#------------------------------------------------------------------------------
#$Date: 2017-04-25 08:39:03 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/58/1545860.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_1545860
loop_
_publ_author_name
'Hoshino, Manabu'
'Khutia, Anupam'
'Xing, Hongzhu'
'Inokuma, Yasuhide'
'Fujita, Makoto'
_publ_section_title
;
 The crystalline sponge method updated
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              139
_journal_page_last               151
_journal_paper_doi               10.1107/S2052252515024379
_journal_volume                  3
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C285 H317 I24 N48 O15 Zn12'
_chemical_formula_weight         8484.89
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.8220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.8072(2)
_cell_length_b                   14.9123(1)
_cell_length_c                   34.9062(2)
_cell_measurement_reflns_used    115687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4250
_cell_measurement_theta_min      3.7830
_cell_volume                     16430.19(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2332
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            270797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.644
_diffrn_reflns_theta_min         3.404
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.123
_exptl_absorpt_correction_T_max  0.421
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       block
_exptl_crystal_F_000             8230
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.590
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
;
 Flack x determined using 29386 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0071(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3582
_refine_ls_number_reflns         68541
_refine_ls_number_restraints     589
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0312
_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)+(0.0368P)²+27.4061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                65911
_reflns_number_total             68541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            de5035.cif
_cod_data_source_block           santonin
_cod_database_code               1545860
_shelx_shelxl_version_number     2014/7
_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   0.150
_shelx_estimated_absorpt_t_max   0.393
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.93839(17) 0.3363(4) 0.11394(16) 0.0183(10) Uani 1 1 d . . . . .
I1 I 0.95545(2) 0.40680(3) 0.01740(2) 0.02644(9) Uani 1 1 d . . . . .
Zn1 Zn 0.98081(3) 0.31435(6) 0.08095(3) 0.01839(16) Uani 1 1 d . . . . .
C2 C 0.9252(2) 0.4201(5) 0.1187(2) 0.0220(13) Uani 1 1 d . . . . .
H2 H 0.9362 0.4686 0.1070 0.026 Uiso 1 1 calc R U . . .
I2 I 1.05563(2) 0.32989(3) 0.12625(2) 0.02849(9) Uani 1 1 d . . . . .
Zn2 Zn 0.67121(3) 0.79335(6) 0.15206(3) 0.02408(19) Uani 1 1 d . . . . .
C3 C 0.8962(2) 0.4381(5) 0.1399(2) 0.0211(12) Uani 1 1 d . . . . .
H3 H 0.8874 0.4979 0.1425 0.025 Uiso 1 1 calc R U . . .
I3 I 0.70751(2) 0.90029(4) 0.11492(2) 0.04349(13) Uani 1 1 d . . . . .
Zn3 Zn 0.81949(2) 0.05258(6) 0.36222(2) 0.01588(15) Uani 1 1 d . . . . .
C4 C 0.88019(19) 0.3673(4) 0.15738(18) 0.0167(11) Uani 1 1 d . . . . .
I4 I 0.64077(2) 0.82307(4) 0.21031(2) 0.04038(13) Uani 1 1 d . . . . .
Zn4 Zn 0.98981(3) 0.77396(6) 0.58766(3) 0.01888(16) Uani 1 1 d . . . . .
C5 C 0.8943(2) 0.2805(5) 0.1527(2) 0.0266(14) Uani 1 1 d . . . . .
H5 H 0.8842 0.2305 0.1643 0.032 Uiso 1 1 calc R U . . .
I5 I 0.75273(2) 0.04586(4) 0.38468(2) 0.02870(9) Uani 1 1 d . . . . .
Zn5 Zn 1.17471(2) 0.03392(6) 0.65542(2) 0.01557(15) Uani 1 1 d . . . . .
C6 C 0.9232(2) 0.2693(5) 0.1307(2) 0.0246(14) Uani 1 1 d . . . . .
H6 H 0.9327 0.2103 0.1275 0.030 Uiso 1 1 calc R U . . .
I6 I 0.85712(2) -0.08676(3) 0.34560(2) 0.02499(9) Uani 1 1 d . . . . .
Zn6 Zn 0.67739(2) 1.26647(6) 0.62028(3) 0.01820(16) Uani 1 1 d . . . . .
N7 N 0.71237(17) 0.6839(4) 0.16686(18) 0.0206(11) Uani 1 1 d . . . . .
I7 I 1.05991(2) 0.80375(4) 0.63906(2) 0.03374(11) Uani 1 1 d . . . . .
Zn7 Zn 0.30762(3) 1.23771(6) 0.36796(2) 0.01898(16) Uani 1 1 d . . . . .
C8 C 0.7325(2) 0.6566(5) 0.1406(2) 0.0236(13) Uani 1 1 d . . . . .
H8 H 0.7283 0.6887 0.1164 0.028 Uiso 1 1 calc R U . . .
I8 I 0.96416(2) 0.87720(3) 0.52737(2) 0.02618(9) Uani 1 1 d . . . . .
Zn8 Zn 0.48092(3) 0.50521(6) 0.58652(3) 0.01880(16) Uani 1 1 d . . . . .
C9 C 0.7593(2) 0.5830(5) 0.1475(2) 0.0219(13) Uani 1 1 d . . . . .
H9 H 0.7734 0.5650 0.1283 0.026 Uiso 1 1 calc R U . . .
I9 I 1.13893(2) 0.01101(3) 0.71087(2) 0.02183(8) Uani 1 1 d . . . . .
Zn9 Zn 0.30628(3) 0.76691(6) 0.86862(2) 0.01876(17) Uani 1 1 d . . . . .
C10 C 0.76524(18) 0.5363(4) 0.18288(18) 0.0169(12) Uani 1 1 d . . . . .
I10 I 1.21147(2) -0.08452(3) 0.62446(2) 0.02774(9) Uani 1 1 d . . . . .
Zn10 Zn 0.17500(2) 0.55409(6) 0.11952(2) 0.01683(16) Uani 1 1 d . . . . .
C11 C 0.7441(2) 0.5646(4) 0.21033(19) 0.0198(12) Uani 1 1 d . . . . .
H11 H 0.7475 0.5337 0.2348 0.024 Uiso 1 1 calc R U . . .
I11 I 0.69150(2) 1.32497(3) 0.55607(2) 0.03257(10) Uani 1 1 d . . . . .
Zn11 Zn 0.49022(3) 1.04434(7) 0.08388(3) 0.0278(2) Uani 1 1 d . . . . .
C12 C 0.71791(19) 0.6389(5) 0.20107(19) 0.0193(12) Uani 1 1 d . . . . .
H12 H 0.7034 0.6586 0.2197 0.023 Uiso 1 1 calc R U . . .
I12 I 0.67484(2) 1.37322(3) 0.67500(2) 0.03312(11) Uani 1 1 d . . . . .
Zn12 Zn -0.19985(3) 0.58765(6) -0.12899(2) 0.01772(16) Uani 1 1 d . . . . .
N13 N 0.81339(17) 0.1401(4) 0.31472(15) 0.0177(10) Uani 1 1 d . . . . .
I13 I 0.23792(2) 1.22831(3) 0.38531(2) 0.02769(9) Uani 1 1 d . . . . .
C14 C 0.8409(2) 0.1332(5) 0.2930(2) 0.0296(16) Uani 1 1 d . . . . .
H14 H 0.8612 0.0863 0.2990 0.036 Uiso 1 1 calc R U . . .
I14 I 0.34130(2) 1.38464(3) 0.35487(2) 0.03072(10) Uani 1 1 d . . . . .
C15 C 0.8413(2) 0.1908(6) 0.2624(2) 0.0311(16) Uani 1 1 d . . . . .
H15 H 0.8607 0.1823 0.2469 0.037 Uiso 1 1 calc R U . . .
I15 I 0.45232(2) 0.39826(3) 0.52803(2) 0.02811(9) Uani 1 1 d . . . . .
C16 C 0.81263(18) 0.2619(4) 0.25465(17) 0.0153(11) Uani 1 1 d . . . . .
I16 I 0.55352(2) 0.47646(3) 0.63474(2) 0.03072(10) Uani 1 1 d . . . . .
C17 C 0.7838(2) 0.2694(5) 0.27693(19) 0.0203(12) Uani 1 1 d . . . . .
H17 H 0.7635 0.3164 0.2719 0.024 Uiso 1 1 calc R U . . .
I17 I 0.34016(2) 0.91321(3) 0.85442(2) 0.03071(10) Uani 1 1 d . . . . .
C18 C 0.7850(2) 0.2067(4) 0.30686(18) 0.0190(12) Uani 1 1 d . . . . .
H18 H 0.7651 0.2115 0.3221 0.023 Uiso 1 1 calc R U . . .
I18 I 0.23744(2) 0.75298(4) 0.88776(2) 0.03206(11) Uani 1 1 d . . . . .
C19 C 0.84796(19) 0.3799(4) 0.17944(18) 0.0164(11) Uani 1 1 d . . . . .
I19 I 0.18092(2) 0.51669(4) 0.04942(2) 0.03452(11) Uani 1 1 d . . . . .
N20 N 0.82367(16) 0.4535(4) 0.17169(15) 0.0169(10) Uani 1 1 d . . . . .
I20 I 0.17772(2) 0.43566(4) 0.17080(2) 0.03725(12) Uani 1 1 d . . . . .
C21 C 0.79305(19) 0.4561(4) 0.19023(17) 0.0154(11) Uani 1 1 d . . . . .
I21 I 0.46468(2) 0.95003(4) 0.02095(2) 0.03727(11) Uani 1 1 d . . . . .
N22 N 0.78612(15) 0.3947(4) 0.21582(14) 0.0146(9) Uani 1 1 d . . . . .
I22 I 0.56253(2) 1.02592(4) 0.13325(2) 0.04490(14) Uani 1 1 d . . . . .
C23 C 0.81475(18) 0.3272(4) 0.22331(17) 0.0155(11) Uani 1 1 d . . . . .
I23 I -0.27062(2) 0.61250(4) -0.11501(2) 0.02928(10) Uani 1 1 d . . . . .
N24 N 0.84553(16) 0.3165(4) 0.20570(15) 0.0168(10) Uani 1 1 d . . . . .
I24 I -0.17174(2) 0.43390(3) -0.14144(2) 0.02647(9) Uani 1 1 d . . . . .
N25 N 0.86300(16) 0.1172(4) 0.40811(15) 0.0173(10) Uani 1 1 d . . . . .
C26 C 0.8928(2) 0.0693(4) 0.4340(2) 0.0223(13) Uani 1 1 d . . . . .
H26 H 0.8943 0.0065 0.4300 0.027 Uiso 1 1 calc R U . . .
C27 C 0.9214(2) 0.1085(5) 0.4661(2) 0.0230(14) Uani 1 1 d . . . . .
H27 H 0.9424 0.0732 0.4838 0.028 Uiso 1 1 calc R U . . .
C28 C 0.91902(18) 0.1993(4) 0.47215(17) 0.0144(11) Uani 1 1 d . . . . .
C29 C 0.8882(2) 0.2494(4) 0.4463(2) 0.0203(13) Uani 1 1 d . . . . .
H29 H 0.8857 0.3120 0.4501 0.024 Uiso 1 1 calc R U . . .
C30 C 0.8608(2) 0.2049(5) 0.41423(19) 0.0211(13) Uani 1 1 d . . . . .
H30 H 0.8396 0.2387 0.3960 0.025 Uiso 1 1 calc R U . . .
N31 N 0.98344(17) 0.6402(4) 0.57246(16) 0.0172(10) Uani 1 1 d . . . . .
C32 C 0.9548(2) 0.6099(5) 0.53987(19) 0.0201(12) Uani 1 1 d . . . . .
H32 H 0.9364 0.6515 0.5230 0.024 Uiso 1 1 calc R U . . .
C33 C 0.9513(2) 0.5198(5) 0.53000(19) 0.0192(12) Uani 1 1 d . . . . .
H33 H 0.9306 0.5004 0.5068 0.023 Uiso 1 1 calc R U . . .
C34 C 0.97814(18) 0.4576(4) 0.55414(18) 0.0151(11) Uani 1 1 d . . . . .
C35 C 1.0072(2) 0.4903(5) 0.58848(19) 0.0219(13) Uani 1 1 d . . . . .
H35 H 1.0258 0.4503 0.6062 0.026 Uiso 1 1 calc R U . . .
C36 C 1.0087(2) 0.5807(5) 0.5963(2) 0.0215(13) Uani 1 1 d . . . . .
H36 H 1.0285 0.6020 0.6197 0.026 Uiso 1 1 calc R U . . .
N37 N 1.12608(16) 0.0929(4) 0.61238(15) 0.0162(10) Uani 1 1 d . . . . .
C38 C 1.0901(2) 0.0466(4) 0.59592(19) 0.0202(12) Uani 1 1 d . . . . .
H38 H 1.0902 -0.0167 0.5991 0.024 Uiso 1 1 calc R U . . .
C39 C 1.05310(19) 0.0880(4) 0.57467(18) 0.0179(12) Uani 1 1 d . . . . .
H39 H 1.0286 0.0537 0.5626 0.021 Uiso 1 1 calc R U . . .
C40 C 1.05262(19) 0.1804(4) 0.57142(17) 0.0157(11) Uani 1 1 d . . . . .
C41 C 1.0898(2) 0.2279(5) 0.58713(19) 0.0205(12) Uani 1 1 d . . . . .
H41 H 1.0906 0.2912 0.5841 0.025 Uiso 1 1 calc R U . . .
C42 C 1.1255(2) 0.1814(5) 0.60718(19) 0.0199(12) Uani 1 1 d . . . . .
H42 H 1.1510 0.2140 0.6178 0.024 Uiso 1 1 calc R U . . .
C43 C 0.95138(18) 0.2426(4) 0.50549(17) 0.0142(11) Uani 1 1 d . . . . .
N44 N 0.94628(15) 0.3285(4) 0.51455(15) 0.0144(9) Uani 1 1 d . . . . .
C45 C 0.97788(19) 0.3616(4) 0.54382(17) 0.0143(11) Uani 1 1 d . . . . .
N46 N 1.01195(16) 0.3156(4) 0.56396(15) 0.0154(10) Uani 1 1 d . . . . .
C47 C 1.01346(18) 0.2309(4) 0.55183(17) 0.0145(11) Uani 1 1 d . . . . .
N48 N 0.98436(17) 0.1907(4) 0.52327(15) 0.0158(10) Uani 1 1 d . . . . .
N49 N 0.94376(17) 0.7918(4) 0.61736(17) 0.0208(11) Uani 1 1 d . . . . .
C50 C 0.9304(3) 0.8761(5) 0.6201(2) 0.0281(15) Uani 1 1 d . . . . .
H50 H 0.9420 0.9232 0.6080 0.034 Uiso 1 1 calc R U . . .
C51 C 0.9008(2) 0.8965(5) 0.6398(2) 0.0265(14) Uani 1 1 d . . . . .
H51 H 0.8917 0.9567 0.6410 0.032 Uiso 1 1 calc R U . . .
C52 C 0.88412(19) 0.8289(5) 0.65802(18) 0.0186(12) Uani 1 1 d . . . . .
C53 C 0.8975(2) 0.7413(5) 0.6548(2) 0.0266(14) Uani 1 1 d . . . . .
H53 H 0.8866 0.6930 0.6667 0.032 Uiso 1 1 calc R U . . .
C54 C 0.9270(2) 0.7262(5) 0.6340(2) 0.0255(14) Uani 1 1 d . . . . .
H54 H 0.9357 0.6663 0.6313 0.031 Uiso 1 1 calc R U . . .
N55 N 0.71937(16) 1.1641(3) 0.64294(16) 0.0161(10) Uani 1 1 d . . . . .
C56 C 0.74231(19) 1.1271(5) 0.62091(19) 0.0200(12) Uani 1 1 d . . . . .
H56 H 0.7404 1.1516 0.5954 0.024 Uiso 1 1 calc R U . . .
C57 C 0.76841(18) 1.0553(5) 0.63363(19) 0.0196(12) Uani 1 1 d . . . . .
H57 H 0.7846 1.0310 0.6173 0.023 Uiso 1 1 calc R U . . .
C58 C 0.77086(18) 1.0184(4) 0.67085(18) 0.0154(11) Uani 1 1 d . . . . .
C59 C 0.74732(19) 1.0569(5) 0.69430(19) 0.0191(12) Uani 1 1 d . . . . .
H59 H 0.7484 1.0331 0.7198 0.023 Uiso 1 1 calc R U . . .
C60 C 0.72242(19) 1.1301(5) 0.67962(19) 0.0189(12) Uani 1 1 d . . . . .
H60 H 0.7069 1.1578 0.6957 0.023 Uiso 1 1 calc R U . . .
N61 N 0.80328(18) 0.6620(4) 0.82188(15) 0.0192(11) Uani 1 1 d . . . . .
C62 C 0.8391(2) 0.6602(5) 0.8110(2) 0.0260(15) Uani 1 1 d . . . . .
H62 H 0.8619 0.6246 0.8260 0.031 Uiso 1 1 calc R U . . .
C63 C 0.8444(2) 0.7083(5) 0.7788(2) 0.0237(14) Uani 1 1 d . . . . .
H63 H 0.8704 0.7055 0.7718 0.028 Uiso 1 1 calc R U . . .
C64 C 0.81117(19) 0.7608(4) 0.75678(17) 0.0157(11) Uani 1 1 d . . . . .
C65 C 0.77370(19) 0.7615(4) 0.76817(18) 0.0182(12) Uani 1 1 d . . . . .
H65 H 0.7502 0.7961 0.7537 0.022 Uiso 1 1 calc R U . . .
C66 C 0.7710(2) 0.7116(4) 0.80066(18) 0.0176(12) Uani 1 1 d . . . . .
H66 H 0.7453 0.7125 0.8082 0.021 Uiso 1 1 calc R U . . .
C67 C 0.85183(19) 0.8503(4) 0.67892(18) 0.0163(11) Uani 1 1 d . . . . .
N68 N 0.82897(16) 0.9242(4) 0.66706(15) 0.0166(10) Uani 1 1 d . . . . .
C69 C 0.79824(18) 0.9388(4) 0.68476(17) 0.0136(11) Uani 1 1 d . . . . .
N70 N 0.79043(16) 0.8875(4) 0.71334(15) 0.0165(10) Uani 1 1 d . . . . .
C71 C 0.81679(18) 0.8170(4) 0.72405(17) 0.0163(11) Uani 1 1 d . . . . .
N72 N 0.84770(17) 0.7957(4) 0.70788(15) 0.0179(10) Uani 1 1 d . . . . .
N73 N 0.62143(16) 1.1953(4) 0.60109(17) 0.0180(10) Uani 1 1 d . . . . .
C74 C 0.5838(2) 1.2374(4) 0.5893(2) 0.0213(13) Uani 1 1 d . . . . .
H74 H 0.5827 1.3003 0.5932 0.026 Uiso 1 1 calc R U . . .
C75 C 0.54666(19) 1.1921(5) 0.5717(2) 0.0210(13) Uani 1 1 d . . . . .
H75 H 0.5206 1.2235 0.5630 0.025 Uiso 1 1 calc R U . . .
C76 C 0.54829(19) 1.0993(5) 0.56698(18) 0.0180(12) Uani 1 1 d . . . . .
C77 C 0.5869(2) 1.0556(5) 0.5795(2) 0.0242(14) Uani 1 1 d . . . . .
H77 H 0.5888 0.9925 0.5766 0.029 Uiso 1 1 calc R U . . .
C78 C 0.6225(2) 1.1061(5) 0.5963(2) 0.0246(14) Uani 1 1 d . . . . .
H78 H 0.6490 1.0763 0.6048 0.030 Uiso 1 1 calc R U . . .
N79 N 0.35288(16) 1.1690(4) 0.41098(16) 0.0182(10) Uani 1 1 d . . . . .
C80 C 0.3810(2) 1.2153(5) 0.4392(2) 0.0248(14) Uani 1 1 d . . . . .
H80 H 0.3797 1.2790 0.4388 0.030 Uiso 1 1 calc R U . . .
C81 C 0.4120(2) 1.1737(5) 0.4688(2) 0.0252(14) Uani 1 1 d . . . . .
H81 H 0.4316 1.2081 0.4883 0.030 Uiso 1 1 calc R U . . .
C82 C 0.41379(19) 1.0801(4) 0.46966(19) 0.0170(12) Uani 1 1 d . . . . .
C83 C 0.38431(19) 1.0319(4) 0.44125(19) 0.0184(12) Uani 1 1 d . . . . .
H83 H 0.3845 0.9682 0.4415 0.022 Uiso 1 1 calc R U . . .
C84 C 0.3542(2) 1.0793(5) 0.41215(19) 0.0213(13) Uani 1 1 d . . . . .
H84 H 0.3340 1.0466 0.3925 0.026 Uiso 1 1 calc R U . . .
N85 N 0.47832(17) 0.6360(4) 0.56625(18) 0.0198(11) Uani 1 1 d . . . . .
C86 C 0.5090(2) 0.6923(5) 0.5849(3) 0.0347(18) Uani 1 1 d . . . . .
H86 H 0.5315 0.6697 0.6060 0.042 Uiso 1 1 calc R U . . .
C87 C 0.5095(2) 0.7816(5) 0.5750(3) 0.0338(18) Uani 1 1 d . . . . .
H87 H 0.5323 0.8190 0.5887 0.041 Uiso 1 1 calc R U . . .
C88 C 0.47660(19) 0.8164(4) 0.5450(2) 0.0192(12) Uani 1 1 d . . . . .
C89 C 0.4450(2) 0.7580(5) 0.5249(2) 0.0222(13) Uani 1 1 d . . . . .
H89 H 0.4223 0.7789 0.5036 0.027 Uiso 1 1 calc R U . . .
C90 C 0.4470(2) 0.6687(5) 0.5364(2) 0.0229(13) Uani 1 1 d . . . . .
C91 C 0.51015(18) 1.0466(4) 0.54699(19) 0.0174(12) Uani 1 1 d . . . . .
N92 N 0.47936(16) 1.0886(4) 0.51998(16) 0.0171(10) Uani 1 1 d . . . . .
C93 C 0.44746(18) 1.0349(4) 0.50071(18) 0.0173(12) Uani 1 1 d . . . . .
N94 N 0.44434(16) 0.9471(4) 0.50647(17) 0.0182(10) Uani 1 1 d . . . . .
C95 C 0.47653(18) 0.9130(5) 0.53514(18) 0.0177(11) Uani 1 1 d . . . . .
N96 N 0.50992(16) 0.9600(4) 0.55639(17) 0.0184(10) Uani 1 1 d . . . . .
N97 N 0.43815(15) 0.4973(4) 0.61987(16) 0.0169(10) Uani 1 1 d . . . . .
C98 C 0.42755(19) 0.4146(5) 0.6289(2) 0.0213(12) Uani 1 1 d . . . . .
H98 H 0.4406 0.3642 0.6205 0.026 Uiso 1 1 calc R U . . .
C99 C 0.3981(2) 0.4010(4) 0.65012(19) 0.0201(12) Uani 1 1 d . . . . .
H99 H 0.3911 0.3418 0.6561 0.024 Uiso 1 1 calc R U . . .
C100 C 0.37901(18) 0.4738(4) 0.66263(18) 0.0168(11) Uani 1 1 d . . . . .
C101 C 0.3912(2) 0.5587(5) 0.6541(2) 0.0240(13) Uani 1 1 d . . . . .
H101 H 0.3795 0.6102 0.6631 0.029 Uiso 1 1 calc R U . . .
C102 C 0.4203(2) 0.5680(5) 0.6327(2) 0.0235(13) Uani 1 1 d . . . . .
H102 H 0.4281 0.6266 0.6267 0.028 Uiso 1 1 calc R U . . .
N103 N 0.30437(17) 0.6839(4) 0.82065(16) 0.0211(11) Uani 1 1 d . . . . .
C104 C 0.2744(2) 0.6220(5) 0.8072(2) 0.0227(13) Uani 1 1 d . . . . .
H104 H 0.2522 0.6170 0.8198 0.027 Uiso 1 1 calc R U . . .
C105 C 0.2741(2) 0.5650(5) 0.7760(2) 0.0218(13) Uani 1 1 d . . . . .
H105 H 0.2521 0.5220 0.7672 0.026 Uiso 1 1 calc R U . . .
C106 C 0.3065(2) 0.5719(4) 0.75768(19) 0.0192(12) Uani 1 1 d . . . . .
C107 C 0.3372(3) 0.6372(7) 0.7713(3) 0.047(3) Uani 1 1 d . . . . .
H107 H 0.3594 0.6447 0.7589 0.056 Uiso 1 1 calc R U . . .
C108 C 0.3352(3) 0.6907(7) 0.8026(3) 0.046(2) Uani 1 1 d . . . . .
H108 H 0.3567 0.7343 0.8119 0.055 Uiso 1 1 calc R U . . .
N109 N 0.21590(15) 0.1423(4) 0.67015(15) 0.0148(10) Uani 1 1 d . . . . .
C110 C 0.21470(19) 0.1974(5) 0.70042(18) 0.0180(12) Uani 1 1 d . . . . .
H110 H 0.1966 0.1828 0.7167 0.022 Uiso 1 1 calc R U . . .
C111 C 0.2391(2) 0.2751(5) 0.70866(18) 0.0187(12) Uani 1 1 d . . . . .
H111 H 0.2376 0.3128 0.7302 0.022 Uiso 1 1 calc R U . . .
C112 C 0.26574(18) 0.2972(4) 0.68518(17) 0.0146(11) Uani 1 1 d . . . . .
C113 C 0.2667(2) 0.2397(5) 0.6538(2) 0.0236(13) Uani 1 1 d . . . . .
H113 H 0.2844 0.2527 0.6371 0.028 Uiso 1 1 calc R U . . .
C114 C 0.2416(2) 0.1634(5) 0.6475(2) 0.0229(13) Uani 1 1 d . . . . .
H114 H 0.2426 0.1246 0.6262 0.027 Uiso 1 1 calc R U . . .
C115 C 0.34608(18) 0.4606(4) 0.68381(17) 0.0159(11) Uani 1 1 d . . . . .
N116 N 0.34123(16) 0.5236(4) 0.70886(15) 0.0185(10) Uani 1 1 d . . . . .
C117 C 0.31019(19) 0.5091(4) 0.72564(18) 0.0167(11) Uani 1 1 d . . . . .
N118 N 0.28311(16) 0.4396(4) 0.71783(15) 0.0172(10) Uani 1 1 d . . . . .
C119 C 0.29204(18) 0.3794(4) 0.69315(17) 0.0147(11) Uani 1 1 d . . . . .
N120 N 0.32383(16) 0.3839(4) 0.67598(15) 0.0158(10) Uani 1 1 d . . . . .
N121 N 0.35251(17) 0.7061(4) 0.91323(16) 0.0202(11) Uani 1 1 d . . . . .
C122 C 0.3820(3) 0.7545(5) 0.9394(3) 0.0351(19) Uani 1 1 d . . . . .
H122 H 0.3819 0.8178 0.9365 0.042 Uiso 1 1 calc R U . . .
C123 C 0.4123(3) 0.7156(5) 0.9703(3) 0.037(2) Uani 1 1 d . . . . .
H123 H 0.4332 0.7514 0.9879 0.044 Uiso 1 1 calc R U . . .
C124 C 0.41171(19) 0.6235(5) 0.9752(2) 0.0206(13) Uani 1 1 d . . . . .
C125 C 0.3813(2) 0.5734(5) 0.9490(2) 0.0253(14) Uani 1 1 d . . . . .
H125 H 0.3801 0.5101 0.9518 0.030 Uiso 1 1 calc R U . . .
C126 C 0.3523(2) 0.6182(5) 0.9183(2) 0.0261(14) Uani 1 1 d . . . . .
H126 H 0.3313 0.5838 0.9000 0.031 Uiso 1 1 calc R U . . .
N127 N 0.4818(2) 0.1795(4) 1.0694(2) 0.0271(13) Uani 1 1 d . . . . .
C128 C 0.4499(3) 0.2120(7) 1.0411(4) 0.052(3) Uani 1 1 d . . . . .
H128 H 0.4295 0.1712 1.0261 0.063 Uiso 1 1 calc R U . . .
C129 C 0.4445(3) 0.3024(6) 1.0323(3) 0.047(3) Uani 1 1 d . . . . .
H129 H 0.4208 0.3228 1.0119 0.056 Uiso 1 1 calc R U . . .
C130 C 0.4738(2) 0.3616(5) 1.0532(2) 0.0235(13) Uani 1 1 d . . . . .
C131 C 0.5075(4) 0.3285(6) 1.0812(4) 0.068(4) Uani 1 1 d . . . . .
H131 H 0.5290 0.3678 1.0956 0.082 Uiso 1 1 calc R U . . .
C132 C 0.5105(4) 0.2376(7) 1.0886(4) 0.060(3) Uani 1 1 d . . . . .
H132 H 0.5343 0.2158 1.1085 0.072 Uiso 1 1 calc R U . . .
N133 N 0.61944(18) 0.7326(4) 1.11306(18) 0.0245(12) Uani 1 1 d . . . . .
C134 C 0.6175(3) 0.6434(5) 1.1135(3) 0.049(3) Uani 1 1 d . . . . .
H134 H 0.6421 0.6106 1.1269 0.059 Uiso 1 1 calc R U . . .
C135 C 0.5808(3) 0.5969(6) 1.0951(3) 0.050(3) Uani 1 1 d . . . . .
H135 H 0.5804 0.5332 1.0960 0.060 Uiso 1 1 calc R U . . .
C136 C 0.5452(2) 0.6431(5) 1.0755(2) 0.0248(14) Uani 1 1 d . . . . .
C137 C 0.5477(2) 0.7358(5) 1.0741(2) 0.0288(16) Uani 1 1 d . . . . .
H137 H 0.5238 0.7702 1.0603 0.035 Uiso 1 1 calc R U . . .
C138 C 0.5857(2) 0.7774(5) 1.0932(2) 0.0291(16) Uani 1 1 d . . . . .
H138 H 0.5874 0.8409 1.0918 0.035 Uiso 1 1 calc R U . . .
C139 C 0.44469(19) 0.5810(5) 1.0080(2) 0.0200(13) Uani 1 1 d . . . . .
N140 N 0.44052(17) 0.4932(4) 1.01520(18) 0.0223(11) Uani 1 1 d . . . . .
C141 C 0.4724(2) 0.4606(5) 1.0449(2) 0.0212(13) Uani 1 1 d . . . . .
N142 N 0.50489(18) 0.5076(4) 1.06661(18) 0.0240(12) Uani 1 1 d . . . . .
C143 C 0.5064(2) 0.5923(5) 1.0556(2) 0.0227(13) Uani 1 1 d . . . . .
N144 N 0.47707(17) 0.6334(4) 1.02644(17) 0.0211(11) Uani 1 1 d . . . . .
N145 N 0.30868(18) 1.1582(4) 0.31965(16) 0.0198(11) Uani 1 1 d . . . . .
C146 C 0.2756(2) 1.1103(5) 0.29828(19) 0.0185(12) Uani 1 1 d . . . . .
H146 H 0.2496 1.1132 0.3052 0.022 Uiso 1 1 calc R U . . .
C147 C 0.2779(2) 1.0573(4) 0.26678(19) 0.0183(12) Uani 1 1 d . . . . .
H147 H 0.2541 1.0232 0.2526 0.022 Uiso 1 1 calc R U . . .
C148 C 0.3153(2) 1.0542(5) 0.25591(19) 0.0210(13) Uani 1 1 d . . . . .
C149 C 0.3497(2) 1.1046(6) 0.2774(2) 0.0282(15) Uani 1 1 d . . . . .
H149 H 0.3757 1.1042 0.2705 0.034 Uiso 1 1 calc R U . . .
C150 C 0.3450(2) 1.1551(6) 0.3091(2) 0.0309(16) Uani 1 1 d . . . . .
H150 H 0.3684 1.1891 0.3240 0.037 Uiso 1 1 calc R U . . .
N151 N 0.21811(17) 0.6536(4) 0.14350(17) 0.0193(11) Uani 1 1 d . . . . .
C152 C 0.2219(2) 0.6882(5) 0.17970(19) 0.0213(13) Uani 1 1 d . . . . .
H152 H 0.2056 0.6633 0.1958 0.026 Uiso 1 1 calc R U . . .
C153 C 0.2489(2) 0.7596(5) 0.19429(19) 0.0201(12) Uani 1 1 d . . . . .
H153 H 0.2510 0.7832 0.2200 0.024 Uiso 1 1 calc R U . . .
C154 C 0.27282(19) 0.7958(4) 0.17110(18) 0.0174(12) Uani 1 1 d . . . . .
C155 C 0.2700(2) 0.7577(5) 0.1343(2) 0.0248(14) Uani 1 1 d . . . . .
H155 H 0.2868 0.7799 0.1181 0.030 Uiso 1 1 calc R U . . .
C156 C 0.2424(2) 0.6866(5) 0.1214(2) 0.0252(14) Uani 1 1 d . . . . .
H156 H 0.2405 0.6605 0.0962 0.030 Uiso 1 1 calc R U . . .
N157 N 0.44498(19) 1.0221(5) 0.11398(18) 0.0267(12) Uani 1 1 d . . . . .
C158 C 0.4372(3) 1.0803(6) 0.1399(3) 0.041(2) Uani 1 1 d . . . . .
H158 H 0.4524 1.1352 0.1441 0.050 Uiso 1 1 calc R U . . .
C159 C 0.4077(3) 1.0644(6) 0.1613(3) 0.041(2) Uani 1 1 d . . . . .
H159 H 0.4033 1.1071 0.1799 0.049 Uiso 1 1 calc R U . . .
C160 C 0.3851(2) 0.9852(5) 0.1547(2) 0.0226(13) Uani 1 1 d . . . . .
C161 C 0.3936(3) 0.9239(6) 0.1280(3) 0.0355(18) Uani 1 1 d . . . . .
H161 H 0.3792 0.8680 0.1234 0.043 Uiso 1 1 calc R U . . .
C162 C 0.4230(3) 0.9453(6) 0.1082(3) 0.0353(17) Uani 1 1 d . . . . .
H162 H 0.4282 0.9035 0.0895 0.042 Uiso 1 1 calc R U . . .
C163 C 0.3203(2) 0.9960(5) 0.22307(18) 0.0193(12) Uani 1 1 d . . . . .
N164 N 0.29330(17) 0.9270(4) 0.21278(16) 0.0200(11) Uani 1 1 d . . . . .
C165 C 0.30024(19) 0.8759(5) 0.18379(18) 0.0184(12) Uani 1 1 d . . . . .
N166 N 0.32924(17) 0.8911(4) 0.16445(16) 0.0206(11) Uani 1 1 d . . . . .
C167 C 0.3536(2) 0.9633(5) 0.17675(19) 0.0211(13) Uani 1 1 d . . . . .
N168 N 0.35106(17) 1.0164(4) 0.20640(16) 0.0215(11) Uani 1 1 d . . . . .
N169 N 0.11789(16) 0.6231(4) 0.10637(15) 0.0163(10) Uani 1 1 d . . . . .
C170 C 0.0815(2) 0.5792(5) 0.0919(2) 0.0201(12) Uani 1 1 d . . . . .
H170 H 0.0815 0.5155 0.0934 0.024 Uiso 1 1 calc R U . . .
C171 C 0.04366(19) 0.6227(4) 0.0749(2) 0.0185(12) Uani 1 1 d . . . . .
H171 H 0.0183 0.5895 0.0645 0.022 Uiso 1 1 calc R U . . .
C172 C 0.04332(19) 0.7155(4) 0.07335(18) 0.0164(11) Uani 1 1 d . . . . .
C173 C 0.0809(2) 0.7616(5) 0.0895(2) 0.0223(13) Uani 1 1 d . . . . .
H173 H 0.0814 0.8252 0.0899 0.027 Uiso 1 1 calc R U . . .
C174 C 0.1178(2) 0.7126(5) 0.1051(2) 0.0233(14) Uani 1 1 d . . . . .
H174 H 0.1438 0.7438 0.1151 0.028 Uiso 1 1 calc R U . . .
N175 N -0.15193(16) 0.6494(4) -0.08678(15) 0.0168(10) Uani 1 1 d . . . . .
C176 C -0.1182(2) 0.6030(4) -0.06511(19) 0.0210(13) Uani 1 1 d . . . . .
H176 H -0.1163 0.5408 -0.0702 0.025 Uiso 1 1 calc R U . . .
C177 C -0.0863(2) 0.6429(5) -0.0356(2) 0.0222(13) Uani 1 1 d . . . . .
H177 H -0.0628 0.6087 -0.0207 0.027 Uiso 1 1 calc R U . . .
C178 C -0.08917(18) 0.7336(4) -0.02809(17) 0.0143(11) Uani 1 1 d . . . . .
C179 C -0.1236(2) 0.7826(4) -0.05091(19) 0.0188(12) Uani 1 1 d . . . . .
H179 H -0.1260 0.8452 -0.0469 0.023 Uiso 1 1 calc R U . . .
C180 C -0.1541(2) 0.7373(5) -0.07951(19) 0.0199(12) Uani 1 1 d . . . . .
H180 H -0.1778 0.7701 -0.0948 0.024 Uiso 1 1 calc R U . . .
N181 N -0.02741(17) 1.1775(4) 0.06756(16) 0.0176(10) Uani 1 1 d . . . . .
C182 C -0.0042(2) 1.1194(5) 0.0935(2) 0.0289(15) Uani 1 1 d . . . . .
H182 H 0.0136 1.1417 0.1179 0.035 Uiso 1 1 calc R U . . .
C183 C -0.0048(2) 1.0283(5) 0.0866(2) 0.0262(15) Uani 1 1 d . . . . .
H183 H 0.0126 0.9890 0.1056 0.031 Uiso 1 1 calc R U . . .
C184 C -0.03146(19) 0.9948(4) 0.05127(19) 0.0171(12) Uani 1 1 d . . . . .
C185 C -0.0568(2) 1.0548(5) 0.02518(19) 0.0186(12) Uani 1 1 d . . . . .
H185 H -0.0762 1.0342 0.0014 0.022 Uiso 1 1 calc R U . . .
C186 C -0.0534(2) 1.1459(4) 0.0341(2) 0.0194(12) Uani 1 1 d . . . . .
H186 H -0.0703 1.1870 0.0156 0.023 Uiso 1 1 calc R U . . .
C187 C 0.00500(18) 0.7669(4) 0.05298(18) 0.0157(11) Uani 1 1 d . . . . .
N188 N -0.02369(16) 0.7259(4) 0.02357(16) 0.0164(10) Uani 1 1 d . . . . .
C189 C -0.05629(18) 0.7774(4) 0.00437(17) 0.0144(11) Uani 1 1 d . . . . .
N190 N -0.06105(16) 0.8640(3) 0.01201(15) 0.0147(9) Uani 1 1 d . . . . .
C191 C -0.03042(18) 0.8979(4) 0.04208(17) 0.0148(11) Uani 1 1 d . . . . .
N192 N 0.00261(16) 0.8519(4) 0.06430(15) 0.0160(10) Uani 1 1 d . . . . .
C201 C 0.3717(4) -0.1946(6) 0.5773(3) 0.045(2) Uani 1 1 d . . . . .
C202 C 0.3237(4) -0.1940(6) 0.5643(3) 0.045(2) Uani 1 1 d . . . . .
H202 H 0.3136 -0.2158 0.5362 0.054 Uiso 1 1 calc R U . . .
C203 C 0.3154(3) -0.0928(5) 0.5654(2) 0.0339(16) Uani 1 1 d . . . . .
H203 H 0.3197 -0.0748 0.5939 0.041 Uiso 1 1 calc R U . . .
C204 C 0.2742(3) -0.0530(6) 0.5413(3) 0.0402(19) Uani 1 1 d . . . . .
H20A H 0.2502 -0.0789 0.5496 0.048 Uiso 1 1 calc R U . . .
H20B H 0.2700 -0.0654 0.5126 0.048 Uiso 1 1 calc R U . . .
C205 C 0.2772(3) 0.0489(6) 0.5492(3) 0.0350(17) Uani 1 1 d . . . . .
H20C H 0.2780 0.0599 0.5773 0.042 Uiso 1 1 calc R U . . .
H20D H 0.2514 0.0779 0.5323 0.042 Uiso 1 1 calc R U . . .
C206 C 0.3165(2) 0.0930(5) 0.5407(2) 0.0281(15) Uani 1 1 d . . . . .
C207 C 0.3174(3) 0.1888(6) 0.5539(3) 0.0381(19) Uani 1 1 d . . . . .
H207 H 0.2927 0.2238 0.5435 0.046 Uiso 1 1 calc R U . . .
C208 C 0.3498(3) 0.2278(6) 0.5787(3) 0.046(2) Uani 1 1 d . . . . .
H208 H 0.3480 0.2893 0.5851 0.055 Uiso 1 1 calc R U . . .
C209 C 0.3891(3) 0.1774(5) 0.5968(3) 0.0352(17) Uani 1 1 d . . . . .
C210 C 0.3916(3) 0.0812(5) 0.5861(2) 0.0287(15) Uani 1 1 d . . . . .
C211 C 0.3574(2) 0.0424(5) 0.5612(2) 0.0259(14) Uani 1 1 d . . . . .
C212 C 0.3519(3) -0.0560(5) 0.5514(2) 0.0294(15) Uani 1 1 d . . . . .
H212 H 0.3451 -0.0633 0.5219 0.035 Uiso 1 1 calc R U . . .
C213 C 0.3052(5) -0.2529(8) 0.5911(4) 0.068(4) Uani 1 1 d . . . . .
H21A H 0.3152 -0.3146 0.5903 0.102 Uiso 1 1 calc R U . . .
H21B H 0.2742 -0.2516 0.5816 0.102 Uiso 1 1 calc R U . . .
H21C H 0.3143 -0.2302 0.6184 0.102 Uiso 1 1 calc R U . . .
C214 C 0.3102(2) 0.0956(6) 0.4949(2) 0.0319(16) Uani 1 1 d . . . . .
H21D H 0.2848 0.1308 0.4823 0.048 Uiso 1 1 calc R U . . .
H21E H 0.3067 0.0344 0.4843 0.048 Uiso 1 1 calc R U . . .
H21F H 0.3349 0.1234 0.4892 0.048 Uiso 1 1 calc R U . . .
C215 C 0.4335(3) 0.0403(6) 0.6058(3) 0.0346(16) Uani 1 1 d . . . . .
H21G H 0.4353 0.0280 0.6338 0.052 Uiso 1 1 calc R U . . .
H21H H 0.4562 0.0818 0.6042 0.052 Uiso 1 1 calc R U . . .
H21I H 0.4367 -0.0159 0.5923 0.052 Uiso 1 1 calc R U . . .
O216 O 0.3874(2) -0.1130(4) 0.56977(19) 0.0376(13) Uani 1 1 d . . . . .
O217 O 0.3949(3) -0.2538(5) 0.5924(3) 0.061(2) Uani 1 1 d . . . . .
O218 O 0.4189(2) 0.2127(4) 0.6211(2) 0.0511(18) Uani 1 1 d . . . . .
C219 C 0.8858(3) 0.0124(6) 0.1250(3) 0.0360(17) Uani 1 1 d . . . . .
C220 C 0.8442(3) 0.0212(5) 0.0920(2) 0.0328(16) Uani 1 1 d . . . . .
H220 H 0.8200 0.0208 0.1043 0.039 Uiso 1 1 calc R U . . .
C221 C 0.8442(2) -0.0666(5) 0.0699(2) 0.0286(15) Uani 1 1 d . . . . .
H221 H 0.8644 -0.0607 0.0531 0.034 Uiso 1 1 calc R U . . .
C222 C 0.8032(2) -0.1064(6) 0.0444(2) 0.0322(16) Uani 1 1 d . . . . .
H22A H 0.7902 -0.0658 0.0220 0.039 Uiso 1 1 calc R U . . .
H22B H 0.7829 -0.1151 0.0605 0.039 Uiso 1 1 calc R U . . .
C223 C 0.8142(3) -0.1967(6) 0.0288(2) 0.0332(16) Uani 1 1 d . . . . .
H22C H 0.8317 -0.1857 0.0102 0.040 Uiso 1 1 calc R U . . .
H22D H 0.7877 -0.2260 0.0135 0.040 Uiso 1 1 calc R U . . .
C224 C 0.8385(3) -0.2620(5) 0.0622(2) 0.0288(15) Uani 1 1 d . . . . .
C225 C 0.8506(3) -0.3432(5) 0.0428(2) 0.0354(18) Uani 1 1 d . . . . .
H225 H 0.8299 -0.3694 0.0213 0.043 Uiso 1 1 calc R U . . .
C226 C 0.8886(3) -0.3807(5) 0.0541(2) 0.0365(18) Uani 1 1 d . . . . .
H226 H 0.8938 -0.4334 0.0409 0.044 Uiso 1 1 calc R U . . .
C227 C 0.9225(3) -0.3434(5) 0.0862(2) 0.0316(16) Uani 1 1 d . . . . .
C228 C 0.9152(3) -0.2543(5) 0.1029(2) 0.0280(15) Uani 1 1 d . . . . .
C229 C 0.8768(2) -0.2172(5) 0.0908(2) 0.0248(14) Uani 1 1 d . . . . .
C230 C 0.8638(2) -0.1294(5) 0.1045(2) 0.0260(14) Uani 1 1 d . . . . .
H230 H 0.8421 -0.1415 0.1191 0.031 Uiso 1 1 calc R U . . .
C231 C 0.8422(3) 0.1071(6) 0.0677(3) 0.0387(18) Uani 1 1 d . . . . .
H23A H 0.8648 0.1065 0.0543 0.058 Uiso 1 1 calc R U . . .
H23B H 0.8458 0.1591 0.0855 0.058 Uiso 1 1 calc R U . . .
H23C H 0.8146 0.1109 0.0478 0.058 Uiso 1 1 calc R U . . .
C232 C 0.8080(3) -0.2957(6) 0.0863(2) 0.0361(18) Uani 1 1 d . . . . .
H23D H 0.7842 -0.3277 0.0685 0.054 Uiso 1 1 calc R U . . .
H23E H 0.7974 -0.2444 0.0982 0.054 Uiso 1 1 calc R U . . .
H23F H 0.8234 -0.3363 0.1074 0.054 Uiso 1 1 calc R U . . .
C233 C 0.9534(3) -0.2186(6) 0.1341(3) 0.0340(16) Uani 1 1 d . . . . .
H23G H 0.9598 -0.1577 0.1269 0.051 Uiso 1 1 calc R U . . .
H23H H 0.9779 -0.2576 0.1356 0.051 Uiso 1 1 calc R U . . .
H23I H 0.9473 -0.2173 0.1601 0.051 Uiso 1 1 calc R U . . .
O234 O 0.89716(18) -0.0758(4) 0.13023(16) 0.0303(11) Uani 1 1 d . . . . .
O235 O 0.9077(2) 0.0697(4) 0.1441(2) 0.0464(16) Uani 1 1 d . . . . .
O236 O 0.9559(2) -0.3847(4) 0.0993(2) 0.0428(15) Uani 1 1 d . . . . .
C237 C 1.0506(3) -0.1821(7) 0.2364(3) 0.045(2) Uani 1 1 d . . . . .
C238 C 1.0839(3) -0.1452(8) 0.2171(3) 0.046(2) Uani 1 1 d . . . . .
H238 H 1.1007 -0.1963 0.2107 0.056 Uiso 1 1 calc R U . . .
C239 C 1.1118(3) -0.0918(7) 0.2513(2) 0.0367(17) Uani 1 1 d . . . . .
H239 H 1.0976 -0.0334 0.2534 0.044 Uiso 1 1 calc R U . . .
C240 C 1.1579(3) -0.0740(7) 0.2536(3) 0.042(2) Uani 1 1 d . . . . .
H24A H 1.1600 -0.0359 0.2310 0.051 Uiso 1 1 calc R U . . .
H24B H 1.1728 -0.1313 0.2522 0.051 Uiso 1 1 calc R U . . .
C241 C 1.1783(3) -0.0262(7) 0.2932(3) 0.0398(19) Uani 1 1 d . . . . .
H24C H 1.1665 0.0351 0.2919 0.048 Uiso 1 1 calc R U . . .
H24D H 1.2091 -0.0204 0.2962 0.048 Uiso 1 1 calc R U . . .
C242 C 1.1719(2) -0.0742(6) 0.3306(2) 0.0307(15) Uani 1 1 d . . . . .
C243 C 1.1881(3) -0.0124(7) 0.3652(3) 0.042(2) Uani 1 1 d . . . . .
H243 H 1.2164 0.0087 0.3701 0.051 Uiso 1 1 calc R U . . .
C244 C 1.1660(3) 0.0143(7) 0.3889(3) 0.048(2) Uani 1 1 d . . . . .
H244 H 1.1792 0.0513 0.4110 0.058 Uiso 1 1 calc R U . . .
C245 C 1.1211(3) -0.0112(7) 0.3823(3) 0.043(2) Uani 1 1 d . . . . .
C246 C 1.1034(3) -0.0765(6) 0.3506(2) 0.0342(16) Uani 1 1 d . . . . .
C247 C 1.1254(2) -0.0998(5) 0.3250(2) 0.0282(14) Uani 1 1 d . . . . .
C248 C 1.1098(2) -0.1510(6) 0.2864(2) 0.0308(16) Uani 1 1 d . . . . .
H248 H 1.1287 -0.2040 0.2872 0.037 Uiso 1 1 calc R U . . .
C249 C 1.0631(3) -0.0940(10) 0.1787(3) 0.057(3) Uani 1 1 d . . . . .
H24E H 1.0450 -0.0463 0.1844 0.085 Uiso 1 1 calc R U . . .
H24F H 1.0458 -0.1354 0.1590 0.085 Uiso 1 1 calc R U . . .
H24G H 1.0851 -0.0675 0.1681 0.085 Uiso 1 1 calc R U . . .
C250 C 1.1998(2) -0.1604(6) 0.3394(3) 0.0377(18) Uani 1 1 d . . . . .
H25A H 1.2298 -0.1435 0.3466 0.057 Uiso 1 1 calc R U . . .
H25B H 1.1934 -0.1987 0.3157 0.057 Uiso 1 1 calc R U . . .
H25C H 1.1937 -0.1932 0.3616 0.057 Uiso 1 1 calc R U . . .
C251 C 1.0591(3) -0.1089(8) 0.3497(3) 0.047(2) Uani 1 1 d . . . . .
H25D H 1.0394 -0.0580 0.3443 0.070 Uiso 1 1 calc R U . . .
H25E H 1.0596 -0.1354 0.3755 0.070 Uiso 1 1 calc R U . . .
H25F H 1.0498 -0.1540 0.3287 0.070 Uiso 1 1 calc R U . . .
O252 O 1.06623(17) -0.1818(5) 0.27652(18) 0.0378(13) Uani 1 1 d . . . . .
O253 O 1.0155(2) -0.2054(7) 0.2212(2) 0.064(2) Uani 1 1 d . . . . .
O254 O 1.0999(3) 0.0200(6) 0.4031(2) 0.0582(19) Uani 1 1 d . . . . .
C255 C 0.9815(2) 0.1300(6) 0.6454(2) 0.0290(15) Uani 1 1 d . . . . .
C256 C 1.0230(2) 0.1299(7) 0.6785(2) 0.0345(18) Uani 1 1 d . . . . .
H256 H 1.0398 0.0757 0.6754 0.041 Uiso 1 1 calc R U . . .
C257 C 1.0069(2) 0.1183(6) 0.7151(2) 0.0309(16) Uani 1 1 d . . . . .
H257 H 0.9974 0.1784 0.7221 0.037 Uiso 1 1 calc R U . . .
C258 C 1.0346(3) 0.0758(8) 0.7536(3) 0.045(2) Uani 1 1 d . . . . .
H25G H 1.0428 0.0142 0.7483 0.054 Uiso 1 1 calc R U . . .
H25H H 1.0606 0.1117 0.7641 0.054 Uiso 1 1 calc R U . . .
C259 C 1.0083(3) 0.0741(8) 0.7835(3) 0.049(3) Uani 1 1 d . . . . .
H25I H 1.0048 0.1364 0.7918 0.059 Uiso 1 1 calc R U . . .
H25J H 1.0243 0.0408 0.8074 0.059 Uiso 1 1 calc R U . . .
C260 C 0.9634(3) 0.0307(8) 0.7679(3) 0.049(2) Uani 1 1 d . . . . .
C261 C 0.9402(4) 0.0468(9) 0.7983(4) 0.062(3) Uani 1 1 d . . . . .
H261 H 0.9532 0.0277 0.8247 0.074 Uiso 1 1 calc R U . . .
C262 C 0.9023(4) 0.0865(9) 0.7910(4) 0.060(3) Uani 1 1 d . . . . .
H262 H 0.8897 0.0954 0.8122 0.072 Uiso 1 1 calc R U . . .
C263 C 0.8800(3) 0.1161(7) 0.7509(3) 0.044(2) Uani 1 1 d . . . . .
C264 C 0.9009(2) 0.1033(6) 0.7189(3) 0.0350(17) Uani 1 1 d . . . . .
C265 C 0.9396(2) 0.0670(6) 0.7272(3) 0.0342(17) Uani 1 1 d . . . . .
C266 C 0.9675(2) 0.0604(6) 0.6992(2) 0.0320(16) Uani 1 1 d . . . . .
H266 H 0.9766 -0.0034 0.6983 0.038 Uiso 1 1 calc R U . . .
C267 C 1.0491(3) 0.2126(8) 0.6774(3) 0.046(2) Uani 1 1 d . . . . .
H26A H 1.0335 0.2658 0.6819 0.069 Uiso 1 1 calc R U . . .
H26B H 1.0548 0.2172 0.6513 0.069 Uiso 1 1 calc R U . . .
H26C H 1.0759 0.2086 0.6983 0.069 Uiso 1 1 calc R U . . .
C268 C 0.9678(4) -0.0723(8) 0.7656(4) 0.066(3) Uani 1 1 d . . . . .
H26D H 0.9829 -0.0956 0.7919 0.099 Uiso 1 1 calc R U . . .
H26E H 0.9836 -0.0872 0.7464 0.099 Uiso 1 1 calc R U . . .
H26F H 0.9395 -0.0995 0.7571 0.099 Uiso 1 1 calc R U . . .
C269 C 0.8754(2) 0.1371(5) 0.6785(3) 0.0337(17) Uani 1 1 d . . . . .
H26G H 0.8885 0.1920 0.6718 0.050 Uiso 1 1 calc R U . . .
H26H H 0.8464 0.1500 0.6793 0.050 Uiso 1 1 calc R U . . .
H26I H 0.8750 0.0912 0.6583 0.050 Uiso 1 1 calc R U . . .
O270 O 0.94976(16) 0.0917(4) 0.65878(17) 0.0329(12) Uani 1 1 d . . . . .
O271 O 0.97447(19) 0.1569(5) 0.61228(17) 0.0424(15) Uani 1 1 d . . . . .
O272 O 0.8458(2) 0.1545(6) 0.7450(3) 0.058(2) Uani 1 1 d . . . . .
C273 C 0.3703(4) 0.6975(11) 0.2631(4) 0.065(3) Uani 1 1 d . . . . .
C274 C 0.4081(4) 0.6860(10) 0.2975(3) 0.064(3) Uani 1 1 d . . . . .
H274 H 0.4073 0.7327 0.3178 0.077 Uiso 1 1 calc R U . . .
C275 C 0.4444(4) 0.7083(9) 0.2797(3) 0.059(3) Uani 1 1 d . . . . .
H275 H 0.4505 0.6539 0.2655 0.070 Uiso 1 1 calc R U . . .
C276 C 0.4860(4) 0.7463(11) 0.3037(4) 0.073(4) Uani 1 1 d . . . . .
H27A H 0.5009 0.7022 0.3239 0.088 Uiso 1 1 calc R U . . .
H27B H 0.4811 0.8014 0.3177 0.088 Uiso 1 1 calc R U . . .
C277 C 0.5134(4) 0.7685(11) 0.2745(4) 0.074(4) Uani 1 1 d . . . . .
H27C H 0.5397 0.7987 0.2897 0.089 Uiso 1 1 calc R U . . .
H27D H 0.5216 0.7115 0.2641 0.089 Uiso 1 1 calc R U . . .
C278 C 0.4911(4) 0.8290(9) 0.2386(4) 0.067(3) Uani 1 1 d . . . . .
C279 C 0.5190(5) 0.8304(13) 0.2120(5) 0.086(5) Uani 1 1 d . . . . .
H279 H 0.5465 0.8554 0.2223 0.103 Uiso 1 1 calc R U . . .
C280 C 0.5092(5) 0.8000(14) 0.1748(5) 0.091(5) Uani 1 1 d . . . . .
H280 H 0.5290 0.8065 0.1596 0.109 Uiso 1 1 calc R U . . .
C281 C 0.4688(5) 0.7570(12) 0.1569(4) 0.078(4) Uani 1 1 d . . . . .
C282 C 0.4377(3) 0.7501(9) 0.1813(3) 0.054(3) Uani 1 1 d . . . . .
C283 C 0.4478(3) 0.7859(8) 0.2179(3) 0.053(3) Uani 1 1 d . . . . .
C284 C 0.4233(3) 0.7779(10) 0.2485(4) 0.060(3) Uani 1 1 d . . . . .
H284 H 0.4233 0.8373 0.2618 0.072 Uiso 1 1 calc R U . . .
C285 C 0.4108(5) 0.5948(12) 0.3171(4) 0.082(4) Uani 1 1 d . . . . .
H28A H 0.3861 0.5859 0.3273 0.123 Uiso 1 1 calc R U . . .
H28B H 0.4367 0.5914 0.3392 0.123 Uiso 1 1 calc R U . . .
H28C H 0.4114 0.5480 0.2976 0.123 Uiso 1 1 calc R U . . .
C286 C 0.4867(5) 0.9257(11) 0.2525(5) 0.083(4) Uani 1 1 d . . . . .
H28D H 0.5138 0.9572 0.2564 0.125 Uiso 1 1 calc R U . . .
H28E H 0.4789 0.9245 0.2777 0.125 Uiso 1 1 calc R U . . .
H28F H 0.4647 0.9571 0.2323 0.125 Uiso 1 1 calc R U . . .
C287 C 0.3970(4) 0.7011(10) 0.1614(4) 0.063(3) Uani 1 1 d . . . . .
H28G H 0.3992 0.6386 0.1703 0.094 Uiso 1 1 calc R U . . .
H28H H 0.3921 0.7031 0.1324 0.094 Uiso 1 1 calc R U . . .
H28I H 0.3733 0.7301 0.1686 0.094 Uiso 1 1 calc R U . . .
O288 O 0.3798(2) 0.7460(7) 0.2340(2) 0.062(2) Uani 1 1 d . . . . .
O289 O 0.3345(3) 0.6673(9) 0.2581(3) 0.083(3) Uani 1 1 d . . . . .
O290 O 0.4603(4) 0.7303(10) 0.1228(3) 0.096(4) Uani 1 1 d . . . . .
C90A C 1.1702(5) 0.3653(13) 0.5198(4) 0.085(5) Uani 1 1 d . . . . .
H90A H 1.1845 0.4222 0.5304 0.103 Uiso 1 1 calc R U . . .
H90B H 1.1404 0.3696 0.5207 0.103 Uiso 1 1 calc R U . . .
C91A C 1.1910(3) 0.2905(15) 0.5459(3) 0.090(7) Uani 1 1 d . . . . .
H91A H 1.1873 0.2988 0.5728 0.108 Uiso 1 1 calc R U . . .
H91B H 1.2218 0.2911 0.5482 0.108 Uiso 1 1 calc R U . . .
C92A C 1.1722(5) 0.1992(13) 0.5291(3) 0.077(5) Uani 1 1 d . . . . .
H92A H 1.1877 0.1504 0.5462 0.092 Uiso 1 1 calc R U . . .
H92B H 1.1421 0.1962 0.5292 0.092 Uiso 1 1 calc R U . . .
C93A C 1.1754(4) 0.1858(15) 0.4863(4) 0.092(6) Uani 1 1 d . . . . .
H93A H 1.2056 0.1823 0.4864 0.110 Uiso 1 1 calc R U . . .
H93B H 1.1615 0.1289 0.4754 0.110 Uiso 1 1 calc R U . . .
C94A C 1.1542(3) 0.2638(11) 0.4603(3) 0.066(4) Uani 1 1 d . . . . .
H94A H 1.1585 0.2570 0.4335 0.079 Uiso 1 1 calc R U . . .
H94B H 1.1233 0.2618 0.4574 0.079 Uiso 1 1 calc R U . . .
C95A C 1.1713(5) 0.3541(14) 0.4772(4) 0.090(6) Uani 1 1 d . . . . .
H95A H 1.2009 0.3604 0.4757 0.108 Uiso 1 1 calc R U . . .
H95B H 1.1543 0.4022 0.4609 0.108 Uiso 1 1 calc R U . . .
C90B C 0.8110(4) -0.1075(8) 0.2175(3) 0.053(3) Uani 1 1 d . . . . .
H90C H 0.8135 -0.1022 0.2464 0.064 Uiso 1 1 calc R U . . .
H90D H 0.7829 -0.0841 0.2027 0.064 Uiso 1 1 calc R U . . .
C91B C 0.8148(3) -0.2048(7) 0.2069(2) 0.0376(19) Uani 1 1 d . . . . .
H91C H 0.7927 -0.2400 0.2146 0.045 Uiso 1 1 calc R U . . .
H91D H 0.8097 -0.2101 0.1777 0.045 Uiso 1 1 calc R U . . .
C92B C 0.8572(4) -0.2430(9) 0.2270(4) 0.061(3) Uani 1 1 d . . . . .
H92C H 0.8585 -0.3060 0.2184 0.073 Uiso 1 1 calc R U . . .
H92D H 0.8613 -0.2429 0.2562 0.073 Uiso 1 1 calc R U . . .
C93B C 0.8918(3) -0.1901(11) 0.2173(3) 0.067(4) Uani 1 1 d . . . . .
H93C H 0.8897 -0.1964 0.1886 0.081 Uiso 1 1 calc R U . . .
H93D H 0.9196 -0.2142 0.2325 0.081 Uiso 1 1 calc R U . . .
C94B C 0.8891(5) -0.0910(13) 0.2273(3) 0.086(6) Uani 1 1 d . . . . .
H94C H 0.8949 -0.0841 0.2565 0.104 Uiso 1 1 calc R U . . .
H94D H 0.9110 -0.0573 0.2187 0.104 Uiso 1 1 calc R U . . .
C95B C 0.8460(6) -0.0519(8) 0.2072(4) 0.073(4) Uani 1 1 d . . . . .
H95C H 0.8415 -0.0514 0.1780 0.088 Uiso 1 1 calc R U . . .
H95D H 0.8446 0.0108 0.2162 0.088 Uiso 1 1 calc R U . . .
C90C C 0.9848(4) 0.0709(11) 0.2850(5) 0.080(4) Uani 1 1 d . . . . .
H90E H 0.9711 0.0191 0.2941 0.096 Uiso 1 1 calc R U . . .
H90F H 1.0046 0.0984 0.3086 0.096 Uiso 1 1 calc R U . . .
C91C C 1.0103(5) 0.0370(11) 0.2563(5) 0.084(4) Uani 1 1 d . . . . .
H91E H 0.9913 0.0060 0.2331 0.100 Uiso 1 1 calc R U . . .
H91F H 1.0326 -0.0055 0.2702 0.100 Uiso 1 1 calc R U . . .
C92C C 1.0309(5) 0.1223(13) 0.2421(4) 0.082(4) Uani 1 1 d . . . . .
H92E H 1.0507 0.1511 0.2654 0.098 Uiso 1 1 calc R U . . .
H92F H 1.0474 0.1034 0.2235 0.098 Uiso 1 1 calc R U . . .
C93C C 0.9983(6) 0.1875(10) 0.2220(5) 0.085(5) Uani 1 1 d . . . . .
H93E H 0.9794 0.1601 0.1978 0.102 Uiso 1 1 calc R U . . .
H93F H 1.0120 0.2406 0.2138 0.102 Uiso 1 1 calc R U . . .
C94C C 0.9720(7) 0.2169(11) 0.2504(5) 0.092(5) Uani 1 1 d . . . . .
H94E H 0.9906 0.2499 0.2732 0.111 Uiso 1 1 calc R U . . .
H94F H 0.9494 0.2583 0.2361 0.111 Uiso 1 1 calc R U . . .
C95C C 0.9520(4) 0.1372(10) 0.2661(4) 0.071(4) Uani 1 1 d . . . . .
H95E H 0.9375 0.1586 0.2859 0.085 Uiso 1 1 calc R U . . .
H95F H 0.9306 0.1086 0.2439 0.085 Uiso 1 1 calc R U . . .
C90D C 0.8354(3) 0.3580(7) 0.0374(3) 0.046(2) Uani 1 1 d . . . . .
H90G H 0.8626 0.3882 0.0386 0.055 Uiso 1 1 calc R U . . .
H90H H 0.8378 0.3304 0.0637 0.055 Uiso 1 1 calc R U . . .
C91D C 0.8274(4) 0.2848(7) 0.0056(3) 0.050(2) Uani 1 1 d . . . . .
H91G H 0.8522 0.2440 0.0111 0.060 Uiso 1 1 calc R U . . .
H91H H 0.8024 0.2492 0.0069 0.060 Uiso 1 1 calc R U . . .
C92D C 0.8200(3) 0.3243(7) -0.0360(3) 0.044(2) Uani 1 1 d . . . . .
H92G H 0.8132 0.2756 -0.0560 0.053 Uiso 1 1 calc R U . . .
H92H H 0.8461 0.3547 -0.0383 0.053 Uiso 1 1 calc R U . . .
C93D C 0.7836(3) 0.3914(7) -0.0441(2) 0.043(2) Uani 1 1 d . . . . .
H93G H 0.7792 0.4173 -0.0710 0.051 Uiso 1 1 calc R U . . .
H93H H 0.7572 0.3603 -0.0431 0.051 Uiso 1 1 calc R U . . .
C94D C 0.7934(3) 0.4658(7) -0.0131(3) 0.043(2) Uani 1 1 d . . . . .
H94G H 0.7698 0.5095 -0.0189 0.052 Uiso 1 1 calc R U . . .
H94H H 0.8194 0.4978 -0.0146 0.052 Uiso 1 1 calc R U . . .
C95D C 0.7998(3) 0.4278(7) 0.0287(3) 0.045(2) Uani 1 1 d . . . . .
H95G H 0.7732 0.3996 0.0308 0.054 Uiso 1 1 calc R U . . .
H95H H 0.8071 0.4769 0.0485 0.054 Uiso 1 1 calc R U . . .
C90E C 0.6990(3) 0.8950(6) 0.5092(3) 0.043(2) Uani 1 1 d . . . . .
H90I H 0.6714 0.8637 0.5034 0.052 Uiso 1 1 calc R U . . .
H90J H 0.7215 0.8515 0.5218 0.052 Uiso 1 1 calc R U . . .
C91E C 0.6994(4) 0.9718(8) 0.5374(3) 0.051(2) Uani 1 1 d . . . . .
H91I H 0.7279 0.9996 0.5450 0.062 Uiso 1 1 calc R U . . .
H91J H 0.6936 0.9485 0.5620 0.062 Uiso 1 1 calc R U . . .
C92E C 0.6665(3) 1.0429(7) 0.5190(3) 0.048(2) Uani 1 1 d . . . . .
H92I H 0.6377 1.0176 0.5148 0.057 Uiso 1 1 calc R U . . .
H92J H 0.6694 1.0944 0.5375 0.057 Uiso 1 1 calc R U . . .
C93E C 0.6722(3) 1.0750(6) 0.4796(3) 0.042(2) Uani 1 1 d . . . . .
H93I H 0.6488 1.1165 0.4670 0.051 Uiso 1 1 calc R U . . .
H93J H 0.6991 1.1086 0.4844 0.051 Uiso 1 1 calc R U . . .
C94E C 0.6725(2) 0.9979(6) 0.4515(2) 0.0329(16) Uani 1 1 d . . . . .
H94I H 0.6780 1.0212 0.4268 0.039 Uiso 1 1 calc R U . . .
H94J H 0.6444 0.9684 0.4442 0.039 Uiso 1 1 calc R U . . .
C95E C 0.7064(2) 0.9296(6) 0.4706(3) 0.0334(16) Uani 1 1 d . . . . .
H95I H 0.7056 0.8789 0.4521 0.040 Uiso 1 1 calc R U . . .
H95J H 0.7348 0.9578 0.4762 0.040 Uiso 1 1 calc R U . . .
C90F C 0.3479(4) 1.0625(11) 0.0387(4) 0.066(3) Uani 1 1 d . . . . .
H90K H 0.3457 1.0671 0.0664 0.080 Uiso 1 1 calc R U . . .
H90L H 0.3784 1.0638 0.0397 0.080 Uiso 1 1 calc R U . . .
C91F C 0.3285(5) 0.9713(12) 0.0206(5) 0.081(4) Uani 1 1 d . . . . .
H91K H 0.3453 0.9213 0.0357 0.097 Uiso 1 1 calc R U . . .
H91L H 0.2992 0.9661 0.0229 0.097 Uiso 1 1 calc R U . . .
C92F C 0.3283(4) 0.9651(12) -0.0223(4) 0.076(4) Uani 1 1 d . . . . .
H92K H 0.3132 0.9098 -0.0339 0.091 Uiso 1 1 calc R U . . .
H92L H 0.3578 0.9607 -0.0241 0.091 Uiso 1 1 calc R U . . .
C93F C 0.3071(5) 1.0452(14) -0.0460(4) 0.083(5) Uani 1 1 d . . . . .
H93K H 0.2768 1.0457 -0.0465 0.100 Uiso 1 1 calc R U . . .
H93L H 0.3088 1.0392 -0.0737 0.100 Uiso 1 1 calc R U . . .
C94F C 0.3275(6) 1.1355(12) -0.0287(4) 0.087(5) Uani 1 1 d . . . . .
H94K H 0.3573 1.1377 -0.0298 0.104 Uiso 1 1 calc R U . . .
H94L H 0.3120 1.1859 -0.0447 0.104 Uiso 1 1 calc R U . . .
C95F C 0.3256(6) 1.1439(13) 0.0146(4) 0.086(5) Uani 1 1 d . . . . .
H95K H 0.2957 1.1464 0.0155 0.103 Uiso 1 1 calc R U . . .
H95L H 0.3398 1.2000 0.0264 0.103 Uiso 1 1 calc R U . . .
C90G C 0.3029(9) 0.6687(15) 0.0045(6) 0.134(9) Uani 1 1 d D U . . .
H90M H 0.3284 0.6828 -0.0043 0.160 Uiso 1 1 calc R U . . .
H90N H 0.2812 0.7149 -0.0065 0.160 Uiso 1 1 calc R U . . .
C91G C 0.2857(6) 0.5748(14) -0.0116(6) 0.119(7) Uani 1 1 d D U . . .
H91M H 0.2562 0.5695 -0.0096 0.143 Uiso 1 1 calc R U . . .
H91N H 0.2845 0.5722 -0.0403 0.143 Uiso 1 1 calc R U . . .
C92G C 0.3106(8) 0.4936(16) 0.0089(6) 0.143(10) Uani 1 1 d D U . . .
H92M H 0.2951 0.4380 -0.0016 0.172 Uiso 1 1 calc R U . . .
H92N H 0.3385 0.4917 0.0032 0.172 Uiso 1 1 calc R U . . .
C93G C 0.3167(10) 0.499(2) 0.0524(7) 0.177(12) Uani 1 1 d D U . . .
H93M H 0.3342 0.4477 0.0656 0.212 Uiso 1 1 calc R U . . .
H93N H 0.2889 0.4952 0.0583 0.212 Uiso 1 1 calc R U . . .
C94G C 0.3387(11) 0.588(2) 0.0683(7) 0.192(14) Uani 1 1 d D U . . .
H94M H 0.3673 0.5886 0.0639 0.231 Uiso 1 1 calc R U . . .
H94N H 0.3422 0.5911 0.0973 0.231 Uiso 1 1 calc R U . . .
C95G C 0.3136(12) 0.671(2) 0.0480(7) 0.189(13) Uani 1 1 d D U . . .
H95M H 0.2871 0.6752 0.0562 0.227 Uiso 1 1 calc R U . . .
H95N H 0.3306 0.7251 0.0576 0.227 Uiso 1 1 calc R U . . .
C90H C 0.8085(12) 0.110(2) 0.5287(12) 0.152(15) Uani 0.69(2) 1 d D U P A 1
H90O H 0.8139 0.0629 0.5106 0.183 Uiso 0.69(2) 1 calc R U P A 1
H90P H 0.7865 0.0864 0.5407 0.183 Uiso 0.69(2) 1 calc R U P A 1
C91H C 0.7916(12) 0.190(3) 0.5049(13) 0.161(16) Uani 0.69(2) 1 d D U P A 1
H91O H 0.7632 0.2002 0.5088 0.193 Uiso 0.69(2) 1 calc R U P A 1
H91P H 0.7868 0.1718 0.4768 0.193 Uiso 0.69(2) 1 calc R U P A 1
C92H C 0.8119(11) 0.279(2) 0.5083(10) 0.154(14) Uani 0.69(2) 1 d D U P A 1
H92O H 0.7894 0.3253 0.5031 0.184 Uiso 0.69(2) 1 calc R U P A 1
H92P H 0.8268 0.2844 0.4873 0.184 Uiso 0.69(2) 1 calc R U P A 1
C93H C 0.8424(14) 0.2980(19) 0.5474(11) 0.144(14) Uani 0.69(2) 1 d D U P A 1
H93O H 0.8308 0.3468 0.5605 0.173 Uiso 0.69(2) 1 calc R U P A 1
H93P H 0.8691 0.3199 0.5427 0.173 Uiso 0.69(2) 1 calc R U P A 1
C94H C 0.8523(17) 0.220(2) 0.5751(9) 0.158(16) Uani 0.69(2) 1 d D U P A 1
H94O H 0.8819 0.2284 0.5915 0.189 Uiso 0.69(2) 1 calc R U P A 1
H94P H 0.8341 0.2260 0.5933 0.189 Uiso 0.69(2) 1 calc R U P A 1
C95H C 0.8488(14) 0.125(2) 0.5615(12) 0.166(16) Uani 0.69(2) 1 d D U P A 1
H95O H 0.8491 0.0855 0.5843 0.199 Uiso 0.69(2) 1 calc R U P A 1
H95P H 0.8735 0.1099 0.5517 0.199 Uiso 0.69(2) 1 calc R U P A 1
C90I C 0.3523(10) 0.3146(17) 0.1962(9) 0.157(10) Uani 1 1 d D U . . .
H90Q H 0.3319 0.2652 0.1951 0.189 Uiso 1 1 calc R U . . .
H90R H 0.3810 0.2877 0.2025 0.189 Uiso 1 1 calc R U . . .
C91I C 0.3431(10) 0.357(2) 0.1554(9) 0.207(15) Uani 1 1 d D U . . .
H91Q H 0.3413 0.3104 0.1348 0.249 Uiso 1 1 calc R U . . .
H91R H 0.3655 0.4001 0.1542 0.249 Uiso 1 1 calc R U . . .
C92I C 0.3002(7) 0.405(2) 0.1491(8) 0.180(13) Uani 1 1 d D U . . .
H92Q H 0.2792 0.3640 0.1555 0.215 Uiso 1 1 calc R U . . .
H92R H 0.2894 0.4246 0.1211 0.215 Uiso 1 1 calc R U . . .
C93I C 0.3086(8) 0.4879(17) 0.1781(10) 0.191(14) Uani 1 1 d D U . . .
H93Q H 0.3307 0.5266 0.1721 0.229 Uiso 1 1 calc R U . . .
H93R H 0.2824 0.5237 0.1737 0.229 Uiso 1 1 calc R U . . .
C94I C 0.3232(12) 0.458(2) 0.2217(9) 0.192(12) Uani 1 1 d D U . . .
H94Q H 0.3391 0.5078 0.2378 0.230 Uiso 1 1 calc R U . . .
H94R H 0.2978 0.4466 0.2311 0.230 Uiso 1 1 calc R U . . .
C95I C 0.3503(11) 0.376(2) 0.2293(8) 0.187(12) Uani 1 1 d D U . . .
H95Q H 0.3796 0.3960 0.2421 0.225 Uiso 1 1 calc R U . . .
H95R H 0.3412 0.3397 0.2492 0.225 Uiso 1 1 calc R U . . .
C90K C 0.7907(10) 0.197(4) 0.5308(14) 0.101(17) Uani 0.31(2) 1 d D U P A 2
H90S H 0.7767 0.1502 0.5428 0.121 Uiso 0.31(2) 1 calc R U P A 2
H90T H 0.7689 0.2421 0.5182 0.121 Uiso 0.31(2) 1 calc R U P A 2
C91K C 0.8252(10) 0.243(4) 0.5637(14) 0.093(15) Uani 0.31(2) 1 d D U P A 2
H91S H 0.8219 0.3085 0.5608 0.111 Uiso 0.31(2) 1 calc R U P A 2
H91T H 0.8212 0.2260 0.5899 0.111 Uiso 0.31(2) 1 calc R U P A 2
C92K C 0.8702(8) 0.217(3) 0.5629(11) 0.056(10) Uani 0.31(2) 1 d D U P A 2
H92S H 0.8782 0.2533 0.5424 0.067 Uiso 0.31(2) 1 calc R U P A 2
H92T H 0.8901 0.2318 0.5890 0.067 Uiso 0.31(2) 1 calc R U P A 2
C93K C 0.8747(12) 0.118(3) 0.5541(12) 0.084(13) Uani 0.31(2) 1 d D U P A 2
H93S H 0.8709 0.0817 0.5767 0.100 Uiso 0.31(2) 1 calc R U P A 2
H93T H 0.9036 0.1066 0.5517 0.100 Uiso 0.31(2) 1 calc R U P A 2
C94K C 0.8421(12) 0.088(3) 0.5157(12) 0.075(12) Uani 0.31(2) 1 d D U P A 2
H94S H 0.8572 0.0741 0.4954 0.090 Uiso 0.31(2) 1 calc R U P A 2
H94T H 0.8286 0.0314 0.5212 0.090 Uiso 0.31(2) 1 calc R U P A 2
C95K C 0.8082(7) 0.155(2) 0.4989(7) 0.045(9) Uani 0.31(2) 1 d D U P A 2
H95S H 0.7848 0.1251 0.4789 0.054 Uiso 0.31(2) 1 calc R U P A 2
H95T H 0.8198 0.2025 0.4852 0.054 Uiso 0.31(2) 1 calc R U P A 2
C90L C 0.5284(9) 0.542(2) 0.1996(9) 0.096(11) Uani 0.430(8) 1 d D U P B 2
H90U H 0.5332 0.6030 0.1908 0.115 Uiso 0.430(8) 1 calc R U P B 2
H90V H 0.5402 0.5383 0.2288 0.115 Uiso 0.430(8) 1 calc R U P B 2
C91L C 0.4817(9) 0.521(2) 0.1881(12) 0.096(11) Uani 0.430(8) 1 d D U P B 2
H91U H 0.4674 0.5638 0.2017 0.115 Uiso 0.430(8) 1 calc R U P B 2
H91V H 0.4702 0.5301 0.1591 0.115 Uiso 0.430(8) 1 calc R U P B 2
C92L C 0.4709(11) 0.427(2) 0.1981(13) 0.109(12) Uani 0.430(8) 1 d D U P B 2
H92U H 0.4400 0.4176 0.1873 0.131 Uiso 0.430(8) 1 calc R U P B 2
H92V H 0.4780 0.4206 0.2274 0.131 Uiso 0.430(8) 1 calc R U P B 2
C93L C 0.4944(10) 0.353(2) 0.1813(12) 0.095(11) Uani 0.430(8) 1 d D U P B 2
H93U H 0.4920 0.2952 0.1944 0.113 Uiso 0.430(8) 1 calc R U P B 2
H93V H 0.4813 0.3462 0.1524 0.113 Uiso 0.430(8) 1 calc R U P B 2
C94L C 0.5405(9) 0.378(2) 0.1888(8) 0.078(9) Uani 0.430(8) 1 d D U P B 2
H94U H 0.5549 0.3665 0.2172 0.093 Uiso 0.430(8) 1 calc R U P B 2
H94V H 0.5533 0.3380 0.1728 0.093 Uiso 0.430(8) 1 calc R U P B 2
C95L C 0.5495(9) 0.474(2) 0.1795(8) 0.084(10) Uani 0.430(8) 1 d D U P B 2
H95U H 0.5805 0.4839 0.1880 0.101 Uiso 0.430(8) 1 calc R U P B 2
H95V H 0.5398 0.4830 0.1504 0.101 Uiso 0.430(8) 1 calc R U P B 2
C90M C 0.5336(7) 0.2598(16) 0.2959(7) 0.129(8) Uani 1 1 d D U . . .
H90W H 0.5307 0.3043 0.2743 0.154 Uiso 1 1 calc R U . . .
H90X H 0.5640 0.2453 0.3064 0.154 Uiso 1 1 calc R U . . .
C91M C 0.5093(7) 0.1745(16) 0.2788(9) 0.175(13) Uani 1 1 d D U . . .
H91W H 0.5198 0.1509 0.2567 0.210 Uiso 1 1 calc R U . . .
H91X H 0.5134 0.1279 0.2997 0.210 Uiso 1 1 calc R U . . .
C92M C 0.4624(7) 0.200(2) 0.2636(8) 0.168(12) Uani 1 1 d D U . . .
H92W H 0.4454 0.1449 0.2545 0.202 Uiso 1 1 calc R U . . .
H92X H 0.4582 0.2408 0.2406 0.202 Uiso 1 1 calc R U . . .
C93M C 0.4470(7) 0.246(2) 0.2976(9) 0.156(11) Uani 1 1 d D U . . .
H93W H 0.4164 0.2598 0.2876 0.187 Uiso 1 1 calc R U . . .
H93X H 0.4508 0.2043 0.3203 0.187 Uiso 1 1 calc R U . . .
C94M C 0.4712(8) 0.3328(18) 0.3119(9) 0.171(12) Uani 1 1 d D U . . .
H94W H 0.4603 0.3625 0.3325 0.205 Uiso 1 1 calc R U . . .
H94X H 0.4689 0.3749 0.2895 0.205 Uiso 1 1 calc R U . . .
C95M C 0.5175(7) 0.302(2) 0.3294(8) 0.151(10) Uani 1 1 d D U . . .
H95W H 0.5355 0.3533 0.3412 0.182 Uiso 1 1 calc R U . . .
H95X H 0.5190 0.2568 0.3507 0.182 Uiso 1 1 calc R U . . .
C90J C 0.6503(11) 0.5582(19) 0.2807(7) 0.111(11) Uani 0.570(8) 1 d D U P B 1
H90Y H 0.6227 0.5588 0.2601 0.134 Uiso 0.570(8) 1 calc R U P B 1
H90Z H 0.6638 0.6177 0.2806 0.134 Uiso 0.570(8) 1 calc R U P B 1
C91J C 0.6431(9) 0.5412(17) 0.3210(6) 0.085(8) Uani 0.570(8) 1 d D U P B 1
H91Y H 0.6242 0.5875 0.3270 0.102 Uiso 0.570(8) 1 calc R U P B 1
H91Z H 0.6704 0.5428 0.3420 0.102 Uiso 0.570(8) 1 calc R U P B 1
C92J C 0.6229(7) 0.4486(16) 0.3193(7) 0.080(7) Uani 0.570(8) 1 d D U P B 1
H92Y H 0.5952 0.4490 0.2988 0.096 Uiso 0.570(8) 1 calc R U P B 1
H92Z H 0.6175 0.4356 0.3453 0.096 Uiso 0.570(8) 1 calc R U P B 1
C93J C 0.6505(7) 0.3741(18) 0.3095(7) 0.088(8) Uani 0.570(8) 1 d D U P B 1
H93Y H 0.6777 0.3707 0.3305 0.105 Uiso 0.570(8) 1 calc R U P B 1
H93Z H 0.6360 0.3156 0.3082 0.105 Uiso 0.570(8) 1 calc R U P B 1
C94J C 0.6584(8) 0.395(2) 0.2700(7) 0.097(9) Uani 0.570(8) 1 d D U P B 1
H94Y H 0.6314 0.3930 0.2488 0.117 Uiso 0.570(8) 1 calc R U P B 1
H94Z H 0.6777 0.3495 0.2638 0.117 Uiso 0.570(8) 1 calc R U P B 1
C95J C 0.6781(7) 0.487(2) 0.2709(7) 0.093(9) Uani 0.570(8) 1 d D U P B 1
H95Y H 0.7059 0.4880 0.2911 0.111 Uiso 0.570(8) 1 calc R U P B 1
H95Z H 0.6829 0.5002 0.2447 0.111 Uiso 0.570(8) 1 calc R U P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 9 2 0.0833 8.5013 8.6434 2.0517 0.7355 0.5081 0.4482
5 -9 -5 0.0703 5.0003 -9.0010 -4.9998 -0.4106 -0.8809 -0.0474
5 -7 13 0.0769 5.4329 -6.8027 12.9072 -0.6271 -0.4299 0.6496
13 0 14 0.0439 13.0009 0.0026 14.0084 -0.0185 -0.0576 1.0165
-13 0 -13 0.0382 -13.0006 -0.0025 -13.0082 -0.0026 0.0739 -0.9792
16 0 -19 0.0478 15.9922 -0.0003 -18.9963 0.7412 -0.6622 -0.1013
17 -6 -5 0.0637 16.9972 -5.9995 -4.9941 0.0523 -0.9152 0.4255
6 -6 -17 0.0680 5.9964 -6.0017 -17.0012 0.0712 -0.8690 -0.4404
-18 5 0 0.0606 -17.9979 4.9988 -0.0074 -0.0373 0.7790 -0.6557
-10 7 15 0.0807 -9.9964 7.0012 14.9992 -0.0450 1.0010 0.2194
16 -2 -18 0.0571 15.9930 -2.0004 -17.9964 0.5818 -0.7991 -0.0752
3 -2 -22 0.0470 2.9946 -2.0020 -22.0030 0.3894 -0.5783 -0.7185
-20 1 -1 0.0312 -19.9966 0.9981 -1.0090 -0.3354 0.5004 -0.7916
-1 -1 -22 0.0385 -1.0049 -1.0023 -22.0046 0.3735 -0.4137 -0.8648
-17 0 18 0.0513 -16.9923 0.0001 17.9957 -0.7414 0.6679 0.0260
-20 0 -3 0.0290 -19.9968 -0.0022 -3.0095 -0.3624 0.3912 -0.8719
-4 -5 19 0.0669 -3.9932 -4.9991 19.0011 -0.8316 0.0152 0.5290
-15 -6 11 0.0678 -14.9927 -6.0010 10.9946 -0.9662 0.0501 -0.1931
2 9 -10 0.0839 1.9946 9.0002 -9.9998 0.8759 0.4820 -0.2466
20 -1 3 0.0385 19.9971 -0.9979 3.0094 0.2933 -0.4677 0.8662
-3 -9 9 0.0715 -2.9947 -9.0004 8.9992 -0.8761 -0.4764 0.1712
-9 -9 2 0.0721 -8.9952 -9.0016 1.9952 -0.8562 -0.4586 -0.3180
-4 1 23 0.0524 -3.9939 1.0019 23.0026 -0.5010 0.5400 0.7121
21 0 -2 0.0309 20.9954 0.0018 -1.9910 0.4891 -0.4948 0.7232
-5 9 8 0.0868 -5.1616 8.8793 8.3640 0.3278 0.9300 0.1661
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 N1 C2 118.2(6) . .
C6 N1 Zn1 121.4(5) . .
C2 N1 Zn1 120.4(4) . .
N1 Zn1 N181 102.4(2) . 1_645
N1 Zn1 I2 108.83(15) . .
N181 Zn1 I2 105.75(15) 1_645 .
N1 Zn1 I1 106.88(16) . .
N181 Zn1 I1 109.93(15) 1_645 .
I2 Zn1 I1 121.48(4) . .
N1 C2 C3 122.6(6) . .
N1 C2 H2 118.7 . .
C3 C2 H2 118.7 . .
N133 Zn2 N7 100.3(2) 1_554 .
N133 Zn2 I4 99.87(19) 1_554 .
N7 Zn2 I4 107.88(18) . .
N133 Zn2 I3 110.64(19) 1_554 .
N7 Zn2 I3 104.74(17) . .
I4 Zn2 I3 129.76(4) . .
C2 C3 C4 119.0(6) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
N25 Zn3 N13 102.8(2) . .
N25 Zn3 I5 104.59(16) . .
N13 Zn3 I5 111.74(16) . .
N25 Zn3 I6 106.23(16) . .
N13 Zn3 I6 106.05(16) . .
I5 Zn3 I6 123.43(4) . .
C3 C4 C5 118.3(6) . .
C3 C4 C19 122.8(6) . .
C5 C4 C19 118.9(6) . .
N31 Zn4 N49 102.5(2) . .
N31 Zn4 I7 111.10(15) . .
N49 Zn4 I7 105.53(16) . .
N31 Zn4 I8 112.54(16) . .
N49 Zn4 I8 102.33(17) . .
I7 Zn4 I8 120.48(4) . .
C6 C5 C4 118.3(7) . .
C6 C5 H5 120.9 . .
C4 C5 H5 120.9 . .
N37 Zn5 N109 99.8(2) . 1_655
N37 Zn5 I10 110.40(15) . .
N109 Zn5 I10 107.08(15) 1_655 .
N37 Zn5 I9 100.67(16) . .
N109 Zn5 I9 108.64(15) 1_655 .
I10 Zn5 I9 126.94(4) . .
N1 C6 C5 123.6(7) . .
N1 C6 H6 118.2 . .
C5 C6 H6 118.2 . .
N55 Zn6 N73 100.7(2) . .
N55 Zn6 I12 109.60(15) . .
N73 Zn6 I12 111.22(17) . .
N55 Zn6 I11 109.04(16) . .
N73 Zn6 I11 104.34(16) . .
I12 Zn6 I11 120.14(4) . .
C8 N7 C12 119.3(6) . .
C8 N7 Zn2 118.5(4) . .
C12 N7 Zn2 122.2(5) . .
N145 Zn7 N79 98.0(2) . .
N145 Zn7 I13 112.42(16) . .
N79 Zn7 I13 108.41(16) . .
N145 Zn7 I14 104.01(17) . .
N79 Zn7 I14 107.15(16) . .
I13 Zn7 I14 123.76(4) . .
N7 C8 C9 122.3(6) . .
N7 C8 H8 118.9 . .
C9 C8 H8 118.9 . .
N97 Zn8 N85 106.1(2) . .
N97 Zn8 I16 105.98(15) . .
N85 Zn8 I16 109.16(16) . .
N97 Zn8 I15 104.93(16) . .
N85 Zn8 I15 110.06(17) . .
I16 Zn8 I15 119.68(4) . .
C10 C9 C8 118.7(7) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
N121 Zn9 N103 101.6(2) . .
N121 Zn9 I18 106.84(18) . .
N103 Zn9 I18 109.39(17) . .
N121 Zn9 I17 104.61(17) . .
N103 Zn9 I17 105.79(18) . .
I18 Zn9 I17 125.96(4) . .
C9 C10 C11 119.1(6) . .
C9 C10 C21 119.4(6) . .
C11 C10 C21 121.6(6) . .
N151 Zn10 N169 102.2(2) . .
N151 Zn10 I20 109.34(16) . .
N169 Zn10 I20 111.26(16) . .
N151 Zn10 I19 108.73(17) . .
N169 Zn10 I19 101.25(15) . .
I20 Zn10 I19 122.13(4) . .
C12 C11 C10 118.4(6) . .
C12 C11 H11 120.8 . .
C10 C11 H11 120.8 . .
N157 Zn11 N127 102.3(3) . 1_564
N157 Zn11 I22 107.78(18) . .
N127 Zn11 I22 107.93(18) 1_564 .
N157 Zn11 I21 103.70(18) . .
N127 Zn11 I21 109.54(19) 1_564 .
I22 Zn11 I21 123.50(5) . .
N7 C12 C11 122.3(6) . .
N7 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
N175 Zn12 N61 98.8(2) . 1_454
N175 Zn12 I23 111.05(16) . .
N61 Zn12 I23 109.73(16) 1_454 .
N175 Zn12 I24 106.46(16) . .
N61 Zn12 I24 103.78(17) 1_454 .
I23 Zn12 I24 123.95(4) . .
C14 N13 C18 118.8(6) . .
C14 N13 Zn3 118.2(4) . .
C18 N13 Zn3 122.7(5) . .
N13 C14 C15 123.2(6) . .
N13 C14 H14 118.4 . .
C15 C14 H14 118.4 . .
C14 C15 C16 118.5(7) . .
C14 C15 H15 120.8 . .
C16 C15 H15 120.8 . .
C17 C16 C15 118.7(6) . .
C17 C16 C23 122.7(6) . .
C15 C16 C23 118.6(6) . .
C16 C17 C18 119.0(6) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
N13 C18 C17 121.8(6) . .
N13 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
N24 C19 N20 125.1(6) . .
N24 C19 C4 116.9(6) . .
N20 C19 C4 118.0(6) . .
C21 N20 C19 114.2(6) . .
N20 C21 N22 126.1(6) . .
N20 C21 C10 116.6(6) . .
N22 C21 C10 117.3(6) . .
C21 N22 C23 113.7(5) . .
N24 C23 N22 125.1(6) . .
N24 C23 C16 117.3(5) . .
N22 C23 C16 117.5(5) . .
C23 N24 C19 115.4(5) . .
C30 N25 C26 118.5(5) . .
C30 N25 Zn3 121.7(4) . .
C26 N25 Zn3 119.7(4) . .
N25 C26 C27 122.0(6) . .
N25 C26 H26 119.0 . .
C27 C26 H26 119.0 . .
C28 C27 C26 119.1(6) . .
C28 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
C27 C28 C29 119.7(6) . .
C27 C28 C43 119.2(5) . .
C29 C28 C43 121.1(6) . .
C28 C29 C30 117.7(6) . .
C28 C29 H29 121.2 . .
C30 C29 H29 121.2 . .
N25 C30 C29 122.9(6) . .
N25 C30 H30 118.5 . .
C29 C30 H30 118.5 . .
C36 N31 C32 118.3(6) . .
C36 N31 Zn4 118.7(4) . .
C32 N31 Zn4 123.0(5) . .
N31 C32 C33 122.1(6) . .
N31 C32 H32 119.0 . .
C33 C32 H32 119.0 . .
C32 C33 C34 120.0(6) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 C35 117.1(6) . .
C33 C34 C45 122.5(6) . .
C35 C34 C45 120.3(6) . .
C36 C35 C34 119.4(6) . .
C36 C35 H35 120.3 . .
C34 C35 H35 120.3 . .
N31 C36 C35 123.0(6) . .
N31 C36 H36 118.5 . .
C35 C36 H36 118.5 . .
C42 N37 C38 118.0(5) . .
C42 N37 Zn5 120.0(4) . .
C38 N37 Zn5 120.3(4) . .
N37 C38 C39 122.5(6) . .
N37 C38 H38 118.8 . .
C39 C38 H38 118.8 . .
C38 C39 C40 118.5(6) . .
C38 C39 H39 120.7 . .
C40 C39 H39 120.7 . .
C39 C40 C41 119.2(6) . .
C39 C40 C47 122.2(6) . .
C41 C40 C47 118.6(6) . .
C42 C41 C40 118.5(6) . .
C42 C41 H41 120.7 . .
C40 C41 H41 120.7 . .
N37 C42 C41 123.1(6) . .
N37 C42 H42 118.4 . .
C41 C42 H42 118.4 . .
N48 C43 N44 125.5(5) . .
N48 C43 C28 115.2(5) . .
N44 C43 C28 119.3(5) . .
C45 N44 C43 114.4(5) . .
N44 C45 N46 125.1(6) . .
N44 C45 C34 119.8(5) . .
N46 C45 C34 114.9(5) . .
C45 N46 C47 114.6(5) . .
N48 C47 N46 125.9(6) . .
N48 C47 C40 118.2(6) . .
N46 C47 C40 115.8(5) . .
C47 N48 C43 114.4(5) . .
C54 N49 C50 118.4(6) . .
C54 N49 Zn4 124.7(5) . .
C50 N49 Zn4 116.8(5) . .
N49 C50 C51 122.1(7) . .
N49 C50 H50 118.9 . .
C51 C50 H50 118.9 . .
C50 C51 C52 119.6(6) . .
C50 C51 H51 120.2 . .
C52 C51 H51 120.2 . .
C51 C52 C53 118.3(6) . .
C51 C52 C67 119.8(6) . .
C53 C52 C67 121.9(6) . .
C54 C53 C52 118.6(7) . .
C54 C53 H53 120.7 . .
C52 C53 H53 120.7 . .
N49 C54 C53 122.9(7) . .
N49 C54 H54 118.6 . .
C53 C54 H54 118.6 . .
C56 N55 C60 118.9(5) . .
C56 N55 Zn6 120.5(4) . .
C60 N55 Zn6 120.5(4) . .
N55 C56 C57 122.6(6) . .
N55 C56 H56 118.7 . .
C57 C56 H56 118.7 . .
C56 C57 C58 118.9(6) . .
C56 C57 H57 120.5 . .
C58 C57 H57 120.5 . .
C57 C58 C59 119.0(6) . .
C57 C58 C69 119.7(6) . .
C59 C58 C69 121.3(6) . .
C60 C59 C58 118.4(6) . .
C60 C59 H59 120.8 . .
C58 C59 H59 120.8 . .
N55 C60 C59 122.1(6) . .
N55 C60 H60 118.9 . .
C59 C60 H60 118.9 . .
C62 N61 C66 118.8(6) . .
C62 N61 Zn12 118.3(4) . 1_656
C66 N61 Zn12 123.0(5) . 1_656
N61 C62 C63 122.6(6) . .
N61 C62 H62 118.7 . .
C63 C62 H62 118.7 . .
C62 C63 C64 119.1(6) . .
C62 C63 H63 120.5 . .
C64 C63 H63 120.5 . .
C63 C64 C65 117.9(6) . .
C63 C64 C71 120.3(6) . .
C65 C64 C71 121.7(5) . .
C66 C65 C64 119.4(6) . .
C66 C65 H65 120.3 . .
C64 C65 H65 120.3 . .
N61 C66 C65 122.3(6) . .
N61 C66 H66 118.9 . .
C65 C66 H66 118.9 . .
N68 C67 N72 125.1(6) . .
N68 C67 C52 116.4(6) . .
N72 C67 C52 118.5(6) . .
C67 N68 C69 115.0(5) . .
N68 C69 N70 125.1(5) . .
N68 C69 C58 116.3(5) . .
N70 C69 C58 118.6(5) . .
C69 N70 C71 114.5(5) . .
N72 C71 N70 125.2(6) . .
N72 C71 C64 117.8(6) . .
N70 C71 C64 117.0(6) . .
C71 N72 C67 115.0(5) . .
C78 N73 C74 118.5(6) . .
C78 N73 Zn6 119.9(4) . .
C74 N73 Zn6 121.3(4) . .
N73 C74 C75 122.2(6) . .
N73 C74 H74 118.9 . .
C75 C74 H74 118.9 . .
C74 C75 C76 118.6(6) . .
C74 C75 H75 120.7 . .
C76 C75 H75 120.7 . .
C77 C76 C75 119.3(6) . .
C77 C76 C91 118.8(6) . .
C75 C76 C91 121.8(6) . .
C78 C77 C76 118.2(6) . .
C78 C77 H77 120.9 . .
C76 C77 H77 120.9 . .
N73 C78 C77 123.1(6) . .
N73 C78 H78 118.4 . .
C77 C78 H78 118.4 . .
C84 N79 C80 118.8(6) . .
C84 N79 Zn7 121.8(4) . .
C80 N79 Zn7 119.4(5) . .
N79 C80 C81 122.3(6) . .
N79 C80 H80 118.8 . .
C81 C80 H80 118.8 . .
C80 C81 C82 118.9(6) . .
C80 C81 H81 120.6 . .
C82 C81 H81 120.6 . .
C83 C82 C81 119.1(6) . .
C83 C82 C93 121.6(6) . .
C81 C82 C93 119.3(6) . .
C82 C83 C84 118.3(6) . .
C82 C83 H83 120.8 . .
C84 C83 H83 120.8 . .
N79 C84 C83 122.6(6) . .
N79 C84 H84 118.7 . .
C83 C84 H84 118.7 . .
C86 N85 C90 117.8(6) . .
C86 N85 Zn8 118.0(5) . .
C90 N85 Zn8 124.1(5) . .
N85 C86 C87 123.0(7) . .
N85 C86 H86 118.5 . .
C87 C86 H86 118.5 . .
C86 C87 C88 119.5(7) . .
C86 C87 H87 120.3 . .
C88 C87 H87 120.3 . .
C87 C88 C89 117.9(6) . .
C87 C88 C95 119.5(6) . .
C89 C88 C95 122.6(6) . .
C90 C89 C88 119.1(6) . .
C90 C89 H89 120.4 . .
C88 C89 H89 120.4 . .
N85 C90 C89 122.7(6) . .
N96 C91 N92 125.0(6) . .
N96 C91 C76 117.3(6) . .
N92 C91 C76 117.7(6) . .
C91 N92 C93 114.3(6) . .
N94 C93 N92 126.3(6) . .
N94 C93 C82 119.0(5) . .
N92 C93 C82 114.7(6) . .
C93 N94 C95 114.1(5) . .
N94 C95 N96 124.9(6) . .
N94 C95 C88 119.6(6) . .
N96 C95 C88 115.5(5) . .
C91 N96 C95 115.4(5) . .
C102 N97 C98 118.7(6) . .
C102 N97 Zn8 124.8(5) . .
C98 N97 Zn8 116.5(4) . .
N97 C98 C99 121.6(6) . .
N97 C98 H98 119.2 . .
C99 C98 H98 119.2 . .
C98 C99 C100 119.8(6) . .
C98 C99 H99 120.1 . .
C100 C99 H99 120.1 . .
C99 C100 C101 117.9(6) . .
C99 C100 C115 120.6(6) . .
C101 C100 C115 121.4(6) . .
C102 C101 C100 119.6(6) . .
C102 C101 H101 120.2 . .
C100 C101 H101 120.2 . .
N97 C102 C101 122.3(6) . .
N97 C102 H102 118.8 . .
C101 C102 H102 118.8 . .
C108 N103 C104 117.9(6) . .
C108 N103 Zn9 118.5(5) . .
C104 N103 Zn9 123.6(5) . .
N103 C104 C105 123.2(6) . .
N103 C104 H104 118.4 . .
C105 C104 H104 118.4 . .
C104 C105 C106 118.5(6) . .
C104 C105 H105 120.7 . .
C106 C105 H105 120.7 . .
C105 C106 C107 118.1(7) . .
C105 C106 C117 122.0(6) . .
C107 C106 C117 119.8(6) . .
C108 C107 C106 119.5(8) . .
C108 C107 H107 120.3 . .
C106 C107 H107 120.3 . .
N103 C108 C107 122.7(7) . .
N103 C108 H108 118.6 . .
C107 C108 H108 118.6 . .
C114 N109 C110 118.5(5) . .
C114 N109 Zn5 120.5(4) . 1_455
C110 N109 Zn5 120.8(4) . 1_455
N109 C110 C111 122.0(6) . .
N109 C110 H110 119.0 . .
C111 C110 H110 119.0 . .
C112 C111 C110 119.6(6) . .
C112 C111 H111 120.2 . .
C110 C111 H111 120.2 . .
C111 C112 C113 118.0(6) . .
C111 C112 C119 120.8(6) . .
C113 C112 C119 121.2(6) . .
C114 C113 C112 119.3(6) . .
C114 C113 H113 120.4 . .
C112 C113 H113 120.4 . .
N109 C114 C113 122.7(6) . .
N109 C114 H114 118.7 . .
C113 C114 H114 118.7 . .
N116 C115 N120 125.6(6) . .
N116 C115 C100 118.2(6) . .
N120 C115 C100 116.2(6) . .
C115 N116 C117 115.0(6) . .
N116 C117 N118 125.6(6) . .
N116 C117 C106 117.4(6) . .
N118 C117 C106 116.9(6) . .
C119 N118 C117 113.7(5) . .
N118 C119 N120 126.3(6) . .
N118 C119 C112 117.4(5) . .
N120 C119 C112 116.3(5) . .
C119 N120 C115 113.4(5) . .
C126 N121 C122 118.1(6) . .
C126 N121 Zn9 120.4(4) . .
C122 N121 Zn9 121.4(5) . .
N121 C122 C123 122.5(7) . .
N121 C122 H122 118.7 . .
C123 C122 H122 118.7 . .
C122 C123 C124 118.8(7) . .
C122 C123 H123 120.6 . .
C124 C123 H123 120.6 . .
C125 C124 C123 119.3(6) . .
C125 C124 C139 121.6(6) . .
C123 C124 C139 119.1(6) . .
C124 C125 C126 118.1(7) . .
C124 C125 H125 121.0 . .
C126 C125 H125 121.0 . .
N121 C126 C125 123.3(6) . .
N121 C126 H126 118.4 . .
C125 C126 H126 118.4 . .
C128 N127 C132 116.7(8) . .
C128 N127 Zn11 124.4(6) . 1_546
C132 N127 Zn11 118.9(6) . 1_546
N127 C128 C129 123.5(9) . .
N127 C128 H128 118.2 . .
C129 C128 H128 118.2 . .
C130 C129 C128 119.0(8) . .
C130 C129 H129 120.5 . .
C128 C129 H129 120.5 . .
C131 C130 C129 117.9(8) . .
C131 C130 C141 118.1(7) . .
C129 C130 C141 123.8(7) . .
C130 C131 C132 119.9(8) . .
C130 C131 H131 120.1 . .
C132 C131 H131 120.1 . .
N127 C132 C131 122.9(8) . .
N127 C132 H132 118.5 . .
C131 C132 H132 118.5 . .
C138 N133 C134 118.5(6) . .
C138 N133 Zn2 123.0(5) . 1_556
C134 N133 Zn2 117.5(5) . 1_556
N133 C134 C135 122.1(7) . .
N133 C134 H134 118.9 . .
C135 C134 H134 118.9 . .
C136 C135 C134 119.7(8) . .
C136 C135 H135 120.2 . .
C134 C135 H135 120.2 . .
C135 C136 C137 118.1(7) . .
C135 C136 C143 118.9(7) . .
C137 C136 C143 123.0(6) . .
C136 C137 C138 118.8(6) . .
C136 C137 H137 120.6 . .
C138 C137 H137 120.6 . .
N133 C138 C137 122.8(7) . .
N133 C138 H138 118.6 . .
C137 C138 H138 118.6 . .
N144 C139 N140 125.9(6) . .
N144 C139 C124 116.0(6) . .
N140 C139 C124 118.0(6) . .
C139 N140 C141 113.4(6) . .
N142 C141 N140 125.7(6) . .
N142 C141 C130 115.6(6) . .
N140 C141 C130 118.5(6) . .
C143 N142 C141 115.1(6) . .
N142 C143 N144 125.5(6) . .
N142 C143 C136 116.5(6) . .
N144 C143 C136 117.9(6) . .
C139 N144 C143 114.2(6) . .
C150 N145 C146 118.3(6) . .
C150 N145 Zn7 117.2(4) . .
C146 N145 Zn7 124.5(5) . .
N145 C146 C147 122.5(6) . .
N145 C146 H146 118.7 . .
C147 C146 H146 118.7 . .
C146 C147 C148 119.1(6) . .
C146 C147 H147 120.4 . .
C148 C147 H147 120.4 . .
C147 C148 C149 119.0(6) . .
C147 C148 C163 121.7(6) . .
C149 C148 C163 119.2(6) . .
C150 C149 C148 118.4(7) . .
C150 C149 H149 120.8 . .
C148 C149 H149 120.8 . .
N145 C150 C149 122.7(6) . .
N145 C150 H150 118.6 . .
C149 C150 H150 118.6 . .
C152 N151 C156 119.0(6) . .
C152 N151 Zn10 122.4(5) . .
C156 N151 Zn10 118.6(5) . .
N151 C152 C153 121.7(6) . .
N151 C152 H152 119.1 . .
C153 C152 H152 119.1 . .
C154 C153 C152 119.5(6) . .
C154 C153 H153 120.3 . .
C152 C153 H153 120.3 . .
C153 C154 C155 118.6(6) . .
C153 C154 C165 122.2(6) . .
C155 C154 C165 119.2(6) . .
C154 C155 C156 119.1(6) . .
C154 C155 H155 120.4 . .
C156 C155 H155 120.4 . .
N151 C156 C155 122.0(6) . .
N151 C156 H156 119.0 . .
C155 C156 H156 119.0 . .
C158 N157 C162 117.8(7) . .
C158 N157 Zn11 122.7(5) . .
C162 N157 Zn11 119.5(5) . .
N157 C158 C159 123.0(7) . .
N157 C158 H158 118.5 . .
C159 C158 H158 118.5 . .
C160 C159 C158 118.5(8) . .
C160 C159 H159 120.7 . .
C158 C159 H159 120.7 . .
C159 C160 C161 118.5(7) . .
C159 C160 C167 121.5(7) . .
C161 C160 C167 120.0(7) . .
C162 C161 C160 119.0(7) . .
C162 C161 H161 120.5 . .
C160 C161 H161 120.5 . .
N157 C162 C161 123.2(8) . .
N157 C162 H162 118.4 . .
C161 C162 H162 118.4 . .
N168 C163 N164 125.6(6) . .
N168 C163 C148 117.5(6) . .
N164 C163 C148 116.9(6) . .
C165 N164 C163 113.8(6) . .
N166 C165 N164 125.6(6) . .
N166 C165 C154 116.4(6) . .
N164 C165 C154 118.0(6) . .
C165 N166 C167 114.9(6) . .
N168 C167 N166 125.0(6) . .
N168 C167 C160 118.3(6) . .
N166 C167 C160 116.7(6) . .
C167 N168 C163 115.0(6) . .
C170 N169 C174 119.0(5) . .
C170 N169 Zn10 120.1(4) . .
C174 N169 Zn10 119.8(4) . .
N169 C170 C171 122.5(6) . .
N169 C170 H170 118.7 . .
C171 C170 H170 118.7 . .
C170 C171 C172 118.9(6) . .
C170 C171 H171 120.6 . .
C172 C171 H171 120.6 . .
C171 C172 C173 118.7(6) . .
C171 C172 C187 122.2(6) . .
C173 C172 C187 118.9(6) . .
C174 C173 C172 118.7(6) . .
C174 C173 H173 120.6 . .
C172 C173 H173 120.6 . .
N169 C174 C173 122.1(6) . .
N169 C174 H174 118.9 . .
C173 C174 H174 118.9 . .
C180 N175 C176 118.3(5) . .
C180 N175 Zn12 120.2(4) . .
C176 N175 Zn12 121.4(4) . .
N175 C176 C177 122.3(6) . .
N175 C176 H176 118.9 . .
C177 C176 H176 118.9 . .
C178 C177 C176 118.8(6) . .
C178 C177 H177 120.6 . .
C176 C177 H177 120.6 . .
C177 C178 C179 119.3(6) . .
C177 C178 C189 120.0(6) . .
C179 C178 C189 120.7(6) . .
C180 C179 C178 118.0(6) . .
C180 C179 H179 121.0 . .
C178 C179 H179 121.0 . .
N175 C180 C179 123.3(6) . .
N175 C180 H180 118.4 . .
C179 C180 H180 118.4 . .
C186 N181 C182 118.5(6) . .
C186 N181 Zn1 123.6(4) . 1_465
C182 N181 Zn1 117.8(4) . 1_465
N181 C182 C183 122.8(6) . .
N181 C182 H182 118.6 . .
C183 C182 H182 118.6 . .
C182 C183 C184 119.0(6) . .
C182 C183 H183 120.5 . .
C184 C183 H183 120.5 . .
C185 C184 C183 118.0(6) . .
C185 C184 C191 122.3(6) . .
C183 C184 C191 119.6(6) . .
C184 C185 C186 119.3(6) . .
C184 C185 H185 120.4 . .
C186 C185 H185 120.4 . .
N181 C186 C185 122.3(6) . .
N181 C186 H186 118.8 . .
C185 C186 H186 118.8 . .
N192 C187 N188 125.1(6) . .
N192 C187 C172 117.4(5) . .
N188 C187 C172 117.4(6) . .
C187 N188 C189 114.9(5) . .
N190 C189 N188 125.2(5) . .
N190 C189 C178 118.5(5) . .
N188 C189 C178 116.3(5) . .
C189 N190 C191 114.7(5) . .
N192 C191 N190 125.3(6) . .
N192 C191 C184 115.9(5) . .
N190 C191 C184 118.7(5) . .
C187 N192 C191 114.7(5) . .
O217 C201 O216 120.9(11) . .
O217 C201 C202 128.7(10) . .
O216 C201 C202 110.4(8) . .
C201 C202 C213 111.5(10) . .
C201 C202 C203 100.2(7) . .
C213 C202 C203 116.5(8) . .
C201 C202 H202 109.4 . .
C213 C202 H202 109.4 . .
C203 C202 H202 109.4 . .
C204 C203 C212 110.1(7) . .
C204 C203 C202 120.8(8) . .
C212 C203 C202 100.7(7) . .
C204 C203 H203 108.2 . .
C212 C203 H203 108.2 . .
C202 C203 H203 108.2 . .
C203 C204 C205 106.6(7) . .
C203 C204 H20A 110.4 . .
C205 C204 H20A 110.4 . .
C203 C204 H20B 110.4 . .
C205 C204 H20B 110.4 . .
H20A C204 H20B 108.6 . .
C204 C205 C206 113.6(7) . .
C204 C205 H20C 108.8 . .
C206 C205 H20C 108.8 . .
C204 C205 H20D 108.8 . .
C206 C205 H20D 108.8 . .
H20C C205 H20D 107.7 . .
C207 C206 C211 112.5(6) . .
C207 C206 C205 107.2(7) . .
C211 C206 C205 111.7(7) . .
C207 C206 C214 106.1(7) . .
C211 C206 C214 110.3(6) . .
C205 C206 C214 108.8(6) . .
C208 C207 C206 124.9(8) . .
C208 C207 H207 117.6 . .
C206 C207 H207 117.6 . .
C207 C208 C209 120.9(8) . .
C207 C208 H208 119.6 . .
C209 C208 H208 119.6 . .
O218 C209 C208 121.1(8) . .
O218 C209 C210 119.9(8) . .
C208 C209 C210 118.9(7) . .
C211 C210 C215 128.5(7) . .
C211 C210 C209 118.8(7) . .
C215 C210 C209 112.7(7) . .
C210 C211 C212 126.3(7) . .
C210 C211 C206 123.9(7) . .
C212 C211 C206 109.7(6) . .
O216 C212 C211 116.2(7) . .
O216 C212 C203 104.9(6) . .
C211 C212 C203 109.7(6) . .
O216 C212 H212 108.6 . .
C211 C212 H212 108.6 . .
C203 C212 H212 108.6 . .
C202 C213 H21A 109.5 . .
C202 C213 H21B 109.5 . .
H21A C213 H21B 109.5 . .
C202 C213 H21C 109.5 . .
H21A C213 H21C 109.5 . .
H21B C213 H21C 109.5 . .
C206 C214 H21D 109.5 . .
C206 C214 H21E 109.5 . .
H21D C214 H21E 109.5 . .
C206 C214 H21F 109.5 . .
H21D C214 H21F 109.5 . .
H21E C214 H21F 109.5 . .
C210 C215 H21G 109.5 . .
C210 C215 H21H 109.5 . .
H21G C215 H21H 109.5 . .
C210 C215 H21I 109.5 . .
H21G C215 H21I 109.5 . .
H21H C215 H21I 109.5 . .
C201 O216 C212 107.9(7) . .
O235 C219 O234 120.8(8) . .
O235 C219 C220 129.4(8) . .
O234 C219 C220 109.8(7) . .
C221 C220 C231 116.6(7) . .
C221 C220 C219 100.6(6) . .
C231 C220 C219 112.5(7) . .
C221 C220 H220 108.9 . .
C231 C220 H220 108.9 . .
C219 C220 H220 108.9 . .
C222 C221 C220 120.8(7) . .
C222 C221 C230 109.9(6) . .
C220 C221 C230 100.6(6) . .
C222 C221 H221 108.3 . .
C220 C221 H221 108.3 . .
C230 C221 H221 108.3 . .
C221 C222 C223 107.2(6) . .
C221 C222 H22A 110.3 . .
C223 C222 H22A 110.3 . .
C221 C222 H22B 110.3 . .
C223 C222 H22B 110.3 . .
H22A C222 H22B 108.5 . .
C222 C223 C224 113.8(6) . .
C222 C223 H22C 108.8 . .
C224 C223 H22C 108.8 . .
C222 C223 H22D 108.8 . .
C224 C223 H22D 108.8 . .
H22C C223 H22D 107.7 . .
C225 C224 C229 112.2(7) . .
C225 C224 C232 105.8(7) . .
C229 C224 C232 108.7(6) . .
C225 C224 C223 108.3(6) . .
C229 C224 C223 112.2(6) . .
C232 C224 C223 109.5(7) . .
C226 C225 C224 123.7(8) . .
C226 C225 H225 118.2 . .
C224 C225 H225 118.2 . .
C225 C226 C227 121.8(7) . .
C225 C226 H226 119.1 . .
C227 C226 H226 119.1 . .
O236 C227 C226 120.7(7) . .
O236 C227 C228 121.3(8) . .
C226 C227 C228 117.9(7) . .
C229 C228 C227 118.9(7) . .
C229 C228 C233 127.3(7) . .
C227 C228 C233 113.8(7) . .
C228 C229 C230 126.1(7) . .
C228 C229 C224 124.2(7) . .
C230 C229 C224 109.7(6) . .
O234 C230 C229 116.6(6) . .
O234 C230 C221 103.7(6) . .
C229 C230 C221 112.3(6) . .
O234 C230 H230 108.0 . .
C229 C230 H230 108.0 . .
C221 C230 H230 108.0 . .
C220 C231 H23A 109.5 . .
C220 C231 H23B 109.5 . .
H23A C231 H23B 109.5 . .
C220 C231 H23C 109.5 . .
H23A C231 H23C 109.5 . .
H23B C231 H23C 109.5 . .
C224 C232 H23D 109.5 . .
C224 C232 H23E 109.5 . .
H23D C232 H23E 109.5 . .
C224 C232 H23F 109.5 . .
H23D C232 H23F 109.5 . .
H23E C232 H23F 109.5 . .
C228 C233 H23G 109.5 . .
C228 C233 H23H 109.5 . .
H23G C233 H23H 109.5 . .
C228 C233 H23I 109.5 . .
H23G C233 H23I 109.5 . .
H23H C233 H23I 109.5 . .
C219 O234 C230 108.4(6) . .
O253 C237 O252 120.9(10) . .
O253 C237 C238 129.3(9) . .
O252 C237 C238 109.7(7) . .
C239 C238 C249 117.2(10) . .
C239 C238 C237 101.2(7) . .
C249 C238 C237 111.2(8) . .
C239 C238 H238 109.0 . .
C249 C238 H238 109.0 . .
C237 C238 H238 109.0 . .
C238 C239 C240 120.9(8) . .
C238 C239 C248 100.4(7) . .
C240 C239 C248 108.6(7) . .
C238 C239 H239 108.8 . .
C240 C239 H239 108.8 . .
C248 C239 H239 108.8 . .
C239 C240 C241 108.2(7) . .
C239 C240 H24A 110.1 . .
C241 C240 H24A 110.1 . .
C239 C240 H24B 110.1 . .
C241 C240 H24B 110.1 . .
H24A C240 H24B 108.4 . .
C240 C241 C242 114.6(7) . .
C240 C241 H24C 108.6 . .
C242 C241 H24C 108.6 . .
C240 C241 H24D 108.6 . .
C242 C241 H24D 108.6 . .
H24C C241 H24D 107.6 . .
C243 C242 C247 112.4(7) . .
C243 C242 C241 107.1(7) . .
C247 C242 C241 111.5(6) . .
C243 C242 C250 106.7(7) . .
C247 C242 C250 109.3(7) . .
C241 C242 C250 109.8(7) . .
C244 C243 C242 124.3(8) . .
C244 C243 H243 117.9 . .
C242 C243 H243 117.9 . .
C243 C244 C245 121.8(9) . .
C243 C244 H244 119.1 . .
C245 C244 H244 119.1 . .
O254 C245 C246 121.8(10) . .
O254 C245 C244 120.8(10) . .
C246 C245 C244 117.4(8) . .
C247 C246 C245 120.0(8) . .
C247 C246 C251 126.1(8) . .
C245 C246 C251 113.9(8) . .
C246 C247 C248 127.8(7) . .
C246 C247 C242 123.3(7) . .
C248 C247 C242 108.9(6) . .
O252 C248 C247 116.4(7) . .
O252 C248 C239 104.2(6) . .
C247 C248 C239 110.2(7) . .
O252 C248 H248 108.6 . .
C247 C248 H248 108.6 . .
C239 C248 H248 108.6 . .
C238 C249 H24E 109.5 . .
C238 C249 H24F 109.5 . .
H24E C249 H24F 109.5 . .
C238 C249 H24G 109.5 . .
H24E C249 H24G 109.5 . .
H24F C249 H24G 109.5 . .
C242 C250 H25A 109.5 . .
C242 C250 H25B 109.5 . .
H25A C250 H25B 109.5 . .
C242 C250 H25C 109.5 . .
H25A C250 H25C 109.5 . .
H25B C250 H25C 109.5 . .
C246 C251 H25D 109.5 . .
C246 C251 H25E 109.5 . .
H25D C251 H25E 109.5 . .
C246 C251 H25F 109.5 . .
H25D C251 H25F 109.5 . .
H25E C251 H25F 109.5 . .
C237 O252 C248 108.6(7) . .
O271 C255 O270 120.5(7) . .
O271 C255 C256 129.3(8) . .
O270 C255 C256 110.2(6) . .
C267 C256 C257 116.3(7) . .
C267 C256 C255 112.1(8) . .
C257 C256 C255 101.1(6) . .
C267 C256 H256 109.0 . .
C257 C256 H256 109.0 . .
C255 C256 H256 109.0 . .
C256 C257 C266 102.2(6) . .
C256 C257 C258 121.5(7) . .
C266 C257 C258 109.0(7) . .
C256 C257 H257 107.8 . .
C266 C257 H257 107.8 . .
C258 C257 H257 107.8 . .
C259 C258 C257 107.2(7) . .
C259 C258 H25G 110.3 . .
C257 C258 H25G 110.3 . .
C259 C258 H25H 110.3 . .
C257 C258 H25H 110.3 . .
H25G C258 H25H 108.5 . .
C258 C259 C260 115.0(9) . .
C258 C259 H25I 108.5 . .
C260 C259 H25I 108.5 . .
C258 C259 H25J 108.5 . .
C260 C259 H25J 108.5 . .
H25I C259 H25J 107.5 . .
C261 C260 C265 112.0(8) . .
C261 C260 C268 105.7(9) . .
C265 C260 C268 109.6(10) . .
C261 C260 C259 107.7(10) . .
C265 C260 C259 111.9(8) . .
C268 C260 C259 109.8(9) . .
C262 C261 C260 124.7(10) . .
C262 C261 H261 117.6 . .
C260 C261 H261 117.6 . .
C261 C262 C263 120.7(10) . .
C261 C262 H262 119.6 . .
C263 C262 H262 119.6 . .
O272 C263 C262 119.9(10) . .
O272 C263 C264 121.7(9) . .
C262 C263 C264 118.3(8) . .
C265 C264 C263 119.9(8) . .
C265 C264 C269 125.9(8) . .
C263 C264 C269 114.2(8) . .
C264 C265 C266 126.3(8) . .
C264 C265 C260 124.2(9) . .
C266 C265 C260 109.4(7) . .
O270 C266 C265 117.0(6) . .
O270 C266 C257 104.4(6) . .
C265 C266 C257 109.1(7) . .
O270 C266 H266 108.7 . .
C265 C266 H266 108.7 . .
C257 C266 H266 108.7 . .
C256 C267 H26A 109.5 . .
C256 C267 H26B 109.5 . .
H26A C267 H26B 109.5 . .
C256 C267 H26C 109.5 . .
H26A C267 H26C 109.5 . .
H26B C267 H26C 109.5 . .
C260 C268 H26D 109.5 . .
C260 C268 H26E 109.5 . .
H26D C268 H26E 109.5 . .
C260 C268 H26F 109.5 . .
H26D C268 H26F 109.5 . .
H26E C268 H26F 109.5 . .
C264 C269 H26G 109.5 . .
C264 C269 H26H 109.5 . .
H26G C269 H26H 109.5 . .
C264 C269 H26I 109.5 . .
H26G C269 H26I 109.5 . .
H26H C269 H26I 109.5 . .
C255 O270 C266 108.8(5) . .
O289 C273 O288 120.0(12) . .
O289 C273 C274 129.1(13) . .
O288 C273 C274 110.8(11) . .
C273 C274 C285 113.7(14) . .
C273 C274 C275 102.7(9) . .
C285 C274 C275 115.2(11) . .
C273 C274 H274 108.3 . .
C285 C274 H274 108.3 . .
C275 C274 H274 108.3 . .
C276 C275 C274 123.1(11) . .
C276 C275 C284 107.9(11) . .
C274 C275 C284 100.8(9) . .
C276 C275 H275 108.0 . .
C274 C275 H275 108.0 . .
C284 C275 H275 108.0 . .
C275 C276 C277 108.1(10) . .
C275 C276 H27A 110.1 . .
C277 C276 H27A 110.1 . .
C275 C276 H27B 110.1 . .
C277 C276 H27B 110.1 . .
H27A C276 H27B 108.4 . .
C278 C277 C276 114.7(11) . .
C278 C277 H27C 108.6 . .
C276 C277 H27C 108.6 . .
C278 C277 H27D 108.6 . .
C276 C277 H27D 108.6 . .
H27C C277 H27D 107.6 . .
C279 C278 C286 108.2(13) . .
C279 C278 C283 111.1(12) . .
C286 C278 C283 112.6(12) . .
C279 C278 C277 106.2(13) . .
C286 C278 C277 110.7(13) . .
C283 C278 C277 107.9(10) . .
C280 C279 C278 125.8(13) . .
C280 C279 H279 117.1 . .
C278 C279 H279 117.1 . .
C279 C280 C281 121.4(14) . .
C279 C280 H280 119.3 . .
C281 C280 H280 119.3 . .
O290 C281 C280 120.4(14) . .
O290 C281 C282 121.5(14) . .
C280 C281 C282 118.0(14) . .
C283 C282 C281 118.9(12) . .
C283 C282 C287 125.8(11) . .
C281 C282 C287 115.3(12) . .
C282 C283 C284 127.2(11) . .
C282 C283 C278 124.6(11) . .
C284 C283 C278 107.4(11) . .
O288 C284 C283 116.2(10) . .
O288 C284 C275 103.6(10) . .
C283 C284 C275 109.6(10) . .
O288 C284 H284 109.1 . .
C283 C284 H284 109.1 . .
C275 C284 H284 109.1 . .
C274 C285 H28A 109.5 . .
C274 C285 H28B 109.5 . .
H28A C285 H28B 109.5 . .
C274 C285 H28C 109.5 . .
H28A C285 H28C 109.5 . .
H28B C285 H28C 109.5 . .
C278 C286 H28D 109.5 . .
C278 C286 H28E 109.5 . .
H28D C286 H28E 109.5 . .
C278 C286 H28F 109.5 . .
H28D C286 H28F 109.5 . .
H28E C286 H28F 109.5 . .
C282 C287 H28G 109.5 . .
C282 C287 H28H 109.5 . .
H28G C287 H28H 109.5 . .
C282 C287 H28I 109.5 . .
H28G C287 H28I 109.5 . .
H28H C287 H28I 109.5 . .
C273 O288 C284 108.7(9) . .
C91A C90A C95A 113.0(17) . .
C91A C90A H90A 109.0 . .
C95A C90A H90A 109.0 . .
C91A C90A H90B 109.0 . .
C95A C90A H90B 109.0 . .
H90A C90A H90B 107.8 . .
C90A C91A C92A 111.2(10) . .
C90A C91A H91A 109.4 . .
C92A C91A H91A 109.4 . .
C90A C91A H91B 109.4 . .
C92A C91A H91B 109.4 . .
H91A C91A H91B 108.0 . .
C93A C92A C91A 110.9(14) . .
C93A C92A H92A 109.5 . .
C91A C92A H92A 109.5 . .
C93A C92A H92B 109.5 . .
C91A C92A H92B 109.5 . .
H92A C92A H92B 108.0 . .
C94A C93A C92A 109.9(13) . .
C94A C93A H93A 109.7 . .
C92A C93A H93A 109.7 . .
C94A C93A H93B 109.7 . .
C92A C93A H93B 109.7 . .
H93A C93A H93B 108.2 . .
C95A C94A C93A 112.6(12) . .
C95A C94A H94A 109.1 . .
C93A C94A H94A 109.1 . .
C95A C94A H94B 109.1 . .
C93A C94A H94B 109.1 . .
H94A C94A H94B 107.8 . .
C90A C95A C94A 112.2(13) . .
C90A C95A H95A 109.2 . .
C94A C95A H95A 109.2 . .
C90A C95A H95B 109.2 . .
C94A C95A H95B 109.2 . .
H95A C95A H95B 107.9 . .
C91B C90B C95B 110.2(9) . .
C91B C90B H90C 109.6 . .
C95B C90B H90C 109.6 . .
C91B C90B H90D 109.6 . .
C95B C90B H90D 109.6 . .
H90C C90B H90D 108.1 . .
C92B C91B C90B 112.4(9) . .
C92B C91B H91C 109.1 . .
C90B C91B H91C 109.1 . .
C92B C91B H91D 109.1 . .
C90B C91B H91D 109.1 . .
H91C C91B H91D 107.9 . .
C91B C92B C93B 111.1(9) . .
C91B C92B H92C 109.4 . .
C93B C92B H92C 109.4 . .
C91B C92B H92D 109.4 . .
C93B C92B H92D 109.4 . .
H92C C92B H92D 108.0 . .
C92B C93B C94B 111.2(11) . .
C92B C93B H93C 109.4 . .
C94B C93B H93C 109.4 . .
C92B C93B H93D 109.4 . .
C94B C93B H93D 109.4 . .
H93C C93B H93D 108.0 . .
C95B C94B C93B 111.9(9) . .
C95B C94B H94C 109.2 . .
C93B C94B H94C 109.2 . .
C95B C94B H94D 109.2 . .
C93B C94B H94D 109.2 . .
H94C C94B H94D 107.9 . .
C94B C95B C90B 110.3(10) . .
C94B C95B H95C 109.6 . .
C90B C95B H95C 109.6 . .
C94B C95B H95D 109.6 . .
C90B C95B H95D 109.6 . .
H95C C95B H95D 108.1 . .
C95C C90C C91C 112.8(14) . .
C95C C90C H90E 109.0 . .
C91C C90C H90E 109.0 . .
C95C C90C H90F 109.0 . .
C91C C90C H90F 109.0 . .
H90E C90C H90F 107.8 . .
C90C C91C C92C 107.0(14) . .
C90C C91C H91E 110.3 . .
C92C C91C H91E 110.3 . .
C90C C91C H91F 110.3 . .
C92C C91C H91F 110.3 . .
H91E C91C H91F 108.6 . .
C93C C92C C91C 111.2(13) . .
C93C C92C H92E 109.4 . .
C91C C92C H92E 109.4 . .
C93C C92C H92F 109.4 . .
C91C C92C H92F 109.4 . .
H92E C92C H92F 108.0 . .
C92C C93C C94C 110.1(14) . .
C92C C93C H93E 109.6 . .
C94C C93C H93E 109.6 . .
C92C C93C H93F 109.6 . .
C94C C93C H93F 109.6 . .
H93E C93C H93F 108.2 . .
C95C C94C C93C 112.4(13) . .
C95C C94C H94E 109.1 . .
C93C C94C H94E 109.1 . .
C95C C94C H94F 109.1 . .
C93C C94C H94F 109.1 . .
H94E C94C H94F 107.9 . .
C90C C95C C94C 110.3(12) . .
C90C C95C H95E 109.6 . .
C94C C95C H95E 109.6 . .
C90C C95C H95F 109.6 . .
C94C C95C H95F 109.6 . .
H95E C95C H95F 108.1 . .
C91D C90D C95D 111.8(8) . .
C91D C90D H90G 109.3 . .
C95D C90D H90G 109.3 . .
C91D C90D H90H 109.3 . .
C95D C90D H90H 109.3 . .
H90G C90D H90H 107.9 . .
C92D C91D C90D 111.5(9) . .
C92D C91D H91G 109.3 . .
C90D C91D H91G 109.3 . .
C92D C91D H91H 109.3 . .
C90D C91D H91H 109.3 . .
H91G C91D H91H 108.0 . .
C91D C92D C93D 110.0(8) . .
C91D C92D H92G 109.7 . .
C93D C92D H92G 109.7 . .
C91D C92D H92H 109.7 . .
C93D C92D H92H 109.7 . .
H92G C92D H92H 108.2 . .
C94D C93D C92D 110.1(8) . .
C94D C93D H93G 109.6 . .
C92D C93D H93G 109.6 . .
C94D C93D H93H 109.6 . .
C92D C93D H93H 109.6 . .
H93G C93D H93H 108.2 . .
C93D C94D C95D 110.8(8) . .
C93D C94D H94G 109.5 . .
C95D C94D H94G 109.5 . .
C93D C94D H94H 109.5 . .
C95D C94D H94H 109.5 . .
H94G C94D H94H 108.1 . .
C94D C95D C90D 109.9(8) . .
C94D C95D H95G 109.7 . .
C90D C95D H95G 109.7 . .
C94D C95D H95H 109.7 . .
C90D C95D H95H 109.7 . .
H95G C95D H95H 108.2 . .
C91E C90E C95E 110.3(8) . .
C91E C90E H90I 109.6 . .
C95E C90E H90I 109.6 . .
C91E C90E H90J 109.6 . .
C95E C90E H90J 109.6 . .
H90I C90E H90J 108.1 . .
C90E C91E C92E 112.0(8) . .
C90E C91E H91I 109.2 . .
C92E C91E H91I 109.2 . .
C90E C91E H91J 109.2 . .
C92E C91E H91J 109.2 . .
H91I C91E H91J 107.9 . .
C93E C92E C91E 110.8(8) . .
C93E C92E H92I 109.5 . .
C91E C92E H92I 109.5 . .
C93E C92E H92J 109.5 . .
C91E C92E H92J 109.5 . .
H92I C92E H92J 108.1 . .
C94E C93E C92E 111.9(8) . .
C94E C93E H93I 109.2 . .
C92E C93E H93I 109.2 . .
C94E C93E H93J 109.2 . .
C92E C93E H93J 109.2 . .
H93I C93E H93J 107.9 . .
C93E C94E C95E 111.0(7) . .
C93E C94E H94I 109.4 . .
C95E C94E H94I 109.4 . .
C93E C94E H94J 109.4 . .
C95E C94E H94J 109.4 . .
H94I C94E H94J 108.0 . .
C90E C95E C94E 110.0(7) . .
C90E C95E H95I 109.7 . .
C94E C95E H95I 109.7 . .
C90E C95E H95J 109.7 . .
C94E C95E H95J 109.7 . .
H95I C95E H95J 108.2 . .
C95F C90F C91F 112.6(12) . .
C95F C90F H90K 109.1 . .
C91F C90F H90K 109.1 . .
C95F C90F H90L 109.1 . .
C91F C90F H90L 109.1 . .
H90K C90F H90L 107.8 . .
C92F C91F C90F 110.5(14) . .
C92F C91F H91K 109.6 . .
C90F C91F H91K 109.6 . .
C92F C91F H91L 109.6 . .
C90F C91F H91L 109.6 . .
H91K C91F H91L 108.1 . .
C91F C92F C93F 112.0(14) . .
C91F C92F H92K 109.2 . .
C93F C92F H92K 109.2 . .
C91F C92F H92L 109.2 . .
C93F C92F H92L 109.2 . .
H92K C92F H92L 107.9 . .
C92F C93F C94F 112.9(11) . .
C92F C93F H93K 109.0 . .
C94F C93F H93K 109.0 . .
C92F C93F H93L 109.0 . .
C94F C93F H93L 109.0 . .
H93K C93F H93L 107.8 . .
C95F C94F C93F 109.0(16) . .
C95F C94F H94K 109.9 . .
C93F C94F H94K 109.9 . .
C95F C94F H94L 109.9 . .
C93F C94F H94L 109.9 . .
H94K C94F H94L 108.3 . .
C94F C95F C90F 109.4(14) . .
C94F C95F H95K 109.8 . .
C90F C95F H95K 109.8 . .
C94F C95F H95L 109.8 . .
C90F C95F H95L 109.8 . .
H95K C95F H95L 108.2 . .
C95G C90G C91G 111(2) . .
C95G C90G H90M 109.5 . .
C91G C90G H90M 109.5 . .
C95G C90G H90N 109.5 . .
C91G C90G H90N 109.5 . .
H90M C90G H90N 108.1 . .
C92G C91G C90G 116.6(16) . .
C92G C91G H91M 108.1 . .
C90G C91G H91M 108.1 . .
C92G C91G H91N 108.1 . .
C90G C91G H91N 108.1 . .
H91M C91G H91N 107.3 . .
C93G C92G C91G 110(2) . .
C93G C92G H92M 109.6 . .
C91G C92G H92M 109.6 . .
C93G C92G H92N 109.6 . .
C91G C92G H92N 109.6 . .
H92M C92G H92N 108.1 . .
C92G C93G C94G 109(2) . .
C92G C93G H93M 109.8 . .
C94G C93G H93M 109.8 . .
C92G C93G H93N 109.8 . .
C94G C93G H93N 109.8 . .
H93M C93G H93N 108.2 . .
C93G C94G C95G 113(2) . .
C93G C94G H94M 109.1 . .
C95G C94G H94M 109.1 . .
C93G C94G H94N 109.1 . .
C95G C94G H94N 109.1 . .
H94M C94G H94N 107.8 . .
C90G C95G C94G 114(2) . .
C90G C95G H95M 108.8 . .
C94G C95G H95M 108.8 . .
C90G C95G H95N 108.8 . .
C94G C95G H95N 108.8 . .
H95M C95G H95N 107.7 . .
C91H C90H C95H 115(2) . .
C91H C90H H90O 108.6 . .
C95H C90H H90O 108.6 . .
C91H C90H H90P 108.6 . .
C95H C90H H90P 108.6 . .
H90O C90H H90P 107.6 . .
C90H C91H C92H 126(2) . .
C90H C91H H91O 105.7 . .
C92H C91H H91O 105.7 . .
C90H C91H H91P 105.7 . .
C92H C91H H91P 105.7 . .
H91O C91H H91P 106.1 . .
C91H C92H C93H 115(2) . .
C91H C92H H92O 108.5 . .
C93H C92H H92O 108.5 . .
C91H C92H H92P 108.5 . .
C93H C92H H92P 108.5 . .
H92O C92H H92P 107.5 . .
C92H C93H C94H 115(2) . .
C92H C93H H93O 108.5 . .
C94H C93H H93O 108.5 . .
C92H C93H H93P 108.5 . .
C94H C93H H93P 108.5 . .
H93O C93H H93P 107.5 . .
C95H C94H C93H 123(3) . .
C95H C94H H94O 106.5 . .
C93H C94H H94O 106.5 . .
C95H C94H H94P 106.5 . .
C93H C94H H94P 106.5 . .
H94O C94H H94P 106.5 . .
C94H C95H C90H 111(3) . .
C94H C95H H95O 109.4 . .
C90H C95H H95O 109.4 . .
C94H C95H H95P 109.4 . .
C90H C95H H95P 109.4 . .
H95O C95H H95P 108.0 . .
C95I C90I C91I 116(2) . .
C95I C90I H90Q 108.3 . .
C91I C90I H90Q 108.3 . .
C95I C90I H90R 108.3 . .
C91I C90I H90R 108.3 . .
H90Q C90I H90R 107.4 . .
C90I C91I C92I 106(2) . .
C90I C91I H91Q 110.6 . .
C92I C91I H91Q 110.6 . .
C90I C91I H91R 110.6 . .
C92I C91I H91R 110.6 . .
H91Q C91I H91R 108.7 . .
C91I C92I C93I 106.3(19) . .
C91I C92I H92Q 110.5 . .
C93I C92I H92Q 110.5 . .
C91I C92I H92R 110.5 . .
C93I C92I H92R 110.5 . .
H92Q C92I H92R 108.7 . .
C94I C93I C92I 111(2) . .
C94I C93I H93Q 109.4 . .
C92I C93I H93Q 109.4 . .
C94I C93I H93R 109.4 . .
C92I C93I H93R 109.4 . .
H93Q C93I H93R 108.0 . .
C95I C94I C93I 115(2) . .
C95I C94I H94Q 108.5 . .
C93I C94I H94Q 108.5 . .
C95I C94I H94R 108.5 . .
C93I C94I H94R 108.5 . .
H94Q C94I H94R 107.5 . .
C90I C95I C94I 121(2) . .
C90I C95I H95Q 107.1 . .
C94I C95I H95Q 107.1 . .
C90I C95I H95R 107.1 . .
C94I C95I H95R 107.1 . .
H95Q C95I H95R 106.8 . .
C95K C90K C91K 112(2) . .
C95K C90K H90S 109.1 . .
C91K C90K H90S 109.1 . .
C95K C90K H90T 109.1 . .
C91K C90K H90T 109.1 . .
H90S C90K H90T 107.9 . .
C92K C91K C90K 113(2) . .
C92K C91K H91S 108.9 . .
C90K C91K H91S 108.9 . .
C92K C91K H91T 108.9 . .
C90K C91K H91T 108.9 . .
H91S C91K H91T 107.7 . .
C93K C92K C91K 113(3) . .
C93K C92K H92S 109.0 . .
C91K C92K H92S 109.0 . .
C93K C92K H92T 109.0 . .
C91K C92K H92T 109.0 . .
H92S C92K H92T 107.8 . .
C92K C93K C94K 112(2) . .
C92K C93K H93S 109.2 . .
C94K C93K H93S 109.2 . .
C92K C93K H93T 109.2 . .
C94K C93K H93T 109.2 . .
H93S C93K H93T 107.9 . .
C95K C94K C93K 114(2) . .
C95K C94K H94S 108.7 . .
C93K C94K H94S 108.7 . .
C95K C94K H94T 108.7 . .
C93K C94K H94T 108.7 . .
H94S C94K H94T 107.6 . .
C94K C95K C90K 112(3) . .
C94K C95K H95S 109.1 . .
C90K C95K H95S 109.1 . .
C94K C95K H95T 109.1 . .
C90K C95K H95T 109.1 . .
H95S C95K H95T 107.9 . .
C95L C90L C91L 108(2) . .
C95L C90L H90U 110.2 . .
C91L C90L H90U 110.2 . .
C95L C90L H90V 110.2 . .
C91L C90L H90V 110.2 . .
H90U C90L H90V 108.5 . .
C92L C91L C90L 115(2) . .
C92L C91L H91U 108.6 . .
C90L C91L H91U 108.6 . .
C92L C91L H91V 108.6 . .
C90L C91L H91V 108.6 . .
H91U C91L H91V 107.6 . .
C91L C92L C93L 114(2) . .
C91L C92L H92U 108.8 . .
C93L C92L H92U 108.8 . .
C91L C92L H92V 108.8 . .
C93L C92L H92V 108.8 . .
H92U C92L H92V 107.7 . .
C94L C93L C92L 110(2) . .
C94L C93L H93U 109.7 . .
C92L C93L H93U 109.7 . .
C94L C93L H93V 109.7 . .
C92L C93L H93V 109.7 . .
H93U C93L H93V 108.2 . .
C95L C94L C93L 116(2) . .
C95L C94L H94U 108.2 . .
C93L C94L H94U 108.2 . .
C95L C94L H94V 108.2 . .
C93L C94L H94V 108.2 . .
H94U C94L H94V 107.4 . .
C90L C95L C94L 113(2) . .
C90L C95L H95U 108.9 . .
C94L C95L H95U 108.9 . .
C90L C95L H95V 108.9 . .
C94L C95L H95V 108.9 . .
H95U C95L H95V 107.7 . .
C91M C90M C95M 113(2) . .
C91M C90M H90W 109.1 . .
C95M C90M H90W 109.1 . .
C91M C90M H90X 109.1 . .
C95M C90M H90X 109.1 . .
H90W C90M H90X 107.8 . .
C92M C91M C90M 107.4(19) . .
C92M C91M H91W 110.2 . .
C90M C91M H91W 110.2 . .
C92M C91M H91X 110.2 . .
C90M C91M H91X 110.2 . .
H91W C91M H91X 108.5 . .
C91M C92M C93M 110(2) . .
C91M C92M H92W 109.6 . .
C93M C92M H92W 109.6 . .
C91M C92M H92X 109.6 . .
C93M C92M H92X 109.6 . .
H92W C92M H92X 108.1 . .
C94M C93M C92M 112(2) . .
C94M C93M H93W 109.2 . .
C92M C93M H93W 109.2 . .
C94M C93M H93X 109.2 . .
C92M C93M H93X 109.2 . .
H93W C93M H93X 107.9 . .
C93M C94M C95M 104.1(19) . .
C93M C94M H94W 110.9 . .
C95M C94M H94W 110.9 . .
C93M C94M H94X 110.9 . .
C95M C94M H94X 110.9 . .
H94W C94M H94X 109.0 . .
C90M C95M C94M 109(2) . .
C90M C95M H95W 109.9 . .
C94M C95M H95W 109.9 . .
C90M C95M H95X 109.9 . .
C94M C95M H95X 109.9 . .
H95W C95M H95X 108.3 . .
C95J C90J C91J 111(2) . .
C95J C90J H90Y 109.5 . .
C91J C90J H90Y 109.5 . .
C95J C90J H90Z 109.5 . .
C91J C90J H90Z 109.5 . .
H90Y C90J H90Z 108.1 . .
C90J C91J C92J 107.0(17) . .
C90J C91J H91Y 110.3 . .
C92J C91J H91Y 110.3 . .
C90J C91J H91Z 110.3 . .
C92J C91J H91Z 110.3 . .
H91Y C91J H91Z 108.6 . .
C91J C92J C93J 112.7(18) . .
C91J C92J H92Y 109.0 . .
C93J C92J H92Y 109.0 . .
C91J C92J H92Z 109.0 . .
C93J C92J H92Z 109.0 . .
H92Y C92J H92Z 107.8 . .
C94J C93J C92J 108(2) . .
C94J C93J H93Y 110.0 . .
C92J C93J H93Y 110.0 . .
C94J C93J H93Z 110.0 . .
C92J C93J H93Z 110.0 . .
H93Y C93J H93Z 108.4 . .
C93J C94J C95J 110.3(18) . .
C93J C94J H94Y 109.6 . .
C95J C94J H94Y 109.6 . .
C93J C94J H94Z 109.6 . .
C95J C94J H94Z 109.6 . .
H94Y C94J H94Z 108.1 . .
C90J C95J C94J 111.4(19) . .
C90J C95J H95Y 109.3 . .
C94J C95J H95Y 109.3 . .
C90J C95J H95Z 109.3 . .
C94J C95J H95Z 109.3 . .
H95Y C95J H95Z 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C6 1.323(9) .
N1 C2 1.347(9) .
N1 Zn1 2.060(6) .
I1 Zn1 2.5509(10) .
Zn1 N181 2.094(5) 1_645
Zn1 I2 2.5422(10) .
C2 C3 1.379(10) .
C2 H2 0.9500 .
Zn2 N133 2.073(5) 1_554
Zn2 N7 2.092(5) .
Zn2 I4 2.5368(12) .
Zn2 I3 2.5463(12) .
C3 C4 1.393(9) .
C3 H3 0.9500 .
Zn3 N25 2.070(5) .
Zn3 N13 2.076(5) .
Zn3 I5 2.5218(9) .
Zn3 I6 2.5628(10) .
C4 C5 1.399(9) .
C4 C19 1.480(9) .
Zn4 N31 2.059(5) .
Zn4 N49 2.069(6) .
Zn4 I7 2.5409(10) .
Zn4 I8 2.5577(10) .
C5 C6 1.384(10) .
C5 H5 0.9500 .
Zn5 N37 2.066(5) .
Zn5 N109 2.079(5) 1_655
Zn5 I10 2.5402(10) .
Zn5 I9 2.5455(10) .
C6 H6 0.9500 .
Zn6 N55 2.064(5) .
Zn6 N73 2.067(5) .
Zn6 I12 2.5054(10) .
Zn6 I11 2.5621(11) .
N7 C8 1.329(10) .
N7 C12 1.338(9) .
Zn7 N145 2.070(6) .
Zn7 N79 2.072(5) .
Zn7 I13 2.5237(10) .
Zn7 I14 2.5506(10) .
C8 C9 1.387(10) .
C8 H8 0.9500 .
Zn8 N97 2.056(5) .
Zn8 N85 2.069(6) .
Zn8 I16 2.5503(10) .
Zn8 I15 2.5589(10) .
C9 C10 1.384(9) .
C9 H9 0.9500 .
Zn9 N121 2.064(5) .
Zn9 N103 2.070(5) .
Zn9 I18 2.5322(10) .
Zn9 I17 2.5577(10) .
C10 C11 1.393(10) .
C10 C21 1.483(8) .
Zn10 N151 2.064(5) .
Zn10 N169 2.076(5) .
Zn10 I20 2.4986(10) .
Zn10 I19 2.5684(10) .
C11 C12 1.385(9) .
C11 H11 0.9500 .
Zn11 N157 2.066(6) .
Zn11 N127 2.078(6) 1_564
Zn11 I22 2.5385(12) .
Zn11 I21 2.5498(12) .
C12 H12 0.9500 .
Zn12 N175 2.056(5) .
Zn12 N61 2.068(6) 1_454
Zn12 I23 2.5264(10) .
Zn12 I24 2.5525(10) .
N13 C14 1.329(10) .
N13 C18 1.338(8) .
C14 C15 1.374(10) .
C14 H14 0.9500 .
C15 C16 1.395(9) .
C15 H15 0.9500 .
C16 C17 1.382(9) .
C16 C23 1.480(8) .
C17 C18 1.394(9) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 N24 1.334(8) .
C19 N20 1.340(8) .
N20 C21 1.336(8) .
C21 N22 1.341(8) .
N22 C23 1.352(8) .
C23 N24 1.327(8) .
N25 C30 1.330(9) .
N25 C26 1.341(8) .
C26 C27 1.381(9) .
C26 H26 0.9500 .
C27 C28 1.377(9) .
C27 H27 0.9500 .
C28 C29 1.377(9) .
C28 C43 1.491(8) .
C29 C30 1.398(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
N31 C36 1.338(9) .
N31 C32 1.341(9) .
C32 C33 1.384(10) .
C32 H32 0.9500 .
C33 C34 1.393(9) .
C33 H33 0.9500 .
C34 C35 1.401(9) .
C34 C45 1.475(8) .
C35 C36 1.375(10) .
C35 H35 0.9500 .
C36 H36 0.9500 .
N37 C42 1.332(9) .
N37 C38 1.353(8) .
C38 C39 1.382(9) .
C38 H38 0.9500 .
C39 C40 1.382(9) .
C39 H39 0.9500 .
C40 C41 1.388(9) .
C40 C47 1.486(8) .
C41 C42 1.378(9) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 N48 1.338(8) .
C43 N44 1.339(8) .
N44 C45 1.336(8) .
C45 N46 1.336(8) .
N46 C47 1.337(8) .
C47 N48 1.321(8) .
N49 C54 1.331(10) .
N49 C50 1.344(10) .
C50 C51 1.372(10) .
C50 H50 0.9500 .
C51 C52 1.380(10) .
C51 H51 0.9500 .
C52 C53 1.392(10) .
C52 C67 1.476(9) .
C53 C54 1.377(10) .
C53 H53 0.9500 .
C54 H54 0.9500 .
N55 C56 1.333(9) .
N55 C60 1.355(9) .
C56 C57 1.368(9) .
C56 H56 0.9500 .
C57 C58 1.393(9) .
C57 H57 0.9500 .
C58 C59 1.393(9) .
C58 C69 1.489(8) .
C59 C60 1.377(9) .
C59 H59 0.9500 .
C60 H60 0.9500 .
N61 C62 1.328(10) .
N61 C66 1.339(8) .
N61 Zn12 2.068(6) 1_656
C62 C63 1.386(10) .
C62 H62 0.9500 .
C63 C64 1.391(9) .
C63 H63 0.9500 .
C64 C65 1.391(9) .
C64 C71 1.469(9) .
C65 C66 1.380(9) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 N68 1.333(8) .
C67 N72 1.334(9) .
N68 C69 1.336(8) .
C69 N70 1.336(8) .
N70 C71 1.347(8) .
C71 N72 1.327(9) .
N73 C78 1.343(9) .
N73 C74 1.345(8) .
C74 C75 1.382(9) .
C74 H74 0.9500 .
C75 C76 1.397(10) .
C75 H75 0.9500 .
C76 C77 1.384(9) .
C76 C91 1.481(8) .
C77 C78 1.379(9) .
C77 H77 0.9500 .
C78 H78 0.9500 .
N79 C84 1.338(9) .
N79 C80 1.344(9) .
C80 C81 1.383(9) .
C80 H80 0.9500 .
C81 C82 1.397(10) .
C81 H81 0.9500 .
C82 C83 1.383(9) .
C82 C93 1.482(8) .
C83 C84 1.400(9) .
C83 H83 0.9500 .
C84 H84 0.9500 .
N85 C86 1.336(10) .
N85 C90 1.341(9) .
C86 C87 1.376(11) .
C86 H86 0.9500 .
C87 C88 1.385(9) .
C87 H87 0.9500 .
C88 C89 1.389(9) .
C88 C95 1.481(9) .
C89 C90 1.386(10) .
C89 H89 0.9500 .
C91 N96 1.333(9) .
C91 N92 1.334(8) .
N92 C93 1.343(8) .
C93 N94 1.332(9) .
N94 C95 1.341(8) .
C95 N96 1.341(8) .
N97 C102 1.340(9) .
N97 C98 1.342(9) .
C98 C99 1.383(9) .
C98 H98 0.9500 .
C99 C100 1.383(9) .
C99 H99 0.9500 .
C100 C101 1.384(9) .
C100 C115 1.479(9) .
C101 C102 1.373(10) .
C101 H101 0.9500 .
C102 H102 0.9500 .
N103 C108 1.333(11) .
N103 C104 1.338(9) .
C104 C105 1.380(10) .
C104 H104 0.9500 .
C105 C106 1.386(10) .
C105 H105 0.9500 .
C106 C107 1.388(10) .
C106 C117 1.490(9) .
C107 C108 1.370(12) .
C107 H107 0.9500 .
C108 H108 0.9500 .
N109 C114 1.341(9) .
N109 C110 1.347(9) .
N109 Zn5 2.080(5) 1_455
C110 C111 1.394(9) .
C110 H110 0.9500 .
C111 C112 1.390(9) .
C111 H111 0.9500 .
C112 C113 1.397(9) .
C112 C119 1.481(8) .
C113 C114 1.387(9) .
C113 H113 0.9500 .
C114 H114 0.9500 .
C115 N116 1.322(9) .
C115 N120 1.344(8) .
N116 C117 1.323(9) .
C117 N118 1.343(8) .
N118 C119 1.331(8) .
C119 N120 1.339(8) .
N121 C126 1.323(10) .
N121 C122 1.345(9) .
C122 C123 1.379(10) .
C122 H122 0.9500 .
C123 C124 1.385(11) .
C123 H123 0.9500 .
C124 C125 1.375(9) .
C124 C139 1.486(9) .
C125 C126 1.395(10) .
C125 H125 0.9500 .
C126 H126 0.9500 .
N127 C128 1.319(12) .
N127 C132 1.321(12) .
N127 Zn11 2.078(6) 1_546
C128 C129 1.383(13) .
C128 H128 0.9500 .
C129 C130 1.360(11) .
C129 H129 0.9500 .
C130 C131 1.354(11) .
C130 C141 1.504(10) .
C131 C132 1.379(13) .
C131 H131 0.9500 .
C132 H132 0.9500 .
N133 C138 1.318(9) .
N133 C134 1.332(10) .
N133 Zn2 2.073(5) 1_556
C134 C135 1.388(11) .
C134 H134 0.9500 .
C135 C136 1.368(10) .
C135 H135 0.9500 .
C136 C137 1.386(11) .
C136 C143 1.483(9) .
C137 C138 1.390(10) .
C137 H137 0.9500 .
C138 H138 0.9500 .
C139 N144 1.335(9) .
C139 N140 1.346(9) .
N140 C141 1.348(9) .
C141 N142 1.326(9) .
N142 C143 1.325(10) .
C143 N144 1.342(9) .
N145 C150 1.339(10) .
N145 C146 1.343(8) .
C146 C147 1.373(9) .
C146 H146 0.9500 .
C147 C148 1.380(10) .
C147 H147 0.9500 .
C148 C149 1.391(9) .
C148 C163 1.482(9) .
C149 C150 1.382(11) .
C149 H149 0.9500 .
C150 H150 0.9500 .
N151 C152 1.339(9) .
N151 C156 1.343(9) .
C152 C153 1.391(9) .
C152 H152 0.9500 .
C153 C154 1.381(9) .
C153 H153 0.9500 .
C154 C155 1.384(9) .
C154 C165 1.489(9) .
C155 C156 1.389(10) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N157 C158 1.328(11) .
N157 C162 1.339(10) .
C158 C159 1.392(12) .
C158 H158 0.9500 .
C159 C160 1.380(11) .
C159 H159 0.9500 .
C160 C161 1.389(11) .
C160 C167 1.485(9) .
C161 C162 1.368(11) .
C161 H161 0.9500 .
C162 H162 0.9500 .
C163 N168 1.330(9) .
C163 N164 1.342(9) .
N164 C165 1.335(9) .
C165 N166 1.328(9) .
N166 C167 1.339(9) .
C167 N168 1.323(9) .
N169 C170 1.335(8) .
N169 C174 1.336(9) .
C170 C171 1.382(9) .
C170 H170 0.9500 .
C171 C172 1.386(9) .
C171 H171 0.9500 .
C172 C173 1.390(9) .
C172 C187 1.478(8) .
C173 C174 1.390(9) .
C173 H173 0.9500 .
C174 H174 0.9500 .
N175 C180 1.341(9) .
N175 C176 1.348(8) .
C176 C177 1.389(9) .
C176 H176 0.9500 .
C177 C178 1.385(9) .
C177 H177 0.9500 .
C178 C179 1.398(9) .
C178 C189 1.486(8) .
C179 C180 1.382(9) .
C179 H179 0.9500 .
C180 H180 0.9500 .
N181 C186 1.331(9) .
N181 C182 1.334(9) .
N181 Zn1 2.094(5) 1_465
C182 C183 1.379(10) .
C182 H182 0.9500 .
C183 C184 1.396(9) .
C183 H183 0.9500 .
C184 C185 1.381(9) .
C184 C191 1.482(9) .
C185 C186 1.392(9) .
C185 H185 0.9500 .
C186 H186 0.9500 .
C187 N192 1.336(8) .
C187 N188 1.337(8) .
N188 C189 1.339(8) .
C189 N190 1.336(8) .
N190 C191 1.339(8) .
C191 N192 1.337(8) .
C201 O217 1.189(13) .
C201 O216 1.375(11) .
C201 C202 1.514(16) .
C202 C213 1.524(14) .
C202 C203 1.535(11) .
C202 H202 1.0000 .
C203 C204 1.505(13) .
C203 C212 1.514(11) .
C203 H203 1.0000 .
C204 C205 1.543(12) .
C204 H20A 0.9900 .
C204 H20B 0.9900 .
C205 C206 1.546(11) .
C205 H20C 0.9900 .
C205 H20D 0.9900 .
C206 C207 1.498(11) .
C206 C211 1.537(10) .
C206 C214 1.555(11) .
C207 C208 1.310(13) .
C207 H207 0.9500 .
C208 C209 1.477(12) .
C208 H208 0.9500 .
C209 O218 1.225(11) .
C209 C210 1.491(11) .
C210 C211 1.348(12) .
C210 C215 1.489(11) .
C211 C212 1.506(10) .
C212 O216 1.443(10) .
C212 H212 1.0000 .
C213 H21A 0.9800 .
C213 H21B 0.9800 .
C213 H21C 0.9800 .
C214 H21D 0.9800 .
C214 H21E 0.9800 .
C214 H21F 0.9800 .
C215 H21G 0.9800 .
C215 H21H 0.9800 .
C215 H21I 0.9800 .
C219 O235 1.196(11) .
C219 O234 1.366(10) .
C219 C220 1.533(12) .
C220 C221 1.520(11) .
C220 C231 1.528(11) .
C220 H220 1.0000 .
C221 C222 1.515(11) .
C221 C230 1.526(10) .
C221 H221 1.0000 .
C222 C223 1.533(12) .
C222 H22A 0.9900 .
C222 H22B 0.9900 .
C223 C224 1.560(11) .
C223 H22C 0.9900 .
C223 H22D 0.9900 .
C224 C225 1.491(12) .
C224 C229 1.531(10) .
C224 C232 1.556(10) .
C225 C226 1.324(13) .
C225 H225 0.9500 .
C226 C227 1.458(13) .
C226 H226 0.9500 .
C227 O236 1.231(11) .
C227 C228 1.497(10) .
C228 C229 1.335(11) .
C228 C233 1.516(11) .
C229 C230 1.495(10) .
C230 O234 1.450(9) .
C230 H230 1.0000 .
C231 H23A 0.9800 .
C231 H23B 0.9800 .
C231 H23C 0.9800 .
C232 H23D 0.9800 .
C232 H23E 0.9800 .
C232 H23F 0.9800 .
C233 H23G 0.9800 .
C233 H23H 0.9800 .
C233 H23I 0.9800 .
C237 O253 1.180(12) .
C237 O252 1.354(11) .
C237 C238 1.533(14) .
C238 C239 1.516(12) .
C238 C249 1.533(13) .
C238 H238 1.0000 .
C239 C240 1.517(11) .
C239 C248 1.527(11) .
C239 H239 1.0000 .
C240 C241 1.536(13) .
C240 H24A 0.9900 .
C240 H24B 0.9900 .
C241 C242 1.555(11) .
C241 H24C 0.9900 .
C241 H24D 0.9900 .
C242 C243 1.497(12) .
C242 C247 1.531(10) .
C242 C250 1.560(12) .
C243 C244 1.302(14) .
C243 H243 0.9500 .
C244 C245 1.480(14) .
C244 H244 0.9500 .
C245 O254 1.227(12) .
C245 C246 1.469(13) .
C246 C247 1.341(11) .
C246 C251 1.522(12) .
C247 C248 1.509(11) .
C248 O252 1.452(9) .
C248 H248 1.0000 .
C249 H24E 0.9800 .
C249 H24F 0.9800 .
C249 H24G 0.9800 .
C250 H25A 0.9800 .
C250 H25B 0.9800 .
C250 H25C 0.9800 .
C251 H25D 0.9800 .
C251 H25E 0.9800 .
C251 H25F 0.9800 .
C255 O271 1.187(10) .
C255 O270 1.375(10) .
C255 C256 1.526(9) .
C256 C267 1.508(14) .
C256 C257 1.522(11) .
C256 H256 1.0000 .
C257 C266 1.527(11) .
C257 C258 1.537(10) .
C257 H257 1.0000 .
C258 C259 1.523(13) .
C258 H25G 0.9900 .
C258 H25H 0.9900 .
C259 C260 1.564(15) .
C259 H25I 0.9900 .
C259 H25J 0.9900 .
C260 C261 1.484(15) .
C260 C265 1.523(12) .
C260 C268 1.547(16) .
C261 C262 1.339(16) .
C261 H261 0.9500 .
C262 C263 1.459(15) .
C262 H262 0.9500 .
C263 O272 1.227(12) .
C263 C264 1.475(14) .
C264 C265 1.338(12) .
C264 C269 1.515(11) .
C265 C266 1.515(12) .
C266 O270 1.448(9) .
C266 H266 1.0000 .
C267 H26A 0.9800 .
C267 H26B 0.9800 .
C267 H26C 0.9800 .
C268 H26D 0.9800 .
C268 H26E 0.9800 .
C268 H26F 0.9800 .
C269 H26G 0.9800 .
C269 H26H 0.9800 .
C269 H26I 0.9800 .
C273 O289 1.225(17) .
C273 O288 1.351(16) .
C273 C274 1.484(18) .
C274 C285 1.51(2) .
C274 C275 1.521(18) .
C274 H274 1.0000 .
C275 C276 1.504(19) .
C275 C284 1.528(15) .
C275 H275 1.0000 .
C276 C277 1.57(2) .
C276 H27A 0.9900 .
C276 H27B 0.9900 .
C277 C278 1.55(2) .
C277 H27C 0.9900 .
C277 H27D 0.9900 .
C278 C279 1.47(2) .
C278 C286 1.54(2) .
C278 C283 1.548(16) .
C279 C280 1.33(2) .
C279 H279 0.9500 .
C280 C281 1.45(2) .
C280 H280 0.9500 .
C281 O290 1.21(2) .
C281 C282 1.499(17) .
C282 C283 1.340(18) .
C282 C287 1.515(16) .
C283 C284 1.507(16) .
C284 O288 1.456(14) .
C284 H284 1.0000 .
C285 H28A 0.9800 .
C285 H28B 0.9800 .
C285 H28C 0.9800 .
C286 H28D 0.9800 .
C286 H28E 0.9800 .
C286 H28F 0.9800 .
C287 H28G 0.9800 .
C287 H28H 0.9800 .
C287 H28I 0.9800 .
C90A C91A 1.48(2) .
C90A C95A 1.51(2) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.54(3) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.536(15) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C93A C94A 1.52(2) .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C94A C95A 1.52(2) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
C90B C91B 1.511(15) .
C90B C95B 1.534(18) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C91B C92B 1.488(14) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B C93B 1.498(15) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B C94B 1.53(2) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C94B C95B 1.51(2) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C95B H95C 0.9900 .
C95B H95D 0.9900 .
C90C C95C 1.477(19) .
C90C C91C 1.55(2) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C91C C92C 1.58(2) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C92C C93C 1.47(2) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C93C C94C 1.54(3) .
C93C H93E 0.9900 .
C93C H93F 0.9900 .
C94C C95C 1.53(2) .
C94C H94E 0.9900 .
C94C H94F 0.9900 .
C95C H95E 0.9900 .
C95C H95F 0.9900 .
C90D C91D 1.527(15) .
C90D C95D 1.531(15) .
C90D H90G 0.9900 .
C90D H90H 0.9900 .
C91D C92D 1.524(14) .
C91D H91G 0.9900 .
C91D H91H 0.9900 .
C92D C93D 1.525(13) .
C92D H92G 0.9900 .
C92D H92H 0.9900 .
C93D C94D 1.521(13) .
C93D H93G 0.9900 .
C93D H93H 0.9900 .
C94D C95D 1.525(13) .
C94D H94G 0.9900 .
C94D H94H 0.9900 .
C95D H95G 0.9900 .
C95D H95H 0.9900 .
C90E C91E 1.509(15) .
C90E C95E 1.522(13) .
C90E H90I 0.9900 .
C90E H90J 0.9900 .
C91E C92E 1.524(16) .
C91E H91I 0.9900 .
C91E H91J 0.9900 .
C92E C93E 1.515(14) .
C92E H92I 0.9900 .
C92E H92J 0.9900 .
C93E C94E 1.514(13) .
C93E H93I 0.9900 .
C93E H93J 0.9900 .
C94E C95E 1.522(11) .
C94E H94I 0.9900 .
C94E H94J 0.9900 .
C95E H95I 0.9900 .
C95E H95J 0.9900 .
C90F C95F 1.54(2) .
C90F C91F 1.56(2) .
C90F H90K 0.9900 .
C90F H90L 0.9900 .
C91F C92F 1.50(2) .
C91F H91K 0.9900 .
C91F H91L 0.9900 .
C92F C93F 1.51(2) .
C92F H92K 0.9900 .
C92F H92L 0.9900 .
C93F C94F 1.55(3) .
C93F H93K 0.9900 .
C93F H93L 0.9900 .
C94F C95F 1.54(2) .
C94F H94K 0.9900 .
C94F H94L 0.9900 .
C95F H95K 0.9900 .
C95F H95L 0.9900 .
C90G C95G 1.46(2) .
C90G C91G 1.56(2) .
C90G H90M 0.9900 .
C90G H90N 0.9900 .
C91G C92G 1.53(2) .
C91G H91M 0.9900 .
C91G H91N 0.9900 .
C92G C93G 1.48(2) .
C92G H92M 0.9900 .
C92G H92N 0.9900 .
C93G C94G 1.54(2) .
C93G H93M 0.9900 .
C93G H93N 0.9900 .
C94G C95G 1.55(2) .
C94G H94M 0.9900 .
C94G H94N 0.9900 .
C95G H95M 0.9900 .
C95G H95N 0.9900 .
C90H C91H 1.47(2) .
C90H C95H 1.51(2) .
C90H H90O 0.9900 .
C90H H90P 0.9900 .
C91H C92H 1.47(2) .
C91H H91O 0.9900 .
C91H H91P 0.9900 .
C92H C93H 1.48(2) .
C92H H92O 0.9900 .
C92H H92P 0.9900 .
C93H C94H 1.49(2) .
C93H H93O 0.9900 .
C93H H93P 0.9900 .
C94H C95H 1.48(3) .
C94H H94O 0.9900 .
C94H H94P 0.9900 .
C95H H95O 0.9900 .
C95H H95P 0.9900 .
C90I C95I 1.49(2) .
C90I C91I 1.51(2) .
C90I H90Q 0.9900 .
C90I H90R 0.9900 .
C91I C92I 1.54(2) .
C91I H91Q 0.9900 .
C91I H91R 0.9900 .
C92I C93I 1.58(2) .
C92I H92Q 0.9900 .
C92I H92R 0.9900 .
C93I C94I 1.53(2) .
C93I H93Q 0.9900 .
C93I H93R 0.9900 .
C94I C95I 1.49(2) .
C94I H94Q 0.9900 .
C94I H94R 0.9900 .
C95I H95Q 0.9900 .
C95I H95R 0.9900 .
C90K C95K 1.52(3) .
C90K C91K 1.53(3) .
C90K H90S 0.9900 .
C90K H90T 0.9900 .
C91K C92K 1.53(2) .
C91K H91S 0.9900 .
C91K H91T 0.9900 .
C92K C93K 1.53(3) .
C92K H92S 0.9900 .
C92K H92T 0.9900 .
C93K C94K 1.54(3) .
C93K H93S 0.9900 .
C93K H93T 0.9900 .
C94K C95K 1.49(3) .
C94K H94S 0.9900 .
C94K H94T 0.9900 .
C95K H95S 0.9900 .
C95K H95T 0.9900 .
C90L C95L 1.50(2) .
C90L C91L 1.51(2) .
C90L H90U 0.9900 .
C90L H90V 0.9900 .
C91L C92L 1.51(3) .
C91L H91U 0.9900 .
C91L H91V 0.9900 .
C92L C93L 1.55(2) .
C92L H92U 0.9900 .
C92L H92V 0.9900 .
C93L C94L 1.51(2) .
C93L H93U 0.9900 .
C93L H93V 0.9900 .
C94L C95L 1.51(2) .
C94L H94U 0.9900 .
C94L H94V 0.9900 .
C95L H95U 0.9900 .
C95L H95V 0.9900 .
C90M C91M 1.53(2) .
C90M C95M 1.54(2) .
C90M H90W 0.9900 .
C90M H90X 0.9900 .
C91M C92M 1.53(2) .
C91M H91W 0.9900 .
C91M H91X 0.9900 .
C92M C93M 1.57(2) .
C92M H92W 0.9900 .
C92M H92X 0.9900 .
C93M C94M 1.53(2) .
C93M H93W 0.9900 .
C93M H93X 0.9900 .
C94M C95M 1.55(2) .
C94M H94W 0.9900 .
C94M H94X 0.9900 .
C95M H95W 0.9900 .
C95M H95X 0.9900 .
C90J C95J 1.50(2) .
C90J C91J 1.51(2) .
C90J H90Y 0.9900 .
C90J H90Z 0.9900 .
C91J C92J 1.53(2) .
C91J H91Y 0.9900 .
C91J H91Z 0.9900 .
C92J C93J 1.53(2) .
C92J H92Y 0.9900 .
C92J H92Z 0.9900 .
C93J C94J 1.51(2) .
C93J H93Y 0.9900 .
C93J H93Z 0.9900 .
C94J C95J 1.51(2) .
C94J H94Y 0.9900 .
C94J H94Z 0.9900 .
C95J H95Y 0.9900 .
C95J H95Z 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O236 0.95 2.32 3.213(9) 157.0 1_565
C6 H6 O235 0.95 2.38 3.077(9) 129.9 .
C8 H8 I3 0.95 3.23 3.779(7) 119.0 .
C12 H12 I4 0.95 3.16 3.807(7) 127.1 .
C14 H14 I6 0.95 3.07 3.725(7) 127.3 .
C26 H26 I6 0.95 3.19 3.786(6) 122.9 .
C27 H27 I8 0.95 3.28 4.099(7) 145.3 1_545
C30 H30 I10 0.95 3.10 3.944(6) 149.0 2_756
C36 H36 I7 0.95 3.19 3.840(7) 127.0 .
C38 H38 I7 0.95 3.30 4.144(7) 149.8 1_545
C41 H41 I6 0.95 3.16 3.735(7) 120.8 2_756
C42 H42 I6 0.95 3.27 3.806(7) 117.4 2_756
C42 H42 N109 0.95 2.63 3.226(8) 121.5 1_655
C50 H50 I8 0.95 3.17 3.695(7) 116.8 .
C54 H54 O254 0.95 2.61 3.359(11) 136.3 2_756
C56 H56 I11 0.95 3.15 3.814(7) 128.2 .
C60 H60 O289 0.95 2.38 3.274(11) 157.7 2_656
C66 H66 I23 0.95 3.23 3.860(7) 125.5 1_656
C74 H74 I16 0.95 3.27 4.132(7) 152.1 1_565
C77 H77 I14 0.95 3.25 3.789(7) 117.8 2_646
C78 H78 I14 0.95 3.16 3.758(7) 122.3 2_646
C78 H78 N55 0.95 2.67 3.268(8) 121.4 .
C80 H80 I14 0.95 3.26 3.827(7) 120.1 .
C81 H81 I15 0.95 3.15 3.968(7) 145.6 1_565
C83 H83 I11 0.95 3.30 3.980(6) 130.2 2_646
C86 H86 I16 0.95 3.07 3.760(8) 130.5 .
C98 H98 O218 0.95 2.37 3.029(9) 126.2 .
C99 H99 O218 0.95 2.58 3.123(9) 116.8 .
C102 H102 O217 0.95 2.26 3.016(10) 136.4 1_565
C104 H104 I18 0.95 3.26 3.879(7) 124.9 .
C108 H108 I17 0.95 3.17 3.762(9) 122.1 .
C110 H110 I9 0.95 3.16 3.812(6) 127.5 1_455
C114 H114 I10 0.95 3.28 3.855(7) 121.2 1_455
C122 H122 I17 0.95 3.16 3.751(8) 122.2 .
C123 H123 I21 0.95 3.24 4.079(8) 147.8 1_556
C126 H126 I3 0.95 3.00 3.808(7) 143.4 2_646
C132 H132 I22 0.95 3.03 3.722(9) 130.9 1_546
C134 H134 N7 0.95 2.59 3.218(9) 124.0 1_556
C134 H134 I17 0.95 3.04 3.757(8) 133.8 2_647
C135 H135 I17 0.95 3.25 3.852(8) 123.5 2_647
C138 H138 I22 0.95 3.32 4.104(8) 141.4 1_556
C150 H150 I14 0.95 3.31 3.793(8) 113.5 .
C156 H156 I19 0.95 3.06 3.746(7) 130.7 .
C162 H162 I21 0.95 3.03 3.662(8) 125.1 .
C170 H170 I2 0.95 3.20 4.065(7) 152.4 1_455
C174 H174 I24 0.95 3.04 3.796(6) 137.2 2
C176 H176 I24 0.95 3.09 3.740(7) 126.8 .
C177 H177 I1 0.95 3.28 4.039(7) 138.2 1_455
C179 H179 I19 0.95 3.12 3.971(6) 150.7 2
C182 H182 I2 0.95 3.11 3.713(7) 123.3 1_465
C202 H202 I11 1.00 3.24 4.103(10) 145.9 2_636
C212 H212 I11 1.00 3.14 4.044(7) 151.4 2_636
C248 H248 O272 1.00 2.63 3.551(12) 152.7 2_746
C256 H256 I9 1.00 3.29 4.067(8) 135.5 .
