A_b . . 111.8(9)
N62 Zn1O_b I30A_b . . 107.1(7)
N93 Zn1O_b N62 . . 101.3(8)
N93 Zn1O_b I29A_b . . 104.1(8)
N93 Zn1O_b I30A_b . . 111.7(8)
I29A_b Zn1O_b I30A_b . . 119.4(7)
N62 Zn1T_c I29B_c . . 104.4(10)
N62 Zn1T_c I30B_c . . 110.9(9)
N93 Zn1T_c N62 . . 101.7(9)
N93 Zn1T_c I29B_c . . 104.2(9)
N93 Zn1T_c I30B_c . . 108.3(9)
I29B_c Zn1T_c I30B_c . . 124.8(10)
N62 Zn1U_d N93 . . 100.7(11)
N62 Zn1U_d I29C_d . . 103(2)
N62 Zn1U_d I30C_d . . 114(2)
N93 Zn1U_d I29C_d . . 96.6(19)
N93 Zn1U_d I30C_d . . 124(2)
I29C_d Zn1U_d I30C_d . . 115(2)
N63 Zn16_a N67 . . 105.2(15)
N63 Zn16_a I31_a . . 106.5(13)
N63 Zn16_a I32_a . . 114.8(14)
N67 Zn16_a I31_a . . 101.1(11)
N67 Zn16_a I32_a . . 105.8(14)
I32_a Zn16_a I31_a . . 121.4(13)
N63 Zn1P_b I31A_b . . 109.1(5)
N63 Zn1P_b I32A_b . . 104.1(5)
N67 Zn1P_b N63 . . 99.2(6)
N67 Zn1P_b I31A_b . . 104.2(5)
N67 Zn1P_b I32A_b . . 109.0(5)
I31A_b Zn1P_b I32A_b . . 127.8(3)
N2 Zn17_a N68 1_655 . 104.9(11)
N2 Zn17_a I33_a 1_655 . 114.5(10)
N2 Zn17_a I34_a 1_655 . 99.7(10)
N68 Zn17_a I33_a . . 116.4(11)
N68 Zn17_a I34_a . . 98.4(9)
I33_a Zn17_a I34_a . . 120.1(10)
N2 Zn1Q_b N68 1_655 . 102.5(6)
N2 Zn1Q_b I33A_b 1_655 . 104.2(4)
N2 Zn1Q_b I34A_b 1_655 . 110.0(4)
N68 Zn1Q_b I33A_b . . 109.4(4)
N68 Zn1Q_b I34A_b . . 108.1(4)
I34A_b Zn1Q_b I33A_b . . 120.98(11)
N69 Zn18_a I35_a . . 109.0(12)
N69 Zn18_a I36_a . . 104.7(12)
N74 Zn18_a N69 . . 103.6(9)
N74 Zn18_a I35_a . . 108.3(12)
N74 Zn18_a I36_a . . 105.8(11)
I35_a Zn18_a I36_a . . 123.7(12)
N69 Zn1R_b I35A_b . . 103.4(8)
N69 Zn1R_b I36A_b . . 109.6(8)
N74 Zn1R_b N69 . . 103.7(7)
N74 Zn1R_b I35A_b . . 110.1(8)
N74 Zn1R_b I36A_b . . 103.3(7)
I35A_b Zn1R_b I36A_b . . 125.0(7)
N26 Zn19 N73 . . 102.9(5)
N26 Zn19 I37 . . 103.4(3)
N26 Zn19 I38 . . 108.5(3)
N73 Zn19 I37 . . 106.9(3)
N73 Zn19 I38 . . 104.5(3)
I38 Zn19 I37 . . 128.23(8)
N75 Zn20_a N79 1_655 . 98.2(7)
N75 Zn20_a I39_a 1_655 . 109.2(6)
N75 Zn20_a I40_a 1_655 . 106.0(5)
N79 Zn20_a I39_a . . 108.3(6)
N79 Zn20_a I40_a . . 109.1(6)
I39_a Zn20_a I40_a . . 123.1(5)
N75 Zn2J_b N79 1_655 . 106.7(14)
N75 Zn2J_b I39A_b 1_655 . 110.0(14)
N75 Zn2J_b I40A_b 1_655 . 110.1(11)
N79 Zn2J_b I39A_b . . 100.6(11)
N79 Zn2J_b I40A_b . . 110.8(14)
I40A_b Zn2J_b I39A_b . . 117.8(11)
N1 Zn21_a N80 1_645 . 104.0(11)
N1 Zn21_a I41_a 1_645 . 109.6(8)
N1 Zn21_a I42_a 1_645 . 103.6(9)
N80 Zn21_a I41_a . . 111.1(8)
N80 Zn21_a I42_a . . 101.6(7)
I42_a Zn21_a I41_a . . 124.8(9)
N1 Zn2K_b I41A_b 1_645 . 104.1(7)
N1 Zn2K_b I42A_b 1_645 . 112.8(9)
N80 Zn2K_b N1 . 1_645 99.0(10)
N80 Zn2K_b I41A_b . . 100.0(8)
N80 Zn2K_b I42A_b . . 110.8(7)
I42A_b Zn2K_b I41A_b . . 126.3(9)
N81 Zn22_a I43_a . . 100.2(9)
N81 Zn22_a I44_a . . 113.5(10)
N85 Zn22_a N81 . . 103.6(12)
N85 Zn22_a I43_a . . 97.8(10)
N85 Zn22_a I44_a . . 116.0(10)
I43_a Zn22_a I44_a . . 122.8(11)
N81 Zn2L_b N85 . . 99.1(6)
N81 Zn2L_b I43A_b . . 109.0(4)
N81 Zn2L_b I44A_b . . 107.9(4)
N85 Zn2L_b I43A_b . . 107.8(4)
N85 Zn2L_b I44A_b . . 110.6(4)
I44A_b Zn2L_b I43A_b . . 120.30(14)
N87 Zn23_a N91 . . 101.2(6)
N87 Zn23_a I45_a . . 104.2(4)
N87 Zn23_a I46_a . . 109.0(4)
N91 Zn23_a I45_a . . 110.8(4)
N91 Zn23_a I46_a . . 108.0(4)
I46_a Zn23_a I45_a . . 121.63(13)
N87 Zn2M_b N91 . . 103.4(19)
N87 Zn2M_b I45A_b . . 116.4(17)
N87 Zn2M_b I46A_b . . 98.7(19)
N91 Zn2M_b I45A_b . . 114.1(18)
N91 Zn2M_b I46A_b . . 98.3(14)
I45A_b Zn2M_b I46A_b . . 122.7(18)
N39 Zn24_a I47_a . . 118.3(9)
N39 Zn24_a I48_a . . 91.6(8)
N92 Zn24_a N39 1_545 . 102.0(10)
N92 Zn24_a I47_a 1_545 . 115.2(9)
N92 Zn24_a I48_a 1_545 . 95.4(9)
I47_a Zn24_a I48_a . . 128.9(8)
N39 Zn2N_b N92 . 1_545 96.6(7)
N39 Zn2N_b I47A_b . . 104.9(5)
N39 Zn2N_b I48A_b . . 110.5(5)
N92 Zn2N_b I47A_b 1_545 . 105.0(5)
N92 Zn2N_b I48A_b 1_545 . 108.3(6)
I48A_b Zn2N_b I47A_b . . 127.19(15)
N39 Zn3N_c I47B_c . . 134.4(14)
N39 Zn3N_c I48B_c . . 81.8(9)
N92 Zn3N_c N39 1_545 . 98.7(11)
N92 Zn3N_c I47B_c 1_545 . 118.3(11)
N92 Zn3N_c I48B_c 1_545 . 88.1(12)
I47B_c Zn3N_c I48B_c . . 122.3(13)
C290_a C289_a H289_a . . 108.4
C290_a C289_a C294_a . . 112.1(14)
C294_a C289_a H289_a . . 108.4
O1_a C289_a H289_a . . 108.4
O1_a C289_a C290_a . . 112.1(13)
O1_a C289_a C294_a . . 107.3(12)
C289_a C290_a H290_a . . 105.2
C289_a C290_a C298_a . . 112.5(14)
C291_a C290_a C289_a . . 111.9(13)
C291_a C290_a H290_a . . 105.2
C291_a C290_a C298_a . . 115.9(14)
C298_a C290_a H290_a . . 105.2
C290_a C291_a H29A_a . . 108.4
C290_a C291_a H29B_a . . 108.4
C290_a C291_a C292_a . . 115.7(16)
H29A_a C291_a H29B_a . . 107.4
C292_a C291_a H29A_a . . 108.4
C292_a C291_a H29B_a . . 108.4
C291_a C292_a H29C_a . . 109.2
C291_a C292_a H29D_a . . 109.2
H29C_a C292_a H29D_a . . 107.9
C293_a C292_a C291_a . . 112.1(16)
C293_a C292_a H29C_a . . 109.2
C293_a C292_a H29D_a . . 109.2
C292_a C293_a H293_a . . 106.3
C292_a C293_a C294_a . . 112.5(14)
C294_a C293_a H293_a . . 106.3
C300_a C293_a C292_a . . 110.7(17)
C300_a C293_a H293_a . . 106.3
C300_a C293_a C294_a . . 114.2(17)
C289_a C294_a H29E_a . . 108.8
C289_a C294_a H29F_a . . 108.8
C293_a C294_a C289_a . . 113.9(13)
C293_a C294_a H29E_a . . 108.8
C293_a C294_a H29F_a . . 108.8
H29E_a C294_a H29F_a . . 107.7
C295_a O1_a C289_a . . 117.4(13)
O1_a C295_a C296_a . . 110.9(17)
O2_a C295_a O1_a . . 127.8(17)
O2_a C295_a C296_a . . 121.3(18)
C295_a C296_a H29G_a . . 109.5
C295_a C296_a H29H_a . . 109.5
C295_a C296_a H29I_a . . 109.5
H29G_a C296_a H29H_a . . 109.5
H29G_a C296_a H29I_a . . 109.5
H29H_a C296_a H29I_a . . 109.5
H29J_a C297_a H29K_a . . 109.5
H29J_a C297_a H29L_a . . 109.5
H29K_a C297_a H29L_a . . 109.5
C298_a C297_a H29J_a . . 109.5
C298_a C297_a H29K_a . . 109.5
C298_a C297_a H29L_a . . 109.5
C290_a C298_a C297_a . . 111.9(14)
C290_a C298_a H298_a . . 106.6
C297_a C298_a H298_a . . 106.6
C299_a C298_a C290_a . . 112.8(13)
C299_a C298_a C297_a . . 111.7(13)
C299_a C298_a H298_a . . 106.6
C298_a C299_a H29M_a . . 109.5
C298_a C299_a H29N_a . . 109.5
C298_a C299_a H29O_a . . 109.5
H29M_a C299_a H29N_a . . 109.5
H29M_a C299_a H29O_a . . 109.5
H29N_a C299_a H29O_a . . 109.5
C293_a C300_a H30A_a . . 109.5
C293_a C300_a H30B_a . . 109.5
C293_a C300_a H30C_a . . 109.5
H30A_a C300_a H30B_a . . 109.5
H30A_a C300_a H30C_a . . 109.5
H30B_a C300_a H30C_a . . 109.5
C302_a C301_a H301_a . . 109.4
C302_a C301_a O3_a . . 103.2(19)
C306_a C301_a H301_a . . 109.4
C306_a C301_a C302_a . . 118(2)
C306_a C301_a O3_a . . 107.2(19)
O3_a C301_a H301_a . . 109.4
C301_a C302_a H302_a . . 105.8
C301_a C302_a C303_a . . 106(2)
C301_a C302_a C310_a . . 119(2)
C303_a C302_a H302_a . . 105.8
C310_a C302_a H302_a . . 105.8
C310_a C302_a C303_a . . 114(2)
C302_a C303_a H30D_a . . 109.8
C302_a C303_a H30E_a . . 109.8
H30D_a C303_a H30E_a . . 108.3
C304_a C303_a C302_a . . 109(2)
C304_a C303_a H30D_a . . 109.8
C304_a C303_a H30E_a . . 109.8
C303_a C304_a H30F_a . . 107.7
C303_a C304_a H30G_a . . 107.7
H30F_a C304_a H30G_a . . 107.1
C305_a C304_a C303_a . . 119(3)
C305_a C304_a H30F_a . . 107.7
C305_a C304_a H30G_a . . 107.7
C304_a C305_a H305_a . . 108.4
C304_a C305_a C306_a . . 111(2)
C304_a C305_a C312_a . . 114(2)
C306_a C305_a H305_a . . 108.4
C306_a C305_a C312_a . . 106(2)
C312_a C305_a H305_a . . 108.4
C301_a C306_a C305_a . . 103(2)
C301_a C306_a H30H_a . . 111.2
C301_a C306_a H30I_a . . 111.2
C305_a C306_a H30H_a . . 111.2
C305_a C306_a H30I_a . . 111.2
H30H_a C306_a H30I_a . . 109.1
C307_a O3_a C301_a . . 115(2)
O3_a C307_a C308_a . . 109(3)
O4_a C307_a O3_a . . 131(3)
O4_a C307_a C308_a . . 120(3)
C307_a C308_a H30J_a . . 109.5
C307_a C308_a H30K_a . . 109.5
C307_a C308_a H30L_a . . 109.5
H30J_a C308_a H30K_a . . 109.5
H30J_a C308_a H30L_a . . 109.5
H30K_a C308_a H30L_a . . 109.5
H30M_a C309_a H30N_a . . 109.5
H30M_a C309_a H30O_a . . 109.5
H30N_a C309_a H30O_a . . 109.5
C310_a C309_a H30M_a . . 109.5
C310_a C309_a H30N_a . . 109.5
C310_a C309_a H30O_a . . 109.5
C302_a C310_a H310_a . . 105.6
C302_a C310_a C311_a . . 114(2)
C309_a C310_a C302_a . . 111(2)
C309_a C310_a H310_a . . 105.6
C309_a C310_a C311_a . . 115(2)
C311_a C310_a H310_a . . 105.6
C310_a C311_a H31A_a . . 109.5
C310_a C311_a H31B_a . . 109.5
C310_a C311_a H31C_a . . 109.5
H31A_a C311_a H31B_a . . 109.5
H31A_a C311_a H31C_a . . 109.5
H31B_a C311_a H31C_a . . 109.5
C305_a C312_a H31D_a . . 109.5
C305_a C312_a H31E_a . . 109.5
C305_a C312_a H31F_a . . 109.5
H31D_a C312_a H31E_a . . 109.5
H31D_a C312_a H31F_a . . 109.5
H31E_a C312_a H31F_a . . 109.5
C314_a C313_a H313_a . . 108.8
C314_a C313_a C318_a . . 111.8(17)
C318_a C313_a H313_a . . 108.8
O5_a C313_a H313_a . . 108.8
O5_a C313_a C314_a . . 105.9(15)
O5_a C313_a C318_a . . 112.5(14)
C313_a C314_a H314_a . . 106.3
C313_a C314_a C315_a . . 109.4(17)
C313_a C314_a C322_a . . 113.4(19)
C315_a C314_a H314_a . . 106.3
C315_a C314_a C322_a . . 114.5(18)
C322_a C314_a H314_a . . 106.3
C314_a C315_a H31G_a . . 108.5
C314_a C315_a H31H_a . . 108.5
H31G_a C315_a H31H_a . . 107.5
C316_a C315_a C314_a . . 115.1(19)
C316_a C315_a H31G_a . . 108.5
C316_a C315_a H31H_a . . 108.5
C315_a C316_a H31I_a . . 109.5
C315_a C316_a H31J_a . . 109.5
C315_a C316_a C317_a . . 110.9(18)
H31I_a C316_a H31J_a . . 108.1
C317_a C316_a H31I_a . . 109.5
C317_a C316_a H31J_a . . 109.5
C316_a C317_a H317_a . . 105.6
C316_a C317_a C324_a . . 115(2)
C318_a C317_a C316_a . . 112.8(19)
C318_a C317_a H317_a . . 105.6
C318_a C317_a C324_a . . 110.9(18)
C324_a C317_a H317_a . . 105.6
C313_a C318_a H31K_a . . 109.0
C313_a C318_a H31L_a . . 109.0
C317_a C318_a C313_a . . 113.0(16)
C317_a C318_a H31K_a . . 109.0
C317_a C318_a H31L_a . . 109.0
H31K_a C318_a H31L_a . . 107.8
C319_a O5_a C313_a . . 118.6(12)
O5_a C319_a C320_a . . 111.0(13)
O6_a C319_a O5_a . . 123.1(15)
O6_a C319_a C320_a . . 125.7(15)
C319_a C320_a H32A_a . . 109.5
C319_a C320_a H32B_a . . 109.5
C319_a C320_a H32C_a . . 109.5
H32A_a C320_a H32B_a . . 109.5
H32A_a C320_a H32C_a . . 109.5
H32B_a C320_a H32C_a . . 109.5
H32D_a C321_a H32E_a . . 109.5
H32D_a C321_a H32F_a . . 109.5
H32E_a C321_a H32F_a . . 109.5
C322_a C321_a H32D_a . . 109.5
C322_a C321_a H32E_a . . 109.5
C322_a C321_a H32F_a . . 109.5
C314_a C322_a H322_a . . 105.5
C321_a C322_a C314_a . . 116(2)
C321_a C322_a H322_a . . 105.5
C321_a C322_a C323_a . . 109(2)
C323_a C322_a C314_a . . 114.3(18)
C323_a C322_a H322_a . . 105.5
C322_a C323_a H32G_a . . 109.5
C322_a C323_a H32H_a . . 109.5
C322_a C323_a H32I_a . . 109.5
H32G_a C323_a H32H_a . . 109.5
H32G_a C323_a H32I_a . . 109.5
H32H_a C323_a H32I_a . . 109.5
C317_a C324_a H32J_a . . 109.5
C317_a C324_a H32K_a . . 109.5
C317_a C324_a H32L_a . . 109.5
H32J_a C324_a H32K_a . . 109.5
H32J_a C324_a H32L_a . . 109.5
H32K_a C324_a H32L_a . . 109.5
C326_a C325_a H325_a . . 109.1
C326_a C325_a C330_a . . 113.4(15)
C330_a C325_a H325_a . . 109.1
O7_a C325_a H325_a . . 109.1
O7_a C325_a C326_a . . 107.6(14)
O7_a C325_a C330_a . . 108.6(12)
C325_a C326_a H326_a . . 106.3
C325_a C326_a C327_a . . 110.6(14)
C325_a C326_a C334_a . . 113.1(15)
C327_a C326_a H326_a . . 106.3
C327_a C326_a C334_a . . 113.7(13)
C334_a C326_a H326_a . . 106.3
C326_a C327_a H32M_a . . 109.9
C326_a C327_a H32N_a . . 109.9
C326_a C327_a C328_a . . 109.1(14)
H32M_a C327_a H32N_a . . 108.3
C328_a C327_a H32M_a . . 109.9
C328_a C327_a H32N_a . . 109.9
C327_a C328_a H32O_a . . 108.9
C327_a C328_a H32P_a . . 108.9
H32O_a C328_a H32P_a . . 107.7
C329_a C328_a C327_a . . 113.3(18)
C329_a C328_a H32O_a . . 108.9
C329_a C328_a H32P_a . . 108.9
C328_a C329_a H329_a . . 107.4
C328_a C329_a C330_a . . 112.2(18)
C328_a C329_a C336_a . . 111(2)
C330_a C329_a H329_a . . 107.4
C330_a C329_a C336_a . . 111.2(17)
C336_a C329_a H329_a . . 107.4
C325_a C330_a H33A_a . . 109.1
C325_a C330_a H33B_a . . 109.1
C329_a C330_a C325_a . . 112.3(13)
C329_a C330_a H33A_a . . 109.1
C329_a C330_a H33B_a . . 109.1
H33A_a C330_a H33B_a . . 107.9
C331_a O7_a C325_a . . 118.0(16)
O7_a C331_a C332_a . . 109(2)
O8_a C331_a O7_a . . 122(2)
O8_a C331_a C332_a . . 129(2)
C331_a C332_a H33C_a . . 109.5
C331_a C332_a H33D_a . . 109.5
C331_a C332_a H33E_a . . 109.5
H33C_a C332_a H33D_a . . 109.5
H33C_a C332_a H33E_a . . 109.5
H33D_a C332_a H33E_a . . 109.5
H33F_a C333_a H33G_a . . 109.5
H33F_a C333_a H33H_a . . 109.5
H33G_a C333_a H33H_a . . 109.5
C334_a C333_a H33F_a . . 109.5
C334_a C333_a H33G_a . . 109.5
C334_a C333_a H33H_a . . 109.5
C326_a C334_a C333_a . . 114.7(19)
C326_a C334_a H334_a . . 105.9
C333_a C334_a H334_a . . 105.9
C335_a C334_a C326_a . . 112.2(17)
C335_a C334_a C333_a . . 111.5(19)
C335_a C334_a H334_a . . 105.9
C334_a C335_a H33I_a . . 109.5
C334_a C335_a H33J_a . . 109.5
C334_a C335_a H33K_a . . 109.5
H33I_a C335_a H33J_a . . 109.5
H33I_a C335_a H33K_a . . 109.5
H33J_a C335_a H33K_a . . 109.5
C329_a C336_a H33L_a . . 109.5
C329_a C336_a H33M_a . . 109.5
C329_a C336_a H33N_a . . 109.5
H33L_a C336_a H33M_a . . 109.5
H33L_a C336_a H33N_a . . 109.5
H33M_a C336_a H33N_a . . 109.5
C338_a C337_a H337_a . . 109.9
C342_a C337_a H337_a . . 109.9
C342_a C337_a C338_a . . 109.4(17)
O9_a C337_a H337_a . . 109.9
O9_a C337_a C338_a . . 106.5(14)
O9_a C337_a C342_a . . 111.1(15)
C337_a C338_a H338_a . . 108.1
C337_a C338_a C346_a . . 109.8(17)
C339_a C338_a C337_a . . 108.1(16)
C339_a C338_a H338_a . . 108.1
C339_a C338_a C346_a . . 114(2)
C346_a C338_a H338_a . . 108.1
C338_a C339_a H33O_a . . 109.4
C338_a C339_a H33P_a . . 109.4
C338_a C339_a C340_a . . 111.4(19)
H33O_a C339_a H33P_a . . 108.0
C340_a C339_a H33O_a . . 109.4
C340_a C339_a H33P_a . . 109.4
C339_a C340_a H34A_a . . 109.3
C339_a C340_a H34B_a . . 109.3
C339_a C340_a C341_a . . 111.6(19)
H34A_a C340_a H34B_a . . 108.0
C341_a C340_a H34A_a . . 109.3
C341_a C340_a H34B_a . . 109.3
C340_a C341_a H341_a . . 108.4
C342_a C341_a C340_a . . 108.7(16)
C342_a C341_a H341_a . . 108.4
C342_a C341_a C348_a . . 111.7(19)
C348_a C341_a C340_a . . 111(2)
C348_a C341_a H341_a . . 108.4
C337_a C342_a H34C_a . . 108.4
C337_a C342_a H34D_a . . 108.4
C341_a C342_a C337_a . . 115.6(17)
C341_a C342_a H34C_a . . 108.4
C341_a C342_a H34D_a . . 108.4
H34C_a C342_a H34D_a . . 107.4
C343_a O9_a C337_a . . 119.7(14)
O9_a C343_a C344_a . . 111.8(19)
O10_a C343_a O9_a . . 123(2)
O10_a C343_a C344_a . . 125(2)
C343_a C344_a H34E_a . . 109.5
C343_a C344_a H34F_a . . 109.5
C343_a C344_a H34G_a . . 109.5
H34E_a C344_a H34F_a . . 109.5
H34E_a C344_a H34G_a . . 109.5
H34F_a C344_a H34G_a . . 109.5
H34H_a C345_a H34I_a . . 109.5
H34H_a C345_a H34J_a . . 109.5
H34I_a C345_a H34J_a . . 109.5
C346_a C345_a H34H_a . . 109.5
C346_a C345_a H34I_a . . 109.5
C346_a C345_a H34J_a . . 109.5
C338_a C346_a H346_a . . 108.8
C345_a C346_a C338_a . . 107(2)
C345_a C346_a H346_a . . 108.8
C347_a C346_a C338_a . . 115(2)
C347_a C346_a C345_a . . 107(2)
C347_a C346_a H346_a . . 108.8
C346_a C347_a H34K_a . . 109.5
C346_a C347_a H34L_a . . 109.5
C346_a C347_a H34M_a . . 109.5
H34K_a C347_a H34L_a . . 109.5
H34K_a C347_a H34M_a . . 109.5
H34L_a C347_a H34M_a . . 109.5
C341_a C348_a H34N_a . . 109.5
C341_a C348_a H34O_a . . 109.5
C341_a C348_a H34P_a . . 109.5
H34N_a C348_a H34O_a . . 109.5
H34N_a C348_a H34P_a . . 109.5
H34O_a C348_a H34P_a . . 109.5
C350_a C349_a H349_a . . 108.2
C354_a C349_a H349_a . . 108.2
C354_a C349_a C350_a . . 116.6(19)
O11_a C349_a H349_a . . 108.2
O11_a C349_a C350_a . . 107.1(16)
O11_a C349_a C354_a . . 108.4(17)
C349_a C350_a H350_a . . 107.0
C349_a C350_a C351_a . . 103.2(16)
C349_a C350_a C358_a . . 116(2)
C351_a C350_a H350_a . . 107.0
C358_a C350_a H350_a . . 107.0
C358_a C350_a C351_a . . 116(2)
C350_a C351_a H35A_a . . 109.4
C350_a C351_a H35B_a . . 109.4
H35A_a C351_a H35B_a . . 108.0
C352_a C351_a C350_a . . 111(2)
C352_a C351_a H35A_a . . 109.4
C352_a C351_a H35B_a . . 109.4
C351_a C352_a H35C_a . . 108.8
C351_a C352_a H35D_a . . 108.8
H35C_a C352_a H35D_a . . 107.7
C353_a C352_a C351_a . . 114(2)
C353_a C352_a H35C_a . . 108.8
C353_a C352_a H35D_a . . 108.8
C352_a C353_a H353_a . . 108.5
C352_a C353_a C354_a . . 110.3(19)
C352_a C353_a C360_a . . 116(2)
C354_a C353_a H353_a . . 108.5
C354_a C353_a C360_a . . 105(2)
C360_a C353_a H353_a . . 108.5
C349_a C354_a C353_a . . 108.6(18)
C349_a C354_a H35E_a . . 110.0
C349_a C354_a H35F_a . . 110.0
C353_a C354_a H35E_a . . 110.0
C353_a C354_a H35F_a . . 110.0
H35E_a C354_a H35F_a . . 108.3
C355_a O11_a C349_a . . 120.0(13)
O11_a C355_a C356_a . . 113.6(15)
O12_a C355_a O11_a . . 122.4(16)
O12_a C355_a C356_a . . 124.0(17)
C355_a C356_a H35G_a . . 109.5
C355_a C356_a H35H_a . . 109.5
C355_a C356_a H35I_a . . 109.5
H35G_a C356_a H35H_a . . 109.5
H35G_a C356_a H35I_a . . 109.5
H35H_a C356_a H35I_a . . 109.5
H35J_a C357_a H35K_a . . 109.5
H35J_a C357_a H35L_a . . 109.5
H35K_a C357_a H35L_a . . 109.5
C358_a C357_a H35J_a . . 109.5
C358_a C357_a H35K_a . . 109.5
C358_a C357_a H35L_a . . 109.5
C350_a C358_a C357_a . . 112(3)
C350_a C358_a H358_a . . 105.5
C350_a C358_a C359_a . . 116(2)
C357_a C358_a H358_a . . 105.5
C357_a C358_a C359_a . . 111(2)
C359_a C358_a H358_a . . 105.5
C358_a C359_a H35M_a . . 109.5
C358_a C359_a H35N_a . . 109.5
C358_a C359_a H35O_a . . 109.5
H35M_a C359_a H35N_a . . 109.5
H35M_a C359_a H35O_a . . 109.5
H35N_a C359_a H35O_a . . 109.5
C353_a C360_a H36A_a . . 109.5
C353_a C360_a H36B_a . . 109.5
C353_a C360_a H36C_a . . 109.5
H36A_a C360_a H36B_a . . 109.5
H36A_a C360_a H36C_a . . 109.5
H36B_a C360_a H36C_a . . 109.5
C362_a C361_a H361_a . . 110.8
C362_a C361_a C366_a . . 112.2(14)
C366_a C361_a H361_a . . 110.8
O13_a C361_a H361_a . . 110.8
O13_a C361_a C362_a . . 107.4(14)
O13_a C361_a C366_a . . 104.7(13)
C361_a C362_a H362_a . . 107.4
C361_a C362_a C363_a . . 105.4(14)
C361_a C362_a C370_a . . 115.3(15)
C363_a C362_a H362_a . . 107.4
C370_a C362_a H362_a . . 107.4
C370_a C362_a C363_a . . 113.4(15)
C362_a C363_a H36D_a . . 108.9
C362_a C363_a H36E_a . . 108.9
C362_a C363_a C364_a . . 113.2(14)
H36D_a C363_a H36E_a . . 107.8
C364_a C363_a H36D_a . . 108.9
C364_a C363_a H36E_a . . 108.9
C363_a C364_a H36F_a . . 109.3
C363_a C364_a H36G_a . . 109.3
H36F_a C364_a H36G_a . . 107.9
C365_a C364_a C363_a . . 111.8(15)
C365_a C364_a H36F_a . . 109.3
C365_a C364_a H36G_a . . 109.3
C364_a C365_a H365_a . . 108.0
C364_a C365_a C366_a . . 108.5(16)
C366_a C365_a H365_a . . 108.0
C372_a C365_a C364_a . . 112.0(17)
C372_a C365_a H365_a . . 108.0
C372_a C365_a C366_a . . 112.4(16)
C361_a C366_a C365_a . . 113.7(14)
C361_a C366_a H36H_a . . 108.8
C361_a C366_a H36I_a . . 108.8
C365_a C366_a H36H_a . . 108.8
C365_a C366_a H36I_a . . 108.8
H36H_a C366_a H36I_a . . 107.7
C367_a O13_a C361_a . . 116.8(12)
O13_a C367_a C368_a . . 109.2(14)
O14_a C367_a O13_a . . 124.7(15)
O14_a C367_a C368_a . . 126.0(16)
C367_a C368_a H36J_a . . 109.5
C367_a C368_a H36K_a . . 109.5
C367_a C368_a H36L_a . . 109.5
H36J_a C368_a H36K_a . . 109.5
H36J_a C368_a H36L_a . . 109.5
H36K_a C368_a H36L_a . . 109.5
H36M_a C369_a H36N_a . . 109.5
H36M_a C369_a H36O_a . . 109.5
H36N_a C369_a H36O_a . . 109.5
C370_a C369_a H36M_a . . 109.5
C370_a C369_a H36N_a . . 109.5
C370_a C369_a H36O_a . . 109.5
C362_a C370_a H370_a . . 106.9
C369_a C370_a C362_a . . 112.0(16)
C369_a C370_a H370_a . . 106.9
C369_a C370_a C371_a . . 110.7(17)
C371_a C370_a C362_a . . 113.0(16)
C371_a C370_a H370_a . . 106.9
C370_a C371_a H37A_a . . 109.5
C370_a C371_a H37B_a . . 109.5
C370_a C371_a H37C_a . . 109.5
H37A_a C371_a H37B_a . . 109.5
H37A_a C371_a H37C_a . . 109.5
H37B_a C371_a H37C_a . . 109.5
C365_a C372_a H37D_a . . 109.5
C365_a C372_a H37E_a . . 109.5
C365_a C372_a H37F_a . . 109.5
H37D_a C372_a H37E_a . . 109.5
H37D_a C372_a H37F_a . . 109.5
H37E_a C372_a H37F_a . . 109.5
C374_a C373_a H373_a . . 109.5
C378_a C373_a H373_a . . 109.5
C378_a C373_a C374_a . . 110.3(16)
C378_a C373_a O15_a . . 107.7(15)
O15_a C373_a H373_a . . 109.5
O15_a C373_a C374_a . . 110.4(14)
C373_a C374_a H374_a . . 107.1
C373_a C374_a C382_a . . 112.6(15)
C375_a C374_a C373_a . . 107.4(16)
C375_a C374_a H374_a . . 107.1
C375_a C374_a C382_a . . 115.1(19)
C382_a C374_a H374_a . . 107.1
C374_a C375_a H37G_a . . 108.6
C374_a C375_a H37H_a . . 108.6
H37G_a C375_a H37H_a . . 107.6
C376_a C375_a C374_a . . 114.4(18)
C376_a C375_a H37G_a . . 108.6
C376_a C375_a H37H_a . . 108.6
C375_a C376_a H37I_a . . 109.2
C375_a C376_a H37J_a . . 109.2
C375_a C376_a C377_a . . 112(2)
H37I_a C376_a H37J_a . . 107.9
C377_a C376_a H37I_a . . 109.2
C377_a C376_a H37J_a . . 109.2
C376_a C377_a H377_a . . 105.7
C376_a C377_a C378_a . . 110.0(18)
C376_a C377_a C384_a . . 118(3)
C378_a C377_a H377_a . . 105.7
C378_a C377_a C384_a . . 110(2)
C384_a C377_a H377_a . . 105.7
C373_a C378_a C377_a . . 111.4(18)
C373_a C378_a H37K_a . . 109.4
C373_a C378_a H37L_a . . 109.4
C377_a C378_a H37K_a . . 109.4
C377_a C378_a H37L_a . . 109.4
H37K_a C378_a H37L_a . . 108.0
C379_a O15_a C373_a . . 117.4(12)
O15_a C379_a C380_a . . 109.5(14)
O16_a C379_a O15_a . . 126.0(19)
O16_a C379_a C380_a . . 124.4(19)
C379_a C380_a H38A_a . . 109.5
C379_a C380_a H38B_a . . 109.5
C379_a C380_a H38C_a . . 109.5
H38A_a C380_a H38B_a . . 109.5
H38A_a C380_a H38C_a . . 109.5
H38B_a C380_a H38C_a . . 109.5
H38D_a C381_a H38E_a . . 109.5
H38D_a C381_a H38F_a . . 109.5
H38E_a C381_a H38F_a . . 109.5
C382_a C381_a H38D_a . . 109.5
C382_a C381_a H38E_a . . 109.5
C382_a C381_a H38F_a . . 109.5
C374_a C382_a H382_a . . 111.0
C381_a C382_a C374_a . . 108(2)
C381_a C382_a H382_a . . 111.0
C383_a C382_a C374_a . . 113(3)
C383_a C382_a C381_a . . 103(3)
C383_a C382_a H382_a . . 111.0
C382_a C383_a H38G_a . . 109.5
C382_a C383_a H38H_a . . 109.5
C382_a C383_a H38I_a . . 109.5
H38G_a C383_a H38H_a . . 109.5
H38G_a C383_a H38I_a . . 109.5
H38H_a C383_a H38I_a . . 109.5
C377_a C384_a H38J_a . . 109.5
C377_a C384_a H38K_a . . 109.5
C377_a C384_a H38L_a . . 109.5
H38J_a C384_a H38K_a . . 109.5
H38J_a C384_a H38L_a . . 109.5
H38K_a C384_a H38L_a . . 109.5
C386_a C385_a H385_a . . 108.2
C386_a C385_a C390_a . . 114(2)
C386_a C385_a O17_a . . 110(2)
C390_a C385_a H385_a . . 108.2
O17_a C385_a H385_a . . 108.2
O17_a C385_a C390_a . . 107(2)
C385_a C386_a H386_a . . 105.3
C385_a C386_a C387_a . . 110(2)
C385_a C386_a C394_a . . 116(2)
C387_a C386_a H386_a . . 105.3
C394_a C386_a H386_a . . 105.3
C394_a C386_a C387_a . . 113(2)
C386_a C387_a H38M_a . . 109.2
C386_a C387_a H38N_a . . 109.2
H38M_a C387_a H38N_a . . 107.9
C388_a C387_a C386_a . . 112(2)
C388_a C387_a H38M_a . . 109.2
C388_a C387_a H38N_a . . 109.2
C387_a C388_a H38O_a . . 108.8
C387_a C388_a H38P_a . . 108.8
H38O_a C388_a H38P_a . . 107.7
C389_a C388_a C387_a . . 114(3)
C389_a C388_a H38O_a . . 108.8
C389_a C388_a H38P_a . . 108.8
C388_a C389_a H389_a . . 105.6
C388_a C389_a C390_a . . 114(3)
C388_a C389_a C396_a . . 111(3)
C390_a C389_a H389_a . . 105.6
C396_a C389_a H389_a . . 105.6
C396_a C389_a C390_a . . 114(3)
C385_a C390_a H39A_a . . 108.6
C385_a C390_a H39B_a . . 108.6
C389_a C390_a C385_a . . 115(3)
C389_a C390_a H39A_a . . 108.6
C389_a C390_a H39B_a . . 108.6
H39A_a C390_a H39B_a . . 107.6
C391_a O17_a C385_a . . 119.0(19)
O17_a C391_a C392_a . . 114(2)
O18_a C391_a O17_a . . 124(2)
O18_a C391_a C392_a . . 122(2)
C391_a C392_a H39C_a . . 109.5
C391_a C392_a H39D_a . . 109.5
C391_a C392_a H39E_a . . 109.5
H39C_a C392_a H39D_a . . 109.5
H39C_a C392_a H39E_a . . 109.5
H39D_a C392_a H39E_a . . 109.5
H39F_a C393_a H39G_a . . 109.5
H39F_a C393_a H39H_a . . 109.5
H39G_a C393_a H39H_a . . 109.5
C394_a C393_a H39F_a . . 109.5
C394_a C393_a H39G_a . . 109.5
C394_a C393_a H39H_a . . 109.5
C386_a C394_a C393_a . . 119(3)
C386_a C394_a H394_a . . 103.4
C393_a C394_a H394_a . . 103.4
C395_a C394_a C386_a . . 119(3)
C395_a C394_a C393_a . . 107(2)
C395_a C394_a H394_a . . 103.4
C394_a C395_a H39I_a . . 109.5
C394_a C395_a H39J_a . . 109.5
C394_a C395_a H39K_a . . 109.5
H39I_a C395_a H39J_a . . 109.5
H39I_a C395_a H39K_a . . 109.5
H39J_a C395_a H39K_a . . 109.5
C389_a C396_a H39L_a . . 109.5
C389_a C396_a H39M_a . . 109.5
C389_a C396_a H39N_a . . 109.5
H39L_a C396_a H39M_a . . 109.5
H39L_a C396_a H39N_a . . 109.5
H39M_a C396_a H39N_a . . 109.5
C398_a C397_a H397_a . . 109.5
C398_a C397_a C402_a . . 115.0(17)
C398_a C397_a O19_a . . 111.2(17)
C402_a C397_a H397_a . . 109.5
C402_a C397_a O19_a . . 101.9(15)
O19_a C397_a H397_a . . 109.5
C397_a C398_a H398_a . . 105.5
C397_a C398_a C399_a . . 108.3(16)
C397_a C398_a C406_a . . 117.4(17)
C399_a C398_a H398_a . . 105.5
C399_a C398_a C406_a . . 113.6(17)
C406_a C398_a H398_a . . 105.5
C398_a C399_a H39O_a . . 109.1
C398_a C399_a H39P_a . . 109.1
H39O_a C399_a H39P_a . . 107.8
C400_a C399_a C398_a . . 112.6(16)
C400_a C399_a H39O_a . . 109.1
C400_a C399_a H39P_a . . 109.1
C399_a C400_a H40A_a . . 109.0
C399_a C400_a H40B_a . . 109.0
H40A_a C400_a H40B_a . . 107.8
C401_a C400_a C399_a . . 113.0(18)
C401_a C400_a H40A_a . . 109.0
C401_a C400_a H40B_a . . 109.0
C400_a C401_a H401_a . . 106.6
C400_a C401_a C402_a . . 111.3(17)
C400_a C401_a C408_a . . 116(2)
C402_a C401_a H401_a . . 106.6
C408_a C401_a H401_a . . 106.6
C408_a C401_a C402_a . . 109.1(18)
C397_a C402_a C401_a . . 108.0(16)
C397_a C402_a H40C_a . . 110.1
C397_a C402_a H40D_a . . 110.1
C401_a C402_a H40C_a . . 110.1
C401_a C402_a H40D_a . . 110.1
H40C_a C402_a H40D_a . . 108.4
C403_a O19_a C397_a . . 117.1(15)
O19_a C403_a C404_a . . 110.1(18)
O20_a C403_a O19_a . . 126(2)
O20_a C403_a C404_a . . 124(2)
C403_a C404_a H40E_a . . 109.5
C403_a C404_a H40F_a . . 109.5
C403_a C404_a H40G_a . . 109.5
H40E_a C404_a H40F_a . . 109.5
H40E_a C404_a H40G_a . . 109.5
H40F_a C404_a H40G_a . . 109.5
H40H_a C405_a H40I_a . . 109.5
H40H_a C405_a H40J_a . . 109.5
H40I_a C405_a H40J_a . . 109.5
C406_a C405_a H40H_a . . 109.5
C406_a C405_a H40I_a . . 109.5
C406_a C405_a H40J_a . . 109.5
C398_a C406_a H406_a . . 107.3
C405_a C406_a C398_a . . 116(2)
C405_a C406_a H406_a . . 107.3
C405_a C406_a C407_a . . 109(2)
C407_a C406_a C398_a . . 109.9(18)
C407_a C406_a H406_a . . 107.3
C406_a C407_a H40K_a . . 109.5
C406_a C407_a H40L_a . . 109.5
C406_a C407_a H40M_a . . 109.5
H40K_a C407_a H40L_a . . 109.5
H40K_a C407_a H40M_a . . 109.5
H40L_a C407_a H40M_a . . 109.5
C401_a C408_a H40N_a . . 109.5
C401_a C408_a H40O_a . . 109.5
C401_a C408_a H40P_a . . 109.5
H40N_a C408_a H40O_a . . 109.5
H40N_a C408_a H40P_a . . 109.5
H40O_a C408_a H40P_a . . 109.5
C410_a C409_a H409_a . . 109.6
C414_a C409_a H409_a . . 109.6
C414_a C409_a C410_a . . 115(2)
O21_a C409_a H409_a . . 109.6
O21_a C409_a C410_a . . 104(2)
O21_a C409_a C414_a . . 108.8(18)
C409_a C410_a H410_a . . 108.3
C409_a C410_a C411_a . . 102(2)
C411_a C410_a H410_a . . 108.3
C418_a C410_a C409_a . . 115(3)
C418_a C410_a H410_a . . 108.3
C418_a C410_a C411_a . . 115(3)
C410_a C411_a H41A_a . . 108.9
C410_a C411_a H41B_a . . 108.9
H41A_a C411_a H41B_a . . 107.7
C412_a C411_a C410_a . . 114(2)
C412_a C411_a H41A_a . . 108.9
C412_a C411_a H41B_a . . 108.9
C411_a C412_a H41C_a . . 109.1
C411_a C412_a H41D_a . . 109.1
C411_a C412_a C413_a . . 112(3)
H41C_a C412_a H41D_a . . 107.8
C413_a C412_a H41C_a . . 109.1
C413_a C412_a H41D_a . . 109.1
C412_a C413_a H413_a . . 107.8
C412_a C413_a C414_a . . 110(2)
C414_a C413_a H413_a . . 107.8
C420_a C413_a C412_a . . 113(3)
C420_a C413_a H413_a . . 107.8
C420_a C413_a C414_a . . 111(2)
C409_a C414_a C413_a . . 111.3(19)
C409_a C414_a H41E_a . . 109.4
C409_a C414_a H41F_a . . 109.4
C413_a C414_a H41E_a . . 109.4
C413_a C414_a H41F_a . . 109.4
H41E_a C414_a H41F_a . . 108.0
C415_a O21_a C409_a . . 115.6(18)
O21_a C415_a C416_a . . 111.2(19)
O22_a C415_a O21_a . . 123(2)
O22_a C415_a C416_a . . 125(3)
C415_a C416_a H41G_a . . 109.5
C415_a C416_a H41H_a . . 109.5
C415_a C416_a H41I_a . . 109.5
H41G_a C416_a H41H_a . . 109.5
H41G_a C416_a H41I_a . . 109.5
H41H_a C416_a H41I_a . . 109.5
H41J_a C417_a H41K_a . . 109.5
H41J_a C417_a H41L_a . . 109.5
H41K_a C417_a H41L_a . . 109.5
C418_a C417_a H41J_a . . 109.5
C418_a C417_a H41K_a . . 109.5
C418_a C417_a H41L_a . . 109.5
C410_a C418_a C417_a . . 117(4)
C410_a C418_a H418_a . . 104.4
C410_a C418_a C419_a . . 118(2)
C417_a C418_a H418_a . . 104.4
C419_a C418_a C417_a . . 108(3)
C419_a C418_a H418_a . . 104.4
C418_a C419_a H41M_a . . 109.5
C418_a C419_a H41N_a . . 109.5
C418_a C419_a H41O_a . . 109.5
H41M_a C419_a H41N_a . . 109.5
H41M_a C419_a H41O_a . . 109.5
H41N_a C419_a H41O_a . . 109.5
C413_a C420_a H42A_a . . 109.5
C413_a C420_a H42B_a . . 109.5
C413_a C420_a H42C_a . . 109.5
H42A_a C420_a H42B_a . . 109.5
H42A_a C420_a H42C_a . . 109.5
H42B_a C420_a H42C_a . . 109.5
C422_a C421_a H421_a . . 109.0
C422_a C421_a C426_a . . 115(3)
C426_a C421_a H421_a . . 109.0
O23_a C421_a H421_a . . 109.0
O23_a C421_a C422_a . . 110(3)
O23_a C421_a C426_a . . 106(3)
C421_a C422_a H422_a . . 103.8
C421_a C422_a C430_a . . 110(3)
C423_a C422_a C421_a . . 110(3)
C423_a C422_a H422_a . . 103.8
C423_a C422_a C430_a . . 123(4)
C430_a C422_a H422_a . . 103.8
C422_a C423_a H42D_a . . 108.7
C422_a C423_a H42E_a . . 108.7
C422_a C423_a C424_a . . 114(3)
H42D_a C423_a H42E_a . . 107.6
C424_a C423_a H42D_a . . 108.7
C424_a C423_a H42E_a . . 108.7
C423_a C424_a H42F_a . . 109.1
C423_a C424_a H42G_a . . 109.1
H42F_a C424_a H42G_a . . 107.8
C425_a C424_a C423_a . . 113(3)
C425_a C424_a H42F_a . . 109.1
C425_a C424_a H42G_a . . 109.1
C424_a C425_a H425_a . . 103.1
C424_a C425_a C426_a . . 113(3)
C424_a C425_a C432_a . . 114(4)
C426_a C425_a H425_a . . 103.1
C432_a C425_a H425_a . . 103.1
C432_a C425_a C426_a . . 119(4)
C421_a C426_a H42H_a . . 108.0
C421_a C426_a H42I_a . . 108.0
C425_a C426_a C421_a . . 117(3)
C425_a C426_a H42H_a . . 108.0
C425_a C426_a H42I_a . . 108.0
H42H_a C426_a H42I_a . . 107.3
C427_a O23_a C421_a . . 112(3)
O23_a C427_a C428_a . . 112(4)
O24_a C427_a O23_a . . 127(4)
O24_a C427_a C428_a . . 119(4)
C427_a C428_a H42J_a . . 109.5
C427_a C428_a H42K_a . . 109.5
C427_a C428_a H42L_a . . 109.5
H42J_a C428_a H42K_a . . 109.5
H42J_a C428_a H42L_a . . 109.5
H42K_a C428_a H42L_a . . 109.5
H42M_a C429_a H42N_a . . 109.5
H42M_a C429_a H42O_a . . 109.5
H42N_a C429_a H42O_a . . 109.5
C430_a C429_a H42M_a . . 109.5
C430_a C429_a H42N_a . . 109.5
C430_a C429_a H42O_a . . 109.5
C422_a C430_a H430_a . . 108.6
C429_a C430_a C422_a . . 110(4)
C429_a C430_a H430_a . . 108.6
C431_a C430_a C422_a . . 111(5)
C431_a C430_a C429_a . . 110(3)
C431_a C430_a H430_a . . 108.6
C430_a C431_a H43A_a . . 109.5
C430_a C431_a H43B_a . . 109.5
C430_a C431_a H43C_a . . 109.5
H43A_a C431_a H43B_a . . 109.5
H43A_a C431_a H43C_a . . 109.5
H43B_a C431_a H43C_a . . 109.5
C425_a C432_a H43D_a . . 109.5
C425_a C432_a H43E_a . . 109.5
C425_a C432_a H43F_a . . 109.5
H43D_a C432_a H43E_a . . 109.5
H43D_a C432_a H43F_a . . 109.5
H43E_a C432_a H43F_a . . 109.5
C434_a C433_a H433_a . . 105.4
C434_a C433_a C438_a . . 114(3)
C438_a C433_a H433_a . . 105.4
O25_a C433_a H433_a . . 105.4
O25_a C433_a C434_a . . 118(4)
O25_a C433_a C438_a . . 108(4)
C433_a C434_a H434_a . . 103.5
C433_a C434_a C442_a . . 118(4)
C435_a C434_a C433_a . . 113(3)
C435_a C434_a H434_a . . 103.5
C435_a C434_a C442_a . . 113(4)
C442_a C434_a H434_a . . 103.5
C434_a C435_a H43G_a . . 108.3
C434_a C435_a H43H_a . . 108.3
C434_a C435_a C436_a . . 116(3)
H43G_a C435_a H43H_a . . 107.4
C436_a C435_a H43G_a . . 108.3
C436_a C435_a H43H_a . . 108.3
C435_a C436_a H43I_a . . 108.4
C435_a C436_a H43J_a . . 108.4
H43I_a C436_a H43J_a . . 107.5
C437_a C436_a C435_a . . 115(3)
C437_a C436_a H43I_a . . 108.4
C437_a C436_a H43J_a . . 108.4
C436_a C437_a H437_a . . 109.2
C436_a C437_a C438_a . . 113(3)
C438_a C437_a H437_a . . 109.2
C444_a C437_a C436_a . . 106(4)
C444_a C437_a H437_a . . 109.2
C444_a C437_a C438_a . . 110(4)
C433_a C438_a H43K_a . . 108.7
C433_a C438_a H43L_a . . 108.7
C437_a C438_a C433_a . . 114(3)
C437_a C438_a H43K_a . . 108.7
C437_a C438_a H43L_a . . 108.7
H43K_a C438_a H43L_a . . 107.6
C439_a O25_a C433_a . . 130(4)
O25_a C439_a C440_a . . 131(6)
O26_a C439_a O25_a . . 108(4)
O26_a C439_a C440_a . . 110(3)
C439_a C440_a H44A_a . . 109.5
C439_a C440_a H44B_a . . 109.5
C439_a C440_a H44C_a . . 109.5
H44A_a C440_a H44B_a . . 109.5
H44A_a C440_a H44C_a . . 109.5
H44B_a C440_a H44C_a . . 109.5
H44D_a C441_a H44E_a . . 109.5
H44D_a C441_a H44F_a . . 109.5
H44E_a C441_a H44F_a . . 109.5
C442_a C441_a H44D_a . . 109.5
C442_a C441_a H44E_a . . 109.5
C442_a C441_a H44F_a . . 109.5
C434_a C442_a C441_a . . 113(4)
C434_a C442_a H442_a . . 106.6
C441_a C442_a H442_a . . 106.6
C443_a C442_a C434_a . . 117(5)
C443_a C442_a C441_a . . 106(3)
C443_a C442_a H442_a . . 106.6
C442_a C443_a H44G_a . . 109.5
C442_a C443_a H44H_a . . 109.5
C442_a C443_a H44I_a . . 109.5
H44G_a C443_a H44H_a . . 109.5
H44G_a C443_a H44I_a . . 109.5
H44H_a C443_a H44I_a . . 109.5
C437_a C444_a H44J_a . . 109.5
C437_a C444_a H44K_a . . 109.5
C437_a C444_a H44L_a . . 109.5
H44J_a C444_a H44K_a . . 109.5
H44J_a C444_a H44L_a . . 109.5
H44K_a C444_a H44L_a . . 109.5
C446_a C445_a H445_a . . 109.7
C446_a C445_a C450_a . . 114(3)
C450_a C445_a H445_a . . 109.7
O27_a C445_a H445_a . . 109.7
O27_a C445_a C446_a . . 110(4)
O27_a C445_a C450_a . . 103(4)
C445_a C446_a H446_a . . 105.5
C445_a C446_a C447_a . . 110(3)
C445_a C446_a C454_a . . 126(5)
C447_a C446_a H446_a . . 105.5
C447_a C446_a C454_a . . 102(4)
C454_a C446_a H446_a . . 105.5
C446_a C447_a H44M_a . . 108.4
C446_a C447_a H44N_a . . 108.4
C446_a C447_a C448_a . . 115(3)
H44M_a C447_a H44N_a . . 107.5
C448_a C447_a H44M_a . . 108.4
C448_a C447_a H44N_a . . 108.4
C447_a C448_a H44O_a . . 108.1
C447_a C448_a H44P_a . . 108.1
H44O_a C448_a H44P_a . . 107.3
C449_a C448_a C447_a . . 117(3)
C449_a C448_a H44O_a . . 108.1
C449_a C448_a H44P_a . . 108.1
C448_a C449_a H449_a . . 100.8
C448_a C449_a C450_a . . 115(3)
C448_a C449_a C456_a . . 116(5)
C450_a C449_a H449_a . . 100.8
C456_a C449_a H449_a . . 100.7
C456_a C449_a C450_a . . 119(5)
C445_a C450_a H45A_a . . 108.3
C445_a C450_a H45B_a . . 108.3
C449_a C450_a C445_a . . 116(3)
C449_a C450_a H45A_a . . 108.3
C449_a C450_a H45B_a . . 108.3
H45A_a C450_a H45B_a . . 107.4
C451_a O27_a C445_a . . 113(3)
O27_a C451_a C452_a . . 106(3)
O28_a C451_a O27_a . . 125(4)
O28_a C451_a C452_a . . 127(3)
C451_a C452_a H45C_a . . 109.5
C451_a C452_a H45D_a . . 109.5
C451_a C452_a H45E_a . . 109.5
H45C_a C452_a H45D_a . . 109.5
H45C_a C452_a H45E_a . . 109.5
H45D_a C452_a H45E_a . . 109.5
H45F_a C453_a H45G_a . . 109.5
H45F_a C453_a H45H_a . . 109.5
H45G_a C453_a H45H_a . . 109.5
C454_a C453_a H45F_a . . 109.5
C454_a C453_a H45G_a . . 109.5
C454_a C453_a H45H_a . . 109.5
C446_a C454_a C453_a . . 108(5)
C446_a C454_a H454_a . . 112.4
C453_a C454_a H454_a . . 112.5
C455_a C454_a C446_a . . 100(5)
C455_a C454_a C453_a . . 111(3)
C455_a C454_a H454_a . . 112.4
C454_a C455_a H45I_a . . 109.5
C454_a C455_a H45J_a . . 109.5
C454_a C455_a H45K_a . . 109.5
H45I_a C455_a H45J_a . . 109.5
H45I_a C455_a H45K_a . . 109.5
H45J_a C455_a H45K_a . . 109.5
C449_a C456_a H45L_a . . 109.5
C449_a C456_a H45M_a . . 109.5
C449_a C456_a H45N_a . . 109.5
H45L_a C456_a H45M_a . . 109.5
H45L_a C456_a H45N_a . . 109.5
H45M_a C456_a H45N_a . . 109.5
Cl1_a C457_a H457_a . . 99.3
Cl1_a C457_a Cl3_a . . 120.3(16)
Cl3_a C457_a H457_a . . 99.3
Cl2_a C457_a H457_a . . 99.3
Cl2_a C457_a Cl1_a . . 110.7(17)
Cl2_a C457_a Cl3_a . . 121.2(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 H1 . 0.9500
C1 C2 . 1.36(2)
C1 N1 . 1.32(2)
C2 H2 . 0.9500
C2 C3 . 1.33(2)
C3 C4 . 1.35(3)
C3 C13 . 1.52(2)
C4 H4 . 0.9500
C4 C5 . 1.35(3)
C5 H5 . 0.9500
C5 N1 . 1.35(3)
C6 H6 . 0.9500
C6 C7 . 1.39(2)
C6 N2 . 1.29(2)
C7 H7 . 0.9500
C7 C8 . 1.32(2)
C8 C9 . 1.35(2)
C8 C11 . 1.490(19)
C9 H9 . 0.9500
C9 C10 . 1.37(3)
C10 H10 . 0.9500
C10 N2 . 1.33(2)
C11 N4 . 1.34(2)
C11 N5 . 1.31(2)
C12 C16 . 1.50(2)
C12 N5 . 1.342(18)
C12 N6 . 1.333(18)
C13 N4 . 1.346(18)
C13 N6 . 1.310(19)
C14 H14 . 0.9500
C14 C15 . 1.42(2)
C14 N3 . 1.32(2)
C15 H15 . 0.9500
C15 C16 . 1.36(2)
C16 C17 . 1.37(2)
C17 H17 . 0.9500
C17 C18 . 1.38(2)
C18 H18 . 0.9500
C18 N3 . 1.36(2)
C19 H19 . 0.9500
C19 C20 . 1.41(2)
C19 N7 . 1.34(2)
C20 H20 . 0.9500
C20 C21 . 1.38(2)
C21 C22 . 1.36(2)
C21 C24 . 1.47(2)
C22 H22 . 0.9500
C22 C23 . 1.43(2)
C23 H23 . 0.9500
C23 N7 . 1.355(19)
C24 N10 . 1.328(18)
C24 N12 . 1.37(2)
C25 C29 . 1.45(2)
C25 N10 . 1.368(19)
C25 N11 . 1.32(2)
C26 C34 . 1.50(2)
C26 N11 . 1.353(18)
C26 N12 . 1.306(18)
C27 H27 . 0.9500
C27 C28 . 1.38(2)
C27 N8 . 1.314(19)
C28 H28 . 0.9500
C28 C29 . 1.36(2)
C29 C30 . 1.39(2)
C30 H30 . 0.9500
C30 C31 . 1.39(2)
C31 H31 . 0.9500
C31 N8 . 1.31(2)
C32 H32 . 0.9500
C32 C33 . 1.39(2)
C32 N9 . 1.326(19)
C33 H33 . 0.9500
C33 C34 . 1.39(2)
C34 C35 . 1.36(2)
C35 H35 . 0.9500
C35 C36 . 1.39(2)
C36 H36 . 0.9500
C36 N9 . 1.34(2)
N13 C37 . 1.322(16)
N13 C41 . 1.303(16)
N13 Zn2_a . 2.04(4)
N13 Zn2A_b . 2.092(19)
C37 H37 . 0.9500
C37 C38 . 1.385(17)
C38 H38 . 0.9500
C38 C39 . 1.370(15)
C39 C40 . 1.365(16)
C39 C42 . 1.522(15)
C40 H40 . 0.9500
C40 C41 . 1.403(17)
C41 H41 . 0.9500
C42 N18 . 1.330(17)
C42 N16 . 1.313(17)
N18 C43 . 1.329(18)
C43 N17 . 1.330(18)
C43 C47 . 1.508(16)
N17 C44 . 1.353(18)
C44 N16 . 1.308(17)
C44 C52 . 1.511(15)
N14 C45 . 1.35(2)
N14 C49 . 1.34(2)
N14 Zn11_a 1_374 2.101(14)
N14 Zn1K_b 1_374 2.08(4)
N14 Zn3K_c 1_374 2.10(4)
C45 H45 . 0.9500
C45 C46 . 1.36(2)
C46 H46 . 0.9500
C46 C47 . 1.394(19)
C47 C48 . 1.39(2)
C48 H48 . 0.9500
C48 C49 . 1.35(2)
C49 H49 . 0.9500
N15 C50 . 1.304(19)
N15 C54 . 1.323(19)
N15 Zn5 1_465 2.062(11)
C50 H50 . 0.9500
C50 C51 . 1.42(2)
C51 H51 . 0.9500
C51 C52 . 1.37(2)
C52 C53 . 1.376(19)
C53 H53 . 0.9500
C53 C54 . 1.34(2)
C54 H54 . 0.9500
C55 H55 . 0.9500
C55 C56 . 1.38(2)
C55 N19 . 1.35(2)
C56 H56 . 0.9500
C56 C57 . 1.39(2)
C57 C58 . 1.36(2)
C57 C60 . 1.51(2)
C58 H58 . 0.9500
C58 C59 . 1.36(2)
C59 H59 . 0.9500
C59 N19 . 1.319(19)
C60 N22 . 1.328(19)
C60 N24 . 1.296(19)
C61 C70 . 1.50(2)
C61 N23 . 1.357(19)
C61 N24 . 1.301(18)
C62 C65 . 1.499(19)
C62 N22 . 1.338(18)
C62 N23 . 1.312(18)
C63 H63 . 0.9500
C63 C64 . 1.39(2)
C63 N20 . 1.346(18)
C64 H64 . 0.9500
C64 C65 . 1.37(2)
C65 C66 . 1.399(19)
C66 H66 . 0.9500
C66 C67 . 1.37(2)
C67 H67 . 0.9500
C67 N20 . 1.35(2)
C68 H68 . 0.9500
C68 C69 . 1.35(3)
C68 N21 . 1.31(2)
C69 H69 . 0.9500
C69 C70 . 1.35(2)
C70 C71 . 1.37(2)
C71 H71 . 0.9500
C71 C72 . 1.37(2)
C72 H72 . 0.9500
C72 N21 . 1.38(2)
C73 H73 . 0.9500
C73 C74 . 1.379(18)
C73 N25 . 1.350(17)
C74 H74 . 0.9500
C74 C75 . 1.37(2)
C75 C76 . 1.401(19)
C75 C78 . 1.480(18)
C76 H76 . 0.9500
C76 C77 . 1.38(2)
C77 H77 . 0.9500
C77 N25 . 1.362(19)
C78 N28 . 1.333(18)
C78 N30 . 1.343(16)
C79 C83 . 1.505(16)
C79 N29 . 1.331(18)
C79 N30 . 1.348(16)
C80 C88 . 1.482(19)
C80 N28 . 1.352(16)
C80 N29 . 1.343(16)
C81 H81 . 0.9500
C81 C82 . 1.384(18)
C81 N26 . 1.315(19)
C82 H82 . 0.9500
C82 C83 . 1.379(18)
C83 C84 . 1.38(2)
C84 H84 . 0.9500
C84 C85 . 1.365(18)
C85 H85 . 0.9500
C85 N26 . 1.376(17)
C86 H86 . 0.9500
C86 C87 . 1.36(2)
C86 N27 . 1.321(19)
C87 H87 . 0.9500
C87 C88 . 1.413(19)
C88 C89 . 1.382(19)
C89 H89 . 0.9500
C89 C90 . 1.40(2)
C90 H90 . 0.9500
C90 N27 . 1.361(18)
C91 H91 . 0.9500
C91 C92 . 1.38(2)
C91 N31 . 1.34(2)
C92 H92 . 0.9500
C92 C93 . 1.37(2)
C93 C94 . 1.37(2)
C93 C96 . 1.450(19)
C94 H94 . 0.9500
C94 C95 . 1.387(19)
C95 H95 . 0.9500
C95 N31 . 1.293(18)
C96 N34 . 1.333(18)
C96 N36 . 1.313(17)
C97 C106 . 1.51(2)
C97 N34 . 1.336(17)
C97 N35 . 1.341(17)
C98 C101 . 1.47(2)
C98 N35 . 1.30(2)
C98 N36 . 1.382(17)
C99 H99 . 0.9500
C99 C100 . 1.39(2)
C99 N32 . 1.351(19)
C100 H100 . 0.9500
C100 C101 . 1.40(2)
C101 C102 . 1.39(2)
C102 H102 . 0.9500
C102 C103 . 1.38(2)
C103 H103 . 0.9500
C103 N32 . 1.34(2)
C104 H104 . 0.9500
C104 C105 . 1.41(2)
C104 N33 . 1.33(2)
C105 H105 . 0.9500
C105 C106 . 1.38(2)
C106 C107 . 1.36(2)
C107 H107 . 0.9500
C107 C108 . 1.37(2)
C108 H108 . 0.9500
C108 N33 . 1.353(19)
N37 C109 . 1.30(2)
N37 C113 . 1.33(2)
N37 Zn7_a . 2.03(2)
N37 Zn7A_b . 2.053(15)
N37 Zn7B_c . 2.04(2)
C109 H109 . 0.9500
C109 C110 . 1.37(3)
C110 H110 . 0.9500
C110 C111 . 1.38(2)
C111 C112 . 1.36(2)
C111 C114 . 1.488(18)
C112 H112 . 0.9500
C112 C113 . 1.35(2)
C113 H113 . 0.9500
C114 N40 . 1.31(2)
C114 N42 . 1.35(2)
N40 C115 . 1.31(2)
C115 N41 . 1.32(2)
C115 C124 . 1.490(19)
N41 C116 . 1.32(2)
C116 N42 . 1.33(2)
C116 C119 . 1.508(19)
N38 C117 . 1.33(2)
N38 C121 . 1.25(2)
N38 Zn8_a . 2.10(2)
N38 Zn8A_b . 2.20(2)
N38 Zn8B_c . 2.16(2)
N38 Zn8C_d . 2.33(2)
C117 H117 . 0.9500
C117 C118 . 1.40(2)
C118 H118 . 0.9500
C118 C119 . 1.37(2)
C119 C120 . 1.36(2)
C120 H120 . 0.9500
C120 C121 . 1.41(2)
C121 H121 . 0.9500
N39 C122 . 1.268(19)
N39 C126 . 1.26(2)
N39 Zn24_a . 2.06(2)
N39 Zn2N_b . 2.108(18)
N39 Zn3N_c . 2.14(2)
C122 H122 . 0.9500
C122 C123 . 1.38(2)
C123 H123 . 0.9500
C123 C124 . 1.361(19)
C124 C125 . 1.358(19)
C125 H125 . 0.9500
C125 C126 . 1.42(2)
C126 H126 . 0.9500
C127 H127 . 0.9500
C127 C128 . 1.38(2)
C127 N43 . 1.34(2)
C128 H128 . 0.9500
C128 C129 . 1.396(19)
C129 C130 . 1.371(19)
C129 C132 . 1.49(2)
C130 H130 . 0.9500
C130 C131 . 1.37(2)
C131 H131 . 0.9500
C131 N43 . 1.363(19)
C132 N46 . 1.334(19)
C132 N48 . 1.334(19)
C133 C137 . 1.49(2)
C133 N47 . 1.371(19)
C133 N48 . 1.320(18)
C134 C142 . 1.50(2)
C134 N46 . 1.340(17)
C134 N47 . 1.324(19)
C135 H135 . 0.9500
C135 C136 . 1.35(2)
C135 N44 . 1.34(2)
C136 H136 . 0.9500
C136 C137 . 1.38(2)
C137 C138 . 1.38(2)
C138 H138 . 0.9500
C138 C139 . 1.32(2)
C139 H139 . 0.9500
C139 N44 . 1.36(2)
C140 H140 . 0.9500
C140 C141 . 1.35(2)
C140 N45 . 1.31(2)
C141 H141 . 0.9500
C141 C142 . 1.403(19)
C142 C143 . 1.36(2)
C143 H143 . 0.9500
C143 C144 . 1.35(2)
C144 H144 . 0.9500
C144 N45 . 1.35(2)
N49 C145 . 1.33(3)
N49 C149 . 1.35(2)
N49 Zn10_a . 2.03(3)
N49 Zn1J_b . 2.048(14)
C145 H145 . 0.9500
C145 C146 . 1.37(3)
C146 H146 . 0.9500
C146 C147 . 1.38(2)
C147 C148 . 1.39(2)
C147 C150 . 1.483(17)
C148 H148 . 0.9500
C148 C149 . 1.40(2)
C149 H149 . 0.9500
C150 N54 . 1.31(2)
C150 N52 . 1.35(2)
N54 C151 . 1.34(2)
C151 N53 . 1.33(2)
C151 C160 . 1.462(19)
N53 C152 . 1.37(2)
C152 N52 . 1.35(2)
C152 C155 . 1.498(17)
N50 C153 . 1.307(17)
N50 C157 . 1.276(18)
N50 Zn11_a . 2.133(15)
N50 Zn1K_b . 2.21(3)
N50 Zn3K_c . 2.16(4)
C153 H153 . 0.9500
C153 C154 . 1.39(2)
C154 H154 . 0.9500
C154 C155 . 1.37(2)
C155 C156 . 1.38(2)
C156 H156 . 0.9500
C156 C157 . 1.37(3)
C157 H157 . 0.9500
N51 C158 . 1.29(2)
N51 C162 . 1.28(2)
N51 Zn8_a . 2.16(3)
N51 Zn8A_b . 2.18(3)
N51 Zn8B_c . 2.26(2)
N51 Zn8C_d . 2.34(2)
C158 H158 . 0.9500
C158 C159 . 1.38(2)
C159 H159 . 0.9500
C159 C160 . 1.35(2)
C160 C161 . 1.35(2)
C161 H161 . 0.9500
C161 C162 . 1.42(2)
C162 H162 . 0.9500
C163 H163 . 0.9500
C163 C164 . 1.38(2)
C163 N55 . 1.32(2)
C164 H164 . 0.9500
C164 C165 . 1.38(2)
C165 C166 . 1.36(2)
C165 C168 . 1.48(2)
C166 H166 . 0.9500
C166 C167 . 1.37(2)
C167 H167 . 0.9500
C167 N55 . 1.357(19)
C168 N58 . 1.350(18)
C168 N60 . 1.33(2)
C169 C178 . 1.47(2)
C169 N59 . 1.329(18)
C169 N60 . 1.374(18)
C170 C173 . 1.51(2)
C170 N58 . 1.335(19)
C170 N59 . 1.33(2)
C171 H171 . 0.9500
C171 C172 . 1.36(2)
C171 N57 . 1.33(2)
C172 H172 . 0.9500
C172 C173 . 1.38(2)
C173 C174 . 1.40(2)
C174 H174 . 0.9500
C174 C175 . 1.34(2)
C175 H175 . 0.9500
C175 N57 . 1.33(2)
C176 H176 . 0.9500
C176 C177 . 1.39(3)
C176 N56 . 1.36(2)
C177 H177 . 0.9500
C177 C178 . 1.37(2)
C178 C179 . 1.40(2)
C179 H179 . 0.9500
C179 C180 . 1.35(3)
C180 H180 . 0.9500
C180 N56 . 1.30(3)
C181 H181 . 0.9500
C181 C182 . 1.37(3)
C181 N61 . 1.34(3)
C182 H182 . 0.9500
C182 C183 . 1.42(3)
C183 C184 . 1.45(2)
C183 C186 . 1.44(2)
C184 H184 . 0.9500
C184 C185 . 1.35(3)
C185 H185 . 0.9500
C185 N61 . 1.29(3)
C186 N64 . 1.34(2)
C186 N66 . 1.33(2)
C187 C196 . 1.46(2)
C187 N65 . 1.357(19)
C187 N66 . 1.334(18)
C188 C191 . 1.45(2)
C188 N64 . 1.352(19)
C188 N65 . 1.323(19)
C189 H189 . 0.9500
C189 C190 . 1.45(3)
C189 N62 . 1.26(3)
C190 H190 . 0.9500
C190 C191 . 1.42(2)
C191 C192 . 1.38(2)
C192 H192 . 0.9500
C192 C193 . 1.39(3)
C193 H193 . 0.9500
C193 N62 . 1.33(3)
C194 H194 . 0.9500
C194 C195 . 1.40(2)
C194 N63 . 1.304(19)
C195 H195 . 0.9500
C195 C196 . 1.39(2)
C196 C197 . 1.39(2)
C197 H197 . 0.9500
C197 C198 . 1.40(2)
C198 H198 . 0.9500
C198 N63 . 1.37(2)
C199 H199 . 0.9500
C199 C200 . 1.38(2)
C199 N67 . 1.34(2)
C200 H200 . 0.9500
C200 C201 . 1.41(2)
C201 C202 . 1.36(2)
C201 C204 . 1.45(2)
C202 H202 . 0.9500
C202 C203 . 1.38(2)
C203 H203 . 0.9500
C203 N67 . 1.34(2)
C204 N70 . 1.34(2)
C204 N72 . 1.335(18)
C205 C214 . 1.51(2)
C205 N71 . 1.31(2)
C205 N72 . 1.351(19)
C206 C209 . 1.46(2)
C206 N70 . 1.333(19)
C206 N71 . 1.368(19)
C207 H207 . 0.9500
C207 C208 . 1.39(3)
C207 N68 . 1.34(2)
C208 H208 . 0.9500
C208 C209 . 1.41(2)
C209 C210 . 1.43(2)
C210 H210 . 0.9500
C210 C211 . 1.35(2)
C211 H211 . 0.9500
C211 N68 . 1.31(2)
C212 H212 . 0.9500
C212 C213 . 1.35(2)
C212 N69 . 1.33(2)
C213 H213 . 0.9500
C213 C214 . 1.37(2)
C214 C215 . 1.37(2)
C215 H215 . 0.9500
C215 C216 . 1.38(2)
C216 H216 . 0.9500
C216 N69 . 1.343(19)
C217 H217 . 0.9500
C217 C218 . 1.38(2)
C217 N73 . 1.317(19)
C218 H218 . 0.9500
C218 C219 . 1.389(18)
C219 C220 . 1.37(2)
C219 C222 . 1.491(19)
C220 H220 . 0.9500
C220 C221 . 1.35(2)
C221 H221 . 0.9500
C221 N73 . 1.353(18)
C222 N76 . 1.341(18)
C222 N78 . 1.340(17)
C223 C232 . 1.50(2)
C223 N77 . 1.365(19)
C223 N78 . 1.327(17)
C224 C227 . 1.47(2)
C224 N76 . 1.346(17)
C224 N77 . 1.357(17)
C225 H225 . 0.9500
C225 C226 . 1.36(2)
C225 N74 . 1.344(18)
C226 H226 . 0.9500
C226 C227 . 1.407(19)
C227 C228 . 1.37(2)
C228 H228 . 0.9500
C228 C229 . 1.37(2)
C229 H229 . 0.9500
C229 N74 . 1.346(19)
C230 H230 . 0.9500
C230 C231 . 1.36(2)
C230 N75 . 1.331(19)
C231 H231 . 0.9500
C231 C232 . 1.394(19)
C232 C233 . 1.36(2)
C233 H233 . 0.9500
C233 C234 . 1.36(2)
C234 H234 . 0.9500
C234 N75 . 1.343(19)
C235 H235 . 0.9500
C235 C236 . 1.35(2)
C235 N79 . 1.35(2)
C236 H236 . 0.9500
C236 C237 . 1.40(2)
C237 C238 . 1.35(2)
C237 C240 . 1.51(2)
C238 H238 . 0.9500
C238 C239 . 1.38(2)
C239 H239 . 0.9500
C239 N79 . 1.315(19)
C240 N82 . 1.321(18)
C240 N84 . 1.324(18)
C241 C245 . 1.50(2)
C241 N83 . 1.309(18)
C241 N84 . 1.342(19)
C242 C250 . 1.47(2)
C242 N82 . 1.33(2)
C242 N83 . 1.342(19)
C243 H243 . 0.9500
C243 C244 . 1.35(2)
C243 N80 . 1.356(19)
C244 H244 . 0.9500
C244 C245 . 1.38(2)
C245 C246 . 1.39(2)
C246 H246 . 0.9500
C246 C247 . 1.40(2)
C247 H247 . 0.9500
C247 N80 . 1.35(2)
C248 H248 . 0.9500
C248 C249 . 1.36(2)
C248 N81 . 1.34(2)
C249 H249 . 0.9500
C249 C250 . 1.39(2)
C250 C251 . 1.37(2)
C251 H251 . 0.9500
C251 C252 . 1.41(2)
C252 H252 . 0.9500
C252 N81 . 1.34(2)
C253 H253 . 0.9500
C253 C254 . 1.36(2)
C253 N85 . 1.31(2)
C254 H254 . 0.9500
C254 C255 . 1.36(2)
C255 C256 . 1.34(3)
C255 C258 . 1.475(19)
C256 H256 . 0.9500
C256 C257 . 1.34(3)
C257 H257 . 0.9500
C257 N85 . 1.31(2)
C258 N88 . 1.30(2)
C258 N90 . 1.36(2)
C259 C263 . 1.482(18)
C259 N89 . 1.37(2)
C259 N90 . 1.30(2)
C260 C268 . 1.499(18)
C260 N88 . 1.38(2)
C260 N89 . 1.32(2)
C261 H261 . 0.9500
C261 C262 . 1.33(3)
C261 N86 . 1.35(2)
C262 H262 . 0.9500
C262 C263 . 1.41(3)
C263 C264 . 1.39(2)
C264 H264 . 0.9500
C264 C265 . 1.32(3)
C265 H265 . 0.9500
C265 N86 . 1.33(2)
C266 H266 . 0.9500
C266 C267 . 1.33(3)
C266 N87 . 1.31(3)
C267 H267 . 0.9500
C267 C268 . 1.42(3)
C268 C269 . 1.35(3)
C269 H269 . 0.9500
C269 C270 . 1.38(3)
C270 H270 . 0.9500
C270 N87 . 1.33(3)
C271 H271 . 0.9500
C271 C272 . 1.40(3)
C271 N91 . 1.34(2)
C272 H272 . 0.9500
C272 C273 . 1.38(2)
C273 C274 . 1.40(2)
C273 C276 . 1.483(18)
C274 H274 . 0.9500
C274 C275 . 1.40(3)
C275 H275 . 0.9500
C275 N91 . 1.31(2)
C276 N94 . 1.34(2)
C276 N96 . 1.32(2)
C277 C281 . 1.492(18)
C277 N95 . 1.34(2)
C277 N96 . 1.31(2)
C278 C286 . 1.507(18)
C278 N94 . 1.34(2)
C278 N95 . 1.32(2)
C279 H279 . 0.9500
C279 C280 . 1.44(3)
C279 N92 . 1.30(3)
C280 H280 . 0.9500
C280 C281 . 1.35(3)
C281 C282 . 1.33(2)
C282 H282 . 0.9500
C282 C283 . 1.37(2)
C283 H283 . 0.9500
C283 N92 . 1.34(2)
C284 H284 . 0.9500
C284 C285 . 1.36(3)
C284 N93 . 1.34(3)
C285 H285 . 0.9500
C285 C286 . 1.34(2)
C286 C287 . 1.37(3)
C287 H287 . 0.9500
C287 C288 . 1.38(2)
C288 H288 . 0.9500
C288 N93 . 1.31(2)
N1 Zn21_a 1_465 2.00(3)
N1 Zn2K_b 1_465 2.12(3)
N2 Zn17_a 1_455 2.03(3)
N2 Zn1Q_b 1_455 2.067(13)
N3 Zn1_a . 2.07(3)
N3 Zn1A_b . 2.08(3)
N3 Zn1B_c . 2.06(4)
N7 Zn1_a . 2.043(16)
N7 Zn1A_b . 2.048(18)
N7 Zn1B_c . 2.07(2)
N8 Zn2_a . 2.05(2)
N8 Zn2A_b . 2.071(14)
N9 Zn3_a . 1.97(6)
N9 Zn3A_b . 2.081(14)
N19 Zn3_a . 2.03(3)
N19 Zn3A_b . 2.042(12)
N20 Zn4_a . 2.074(16)
N20 Zn4A_b . 2.073(19)
N21 Zn6_a 1_364 2.12(4)
N21 Zn6A_b 1_364 2.05(4)
N21 Zn6B_c 1_364 2.09(2)
N25 Zn4_a . 2.068(15)
N25 Zn4A_b . 2.067(19)
N26 Zn19 . 2.050(11)
N27 Zn5 . 2.077(12)
N31 Zn6_a . 2.07(2)
N31 Zn6A_b . 2.08(2)
N31 Zn6B_c . 2.084(15)
N32 Zn7_a . 2.03(2)
N32 Zn7A_b . 2.075(13)
N32 Zn7B_c . 2.05(2)
N33 Zn9_a . 2.01(7)
N33 Zn9A_b . 2.12(2)
N43 Zn9_a . 2.05(7)
N43 Zn9A_b . 2.05(2)
N44 Zn10_a 1_665 2.16(4)
N44 Zn1J_b 1_665 2.056(15)
N45 Zn12_a . 2.06(2)
N45 Zn1L_b . 2.079(14)
N45 Zn3L_c . 2.02(2)
N55 Zn12_a . 2.06(3)
N55 Zn1L_b . 2.086(15)
N55 Zn3L_c . 1.97(3)
N56 Zn14_a . 2.168(19)
N56 Zn1N_b . 2.11(2)
N56 Zn4N_c . 2.15(2)
N56 Zn5N_d . 2.107(19)
N57 Zn13_a . 2.071(18)
N57 Zn1M_b . 2.071(19)
N61 Zn14_a 1_465 2.13(2)
N61 Zn1N_b 1_465 2.03(3)
N61 Zn4N_c 1_465 2.09(5)
N61 Zn5N_d 1_465 2.15(2)
N62 Zn15_a . 2.075(19)
N62 Zn1O_b . 2.119(19)
N62 Zn1T_c . 2.10(2)
N62 Zn1U_d . 2.10(3)
N63 Zn16_a . 1.90(3)
N63 Zn1P_b . 2.093(15)
N67 Zn16_a . 2.09(4)
N67 Zn1P_b . 2.072(15)
N68 Zn17_a . 2.05(2)
N68 Zn1Q_b . 2.081(14)
N69 Zn18_a . 2.08(2)
N69 Zn1R_b . 2.082(15)
N73 Zn19 . 2.067(12)
N74 Zn18_a . 2.05(2)
N74 Zn1R_b . 2.047(15)
N75 Zn20_a 1_455 2.111(17)
N75 Zn2J_b 1_455 1.89(3)
N79 Zn20_a . 2.113(18)
N79 Zn2J_b . 2.09(3)
N80 Zn21_a . 2.056(16)
N80 Zn2K_b . 2.078(16)
N81 Zn22_a . 2.05(3)
N81 Zn2L_b . 2.076(13)
N85 Zn22_a . 1.98(3)
N85 Zn2L_b . 2.091(15)
N86 Zn13_a . 2.054(19)
N86 Zn1M_b . 2.054(19)
N87 Zn23_a . 2.050(14)
N87 Zn2M_b . 2.00(5)
N91 Zn23_a . 2.083(14)
N91 Zn2M_b . 2.08(3)
N92 Zn24_a 1_565 2.01(2)
N92 Zn2N_b 1_565 2.131(16)
N92 Zn3N_c 1_565 2.03(3)
N93 Zn15_a . 2.165(18)
N93 Zn1O_b . 2.080(18)
N93 Zn1T_c . 2.08(2)
N93 Zn1U_d . 2.12(3)
Zn1_a I1_a . 2.559(11)
Zn1_a I2_a . 2.533(11)
Zn1A_b I1A_b . 2.557(14)
Zn1A_b I2A_b . 2.506(15)
Zn1B_c I1B_c . 2.564(18)
Zn1B_c I2B_c . 2.488(19)
Zn2_a I3_a . 2.547(18)
Zn2_a I4_a . 2.526(18)
Zn2A_b I3A_b . 2.550(8)
Zn2A_b I4A_b . 2.536(7)
Zn3_a I5_a . 2.49(6)
Zn3_a I6_a . 2.52(5)
Zn3A_b I5A_b . 2.541(3)
Zn3A_b I6A_b . 2.533(2)
Zn4_a I7_a . 2.62(2)
Zn4_a I8_a . 2.545(11)
Zn4A_b I7A_b . 2.42(3)
Zn4A_b I8A_b . 2.544(15)
Zn5 N15 1_645 2.062(11)
Zn5 I9 . 2.537(2)
Zn5 I10 . 2.530(2)
Zn6_a N21 1_746 2.12(4)
Zn6_a I11_a . 2.51(2)
Zn6_a I12_a . 2.54(2)
Zn6A_b N21 1_746 2.05(4)
Zn6A_b I11A_b . 2.525(17)
Zn6A_b I12A_b . 2.544(17)
Zn6B_c N21 1_746 2.09(2)
Zn6B_c I11B_c . 2.527(9)
Zn6B_c I12B_c . 2.554(8)
Zn7_a I13_a . 2.525(18)
Zn7_a I14_a . 2.492(18)
Zn7A_b I13A_b . 2.560(6)
Zn7A_b I14A_b . 2.521(5)
Zn7B_c I13B_c . 2.55(2)
Zn7B_c I14B_c . 2.51(2)
Zn8_a I15_a . 2.476(15)
Zn8_a I16_a . 2.539(16)
Zn8A_b I15A_b . 2.501(17)
Zn8A_b I16A_b . 2.530(17)
Zn8B_c I15B_c . 2.542(8)
Zn8B_c I16B_c . 2.568(8)
Zn8C_d I15C_d . 2.573(11)
Zn8C_d I16C_d . 2.548(11)
Zn9_a I17_a . 2.53(6)
Zn9_a I18_a . 2.50(4)
Zn9A_b I17A_b . 2.548(15)
Zn9A_b I18A_b . 2.538(9)
Zn10_a N44 1_445 2.16(4)
Zn10_a I19_a . 2.54(2)
Zn10_a I20_a . 2.51(2)
Zn1J_b N44 1_445 2.056(15)
Zn1J_b I19A_b . 2.550(4)
Zn1J_b I20A_b . 2.535(3)
Zn11_a N14 1_736 2.102(14)
Zn11_a I21_a . 2.544(5)
Zn11_a I22_a . 2.522(5)
Zn1K_b N14 1_736 2.08(4)
Zn1K_b I21A_b . 2.554(19)
Zn1K_b I22A_b . 2.523(18)
Zn3K_c N14 1_736 2.10(4)
Zn3K_c I21B_c . 2.557(17)
Zn3K_c I22B_c . 2.534(17)
Zn12_a I23_a . 2.52(2)
Zn12_a I24_a . 2.529(16)
Zn1L_b I23A_b . 2.553(6)
Zn1L_b I24A_b . 2.534(6)
Zn3L_c I23B_c . 2.49(4)
Zn3L_c I24B_c . 2.56(2)
Zn13_a I25_a . 2.58(3)
Zn13_a I26_a . 2.543(13)
Zn1M_b I25A_b . 2.53(4)
Zn1M_b I26A_b . 2.543(14)
Zn14_a N61 1_645 2.13(2)
Zn14_a I27_a . 2.542(11)
Zn14_a I28_a . 2.541(10)
Zn1N_b N61 1_645 2.03(3)
Zn1N_b I27A_b . 2.561(13)
Zn1N_b I28A_b . 2.540(13)
Zn4N_c N61 1_645 2.09(5)
Zn4N_c I27B_c . 2.53(2)
Zn4N_c I28B_c . 2.51(2)
Zn5N_d N61 1_645 2.15(2)
Zn5N_d I27C_d . 2.536(12)
Zn5N_d I28C_d . 2.525(10)
Zn15_a I29_a . 2.504(10)
Zn15_a I30_a . 2.539(11)
Zn1O_b I29A_b . 2.531(11)
Zn1O_b I30A_b . 2.539(11)
Zn1T_c I29B_c . 2.508(14)
Zn1T_c I30B_c . 2.521(14)
Zn1U_d I29C_d . 2.51(2)
Zn1U_d I30C_d . 2.53(2)
Zn16_a I31_a . 2.514(19)
Zn16_a I32_a . 2.50(2)
Zn1P_b I31A_b . 2.531(4)
Zn1P_b I32A_b . 2.540(5)
Zn17_a N2 1_655 2.03(3)
Zn17_a I33_a . 2.537(19)
Zn17_a I34_a . 2.543(19)
Zn1Q_b N2 1_655 2.067(13)
Zn1Q_b I33A_b . 2.550(3)
Zn1Q_b I34A_b . 2.539(3)
Zn18_a I35_a . 2.544(16)
Zn18_a I36_a . 2.551(16)
Zn1R_b I35A_b . 2.542(9)
Zn1R_b I36A_b . 2.551(10)
Zn19 I37 . 2.552(2)
Zn19 I38 . 2.548(2)
Zn20_a N75 1_655 2.111(17)
Zn20_a I39_a . 2.510(10)
Zn20_a I40_a . 2.551(15)
Zn2J_b N75 1_655 1.89(3)
Zn2J_b I39A_b . 2.57(3)
Zn2J_b I40A_b . 2.50(4)
Zn21_a N1 1_645 2.00(3)
Zn21_a I41_a . 2.546(12)
Zn21_a I42_a . 2.520(10)
Zn2K_b N1 1_645 2.12(3)
Zn2K_b I41A_b . 2.567(12)
Zn2K_b I42A_b . 2.527(10)
Zn22_a I43_a . 2.502(18)
Zn22_a I44_a . 2.504(18)
Zn2L_b I43A_b . 2.543(3)
Zn2L_b I44A_b . 2.523(3)
Zn23_a I45_a . 2.548(3)
Zn23_a I46_a . 2.527(3)
Zn2M_b I45A_b . 2.47(5)
Zn2M_b I46A_b . 2.53(2)
Zn24_a N92 1_545 2.01(2)
Zn24_a I47_a . 2.492(17)
Zn24_a I48_a . 2.512(18)
Zn2N_b N92 1_545 2.131(16)
Zn2N_b I47A_b . 2.530(4)
Zn2N_b I48A_b . 2.527(4)
Zn3N_c N92 1_545 2.03(3)
Zn3N_c I47B_c . 2.51(2)
Zn3N_c I48B_c . 2.54(2)
C289_a H289_a . 1.0000
C289_a C290_a . 1.52(2)
C289_a C294_a . 1.55(2)
C289_a O1_a . 1.415(19)
C290_a H290_a . 1.0000
C290_a C291_a . 1.52(2)
C290_a C298_a . 1.54(2)
C291_a H29A_a . 0.9900
C291_a H29B_a . 0.9900
C291_a C292_a . 1.52(3)
C292_a H29C_a . 0.9900
C292_a H29D_a . 0.9900
C292_a C293_a . 1.51(3)
C293_a H293_a . 1.0000
C293_a C294_a . 1.53(2)
C293_a C300_a . 1.50(2)
C294_a H29E_a . 0.9900
C294_a H29F_a . 0.9900
O1_a C295_a . 1.32(2)
O2_a C295_a . 1.20(2)
C295_a C296_a . 1.52(3)
C296_a H29G_a . 0.9800
C296_a H29H_a . 0.9800
C296_a H29I_a . 0.9800
C297_a H29J_a . 0.9800
C297_a H29K_a . 0.9800
C297_a H29L_a . 0.9800
C297_a C298_a . 1.56(2)
C298_a H298_a . 1.0000
C298_a C299_a . 1.52(2)
C299_a H29M_a . 0.9800
C299_a H29N_a . 0.9800
C299_a H29O_a . 0.9800
C300_a H30A_a . 0.9800
C300_a H30B_a . 0.9800
C300_a H30C_a . 0.9800
C301_a H301_a . 1.0000
C301_a C302_a . 1.49(4)
C301_a C306_a . 1.47(4)
C301_a O3_a . 1.57(3)
C302_a H302_a . 1.0000
C302_a C303_a . 1.55(3)
C302_a C310_a . 1.49(4)
C303_a H30D_a . 0.9900
C303_a H30E_a . 0.9900
C303_a C304_a . 1.43(3)
C304_a H30F_a . 0.9900
C304_a H30G_a . 0.9900
C304_a C305_a . 1.38(4)
C305_a H305_a . 1.0000
C305_a C306_a . 1.54(4)
C305_a C312_a . 1.64(4)
C306_a H30H_a . 0.9900
C306_a H30I_a . 0.9900
O3_a C307_a . 1.29(3)
O4_a C307_a . 1.20(3)
C307_a C308_a . 1.59(4)
C308_a H30J_a . 0.9800
C308_a H30K_a . 0.9800
C308_a H30L_a . 0.9800
C309_a H30M_a . 0.9800
C309_a H30N_a . 0.9800
C309_a H30O_a . 0.9800
C309_a C310_a . 1.45(3)
C310_a H310_a . 1.0000
C310_a C311_a . 1.57(4)
C311_a H31A_a . 0.9800
C311_a H31B_a . 0.9800
C311_a H31C_a . 0.9800
C312_a H31D_a . 0.9800
C312_a H31E_a . 0.9800
C312_a H31F_a . 0.9800
C313_a H313_a . 1.0000
C313_a C314_a . 1.51(2)
C313_a C318_a . 1.52(3)
C313_a O5_a . 1.47(2)
C314_a H314_a . 1.0000
C314_a C315_a . 1.53(3)
C314_a C322_a . 1.56(3)
C315_a H31G_a . 0.9900
C315_a H31H_a . 0.9900
C315_a C316_a . 1.51(3)
C316_a H31I_a . 0.9900
C316_a H31J_a . 0.9900
C316_a C317_a . 1.52(3)
C317_a H317_a . 1.0000
C317_a C318_a . 1.49(3)
C317_a C324_a . 1.54(3)
C318_a H31K_a . 0.9900
C318_a H31L_a . 0.9900
O5_a C319_a . 1.31(2)
O6_a C319_a . 1.236(18)
C319_a C320_a . 1.53(2)
C320_a H32A_a . 0.9800
C320_a H32B_a . 0.9800
C320_a H32C_a . 0.9800
C321_a H32D_a . 0.9800
C321_a H32E_a . 0.9800
C321_a H32F_a . 0.9800
C321_a C322_a . 1.51(3)
C322_a H322_a . 1.0000
C322_a C323_a . 1.55(3)
C323_a H32G_a . 0.9800
C323_a H32H_a . 0.9800
C323_a H32I_a . 0.9800
C324_a H32J_a . 0.9800
C324_a H32K_a . 0.9800
C324_a H32L_a . 0.9800
C325_a H325_a . 1.0000
C325_a C326_a . 1.46(2)
C325_a C330_a . 1.52(2)
C325_a O7_a . 1.45(2)
C326_a H326_a . 1.0000
C326_a C327_a . 1.53(2)
C326_a C334_a . 1.55(2)
C327_a H32M_a . 0.9900
C327_a H32N_a . 0.9900
C327_a C328_a . 1.56(3)
C328_a H32O_a . 0.9900
C328_a H32P_a . 0.9900
C328_a C329_a . 1.42(3)
C329_a H329_a . 1.0000
C329_a C330_a . 1.49(3)
C329_a C336_a . 1.58(3)
C330_a H33A_a . 0.9900
C330_a H33B_a . 0.9900
O7_a C331_a . 1.35(2)
O8_a C331_a . 1.20(3)
C331_a C332_a . 1.48(3)
C332_a H33C_a . 0.9800
C332_a H33D_a . 0.9800
C332_a H33E_a . 0.9800
C333_a H33F_a . 0.9800
C333_a H33G_a . 0.9800
C333_a H33H_a . 0.9800
C333_a C334_a . 1.60(3)
C334_a H334_a . 1.0000
C334_a C335_a . 1.54(4)
C335_a H33I_a . 0.9800
C335_a H33J_a . 0.9800
C335_a H33K_a . 0.9800
C336_a H33L_a . 0.9800
C336_a H33M_a . 0.9800
C336_a H33N_a . 0.9800
C337_a H337_a . 1.0000
C337_a C338_a . 1.54(3)
C337_a C342_a . 1.50(3)
C337_a O9_a . 1.46(3)
C338_a H338_a . 1.0000
C338_a C339_a . 1.50(3)
C338_a C346_a . 1.59(3)
C339_a H33O_a . 0.9900
C339_a H33P_a . 0.9900
C339_a C340_a . 1.51(3)
C340_a H34A_a . 0.9900
C340_a H34B_a . 0.9900
C340_a C341_a . 1.55(3)
C341_a H341_a . 1.0000
C341_a C342_a . 1.44(3)
C341_a C348_a . 1.54(3)
C342_a H34C_a . 0.9900
C342_a H34D_a . 0.9900
O9_a C343_a . 1.35(3)
O10_a C343_a . 1.21(3)
C343_a C344_a . 1.55(4)
C344_a H34E_a . 0.9800
C344_a H34F_a . 0.9800
C344_a H34G_a . 0.9800
C345_a H34H_a . 0.9800
C345_a H34I_a . 0.9800
C345_a H34J_a . 0.9800
C345_a C346_a . 1.57(3)
C346_a H346_a . 1.0000
C346_a C347_a . 1.50(4)
C347_a H34K_a . 0.9800
C347_a H34L_a . 0.9800
C347_a H34M_a . 0.9800
C348_a H34N_a . 0.9800
C348_a H34O_a . 0.9800
C348_a H34P_a . 0.9800
C349_a H349_a . 1.0000
C349_a C350_a . 1.51(3)
C349_a C354_a . 1.48(3)
C349_a O11_a . 1.47(2)
C350_a H350_a . 1.0000
C350_a C351_a . 1.59(3)
C350_a C358_a . 1.51(4)
C351_a H35A_a . 0.9900
C351_a H35B_a . 0.9900
C351_a C352_a . 1.53(4)
C352_a H35C_a . 0.9900
C352_a H35D_a . 0.9900
C352_a C353_a . 1.39(4)
C353_a H353_a . 1.0000
C353_a C354_a . 1.55(3)
C353_a C360_a . 1.58(3)
C354_a H35E_a . 0.9900
C354_a H35F_a . 0.9900
O11_a C355_a . 1.37(2)
O12_a C355_a . 1.21(2)
C355_a C356_a . 1.48(3)
C356_a H35G_a . 0.9800
C356_a H35H_a . 0.9800
C356_a H35I_a . 0.9800
C357_a H35J_a . 0.9800
C357_a H35K_a . 0.9800
C357_a H35L_a . 0.9800
C357_a C358_a . 1.54(4)
C358_a H358_a . 1.0000
C358_a C359_a . 1.61(4)
C359_a H35M_a . 0.9800
C359_a H35N_a . 0.9800
C359_a H35O_a . 0.9800
C360_a H36A_a . 0.9800
C360_a H36B_a . 0.9800
C360_a H36C_a . 0.9800
C361_a H361_a . 1.0000
C361_a C362_a . 1.52(3)
C361_a C366_a . 1.52(3)
C361_a O13_a . 1.486(19)
C362_a H362_a . 1.0000
C362_a C363_a . 1.56(2)
C362_a C370_a . 1.53(3)
C363_a H36D_a . 0.9900
C363_a H36E_a . 0.9900
C363_a C364_a . 1.57(3)
C364_a H36F_a . 0.9900
C364_a H36G_a . 0.9900
C364_a C365_a . 1.51(3)
C365_a H365_a . 1.0000
C365_a C366_a . 1.53(2)
C365_a C372_a . 1.49(3)
C366_a H36H_a . 0.9900
C366_a H36I_a . 0.9900
O13_a C367_a . 1.34(2)
O14_a C367_a . 1.212(19)
C367_a C368_a . 1.51(2)
C368_a H36J_a . 0.9800
C368_a H36K_a . 0.9800
C368_a H36L_a . 0.9800
C369_a H36M_a . 0.9800
C369_a H36N_a . 0.9800
C369_a H36O_a . 0.9800
C369_a C370_a . 1.49(3)
C370_a H370_a . 1.0000
C370_a C371_a . 1.52(3)
C371_a H37A_a . 0.9800
C371_a H37B_a . 0.9800
C371_a H37C_a . 0.9800
C372_a H37D_a . 0.9800
C372_a H37E_a . 0.9800
C372_a H37F_a . 0.9800
C373_a H373_a . 1.0000
C373_a C374_a . 1.51(3)
C373_a C378_a . 1.45(3)
C373_a O15_a . 1.47(2)
C374_a H374_a . 1.0000
C374_a C375_a . 1.51(3)
C374_a C382_a . 1.67(3)
C375_a H37G_a . 0.9900
C375_a H37H_a . 0.9900
C375_a C376_a . 1.42(3)
C376_a H37I_a . 0.9900
C376_a H37J_a . 0.9900
C376_a C377_a . 1.49(3)
C377_a H377_a . 1.0000
C377_a C378_a . 1.56(3)
C377_a C384_a . 1.56(4)
C378_a H37K_a . 0.9900
C378_a H37L_a . 0.9900
O15_a C379_a . 1.28(2)
O16_a C379_a . 1.235(19)
C379_a C380_a . 1.53(3)
C380_a H38A_a . 0.9800
C380_a H38B_a . 0.9800
C380_a H38C_a . 0.9800
C381_a H38D_a . 0.9800
C381_a H38E_a . 0.9800
C381_a H38F_a . 0.9800
C381_a C382_a . 1.59(4)
C382_a H382_a . 1.0000
C382_a C383_a . 1.49(4)
C383_a H38G_a . 0.9800
C383_a H38H_a . 0.9800
C383_a H38I_a . 0.9800
C384_a H38J_a . 0.9800
C384_a H38K_a . 0.9800
C384_a H38L_a . 0.9800
C385_a H385_a . 1.0000
C385_a C386_a . 1.42(4)
C385_a C390_a . 1.55(4)
C385_a O17_a . 1.45(3)
C386_a H386_a . 1.0000
C386_a C387_a . 1.61(4)
C386_a C394_a . 1.52(4)
C387_a H38M_a . 0.9900
C387_a H38N_a . 0.9900
C387_a C388_a . 1.59(4)
C388_a H38O_a . 0.9900
C388_a H38P_a . 0.9900
C388_a C389_a . 1.41(4)
C389_a H389_a . 1.0000
C389_a C390_a . 1.53(5)
C389_a C396_a . 1.47(5)
C390_a H39A_a . 0.9900
C390_a H39B_a . 0.9900
O17_a C391_a . 1.36(3)
O18_a C391_a . 1.15(3)
C391_a C392_a . 1.53(3)
C392_a H39C_a . 0.9800
C392_a H39D_a . 0.9800
C392_a H39E_a . 0.9800
C393_a H39F_a . 0.9800
C393_a H39G_a . 0.9800
C393_a H39H_a . 0.9800
C393_a C394_a . 1.58(4)
C394_a H394_a . 1.0000
C394_a C395_a . 1.51(4)
C395_a H39I_a . 0.9800
C395_a H39J_a . 0.9800
C395_a H39K_a . 0.9800
C396_a H39L_a . 0.9800
C396_a H39M_a . 0.9800
C396_a H39N_a . 0.9800
C397_a H397_a . 1.0000
C397_a C398_a . 1.47(3)
C397_a C402_a . 1.49(3)
C397_a O19_a . 1.51(2)
C398_a H398_a . 1.0000
C398_a C399_a . 1.52(3)
C398_a C406_a . 1.57(3)
C399_a H39O_a . 0.9900
C399_a H39P_a . 0.9900
C399_a C400_a . 1.51(3)
C400_a H40A_a . 0.9900
C400_a H40B_a . 0.9900
C400_a C401_a . 1.44(3)
C401_a H401_a . 1.0000
C401_a C402_a . 1.60(3)
C401_a C408_a . 1.50(3)
C402_a H40C_a . 0.9900
C402_a H40D_a . 0.9900
O19_a C403_a . 1.30(3)
O20_a C403_a . 1.21(3)
C403_a C404_a . 1.58(3)
C404_a H40E_a . 0.9800
C404_a H40F_a . 0.9800
C404_a H40G_a . 0.9800
C405_a H40H_a . 0.9800
C405_a H40I_a . 0.9800
C405_a H40J_a . 0.9800
C405_a C406_a . 1.41(3)
C406_a H406_a . 1.0000
C406_a C407_a . 1.52(3)
C407_a H40K_a . 0.9800
C407_a H40L_a . 0.9800
C407_a H40M_a . 0.9800
C408_a H40N_a . 0.9800
C408_a H40O_a . 0.9800
C408_a H40P_a . 0.9800
C409_a H409_a . 1.0000
C409_a C410_a . 1.57(4)
C409_a C414_a . 1.53(4)
C409_a O21_a . 1.47(3)
C410_a H410_a . 1.0000
C410_a C411_a . 1.58(5)
C410_a C418_a . 1.48(4)
C411_a H41A_a . 0.9900
C411_a H41B_a . 0.9900
C411_a C412_a . 1.50(4)
C412_a H41C_a . 0.9900
C412_a H41D_a . 0.9900
C412_a C413_a . 1.51(4)
C413_a H413_a . 1.0000
C413_a C414_a . 1.54(3)
C413_a C420_a . 1.50(4)
C414_a H41E_a . 0.9900
C414_a H41F_a . 0.9900
O21_a C415_a . 1.31(3)
O22_a C415_a . 1.21(2)
C415_a C416_a . 1.50(3)
C416_a H41G_a . 0.9800
C416_a H41H_a . 0.9800
C416_a H41I_a . 0.9800
C417_a H41J_a . 0.9800
C417_a H41K_a . 0.9800
C417_a H41L_a . 0.9800
C417_a C418_a . 1.56(3)
C418_a H418_a . 1.0000
C418_a C419_a . 1.54(3)
C419_a H41M_a . 0.9800
C419_a H41N_a . 0.9800
C419_a H41O_a . 0.9800
C420_a H42A_a . 0.9800
C420_a H42B_a . 0.9800
C420_a H42C_a . 0.9800
C421_a H421_a . 1.0000
C421_a C422_a . 1.53(3)
C421_a C426_a . 1.53(3)
C421_a O23_a . 1.41(3)
C422_a H422_a . 1.0000
C422_a C423_a . 1.53(3)
C422_a C430_a . 1.56(3)
C423_a H42D_a . 0.9900
C423_a H42E_a . 0.9900
C423_a C424_a . 1.54(3)
C424_a H42F_a . 0.9900
C424_a H42G_a . 0.9900
C424_a C425_a . 1.50(3)
C425_a H425_a . 1.0000
C425_a C426_a . 1.51(3)
C425_a C432_a . 1.50(3)
C426_a H42H_a . 0.9900
C426_a H42I_a . 0.9900
O23_a C427_a . 1.31(3)
O24_a C427_a . 1.21(3)
C427_a C428_a . 1.53(3)
C428_a H42J_a . 0.9800
C428_a H42K_a . 0.9800
C428_a H42L_a . 0.9800
C429_a H42M_a . 0.9800
C429_a H42N_a . 0.9800
C429_a H42O_a . 0.9800
C429_a C430_a . 1.55(3)
C430_a H430_a . 1.0000
C430_a C431_a . 1.53(3)
C431_a H43A_a . 0.9800
C431_a H43B_a . 0.9800
C431_a H43C_a . 0.9800
C432_a H43D_a . 0.9800
C432_a H43E_a . 0.9800
C432_a H43F_a . 0.9800
C433_a H433_a . 1.0000
C433_a C434_a . 1.52(3)
C433_a C438_a . 1.54(3)
C433_a O25_a . 1.42(3)
C434_a H434_a . 1.0000
C434_a C435_a . 1.52(3)
C434_a C442_a . 1.55(3)
C435_a H43G_a . 0.9900
C435_a H43H_a . 0.9900
C435_a C436_a . 1.53(3)
C436_a H43I_a . 0.9900
C436_a H43J_a . 0.9900
C436_a C437_a . 1.50(3)
C437_a H437_a . 1.0000
C437_a C438_a . 1.51(3)
C437_a C444_a . 1.49(3)
C438_a H43K_a . 0.9900
C438_a H43L_a . 0.9900
O25_a C439_a . 1.34(3)
O26_a C439_a . 1.22(3)
C439_a C440_a . 1.56(3)
C440_a H44A_a . 0.9800
C440_a H44B_a . 0.9800
C440_a H44C_a . 0.9800
C441_a H44D_a . 0.9800
C441_a H44E_a . 0.9800
C441_a H44F_a . 0.9800
C441_a C442_a . 1.55(3)
C442_a H442_a . 1.0000
C442_a C443_a . 1.54(3)
C443_a H44G_a . 0.9800
C443_a H44H_a . 0.9800
C443_a H44I_a . 0.9800
C444_a H44J_a . 0.9800
C444_a H44K_a . 0.9800
C444_a H44L_a . 0.9800
C445_a H445_a . 1.0000
C445_a C446_a . 1.52(3)
C445_a C450_a . 1.53(3)
C445_a O27_a . 1.39(3)
C446_a H446_a . 1.0000
C446_a C447_a . 1.52(3)
C446_a C454_a . 1.54(3)
C447_a H44M_a . 0.9900
C447_a H44N_a . 0.9900
C447_a C448_a . 1.53(3)
C448_a H44O_a . 0.9900
C448_a H44P_a . 0.9900
C448_a C449_a . 1.48(3)
C449_a H449_a . 1.0000
C449_a C450_a . 1.49(3)
C449_a C456_a . 1.49(3)
C450_a H45A_a . 0.9900
C450_a H45B_a . 0.9900
O27_a C451_a . 1.30(3)
O28_a C451_a . 1.21(3)
C451_a C452_a . 1.51(3)
C452_a H45C_a . 0.9800
C452_a H45D_a . 0.9800
C452_a H45E_a . 0.9800
C453_a H45F_a . 0.9800
C453_a H45G_a . 0.9800
C453_a H45H_a . 0.9800
C453_a C454_a . 1.55(3)
C454_a H454_a . 1.0000
C454_a C455_a . 1.53(3)
C455_a H45I_a . 0.9800
C455_a H45J_a . 0.9800
C455_a H45K_a . 0.9800
C456_a H45L_a . 0.9800
C456_a H45M_a . 0.9800
C456_a H45N_a . 0.9800
C457_a H457_a . 1.0000
C457_a Cl1_a . 1.706(18)
C457_a Cl3_a . 1.721(18)
C457_a Cl2_a . 1.69(2)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C1 C2 C3 C4 . . 7(4)
C1 C2 C3 C13 . . -179.6(19)
C2 C1 N1 C5 . . -8(3)
C2 C1 N1 Zn21_a . 1_465 177.8(16)
C2 C1 N1 Zn2K_b . 1_465 179.1(15)
C2 C3 C4 C5 . . 3(5)
C2 C3 C13 N4 . . 170(2)
C2 C3 C13 N6 . . -6(3)
C3 C4 C5 N1 . . -15(6)
C3 C13 N4 C11 . . 179.7(17)
C3 C13 N6 C12 . . -179.4(17)
C4 C3 C13 N4 . . -16(3)
C4 C3 C13 N6 . . 167(3)
C4 C5 N1 C1 . . 17(5)
C4 C5 N1 Zn21_a . 1_465 -167(3)
C4 C5 N1 Zn2K_b . 1_465 -169(3)
C6 C7 C8 C9 . . -5(4)
C6 C7 C8 C11 . . 179(2)
C7 C6 N2 C10 . . 4(4)
C7 C6 N2 Zn17_a . 1_455 176(2)
C7 C6 N2 Zn1Q_b . 1_455 -173(2)
C7 C8 C9 C10 . . 6(4)
C7 C8 C11 N4 . . 14(3)
C7 C8 C11 N5 . . -171(2)
C8 C9 C10 N2 . . -2(5)
C8 C11 N4 C13 . . 175.4(14)
C8 C11 N5 C12 . . -172.9(14)
C9 C8 C11 N4 . . -162(2)
C9 C8 C11 N5 . . 13(3)
C9 C10 N2 C6 . . -3(4)
C9 C10 N2 Zn17_a . 1_455 -176(3)
C9 C10 N2 Zn1Q_b . 1_455 174(3)
C11 C8 C9 C10 . . -177(3)
C12 C16 C17 C18 . . 179.0(14)
C13 C3 C4 C5 . . -171(3)
C14 C15 C16 C12 . . 179.8(19)
C14 C15 C16 C17 . . -1(3)
C15 C14 N3 C18 . . -4(3)
C15 C14 N3 Zn1_a . . 178.1(17)
C15 C14 N3 Zn1A_b . . 177.0(18)
C15 C14 N3 Zn1B_c . . 179.0(17)
C15 C16 C17 C18 . . 0(2)
C16 C12 N5 C11 . . 178.5(13)
C16 C12 N6 C13 . . 178.9(14)
C16 C17 C18 N3 . . -1(2)
C17 C18 N3 C14 . . 3(3)
C17 C18 N3 Zn1_a . . -179.1(13)
C17 C18 N3 Zn1A_b . . -178.2(13)
C17 C18 N3 Zn1B_c . . -179.4(14)
C19 C20 C21 C22 . . 2(2)
C19 C20 C21 C24 . . -171.1(14)
C20 C19 N7 C23 . . 6(2)
C20 C19 N7 Zn1_a . . -178.6(13)
C20 C19 N7 Zn1A_b . . 173.0(13)
C20 C19 N7 Zn1B_c . . -167.6(14)
C20 C21 C22 C23 . . -1(2)
C20 C21 C24 N10 . . 157.7(14)
C20 C21 C24 N12 . . -20(2)
C21 C22 C23 N7 . . 2(2)
C21 C24 N10 C25 . . -175.4(12)
C21 C24 N12 C26 . . 171.8(12)
C22 C21 C24 N10 . . -15(2)
C22 C21 C24 N12 . . 166.9(14)
C22 C23 N7 C19 . . -5(2)
C22 C23 N7 Zn1_a . . 179.7(12)
C22 C23 N7 Zn1A_b . . -172.3(12)
C22 C23 N7 Zn1B_c . . 168.6(13)
C24 C21 C22 C23 . . 171.9(13)
C25 C29 C30 C31 . . 177.9(14)
C26 C34 C35 C36 . . 175.9(14)
C27 C28 C29 C25 . . -178.2(16)
C27 C28 C29 C30 . . -2(3)
C28 C27 N8 C31 . . 1(3)
C28 C27 N8 Zn2_a . . 178.1(17)
C28 C27 N8 Zn2A_b . . -176.1(15)
C28 C29 C30 C31 . . 2(2)
C29 C25 N10 C24 . . 180.0(12)
C29 C25 N11 C26 . . 179.0(12)
C29 C30 C31 N8 . . 0(3)
C30 C31 N8 C27 . . -1(3)
C30 C31 N8 Zn2_a . . -178.3(15)
C30 C31 N8 Zn2A_b . . 175.8(13)
C32 C33 C34 C26 . . -174.1(14)
C32 C33 C34 C35 . . 1(2)
C33 C32 N9 C36 . . 0(2)
C33 C32 N9 Zn3_a . . -177.1(15)
C33 C32 N9 Zn3A_b . . -176.6(12)
C33 C34 C35 C36 . . 0(2)
C34 C26 N11 C25 . . 176.0(12)
C34 C26 N12 C24 . . -171.3(12)
C34 C35 C36 N9 . . -2(2)
C35 C36 N9 C32 . . 2(2)
C35 C36 N9 Zn3_a . . 178.2(16)
C35 C36 N9 Zn3A_b . . 178.6(12)
N13 C37 C38 C39 . . -4(2)
C37 N13 C41 C40 . . 1(2)
C37 C38 C39 C40 . . 5(2)
C37 C38 C39 C42 . . -175.1(14)
C38 C39 C40 C41 . . -3(2)
C38 C39 C42 N18 . . 17.1(19)
C38 C39 C42 N16 . . -160.8(14)
C39 C40 C41 N13 . . 0(3)
C39 C42 N18 C43 . . 178.7(11)
C39 C42 N16 C44 . . 176.1(11)
C40 C39 C42 N18 . . -162.9(13)
C40 C39 C42 N16 . . 19.2(19)
C41 N13 C37 C38 . . 1(2)
C42 C39 C40 C41 . . 177.0(14)
C42 N18 C43 N17 . . 4.5(19)
C42 N18 C43 C47 . . -175.5(11)
N18 C42 N16 C44 . . -1(2)
N18 C43 N17 C44 . . -0.2(19)
N18 C43 C47 C46 . . -153.0(13)
N18 C43 C47 C48 . . 24.7(18)
C43 N17 C44 N16 . . -6.0(19)
C43 N17 C44 C52 . . 173.7(11)
C43 C47 C48 C49 . . -176.2(13)
N17 C43 C47 C46 . . 27.0(18)
N17 C43 C47 C48 . . -155.3(13)
N17 C44 N16 C42 . . 7(2)
N17 C44 C52 C51 . . 168.6(13)
N17 C44 C52 C53 . . -15.7(19)
C44 C52 C53 C54 . . -178.2(14)
N16 C42 N18 C43 . . -3.6(19)
N16 C44 C52 C51 . . -11.6(19)
N16 C44 C52 C53 . . 164.0(13)
N14 C45 C46 C47 . . 2(2)
C45 N14 C49 C48 . . 0(2)
C45 C46 C47 C43 . . 175.6(13)
C45 C46 C47 C48 . . -2(2)
C46 C47 C48 C49 . . 2(2)
C47 C43 N17 C44 . . 179.7(11)
C47 C48 C49 N14 . . 0(2)
C49 N14 C45 C46 . . 0(2)
N15 C50 C51 C52 . . 1(2)
C50 N15 C54 C53 . . 0(2)
C50 C51 C52 C44 . . 176.8(13)
C50 C51 C52 C53 . . 1(2)
C51 C52 C53 C54 . . -2(2)
C52 C44 N16 C42 . . -173.0(11)
C52 C53 C54 N15 . . 2(2)
C54 N15 C50 C51 . . -2(2)
C55 C56 C57 C58 . . 5(3)
C55 C56 C57 C60 . . 179(2)
C56 C55 N19 C59 . . 4(3)
C56 C55 N19 Zn3_a . . 179(3)
C56 C55 N19 Zn3A_b . . -169(2)
C56 C57 C58 C59 . . -3(3)
C56 C57 C60 N22 . . 167.1(17)
C56 C57 C60 N24 . . -11(2)
C57 C58 C59 N19 . . 2(3)
C57 C60 N22 C62 . . -175.2(12)
C57 C60 N24 C61 . . 177.7(13)
C58 C57 C60 N22 . . -20(2)
C58 C57 C60 N24 . . 162.7(15)
C58 C59 N19 C55 . . -2(3)
C58 C59 N19 Zn3_a . . -176(3)
C58 C59 N19 Zn3A_b . . 171.3(14)
C60 C57 C58 C59 . . -176.7(16)
C61 C70 C71 C72 . . -177.5(14)
C62 C65 C66 C67 . . -179.6(13)
C63 C64 C65 C62 . . -179.8(12)
C63 C64 C65 C66 . . 2(2)
C64 C63 N20 C67 . . 0(2)
C64 C63 N20 Zn4_a . . -176.6(10)
C64 C63 N20 Zn4A_b . . -175.3(11)
C64 C65 C66 C67 . . -1(2)
C65 C62 N22 C60 . . 178.3(12)
C65 C62 N23 C61 . . 179.0(12)
C65 C66 C67 N20 . . 0(2)
C66 C67 N20 C63 . . 0(2)
C66 C67 N20 Zn4_a . . 177.4(13)
C66 C67 N20 Zn4A_b . . 175.8(13)
C68 C69 C70 C61 . . 176(2)
C68 C69 C70 C71 . . -3(4)
C69 C68 N21 C72 . . -1(4)
C69 C68 N21 Zn6_a . 1_364 -177(2)
C69 C68 N21 Zn6A_b . 1_364 -177(2)
C69 C68 N21 Zn6B_c . 1_364 -177(2)
C69 C70 C71 C72 . . 2(3)
C70 C61 N23 C62 . . -178.3(12)
C70 C61 N24 C60 . . 178.5(13)
C70 C71 C72 N21 . . 0(2)
C71 C72 N21 C68 . . -1(2)
C71 C72 N21 Zn6_a . 1_364 176.3(13)
C71 C72 N21 Zn6A_b . 1_364 175.9(12)
C71 C72 N21 Zn6B_c . 1_364 175.0(11)
C73 C74 C75 C76 . . 2(2)
C73 C74 C75 C78 . . -178.1(13)
C74 C73 N25 C77 . . -2(2)
C74 C73 N25 Zn4_a . . -177.0(11)
C74 C73 N25 Zn4A_b . . -179.8(12)
C74 C75 C76 C77 . . 0(2)
C74 C75 C78 N28 . . -173.5(13)
C74 C75 C78 N30 . . 9(2)
C75 C76 C77 N25 . . -2(3)
C75 C78 N28 C80 . . -175.0(11)
C75 C78 N30 C79 . . -180.0(11)
C76 C75 C78 N28 . . 6.2(19)
C76 C75 C78 N30 . . -171.6(13)
C76 C77 N25 C73 . . 4(2)
C76 C77 N25 Zn4_a . . 179.2(14)
C76 C77 N25 Zn4A_b . . -178.5(14)
C78 C75 C76 C77 . . 179.8(15)
C79 C83 C84 C85 . . 176.4(13)
C80 C88 C89 C90 . . 177.7(14)
C81 C82 C83 C79 . . 179.9(12)
C81 C82 C83 C84 . . -1.1(19)
C82 C81 N26 C85 . . -2(2)
C82 C81 N26 Zn19 . . -180.0(10)
C82 C83 C84 C85 . . -3(2)
C83 C79 N29 C80 . . -179.6(11)
C83 C79 N30 C78 . . 177.3(11)
C83 C84 C85 N26 . . 4(2)
C84 C85 N26 C81 . . -2(2)
C84 C85 N26 Zn19 . . 175.9(11)
C86 C87 C88 C80 . . -179.0(14)
C86 C87 C88 C89 . . -2(2)
C87 C86 N27 C90 . . -2(2)
C87 C86 N27 Zn5 . . 173.4(12)
C87 C88 C89 C90 . . 0(2)
C88 C80 N28 C78 . . 174.4(11)
C88 C80 N29 C79 . . -177.1(12)
C88 C89 C90 N27 . . 0(2)
C89 C90 N27 C86 . . 1(2)
C89 C90 N27 Zn5 . . -174.7(11)
C91 C92 C93 C94 . . 0(2)
C91 C92 C93 C96 . . 174.3(15)
C92 C91 N31 C95 . . 3(3)
C92 C91 N31 Zn6_a . . 171.8(16)
C92 C91 N31 Zn6A_b . . -177.2(15)
C92 C91 N31 Zn6B_c . . -169.3(13)
C92 C93 C94 C95 . . 0(2)
C92 C93 C96 N34 . . 20(2)
C92 C93 C96 N36 . . -153.7(14)
C93 C94 C95 N31 . . 1(2)
C93 C96 N34 C97 . . -170.8(12)
C93 C96 N36 C98 . . 172.8(12)
C94 C93 C96 N34 . . -165.6(14)
C94 C93 C96 N36 . . 20(2)
C94 C95 N31 C91 . . -3(2)
C94 C95 N31 Zn6_a . . -171.5(14)
C94 C95 N31 Zn6A_b . . 177.4(13)
C94 C95 N31 Zn6B_c . . 169.7(12)
C96 C93 C94 C95 . . -173.9(13)
C97 C106 C107 C108 . . -177.4(14)
C98 C101 C102 C103 . . -177.3(15)
C99 C100 C101 C98 . . 176.4(15)
C99 C100 C101 C102 . . 0(2)
C100 C99 N32 C103 . . 0(2)
C100 C99 N32 Zn7_a . . -174.3(15)
C100 C99 N32 Zn7A_b . . 179.2(13)
C100 C99 N32 Zn7B_c . . 174.2(15)
C100 C101 C102 C103 . . -1(2)
C101 C98 N35 C97 . . 179.3(13)
C101 C98 N36 C96 . . 179.2(12)
C101 C102 C103 N32 . . 2(3)
C102 C103 N32 C99 . . -1(2)
C102 C103 N32 Zn7_a . . 173.0(15)
C102 C103 N32 Zn7A_b . . 179.8(13)
C102 C103 N32 Zn7B_c . . -175.9(15)
C104 C105 C106 C97 . . 176.5(14)
C104 C105 C106 C107 . . 1(2)
C105 C104 N33 C108 . . 1(2)
C105 C104 N33 Zn9_a . . -179(2)
C105 C104 N33 Zn9A_b . . -178.3(13)
C105 C106 C107 C108 . . -2(2)
C106 C97 N34 C96 . . 173.3(12)
C106 C97 N35 C98 . . -173.8(12)
C106 C107 C108 N33 . . 2(3)
C107 C108 N33 C104 . . -1(2)
C107 C108 N33 Zn9_a . . 178(2)
C107 C108 N33 Zn9A_b . . 177.6(13)
N37 C109 C110 C111 . . -5(4)
C109 N37 C113 C112 . . -10(3)
C109 C110 C111 C112 . . -2(4)
C109 C110 C111 C114 . . -179(2)
C110 C111 C112 C113 . . 3(3)
C110 C111 C114 N40 . . 155(2)
C110 C111 C114 N42 . . -27(3)
C111 C112 C113 N37 . . 3(3)
C111 C114 N40 C115 . . -177.0(15)
C111 C114 N42 C116 . . -179.1(15)
C112 C111 C114 N40 . . -22(3)
C112 C111 C114 N42 . . 155.8(17)
C113 N37 C109 C110 . . 11(4)
C114 C111 C112 C113 . . -180.0(19)
C114 N40 C115 N41 . . -3(3)
C114 N40 C115 C124 . . 174.1(15)
N40 C114 N42 C116 . . -2(2)
N40 C115 N41 C116 . . -3(3)
N40 C115 C124 C123 . . -8(3)
N40 C115 C124 C125 . . 170(2)
C115 N41 C116 N42 . . 7(2)
C115 N41 C116 C119 . . -173.2(17)
C115 C124 C125 C126 . . -180(2)
N41 C115 C124 C123 . . 169.8(19)
N41 C115 C124 C125 . . -12(3)
N41 C116 N42 C114 . . -5(2)
N41 C116 C119 C118 . . 19(3)
N41 C116 C119 C120 . . 180(2)
C116 C119 C120 C121 . . -169(3)
N42 C114 N40 C115 . . 6(2)
N42 C116 C119 C118 . . -162(2)
N42 C116 C119 C120 . . -1(3)
N38 C117 C118 C119 . . 8(6)
C117 N38 C121 C120 . . 38(5)
C117 C118 C119 C116 . . 174(3)
C117 C118 C119 C120 . . 11(5)
C118 C119 C120 C121 . . -7(4)
C119 C116 N42 C114 . . 175.2(17)
C119 C120 C121 N38 . . -19(5)
C121 N38 C117 C118 . . -32(5)
N39 C122 C123 C124 . . -1(4)
C122 N39 C126 C125 . . -5(4)
C122 C123 C124 C115 . . 178(2)
C122 C123 C124 C125 . . 0(3)
C123 C124 C125 C126 . . -2(4)
C124 C115 N41 C116 . . 179.7(15)
C124 C125 C126 N39 . . 4(5)
C126 N39 C122 C123 . . 3(4)
C127 C128 C129 C130 . . 1(3)
C127 C128 C129 C132 . . 179.3(16)
C128 C127 N43 C131 . . 1(3)
C128 C127 N43 Zn9_a . . 178(3)
C128 C127 N43 Zn9A_b . . -178.9(15)
C128 C129 C130 C131 . . 0(3)
C128 C129 C132 N46 . . -136.2(16)
C128 C129 C132 N48 . . 43(2)
C129 C130 C131 N43 . . 0(3)
C129 C132 N46 C134 . . 177.2(13)
C129 C132 N48 C133 . . 176.4(14)
C130 C129 C132 N46 . . 42(2)
C130 C129 C132 N48 . . -138.1(16)
C130 C131 N43 C127 . . -1(3)
C130 C131 N43 Zn9_a . . -178(2)
C130 C131 N43 Zn9A_b . . 179.5(14)
C132 C129 C130 C131 . . -178.7(16)
C133 C137 C138 C139 . . -177.0(17)
C134 C142 C143 C144 . . 178.1(14)
C135 C136 C137 C133 . . 176.5(15)
C135 C136 C137 C138 . . -1(2)
C136 C135 N44 C139 . . -2(2)
C136 C135 N44 Zn10_a . 1_665 -176.7(15)
C136 C135 N44 Zn1J_b . 1_665 179.9(12)
C136 C137 C138 C139 . . 1(3)
C137 C133 N47 C134 . . 175.4(12)
C137 C133 N48 C132 . . -172.7(13)
C137 C138 C139 N44 . . -1(3)
C138 C139 N44 C135 . . 2(3)
C138 C139 N44 Zn10_a . 1_665 175.6(17)
C138 C139 N44 Zn1J_b . 1_665 179.8(16)
C140 C141 C142 C134 . . -178.4(15)
C140 C141 C142 C143 . . 3(2)
C141 C140 N45 C144 . . 1(2)
C141 C140 N45 Zn12_a . . 177.8(17)
C141 C140 N45 Zn1L_b . . -179.2(14)
C141 C140 N45 Zn3L_c . . 165(2)
C141 C142 C143 C144 . . -3(2)
C142 C134 N46 C132 . . -172.4(12)
C142 C134 N47 C133 . . 176.0(12)
C142 C143 C144 N45 . . 2(3)
C143 C144 N45 C140 . . -1(2)
C143 C144 N45 Zn12_a . . -178.6(17)
C143 C144 N45 Zn1L_b . . 178.8(13)
C143 C144 N45 Zn3L_c . . -170.6(18)
N49 C145 C146 C147 . . -2(3)
C145 N49 C149 C148 . . -1(2)
C145 C146 C147 C148 . . 2(3)
C145 C146 C147 C150 . . 178.8(17)
C146 C147 C148 C149 . . -2(3)
C146 C147 C150 N54 . . -1(3)
C146 C147 C150 N52 . . 175.9(16)
C147 C148 C149 N49 . . 1(3)
C147 C150 N54 C151 . . 176.3(14)
C147 C150 N52 C152 . . -178.6(14)
C148 C147 C150 N54 . . 175.2(16)
C148 C147 C150 N52 . . -8(2)
C149 N49 C145 C146 . . 1(3)
C150 C147 C148 C149 . . -178.2(15)
C150 N54 C151 N53 . . 5(2)
C150 N54 C151 C160 . . -176.8(16)
N54 C150 N52 C152 . . -2(2)
N54 C151 N53 C152 . . -7(2)
N54 C151 C160 C159 . . 160.8(18)
N54 C151 C160 C161 . . -15(3)
C151 N53 C152 N52 . . 5(2)
C151 N53 C152 C155 . . -175.0(15)
C151 C160 C161 C162 . . 174.8(19)
N53 C151 C160 C159 . . -21(3)
N53 C151 C160 C161 . . 163.2(19)
N53 C152 N52 C150 . . 0(2)
N53 C152 C155 C154 . . -174.9(16)
N53 C152 C155 C156 . . 13(2)
C152 C155 C156 C157 . . 175.0(17)
N52 C150 N54 C151 . . 0(2)
N52 C152 C155 C154 . . 5(2)
N52 C152 C155 C156 . . -166.9(16)
N50 C153 C154 C155 . . 1(3)
C153 N50 C157 C156 . . -1(3)
C153 C154 C155 C152 . . -174.6(16)
C153 C154 C155 C156 . . -2(3)
C154 C155 C156 C157 . . 3(3)
C155 C152 N52 C150 . . 179.4(14)
C155 C156 C157 N50 . . -1(3)
C157 N50 C153 C154 . . 1(3)
N51 C158 C159 C160 . . -2(4)
C158 N51 C162 C161 . . -5(5)
C158 C159 C160 C151 . . -176(2)
C158 C159 C160 C161 . . 0(3)
C159 C160 C161 C162 . . -1(3)
C160 C151 N53 C152 . . 174.7(15)
C160 C161 C162 N51 . . 4(4)
C162 N51 C158 C159 . . 4(5)
C163 C164 C165 C166 . . 0(3)
C163 C164 C165 C168 . . -175.7(17)
C164 C163 N55 C167 . . -3(3)
C164 C163 N55 Zn12_a . . -177.1(17)
C164 C163 N55 Zn1L_b . . 172.4(16)
C164 C163 N55 Zn3L_c . . -166.7(19)
C164 C165 C166 C167 . . -2(3)
C164 C165 C168 N58 . . 170.8(15)
C164 C165 C168 N60 . . -9(2)
C165 C166 C167 N55 . . 2(3)
C165 C168 N58 C170 . . -177.3(14)
C165 C168 N60 C169 . . 176.4(13)
C166 C165 C168 N58 . . -5(2)
C166 C165 C168 N60 . . 175.4(15)
C166 C167 N55 C163 . . 1(3)
C166 C167 N55 Zn12_a . . 174.8(14)
C166 C167 N55 Zn1L_b . . -174.8(13)
C166 C167 N55 Zn3L_c . . 160.8(18)
C168 C165 C166 C167 . . 173.7(15)
C169 C178 C179 C180 . . -178.5(17)
C170 C173 C174 C175 . . -177.9(17)
C171 C172 C173 C170 . . 178.4(15)
C171 C172 C173 C174 . . -2(3)
C172 C171 N57 C175 . . -4(2)
C172 C171 N57 Zn13_a . . -179.2(14)
C172 C171 N57 Zn1M_b . . -178.2(14)
C172 C173 C174 C175 . . 3(3)
C173 C170 N58 C168 . . 179.8(14)
C173 C170 N59 C169 . . 179.7(14)
C173 C174 C175 N57 . . -4(3)
C174 C175 N57 C171 . . 4(3)
C174 C175 N57 Zn13_a . . 179.7(17)
C174 C175 N57 Zn1M_b . . 178.8(17)
C176 C177 C178 C169 . . 178.4(17)
C176 C177 C178 C179 . . 0(3)
C177 C176 N56 C180 . . 0(3)
C177 C176 N56 Zn14_a . . 178.0(16)
C177 C176 N56 Zn1N_b . . -178.9(16)
C177 C176 N56 Zn4N_c . . 173(2)
C177 C176 N56 Zn5N_d . . -172.4(16)
C177 C178 C179 C180 . . 0(3)
C178 C169 N59 C170 . . 178.5(14)
C178 C169 N60 C168 . . -177.1(14)
C178 C179 C180 N56 . . 0(3)
C179 C180 N56 C176 . . 0(3)
C179 C180 N56 Zn14_a . . -177.6(15)
C179 C180 N56 Zn1N_b . . 178.9(17)
C179 C180 N56 Zn4N_c . . -170(2)
C179 C180 N56 Zn5N_d . . 173.7(17)
C181 C182 C183 C184 . . -6(4)
C181 C182 C183 C186 . . 178(2)
C182 C181 N61 C185 . . -1(5)
C182 C181 N61 Zn14_a . 1_465 167(3)
C182 C181 N61 Zn1N_b . 1_465 175(3)
C182 C181 N61 Zn4N_c . 1_465 167(3)
C182 C181 N61 Zn5N_d . 1_465 -179(2)
C182 C183 C184 C185 . . 5(3)
C182 C183 C186 N64 . . -25(3)
C182 C183 C186 N66 . . 157(2)
C183 C184 C185 N61 . . -2(4)
C183 C186 N64 C188 . . -174.4(14)
C183 C186 N66 C187 . . 173.6(14)
C184 C183 C186 N64 . . 158.8(17)
C184 C183 C186 N66 . . -18(3)
C184 C185 N61 C181 . . 0(4)
C184 C185 N61 Zn14_a . 1_465 -166.0(19)
C184 C185 N61 Zn1N_b . 1_465 -176(2)
C184 C185 N61 Zn4N_c . 1_465 -164(2)
C184 C185 N61 Zn5N_d . 1_465 179(2)
C186 C183 C184 C185 . . -179(2)
C187 C196 C197 C198 . . 179.2(15)
C188 C191 C192 C193 . . 175.9(18)
C189 C190 C191 C188 . . -177.5(18)
C189 C190 C191 C192 . . -1(3)
C190 C189 N62 C193 . . -4(4)
C190 C189 N62 Zn15_a . . -178.9(18)
C190 C189 N62 Zn1O_b . . 172.9(19)
C190 C189 N62 Zn1T_c . . 171(2)
C190 C189 N62 Zn1U_d . . -169(3)
C190 C191 C192 C193 . . -1(3)
C191 C188 N64 C186 . . 180.0(14)
C191 C188 N65 C187 . . 177.0(14)
C191 C192 C193 N62 . . 0(3)
C192 C193 N62 C189 . . 2(3)
C192 C193 N62 Zn15_a . . 177.9(16)
C192 C193 N62 Zn1O_b . . -174.5(16)
C192 C193 N62 Zn1T_c . . -171.6(16)
C192 C193 N62 Zn1U_d . . 171(2)
C194 C195 C196 C187 . . 177.1(14)
C194 C195 C196 C197 . . -3(2)
C195 C194 N63 C198 . . -3(2)
C195 C194 N63 Zn16_a . . -179.7(18)
C195 C194 N63 Zn1P_b . . 178.5(13)
C195 C196 C197 C198 . . -1(2)
C196 C187 N65 C188 . . -175.6(13)
C196 C187 N66 C186 . . 179.3(13)
C196 C197 C198 N63 . . 3(3)
C197 C198 N63 C194 . . -1(2)
C197 C198 N63 Zn16_a . . 176.1(18)
C197 C198 N63 Zn1P_b . . 177.3(13)
C199 C200 C201 C202 . . -1(3)
C199 C200 C201 C204 . . -176.9(16)
C200 C199 N67 C203 . . -2(3)
C200 C199 N67 Zn16_a . . 177.1(15)
C200 C199 N67 Zn1P_b . . -172.2(13)
C200 C201 C202 C203 . . 3(3)
C200 C201 C204 N70 . . -172.4(15)
C200 C201 C204 N72 . . 7(2)
C201 C202 C203 N67 . . -4(3)
C201 C204 N70 C206 . . -171.4(14)
C201 C204 N72 C205 . . 177.9(14)
C202 C201 C204 N70 . . 12(2)
C202 C201 C204 N72 . . -168.9(16)
C202 C203 N67 C199 . . 3(3)
C202 C203 N67 Zn16_a . . -175.5(17)
C202 C203 N67 Zn1P_b . . 174.3(16)
C204 C201 C202 C203 . . 178.7(17)
C205 C214 C215 C216 . . -177.0(15)
C206 C209 C210 C211 . . 174.6(15)
C207 C208 C209 C206 . . -175.8(18)
C207 C208 C209 C210 . . 1(3)
C208 C207 N68 C211 . . -3(3)
C208 C207 N68 Zn17_a . . -179.2(18)
C208 C207 N68 Zn1Q_b . . 178.2(17)
C208 C209 C210 C211 . . -2(2)
C209 C206 N70 C204 . . 170.0(13)
C209 C206 N71 C205 . . -174.7(13)
C209 C210 C211 N68 . . 0(3)
C210 C211 N68 C207 . . 2(3)
C210 C211 N68 Zn17_a . . 179.0(16)
C210 C211 N68 Zn1Q_b . . -179.3(13)
C212 C213 C214 C205 . . 178.2(15)
C212 C213 C214 C215 . . -2(3)
C213 C212 N69 C216 . . -2(3)
C213 C212 N69 Zn18_a . . -174.9(14)
C213 C212 N69 Zn1R_b . . -176.9(13)
C213 C214 C215 C216 . . 3(3)
C214 C205 N71 C206 . . 179.5(13)
C214 C205 N72 C204 . . 178.6(13)
C214 C215 C216 N69 . . -4(3)
C215 C216 N69 C212 . . 3(2)
C215 C216 N69 Zn18_a . . 175.9(15)
C215 C216 N69 Zn1R_b . . 178.2(14)
C217 C218 C219 C220 . . -1(2)
C217 C218 C219 C222 . . -174.7(13)
C218 C217 N73 C221 . . -3(2)
C218 C217 N73 Zn19 . . 178.6(11)
C218 C219 C220 C221 . . 1(2)
C218 C219 C222 N76 . . 153.1(13)
C218 C219 C222 N78 . . -29.1(19)
C219 C220 C221 N73 . . -1(2)
C219 C222 N76 C224 . . 178.3(11)
C219 C222 N78 C223 . . -177.7(12)
C220 C219 C222 N76 . . -20.2(19)
C220 C219 C222 N78 . . 157.6(13)
C220 C221 N73 C217 . . 3(2)
C220 C221 N73 Zn19 . . -179.2(11)
C222 C219 C220 C221 . . 174.2(13)
C223 C232 C233 C234 . . -177.8(14)
C224 C227 C228 C229 . . -173.7(14)
C225 C226 C227 C224 . . 174.4(13)
C225 C226 C227 C228 . . -3(2)
C226 C225 N74 C229 . . 2(2)
C226 C225 N74 Zn18_a . . -176.9(12)
C226 C225 N74 Zn1R_b . . -178.2(11)
C226 C227 C228 C229 . . 3(2)
C227 C224 N76 C222 . . -179.8(11)
C227 C224 N77 C223 . . -178.5(11)
C227 C228 C229 N74 . . -1(2)
C228 C229 N74 C225 . . -1(2)
C228 C229 N74 Zn18_a . . 177.4(14)
C228 C229 N74 Zn1R_b . . 178.8(13)
C230 C231 C232 C223 . . 175.4(14)
C230 C231 C232 C233 . . -2(2)
C231 C230 N75 C234 . . 0(2)
C231 C230 N75 Zn20_a . 1_455 -173.7(13)
C231 C230 N75 Zn2J_b . 1_455 -179.6(16)
C231 C232 C233 C234 . . 0(2)
C232 C223 N77 C224 . . 175.5(11)
C232 C223 N78 C222 . . -177.8(12)
C232 C233 C234 N75 . . 2(2)
C233 C234 N75 C230 . . -2(2)
C233 C234 N75 Zn20_a . 1_455 170.7(13)
C233 C234 N75 Zn2J_b . 1_455 177.1(16)
C235 C236 C237 C238 . . 2(2)
C235 C236 C237 C240 . . -179.4(15)
C236 C235 N79 C239 . . 3(2)
C236 C235 N79 Zn20_a . . 180.0(13)
C236 C235 N79 Zn2J_b . . 173.8(15)
C236 C237 C238 C239 . . 2(2)
C236 C237 C240 N82 . . -167.2(14)
C236 C237 C240 N84 . . 9(2)
C237 C238 C239 N79 . . -3(2)
C237 C240 N82 C242 . . 173.1(13)
C237 C240 N84 C241 . . -173.3(13)
C238 C237 C240 N82 . . 12(2)
C238 C237 C240 N84 . . -171.8(14)
C238 C239 N79 C235 . . 1(2)
C238 C239 N79 Zn20_a . . -176.3(13)
C238 C239 N79 Zn2J_b . . -169.1(14)
C240 C237 C238 C239 . . -177.0(14)
C241 C245 C246 C247 . . -176.7(14)
C242 C250 C251 C252 . . -174.2(15)
C243 C244 C245 C241 . . 175.3(16)
C243 C244 C245 C246 . . -1(3)
C244 C243 N80 C247 . . 3(3)
C244 C243 N80 Zn21_a . . -174.0(16)
C244 C243 N80 Zn2K_b . . 176.7(15)
C244 C245 C246 C247 . . 0(3)
C245 C241 N83 C242 . . -179.9(13)
C245 C241 N84 C240 . . 179.5(13)
C245 C246 C247 N80 . . 3(3)
C246 C247 N80 C243 . . -4(2)
C246 C247 N80 Zn21_a . . 172.5(14)
C246 C247 N80 Zn2K_b . . -178.7(14)
C248 C249 C250 C242 . . 174.3(16)
C248 C249 C250 C251 . . -5(3)
C249 C248 N81 C252 . . 0(3)
C249 C248 N81 Zn22_a . . 170.9(17)
C249 C248 N81 Zn2L_b . . -175.8(15)
C249 C250 C251 C252 . . 5(2)
C250 C242 N82 C240 . . -175.2(13)
C250 C242 N83 C241 . . 175.8(13)
C250 C251 C252 N81 . . -2(3)
C251 C252 N81 C248 . . 0(2)
C251 C252 N81 Zn22_a . . -170.2(14)
C251 C252 N81 Zn2L_b . . 176.1(12)
C253 C254 C255 C256 . . -6(3)
C253 C254 C255 C258 . . -179.9(17)
C254 C253 N85 C257 . . 2(3)
C254 C253 N85 Zn22_a . . 174.4(16)
C254 C253 N85 Zn2L_b . . 177.5(14)
C254 C255 C256 C257 . . 6(4)
C254 C255 C258 N88 . . -158.1(18)
C254 C255 C258 N90 . . 21(3)
C255 C256 C257 N85 . . -1(5)
C255 C258 N88 C260 . . 179.2(16)
C255 C258 N90 C259 . . 179.4(16)
C256 C255 C258 N88 . . 29(3)
C256 C255 C258 N90 . . -152(2)
C256 C257 N85 C253 . . -3(4)
C256 C257 N85 Zn22_a . . -174(2)
C256 C257 N85 Zn2L_b . . -179(2)
C258 C255 C256 C257 . . 179(3)
C259 C263 C264 C265 . . -175.3(17)
C260 C268 C269 C270 . . 177(3)
C261 C262 C263 C259 . . 179(2)
C261 C262 C263 C264 . . -3(4)
C262 C261 N86 C265 . . 7(4)
C262 C261 N86 Zn13_a . . -172(3)
C262 C261 N86 Zn1M_b . . -172(3)
C262 C263 C264 C265 . . 7(3)
C263 C259 N89 C260 . . 179.5(15)
C263 C259 N90 C258 . . -177.1(14)
C263 C264 C265 N86 . . -4(3)
C264 C265 N86 C261 . . -3(3)
C264 C265 N86 Zn13_a . . 176.1(16)
C264 C265 N86 Zn1M_b . . 175.9(16)
C266 C267 C268 C260 . . -178(3)
C266 C267 C268 C269 . . 11(5)
C267 C266 N87 C270 . . 5(5)
C267 C266 N87 Zn23_a . . -171(3)
C267 C266 N87 Zn2M_b . . 179(4)
C267 C268 C269 C270 . . -12(5)
C268 C260 N88 C258 . . 177.9(16)
C268 C260 N89 C259 . . -178.6(15)
C268 C269 C270 N87 . . 10(5)
C269 C270 N87 C266 . . -6(5)
C269 C270 N87 Zn23_a . . 171(3)
C269 C270 N87 Zn2M_b . . -178(3)
C271 C272 C273 C274 . . 3(3)
C271 C272 C273 C276 . . 173(2)
C272 C271 N91 C275 . . 1(3)
C272 C271 N91 Zn23_a . . -178.5(18)
C272 C271 N91 Zn2M_b . . 179(2)
C272 C273 C274 C275 . . -2(3)
C272 C273 C276 N94 . . 179.0(18)
C272 C273 C276 N96 . . 0(3)
C273 C274 C275 N91 . . 1(3)
C273 C276 N94 C278 . . 177.3(16)
C273 C276 N96 C277 . . -173.2(16)
C274 C273 C276 N94 . . -11(3)
C274 C273 C276 N96 . . 170.2(17)
C274 C275 N91 C271 . . 0(3)
C274 C275 N91 Zn23_a . . 179.0(16)
C274 C275 N91 Zn2M_b . . -179(2)
C276 C273 C274 C275 . . -172.4(18)
C277 C281 C282 C283 . . 174.3(19)
C278 C286 C287 C288 . . -179(2)
C279 C280 C281 C277 . . -171(3)
C279 C280 C281 C282 . . 6(5)
C280 C279 N92 C283 . . 11(5)
C280 C279 N92 Zn24_a . 1_565 177(3)
C280 C279 N92 Zn2N_b . 1_565 -160(3)
C280 C279 N92 Zn3N_c . 1_565 157(3)
C280 C281 C282 C283 . . -3(4)
C281 C277 N95 C278 . . 179.5(17)
C281 C277 N96 C276 . . 175.0(17)
C281 C282 C283 N92 . . 3(3)
C282 C283 N92 C279 . . -7(4)
C282 C283 N92 Zn24_a . 1_565 -174.4(16)
C282 C283 N92 Zn2N_b . 1_565 163.4(15)
C282 C283 N92 Zn3N_c . 1_565 -156.1(18)
C284 C285 C286 C278 . . 178.3(19)
C284 C285 C286 C287 . . -2(3)
C285 C284 N93 C288 . . -2(3)
C285 C284 N93 Zn15_a . . 171.1(18)
C285 C284 N93 Zn1O_b . . -179.2(16)
C285 C284 N93 Zn1T_c . . -174.0(17)
C285 C284 N93 Zn1U_d . . 167(2)
C285 C286 C287 C288 . . 2(3)
C286 C278 N94 C276 . . -179.2(15)
C286 C278 N95 C277 . . -179.4(16)
C286 C287 C288 N93 . . -1(4)
C287 C288 N93 C284 . . 1(3)
C287 C288 N93 Zn15_a . . -170.5(16)
C287 C288 N93 Zn1O_b . . 178.8(17)
C287 C288 N93 Zn1T_c . . 174.2(18)
C287 C288 N93 Zn1U_d . . -164(2)
N1 C1 C2 C3 . . -4(3)
N2 C6 C7 C8 . . 0(4)
N3 C14 C15 C16 . . 3(4)
N4 C11 N5 C12 . . 1(2)
N4 C13 N6 C12 . . 5(2)
N5 C11 N4 C13 . . 1(2)
N5 C12 C16 C15 . . -16(2)
N5 C12 C16 C17 . . 164.9(14)
N5 C12 N6 C13 . . -2(2)
N6 C12 C16 C15 . . 163.5(17)
N6 C12 C16 C17 . . -16(2)
N6 C12 N5 C11 . . -1(2)
N6 C13 N4 C11 . . -4(2)
N7 C19 C20 C21 . . -5(3)
N8 C27 C28 C29 . . 1(3)
N9 C32 C33 C34 . . -2(2)
N10 C24 N12 C26 . . -6(2)
N10 C25 C29 C28 . . 5(2)
N10 C25 C29 C30 . . -170.9(13)
N10 C25 N11 C26 . . -5(2)
N11 C25 C29 C28 . . -178.0(15)
N11 C25 C29 C30 . . 6(2)
N11 C25 N10 C24 . . 3(2)
N11 C26 C34 C33 . . 1(2)
N11 C26 C34 C35 . . -174.8(14)
N11 C26 N12 C24 . . 5(2)
N12 C24 N10 C25 . . 2(2)
N12 C26 C34 C33 . . 176.8(13)
N12 C26 C34 C35 . . 1(2)
N12 C26 N11 C25 . . 0(2)
N19 C55 C56 C57 . . -6(4)
N20 C63 C64 C65 . . -1(2)
N21 C68 C69 C70 . . 3(4)
N22 C60 N24 C61 . . 0(2)
N22 C62 C65 C64 . . -24.4(18)
N22 C62 C65 C66 . . 154.2(13)
N22 C62 N23 C61 . . -1(2)
N23 C61 C70 C69 . . -164.4(18)
N23 C61 C70 C71 . . 15(2)
N23 C61 N24 C60 . . -4(2)
N23 C62 C65 C64 . . 155.8(13)
N23 C62 C65 C66 . . -25.6(19)
N23 C62 N22 C60 . . -2(2)
N24 C60 N22 C62 . . 2(2)
N24 C61 C70 C69 . . 14(2)
N24 C61 C70 C71 . . -167.1(15)
N24 C61 N23 C62 . . 4(2)
N25 C73 C74 C75 . . -1(2)
N26 C81 C82 C83 . . 3(2)
N27 C86 C87 C88 . . 3(2)
N28 C78 N30 C79 . . 2.5(18)
N28 C80 C88 C87 . . 8.8(19)
N28 C80 C88 C89 . . -168.6(12)
N28 C80 N29 C79 . . 2.5(19)
N29 C79 C83 C82 . . 7.6(18)
N29 C79 C83 C84 . . -171.3(12)
N29 C79 N30 C78 . . -5.7(18)
N29 C80 C88 C87 . . -171.5(13)
N29 C80 C88 C89 . . 11(2)
N29 C80 N28 C78 . . -5.2(19)
N30 C78 N28 C80 . . 2.5(18)
N30 C79 C83 C82 . . -175.2(12)
N30 C79 C83 C84 . . 5.9(18)
N30 C79 N29 C80 . . 3.4(18)
N31 C91 C92 C93 . . -1(3)
N32 C99 C100 C101 . . 0(3)
N33 C104 C105 C106 . . 0(3)
N34 C96 N36 C98 . . -1(2)
N34 C97 C106 C105 . . -169.2(13)
N34 C97 C106 C107 . . 6.5(19)
N34 C97 N35 C98 . . 4(2)
N35 C97 C106 C105 . . 9(2)
N35 C97 C106 C107 . . -175.4(13)
N35 C97 N34 C96 . . -4.6(19)
N35 C98 C101 C100 . . -175.8(15)
N35 C98 C101 C102 . . 0(2)
N35 C98 N36 C96 . . 0(2)
N36 C96 N34 C97 . . 3(2)
N36 C98 C101 C100 . . 5(2)
N36 C98 C101 C102 . . -178.7(14)
N36 C98 N35 C97 . . -2(2)
N43 C127 C128 C129 . . -1(3)
N44 C135 C136 C137 . . 2(3)
N45 C140 C141 C142 . . -1(3)
N46 C132 N48 C133 . . -4(2)
N46 C134 C142 C141 . . -25.3(19)
N46 C134 C142 C143 . . 153.7(14)
N46 C134 N47 C133 . . -2(2)
N47 C133 C137 C136 . . -9(2)
N47 C133 C137 C138 . . 168.9(14)
N47 C133 N48 C132 . . 8(2)
N47 C134 C142 C141 . . 156.4(14)
N47 C134 C142 C143 . . -24(2)
N47 C134 N46 C132 . . 6(2)
N48 C132 N46 C134 . . -2(2)
N48 C133 C137 C136 . . 171.9(14)
N48 C133 C137 C138 . . -10(2)
N48 C133 N47 C134 . . -5(2)
N55 C163 C164 C165 . . 2(3)
N56 C176 C177 C178 . . 0(3)
N57 C171 C172 C173 . . 3(3)
N58 C168 N60 C169 . . -3(2)
N58 C170 C173 C172 . . 11(2)
N58 C170 C173 C174 . . -167.8(16)
N58 C170 N59 C169 . . 0(3)
N59 C169 C178 C177 . . -162.6(16)
N59 C169 C178 C179 . . 15(2)
N59 C169 N60 C168 . . 2(2)
N59 C170 C173 C172 . . -168.5(16)
N59 C170 C173 C174 . . 12(2)
N59 C170 N58 C168 . . 0(3)
N60 C168 N58 C170 . . 2(2)
N60 C169 C178 C177 . . 17(2)
N60 C169 C178 C179 . . -165.0(15)
N60 C169 N59 C170 . . -1(2)
N61 C181 C182 C183 . . 4(5)
N62 C189 C190 C191 . . 3(4)
N63 C194 C195 C196 . . 5(2)
N64 C186 N66 C187 . . -3(2)
N64 C188 C191 C190 . . 32(2)
N64 C188 C191 C192 . . -144.7(18)
N64 C188 N65 C187 . . -5(2)
N65 C187 C196 C195 . . 18(2)
N65 C187 C196 C197 . . -162.2(14)
N65 C187 N66 C186 . . 0(2)
N65 C188 C191 C190 . . -149.8(17)
N65 C188 C191 C192 . . 34(3)
N65 C188 N64 C186 . . 2(2)
N66 C186 N64 C188 . . 3(2)
N66 C187 C196 C195 . . -161.4(14)
N66 C187 C196 C197 . . 18(2)
N66 C187 N65 C188 . . 4(2)
N67 C199 C200 C201 . . 0(3)
N68 C207 C208 C209 . . 2(3)
N69 C212 C213 C214 . . 1(3)
N70 C204 N72 C205 . . -3(2)
N70 C206 C209 C208 . . -1(2)
N70 C206 C209 C210 . . -176.7(15)
N70 C206 N71 C205 . . 7(2)
N71 C205 C214 C213 . . 1(2)
N71 C205 C214 C215 . . -178.5(16)
N71 C205 N72 C204 . . -2(2)
N71 C206 C209 C208 . . -179.1(15)
N71 C206 C209 C210 . . 5(2)
N71 C206 N70 C204 . . -11(2)
N72 C204 N70 C206 . . 9(2)
N72 C205 C214 C213 . . -179.6(14)
N72 C205 C214 C215 . . 1(2)
N72 C205 N71 C206 . . 1(2)
N73 C217 C218 C219 . . 3(2)
N74 C225 C226 C227 . . 0(2)
N75 C230 C231 C232 . . 3(2)
N76 C222 N78 C223 . . -0.1(19)
N76 C224 C227 C226 . . -15.8(18)
N76 C224 C227 C228 . . 161.0(13)
N76 C224 N77 C223 . . 5.2(18)
N77 C223 C232 C231 . . 22(2)
N77 C223 C232 C233 . . -160.8(14)
N77 C223 N78 C222 . . 2(2)
N77 C224 C227 C226 . . 167.6(12)
N77 C224 C227 C228 . . -16(2)
N77 C224 N76 C222 . . -3.5(19)
N78 C222 N76 C224 . . 0.7(19)
N78 C223 C232 C231 . . -158.4(14)
N78 C223 C232 C233 . . 19(2)
N78 C223 N77 C224 . . -4.6(19)
N79 C235 C236 C237 . . -4(3)
N80 C243 C244 C245 . . 0(3)
N81 C248 C249 C250 . . 2(3)
N82 C240 N84 C241 . . 3(2)
N82 C242 C250 C249 . . 3(2)
N82 C242 C250 C251 . . -177.8(15)
N82 C242 N83 C241 . . -2(2)
N83 C241 C245 C244 . . 8(2)
N83 C241 C245 C246 . . -175.0(15)
N83 C241 N84 C240 . . -2(2)
N83 C242 C250 C249 . . -174.7(14)
N83 C242 C250 C251 . . 4(2)
N83 C242 N82 C240 . . 3(2)
N84 C240 N82 C242 . . -3(2)
N84 C241 C245 C244 . . -173.3(15)
N84 C241 C245 C246 . . 3(2)
N84 C241 N83 C242 . . 2(2)
N85 C253 C254 C255 . . 2(3)
N86 C261 C262 C263 . . -3(5)
N87 C266 C267 C268 . . -8(6)
N88 C258 N90 C259 . . -1(3)
N88 C260 C268 C267 . . -3(3)
N88 C260 C268 C269 . . 167(2)
N88 C260 N89 C259 . . -4(3)
N89 C259 C263 C262 . . 2(3)
N89 C259 C263 C264 . . -175.7(16)
N89 C259 N90 C258 . . 0(2)
N89 C260 C268 C267 . . 172(2)
N89 C260 C268 C269 . . -17(3)
N89 C260 N88 C258 . . 3(3)
N90 C258 N88 C260 . . 0(3)
N90 C259 C263 C262 . . 179(2)
N90 C259 C263 C264 . . 2(2)
N90 C259 N89 C260 . . 2(2)
N91 C271 C272 C273 . . -2(4)
N92 C279 C280 C281 . . -11(6)
N93 C284 C285 C286 . . 2(3)
N94 C276 N96 C277 . . 8(3)
N94 C278 C286 C285 . . -4(3)
N94 C278 C286 C287 . . 176.2(19)
N94 C278 N95 C277 . . 4(3)
N95 C277 C281 C280 . . 177(2)
N95 C277 C281 C282 . . 0(3)
N95 C277 N96 C276 . . -6(3)
N95 C278 C286 C285 . . 178.7(18)
N95 C278 C286 C287 . . -1(3)
N95 C278 N94 C276 . . -2(3)
N96 C276 N94 C278 . . -4(3)
N96 C277 C281 C280 . . -4(3)
N96 C277 C281 C282 . . 178(2)
N96 C277 N95 C278 . . 1(3)
Zn2_a N13 C37 C38 . . -177.9(13)
Zn2_a N13 C41 C40 . . -180.0(14)
Zn2A_b N13 C37 C38 . . -179.1(12)
Zn2A_b N13 C41 C40 . . -178.9(13)
Zn5 N15 C50 C51 1_465 . 177.6(12)
Zn5 N15 C54 C53 1_465 . -179.2(12)
Zn7_a N37 C109 C110 . . -170(3)
Zn7_a N37 C113 C112 . . 171.9(17)
Zn7A_b N37 C109 C110 . . -171(2)
Zn7A_b N37 C113 C112 . . 172.6(16)
Zn7B_c N37 C109 C110 . . -176(2)
Zn7B_c N37 C113 C112 . . 176.9(18)
Zn8_a N38 C117 C118 . . -177(3)
Zn8_a N38 C121 C120 . . 175(2)
Zn8_a N51 C158 C159 . . 174.0(19)
Zn8_a N51 C162 C161 . . -177.6(19)
Zn8A_b N38 C117 C118 . . 164(2)
Zn8A_b N38 C121 C120 . . -156(3)
Zn8A_b N51 C158 C159 . . 179(2)
Zn8A_b N51 C162 C161 . . -178.2(17)
Zn8B_c N38 C117 C118 . . -170(3)
Zn8B_c N38 C121 C120 . . 161(2)
Zn8B_c N51 C158 C159 . . 173(2)
Zn8B_c N51 C162 C161 . . -178(2)
Zn8C_d N38 C117 C118 . . 152(3)
Zn8C_d N38 C121 C120 . . -145(3)
Zn8C_d N51 C158 C159 . . -176(3)
Zn8C_d N51 C162 C161 . . 176(2)
Zn10_a N49 C145 C146 . . -167.0(19)
Zn10_a N49 C149 C148 . . 165.9(18)
Zn1J_b N49 C145 C146 . . -175.9(15)
Zn1J_b N49 C149 C148 . . 176.4(13)
Zn11_a N14 C45 C46 1_374 . 177.6(12)
Zn11_a N14 C49 C48 1_374 . -178.3(11)
Zn11_a N50 C153 C154 . . -178.7(14)
Zn11_a N50 C157 C156 . . 179.1(15)
Zn1K_b N14 C45 C46 1_374 . 179.8(15)
Zn1K_b N14 C49 C48 1_374 . 179.6(15)
Zn1K_b N50 C153 C154 . . -170.2(15)
Zn1K_b N50 C157 C156 . . 171.1(17)
Zn3K_c N14 C45 C46 1_374 . 174.8(15)
Zn3K_c N14 C49 C48 1_374 . -174.4(16)
Zn3K_c N50 C153 C154 . . 171.0(16)
Zn3K_c N50 C157 C156 . . -169.5(16)
Zn24_a N39 C122 C123 . . -175(2)
Zn24_a N39 C126 C125 . . 174(3)
Zn2N_b N39 C122 C123 . . -178(2)
Zn2N_b N39 C126 C125 . . 176(2)
Zn3N_c N39 C122 C123 . . -161(4)
Zn3N_c N39 C126 C125 . . 170(3)
C289_a C290_a C291_a C292_a . . -51(2)
C289_a C290_a C298_a C297_a . . 159.9(14)
C289_a C290_a C298_a C299_a . . -73.1(19)
C289_a O1_a C295_a O2_a . . 8(3)
C289_a O1_a C295_a C296_a . . -173.4(14)
C290_a C289_a C294_a C293_a . . -50.5(19)
C290_a C289_a O1_a C295_a . . 102.5(16)
C290_a C291_a C292_a C293_a . . 50(2)
C291_a C290_a C298_a C297_a . . -69.7(19)
C291_a C290_a C298_a C299_a . . 57(2)
C291_a C292_a C293_a C294_a . . -49(2)
C291_a C292_a C293_a C300_a . . -178.1(17)
C292_a C293_a C294_a C289_a . . 50(2)
C294_a C289_a C290_a C291_a . . 49.1(18)
C294_a C289_a C290_a C298_a . . -178.4(13)
C294_a C289_a O1_a C295_a . . -134.0(14)
O1_a C289_a C290_a C291_a . . 169.8(13)
O1_a C289_a C290_a C298_a . . -57.7(17)
O1_a C289_a C294_a C293_a . . -174.0(13)
C298_a C290_a C291_a C292_a . . 178.7(15)
C300_a C293_a C294_a C289_a . . 177.7(15)
C301_a C302_a C303_a C304_a . . -49(3)
C301_a C302_a C310_a C309_a . . 176.7(19)
C301_a C302_a C310_a C311_a . . -52(3)
C301_a O3_a C307_a O4_a . . 9(5)
C301_a O3_a C307_a C308_a . . -178(2)
C302_a C301_a C306_a C305_a . . -60(3)
C302_a C301_a O3_a C307_a . . 148(2)
C302_a C303_a C304_a C305_a . . 55(3)
C303_a C302_a C310_a C309_a . . -58(3)
C303_a C302_a C310_a C311_a . . 73(3)
C303_a C304_a C305_a C306_a . . -59(3)
C303_a C304_a C305_a C312_a . . -179(2)
C304_a C305_a C306_a C301_a . . 55(3)
C306_a C301_a C302_a C303_a . . 59(3)
C306_a C301_a C302_a C310_a . . -172(2)
C306_a C301_a O3_a C307_a . . -87(3)
O3_a C301_a C302_a C303_a . . 176.9(17)
O3_a C301_a C302_a C310_a . . -54(2)
O3_a C301_a C306_a C305_a . . -176.0(18)
C310_a C302_a C303_a C304_a . . 179(2)
C312_a C305_a C306_a C301_a . . 180(2)
C313_a C314_a C315_a C316_a . . -53(3)
C313_a C314_a C322_a C321_a . . 158(2)
C313_a C314_a C322_a C323_a . . -74(2)
C313_a O5_a C319_a O6_a . . 3(2)
C313_a O5_a C319_a C320_a . . -172.0(14)
C314_a C313_a C318_a C317_a . . -55(2)
C314_a C313_a O5_a C319_a . . 153.4(15)
C314_a C315_a C316_a C317_a . . 51(3)
C315_a C314_a C322_a C321_a . . -76(3)
C315_a C314_a C322_a C323_a . . 53(3)
C315_a C316_a C317_a C318_a . . -50(3)
C315_a C316_a C317_a C324_a . . -179.1(19)
C316_a C317_a C318_a C313_a . . 53(2)
C318_a C313_a C314_a C315_a . . 53(2)
C318_a C313_a C314_a C322_a . . -177.7(15)
C318_a C313_a O5_a C319_a . . -84.2(19)
O5_a C313_a C314_a C315_a . . 176.1(17)
O5_a C313_a C314_a C322_a . . -54.9(19)
O5_a C313_a C318_a C317_a . . -174.2(16)
C322_a C314_a C315_a C316_a . . 178.4(18)
C324_a C317_a C318_a C313_a . . -175.6(19)
C325_a C326_a C327_a C328_a . . -54(2)
C325_a C326_a C334_a C333_a . . 164.1(18)
C325_a C326_a C334_a C335_a . . -67.4(19)
C325_a O7_a C331_a O8_a . . -1(3)
C325_a O7_a C331_a C332_a . . 178.4(15)
C326_a C325_a C330_a C329_a . . -52(2)
C326_a C325_a O7_a C331_a . . 151.4(16)
C326_a C327_a C328_a C329_a . . 56(2)
C327_a C326_a C334_a C333_a . . -69(2)
C327_a C326_a C334_a C335_a . . 60(2)
C327_a C328_a C329_a C330_a . . -55(3)
C327_a C328_a C329_a C336_a . . -179.7(19)
C328_a C329_a C330_a C325_a . . 52(3)
C330_a C325_a C326_a C327_a . . 54(2)
C330_a C325_a C326_a C334_a . . -177.0(15)
C330_a C325_a O7_a C331_a . . -85.4(19)
O7_a C325_a C326_a C327_a . . 174.2(14)
O7_a C325_a C326_a C334_a . . -56.9(19)
O7_a C325_a C330_a C329_a . . -171.7(17)
C334_a C326_a C327_a C328_a . . 177.5(18)
C336_a C329_a C330_a C325_a . . 176.8(19)
C337_a C338_a C339_a C340_a . . -59(2)
C337_a C338_a C346_a C345_a . . 159(2)
C337_a C338_a C346_a C347_a . . -81(3)
C337_a O9_a C343_a O10_a . . 8(3)
C337_a O9_a C343_a C344_a . . -173.7(16)
C338_a C337_a C342_a C341_a . . -58(2)
C338_a C337_a O9_a C343_a . . 142.9(16)
C338_a C339_a C340_a C341_a . . 57(2)
C339_a C338_a C346_a C345_a . . -79(3)
C339_a C338_a C346_a C347_a . . 41(3)
C339_a C340_a C341_a C342_a . . -53(2)
C339_a C340_a C341_a C348_a . . -176(2)
C340_a C341_a C342_a C337_a . . 55(2)
C342_a C337_a C338_a C339_a . . 57(2)
C342_a C337_a C338_a C346_a . . -177.4(18)
C342_a C337_a O9_a C343_a . . -98.0(18)
O9_a C337_a C338_a C339_a . . 177.3(16)
O9_a C337_a C338_a C346_a . . -57(2)
O9_a C337_a C342_a C341_a . . -175.7(15)
C346_a C338_a C339_a C340_a . . 178.5(17)
C348_a C341_a C342_a C337_a . . 177.8(17)
C349_a C350_a C351_a C352_a . . -53(2)
C349_a C350_a C358_a C357_a . . 170(2)
C349_a C350_a C358_a C359_a . . -61(3)
C349_a O11_a C355_a O12_a . . -4(3)
C349_a O11_a C355_a C356_a . . 179.1(18)
C350_a C349_a C354_a C353_a . . -59(2)
C350_a C349_a O11_a C355_a . . 127.0(18)
C350_a C351_a C352_a C353_a . . 59(3)
C351_a C350_a C358_a C357_a . . -69(3)
C351_a C350_a C358_a C359_a . . 60(3)
C351_a C352_a C353_a C354_a . . -58(2)
C351_a C352_a C353_a C360_a . . -177.0(18)
C352_a C353_a C354_a C349_a . . 56(2)
C354_a C349_a C350_a C351_a . . 58(2)
C354_a C349_a C350_a C358_a . . -174.5(18)
C354_a C349_a O11_a C355_a . . -106.4(18)
O11_a C349_a C350_a C351_a . . 179.1(18)
O11_a C349_a C350_a C358_a . . -53(2)
O11_a C349_a C354_a C353_a . . 179.7(14)
C358_a C350_a C351_a C352_a . . 179(2)
C360_a C353_a C354_a C349_a . . -178.7(17)
C361_a C362_a C363_a C364_a . . -57.3(18)
C361_a C362_a C370_a C369_a . . 177.8(16)
C361_a C362_a C370_a C371_a . . -56(2)
C361_a O13_a C367_a O14_a . . -3(3)
C361_a O13_a C367_a C368_a . . 173.0(16)
C362_a C361_a C366_a C365_a . . -60.4(19)
C362_a C361_a O13_a C367_a . . 124.0(16)
C362_a C363_a C364_a C365_a . . 57.2(19)
C363_a C362_a C370_a C369_a . . -60(2)
C363_a C362_a C370_a C371_a . . 65(2)
C363_a C364_a C365_a C366_a . . -52.0(18)
C363_a C364_a C365_a C372_a . . -176.6(14)
C364_a C365_a C366_a C361_a . . 54.6(19)
C366_a C361_a C362_a C363_a . . 58.2(17)
C366_a C361_a C362_a C370_a . . -175.9(14)
C366_a C361_a O13_a C367_a . . -116.6(16)
O13_a C361_a C362_a C363_a . . 172.6(12)
O13_a C361_a C362_a C370_a . . -61.4(18)
O13_a C361_a C366_a C365_a . . -176.5(14)
C370_a C362_a C363_a C364_a . . 175.6(15)
C372_a C365_a C366_a C361_a . . 178.9(16)
C373_a C374_a C375_a C376_a . . -59(2)
C373_a C374_a C382_a C381_a . . -178(3)
C373_a C374_a C382_a C383_a . . -65(3)
C373_a O15_a C379_a O16_a . . 3(3)
C373_a O15_a C379_a C380_a . . -173.5(15)
C374_a C373_a C378_a C377_a . . -59(2)
C374_a C373_a O15_a C379_a . . 129.2(16)
C374_a C375_a C376_a C377_a . . 56(3)
C375_a C374_a C382_a C381_a . . -54(3)
C375_a C374_a C382_a C383_a . . 59(3)
C375_a C376_a C377_a C378_a . . -51(3)
C375_a C376_a C377_a C384_a . . -179(3)
C376_a C377_a C378_a C373_a . . 54(3)
C378_a C373_a C374_a C375_a . . 59(2)
C378_a C373_a C374_a C382_a . . -173.2(19)
C378_a C373_a O15_a C379_a . . -110.4(17)
O15_a C373_a C374_a C375_a . . 178.0(14)
O15_a C373_a C374_a C382_a . . -54(2)
O15_a C373_a C378_a C377_a . . -179.4(16)
C382_a C374_a C375_a C376_a . . 175.2(19)
C384_a C377_a C378_a C373_a . . -174(3)
C385_a C386_a C387_a C388_a . . -51(3)
C385_a C386_a C394_a C393_a . . 161(3)
C385_a C386_a C394_a C395_a . . -66(4)
C385_a O17_a C391_a O18_a . . 0(3)
C385_a O17_a C391_a C392_a . . -177(2)
C386_a C385_a C390_a C389_a . . -50(4)
C386_a C385_a O17_a C391_a . . 126(2)
C386_a C387_a C388_a C389_a . . 50(4)
C387_a C386_a C394_a C393_a . . -69(3)
C387_a C386_a C394_a C395_a . . 63(3)
C387_a C388_a C389_a C390_a . . -48(5)
C387_a C388_a C389_a C396_a . . -178(4)
C388_a C389_a C390_a C385_a . . 47(5)
C390_a C385_a C386_a C387_a . . 51(3)
C390_a C385_a C386_a C394_a . . -178(3)
C390_a C385_a O17_a C391_a . . -109(2)
O17_a C385_a C386_a C387_a . . 172(2)
O17_a C385_a C386_a C394_a . . -57(3)
O17_a C385_a C390_a C389_a . . -173(2)
C394_a C386_a C387_a C388_a . . 177(2)
C396_a C389_a C390_a C385_a . . 176(3)
C397_a C398_a C399_a C400_a . . -55(2)
C397_a C398_a C406_a C405_a . . 171.1(19)
C397_a C398_a C406_a C407_a . . -65(3)
C397_a O19_a C403_a O20_a . . 0(4)
C397_a O19_a C403_a C404_a . . 176(2)
C398_a C397_a C402_a C401_a . . -57(2)
C398_a C397_a O19_a C403_a . . 121(2)
C398_a C399_a C400_a C401_a . . 55(2)
C399_a C398_a C406_a C405_a . . -61(2)
C399_a C398_a C406_a C407_a . . 63(3)
C399_a C400_a C401_a C402_a . . -53(2)
C399_a C400_a C401_a C408_a . . -178.7(17)
C400_a C401_a C402_a C397_a . . 53(3)
C402_a C397_a C398_a C399_a . . 58(2)
C402_a C397_a C398_a C406_a . . -171.6(16)
C402_a C397_a O19_a C403_a . . -116(2)
O19_a C397_a C398_a C399_a . . 173.3(14)
O19_a C397_a C398_a C406_a . . -56(2)
O19_a C397_a C402_a C401_a . . -177.1(16)
C406_a C398_a C399_a C400_a . . 173.2(17)
C408_a C401_a C402_a C397_a . . -178(2)
C409_a C410_a C411_a C412_a . . -59(3)
C409_a C410_a C418_a C417_a . . 169(4)
C409_a C410_a C418_a C419_a . . -61(4)
C409_a O21_a C415_a O22_a . . 0(4)
C409_a O21_a C415_a C416_a . . -174(2)
C410_a C409_a C414_a C413_a . . -57(3)
C410_a C409_a O21_a C415_a . . 145(2)
C410_a C411_a C412_a C413_a . . 62(3)
C411_a C410_a C418_a C417_a . . -74(4)
C411_a C410_a C418_a C419_a . . 57(5)
C411_a C412_a C413_a C414_a . . -54(3)
C411_a C412_a C413_a C420_a . . -178(3)
C412_a C413_a C414_a C409_a . . 51(3)
C414_a C409_a C410_a C411_a . . 57(3)
C414_a C409_a C410_a C418_a . . -178(2)
C414_a C409_a O21_a C415_a . . -91(3)
O21_a C409_a C410_a C411_a . . 176(2)
O21_a C409_a C410_a C418_a . . -59(3)
O21_a C409_a C414_a C413_a . . -173(2)
C418_a C410_a C411_a C412_a . . 176(3)
C420_a C413_a C414_a C409_a . . 176(2)
C421_a C422_a C423_a C424_a . . -52(5)
C421_a C422_a C430_a C429_a . . 160(5)
C421_a C422_a C430_a C431_a . . -78(5)
C421_a O23_a C427_a O24_a . . -6(7)
C421_a O23_a C427_a C428_a . . -168(4)
C422_a C421_a C426_a C425_a . . -43(6)
C422_a C421_a O23_a C427_a . . 152(4)
C422_a C423_a C424_a C425_a . . 55(6)
C423_a C422_a C430_a C429_a . . -67(7)
C423_a C422_a C430_a C431_a . . 55(6)
C423_a C424_a C425_a C426_a . . -48(6)
C423_a C424_a C425_a C432_a . . 173(5)
C424_a C425_a C426_a C421_a . . 43(6)
C426_a C421_a C422_a C423_a . . 45(5)
C426_a C421_a C422_a C430_a . . -176(4)
C426_a C421_a O23_a C427_a . . -84(4)
O23_a C421_a C422_a C423_a . . 164(4)
O23_a C421_a C422_a C430_a . . -57(5)
O23_a C421_a C426_a C425_a . . -163(4)
C430_a C422_a C423_a C424_a . . 175(5)
C432_a C425_a C426_a C421_a . . -180(6)
C433_a C434_a C435_a C436_a . . -43(7)
C433_a C434_a C442_a C441_a . . 171(5)
C433_a C434_a C442_a C443_a . . -65(7)
C433_a O25_a C439_a O26_a . . -37(9)
C433_a O25_a C439_a C440_a . . 102(9)
C434_a C433_a C438_a C437_a . . -50(6)
C434_a C433_a O25_a C439_a . . 172(6)
C434_a C435_a C436_a C437_a . . 43(7)
C435_a C434_a C442_a C441_a . . -54(7)
C435_a C434_a C442_a C443_a . . 70(6)
C435_a C436_a C437_a C438_a . . -44(7)
C435_a C436_a C437_a C444_a . . -165(5)
C436_a C437_a C438_a C433_a . . 48(6)
C438_a C433_a C434_a C435_a . . 46(6)
C438_a C433_a C434_a C442_a . . -179(5)
C438_a C433_a O25_a C439_a . . -57(7)
O25_a C433_a C434_a C435_a . . 174(5)
O25_a C433_a C434_a C442_a . . -51(7)
O25_a C433_a C438_a C437_a . . 178(4)
C442_a C434_a C435_a C436_a . . 180(5)
C444_a C437_a C438_a C433_a . . 166(5)
C445_a C446_a C447_a C448_a . . -48(6)
C445_a C446_a C454_a C453_a . . 86(6)
C445_a C446_a C454_a C455_a . . -30(6)
C445_a O27_a C451_a O28_a . . 12(10)
C445_a O27_a C451_a C452_a . . 176(5)
C446_a C445_a C450_a C449_a . . -47(5)
C446_a C445_a O27_a C451_a . . 143(5)
C446_a C447_a C448_a C449_a . . 43(7)
C447_a C446_a C454_a C453_a . . -147(4)
C447_a C446_a C454_a C455_a . . 97(5)
C447_a C448_a C449_a C450_a . . -37(7)
C447_a C448_a C449_a C456_a . . 178(6)
C448_a C449_a C450_a C445_a . . 39(6)
C450_a C445_a C446_a C447_a . . 50(5)
C450_a C445_a C446_a C454_a . . 173(5)
C450_a C445_a O27_a C451_a . . -95(5)
O27_a C445_a C446_a C447_a . . 165(4)
O27_a C445_a C446_a C454_a . . -72(6)
O27_a C445_a C450_a C449_a . . -166(4)
C454_a C446_a C447_a C448_a . . 176(4)
C456_a C449_a C450_a C445_a . . -177(5)
