#------------------------------------------------------------------------------
#$Date: 2016-09-08 10:33:50 +0300 (Thu, 08 Sep 2016) $
#$Revision: 186284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/40/1544045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1544045
loop_
_publ_author_name
'Galán, Albano'
'Aragay, Gemma'
'Ballester, Pablo'
_publ_section_title
;
 A chiral “Siamese-Twin” calix[4]pyrrole tetramer
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              5976
_journal_paper_doi               10.1039/C6SC01843B
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C283.25 H228 Cl5.25 N36.75 O4'
_chemical_formula_weight         4396.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-04-25 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.986(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3201(18)
_cell_length_b                   40.885(3)
_cell_length_c                   24.8903(17)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.11
_cell_measurement_theta_min      2.22
_cell_volume                     23540(3)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.456
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.456
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            183733
_diffrn_reflns_point_group_measured_fraction_full 0.456
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         19.175
_diffrn_reflns_theta_min         0.994
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '0.3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       Block
_exptl_crystal_F_000             9224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2888
_refine_ls_number_reflns         19400
_refine_ls_number_restraints     857
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1417P)²+139.8146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2594
_refine_ls_wR_factor_ref         0.2989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14382
_reflns_number_total             19400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc01843b2.cif
_cod_data_source_block           GACP050_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1544045
_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   0.961
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.1931(4) 0.17549(19) 1.0346(4) 0.067(3) Uani 1 1 d . . . . .
H1N H 0.1711 0.1930 1.0252 0.081 Uiso 1 1 calc R U . . .
N2 N 0.0662(4) 0.18037(17) 1.0627(3) 0.042(2) Uani 1 1 d . . . . .
H2N H 0.0768 0.1988 1.0507 0.051 Uiso 1 1 calc R U . . .
N3 N 0.0021(4) 0.20202(17) 0.9344(3) 0.051(2) Uani 1 1 d . . . . .
H3N H 0.0348 0.2092 0.9579 0.061 Uiso 1 1 calc R U . . .
N4 N 0.1261(6) 0.1962(2) 0.9066(5) 0.077(3) Uani 1 1 d . . . . .
H4N H 0.1249 0.2070 0.9368 0.092 Uiso 1 1 calc R U . . .
N5 N 0.2879(3) 0.53926(16) 1.2554(3) 0.0371(18) Uani 1 1 d . . . . .
H5N H 0.2582 0.5306 1.2296 0.044 Uiso 1 1 calc R U . . .
N6 N 0.1556(3) 0.53154(16) 1.2691(3) 0.0383(19) Uani 1 1 d . . . . .
H6N H 0.1616 0.5206 1.2410 0.046 Uiso 1 1 calc R U . . .
N7 N 0.1000(3) 0.55523(17) 1.1402(3) 0.0398(19) Uani 1 1 d . . . . .
H7N H 0.1246 0.5389 1.1509 0.048 Uiso 1 1 calc R U . . .
N8 N 0.2336(3) 0.55907(16) 1.1231(3) 0.0351(18) Uani 1 1 d . . . . .
H8N H 0.2249 0.5394 1.1326 0.042 Uiso 1 1 calc R U . . .
N9 N 0.6837(3) 0.25658(16) 1.1202(3) 0.0396(19) Uani 1 1 d . . . . .
H9N H 0.6561 0.2604 1.0885 0.048 Uiso 1 1 calc R U . . .
N10 N 0.7193(3) 0.24912(17) 1.0020(3) 0.0415(19) Uani 1 1 d . . . . .
H10N H 0.6833 0.2515 1.0017 0.050 Uiso 1 1 calc R U . . .
N11 N 0.6121(3) 0.20070(17) 0.9488(3) 0.0394(19) Uani 1 1 d . . . . .
H11N H 0.6060 0.2207 0.9586 0.047 Uiso 1 1 calc R U . . .
N12 N 0.5758(3) 0.20722(16) 1.0695(3) 0.0360(18) Uani 1 1 d . . . . .
H12N H 0.5815 0.2253 1.0527 0.043 Uiso 1 1 calc R U . . .
N13 N 0.2655(4) 0.53398(18) 0.7865(3) 0.047(2) Uani 1 1 d . . . . .
H13N H 0.2746 0.5143 0.7775 0.056 Uiso 1 1 calc R U . . .
N14 N 0.3358(3) 0.52722(17) 0.6906(3) 0.0404(19) Uani 1 1 d . . . . .
H14N H 0.3281 0.5093 0.7065 0.048 Uiso 1 1 calc R U . . .
N15 N 0.2388(3) 0.47601(16) 0.6200(3) 0.0405(19) Uani 1 1 d . . . . .
H15N H 0.2566 0.4759 0.6566 0.049 Uiso 1 1 calc R U . . .
N16 N 0.1676(3) 0.48297(18) 0.7124(4) 0.046(2) Uani 1 1 d . . . . .
H16N H 0.2046 0.4780 0.7249 0.055 Uiso 1 1 calc R U . . .
C1 C 0.2254(6) 0.1630(2) 1.0028(6) 0.093(5) Uani 1 1 d . . . . .
C2 C 0.2526(6) 0.1359(3) 1.0327(6) 0.093(4) Uani 1 1 d . U . . .
H2 H 0.2780 0.1218 1.0215 0.112 Uiso 1 1 calc R U . . .
C3 C 0.2367(6) 0.1324(3) 1.0824(7) 0.098(5) Uani 1 1 d . . . . .
H3 H 0.2496 0.1159 1.1103 0.118 Uiso 1 1 calc R U . . .
C4 C 0.1990(5) 0.1574(3) 1.0827(6) 0.069(3) Uani 1 1 d . . . . .
C5 C 0.1665(4) 0.1661(2) 1.1242(4) 0.055(3) Uani 1 1 d . . . . .
C6 C 0.1767(4) 0.2016(2) 1.1445(4) 0.050(3) Uani 1 1 d . . . . .
C7 C 0.2234(4) 0.2197(3) 1.1414(5) 0.062(3) Uani 1 1 d . . . . .
H7 H 0.2498 0.2103 1.1245 0.075 Uiso 1 1 calc R U . . .
C8 C 0.2324(5) 0.2512(3) 1.1625(4) 0.057(3) Uani 1 1 d . . . . .
H8 H 0.2641 0.2637 1.1592 0.069 Uiso 1 1 calc R U . . .
C9 C 0.1943(4) 0.2646(2) 1.1887(4) 0.049(3) Uani 1 1 d D . . . .
C10 C 0.1488(4) 0.2465(2) 1.1938(4) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.1237 0.2553 1.2127 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1395(4) 0.2156(2) 1.1718(4) 0.050(3) Uani 1 1 d . . . . .
H11 H 0.1074 0.2034 1.1748 0.061 Uiso 1 1 calc R U . . .
C12 C 0.2038(4) 0.2978(2) 1.2096(4) 0.052(3) Uani 1 1 d D . . . .
C13 C 0.2098(5) 0.3253(3) 1.2272(4) 0.060(3) Uani 1 1 d . . . . .
C14 C 0.1908(5) 0.1440(2) 1.1767(5) 0.072(3) Uani 1 1 d . . . . .
H14A H 0.2325 0.1477 1.1928 0.108 Uiso 1 1 calc R U . . .
H14B H 0.1836 0.1210 1.1657 0.108 Uiso 1 1 calc R U . . .
H14C H 0.1717 0.1494 1.2050 0.108 Uiso 1 1 calc R U . . .
C15 C 0.1035(4) 0.1588(2) 1.0987(4) 0.047(3) Uani 1 1 d . . . . .
C16 C 0.0709(5) 0.1332(2) 1.1061(4) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.0850 0.1144 1.1288 0.061 Uiso 1 1 calc R U . . .
C17 C 0.0120(5) 0.1391(2) 1.0740(4) 0.047(3) Uani 1 1 d . . . . .
H17 H -0.0198 0.1250 1.0710 0.056 Uiso 1 1 calc R U . . .
C18 C 0.0101(4) 0.1692(2) 1.0480(4) 0.041(2) Uani 1 1 d . . . . .
C19 C -0.0401(4) 0.1882(2) 1.0120(4) 0.041(2) Uani 1 1 d . . . . .
C20 C -0.0388(4) 0.2242(2) 1.0349(4) 0.041(2) Uani 1 1 d . . . . .
C21 C -0.0206(4) 0.2307(2) 1.0929(4) 0.040(2) Uani 1 1 d . . . . .
H21 H -0.0092 0.2131 1.1188 0.047 Uiso 1 1 calc R U . . .
C22 C -0.0189(4) 0.2626(2) 1.1135(4) 0.039(2) Uani 1 1 d . . . . .
H22 H -0.0067 0.2665 1.1530 0.047 Uiso 1 1 calc R U . . .
C23 C -0.0352(4) 0.2888(2) 1.0756(4) 0.035(2) Uani 1 1 d . . . . .
C24 C -0.0549(4) 0.2821(2) 1.0178(4) 0.042(2) Uani 1 1 d . . . . .
H24 H -0.0676 0.2995 0.9915 0.050 Uiso 1 1 calc R U . . .
C25 C -0.0559(4) 0.2503(2) 0.9988(4) 0.043(2) Uani 1 1 d . . . . .
H25 H -0.0689 0.2463 0.9593 0.051 Uiso 1 1 calc R U . . .
C26 C -0.0301(4) 0.3218(3) 1.0956(4) 0.037(2) Uani 1 1 d . . . . .
C27 C -0.0246(4) 0.3498(3) 1.1106(4) 0.038(2) Uani 1 1 d . . . . .
C28 C -0.0957(4) 0.1719(2) 1.0167(4) 0.053(3) Uani 1 1 d . . . . .
H28A H -0.1295 0.1844 0.9946 0.080 Uiso 1 1 calc R U . . .
H28B H -0.0946 0.1714 1.0564 0.080 Uiso 1 1 calc R U . . .
H28C H -0.0983 0.1495 1.0021 0.080 Uiso 1 1 calc R U . . .
C29 C -0.0422(5) 0.1888(2) 0.9509(5) 0.050(3) Uani 1 1 d . . . . .
C30 C -0.0853(5) 0.1806(2) 0.9017(5) 0.063(3) Uani 1 1 d . . . . .
H30 H -0.1216 0.1710 0.8994 0.075 Uiso 1 1 calc R U . . .
C31 C -0.0655(7) 0.1891(3) 0.8554(5) 0.080(4) Uani 1 1 d . . . . .
H31 H -0.0862 0.1861 0.8165 0.096 Uiso 1 1 calc R U . . .
C32 C -0.0114(7) 0.2025(2) 0.8765(5) 0.068(3) Uani 1 1 d . . . . .
C33 C 0.0288(7) 0.2164(3) 0.8467(5) 0.079(4) Uani 1 1 d . . . . .
C34 C 0.0442(6) 0.2521(2) 0.8653(4) 0.066(3) Uani 1 1 d . . . . .
C35 C 0.0073(5) 0.2715(2) 0.8856(4) 0.065(3) Uani 1 1 d . . . . .
H35 H -0.0281 0.2625 0.8875 0.078 Uiso 1 1 calc R U . . .
C36 C 0.0216(6) 0.3031(2) 0.9029(4) 0.062(3) Uani 1 1 d . . . . .
H36 H -0.0041 0.3157 0.9167 0.074 Uiso 1 1 calc R U . . .
C37 C 0.0729(5) 0.3172(2) 0.9005(4) 0.056(3) Uani 1 1 d . . . . .
C38 C 0.1092(5) 0.2989(2) 0.8789(4) 0.063(3) Uani 1 1 d . . . . .
H38 H 0.1441 0.3081 0.8760 0.075 Uiso 1 1 calc R U . . .
C39 C 0.0945(6) 0.2668(3) 0.8613(4) 0.072(4) Uani 1 1 d . . . . .
H39 H 0.1195 0.2545 0.8462 0.086 Uiso 1 1 calc R U . . .
C40 C 0.0882(5) 0.3497(3) 0.9206(4) 0.057(3) Uani 1 1 d . . . . .
C41 C 0.1002(4) 0.3775(3) 0.9396(4) 0.049(3) Uani 1 1 d . . . . .
C42 C -0.0049(7) 0.2183(3) 0.7815(5) 0.105(5) Uani 1 1 d . . . . .
H42A H 0.0207 0.2271 0.7614 0.157 Uiso 1 1 calc R U . . .
H42B H -0.0387 0.2325 0.7753 0.157 Uiso 1 1 calc R U . . .
H42C H -0.0176 0.1963 0.7672 0.157 Uiso 1 1 calc R U . . .
C43 C 0.0822(8) 0.1959(3) 0.8568(7) 0.086(5) Uani 1 1 d . . . . .
C44 C 0.1003(10) 0.1755(3) 0.8201(7) 0.109(6) Uani 1 1 d . . . . .
H44 H 0.0791 0.1703 0.7822 0.131 Uiso 1 1 calc R U . . .
C45 C 0.1551(10) 0.1644(4) 0.8502(9) 0.126(7) Uani 1 1 d . . . . .
H45 H 0.1773 0.1499 0.8354 0.152 Uiso 1 1 calc R U . . .
C46 C 0.1734(6) 0.1772(3) 0.9042(6) 0.077(3) Uani 1 1 d . U . . .
C47 C 0.2282(6) 0.1768(3) 0.9487(6) 0.079(3) Uani 1 1 d . U . . .
C48 C 0.2523(7) 0.2130(3) 0.9571(9) 0.089(5) Uani 1 1 d . . . . .
C49 C 0.2416(6) 0.2331(3) 0.9096(7) 0.094(5) Uani 1 1 d . . . . .
H49 H 0.2231 0.2243 0.8732 0.113 Uiso 1 1 calc R U . . .
C50 C 0.2573(6) 0.2656(3) 0.9149(7) 0.082(4) Uani 1 1 d . . . . .
H50 H 0.2491 0.2789 0.8820 0.098 Uiso 1 1 calc R U . . .
C51 C 0.2848(5) 0.2791(3) 0.9668(8) 0.080(4) Uani 1 1 d . . . . .
C52 C 0.3006(5) 0.2586(3) 1.0155(6) 0.084(4) Uani 1 1 d . . . . .
H52 H 0.3217 0.2668 1.0517 0.100 Uiso 1 1 calc R U . . .
C53 C 0.2835(7) 0.2256(3) 1.0079(9) 0.093(5) Uani 1 1 d . . . . .
H53 H 0.2943 0.2114 1.0397 0.112 Uiso 1 1 calc R U . . .
C54 C 0.2923(5) 0.3143(3) 0.9713(5) 0.073(4) Uani 1 1 d . . . . .
C55 C 0.2862(5) 0.3427(3) 0.9664(5) 0.066(3) Uani 1 1 d . . . . .
C56 C 0.2736(7) 0.1570(3) 0.9292(8) 0.141(7) Uani 1 1 d . . . . .
H56A H 0.3117 0.1591 0.9574 0.211 Uiso 1 1 calc R U . . .
H56B H 0.2751 0.1655 0.8929 0.211 Uiso 1 1 calc R U . . .
H56C H 0.2623 0.1339 0.9250 0.211 Uiso 1 1 calc R U . . .
C57 C 0.3320(4) 0.55581(19) 1.2442(4) 0.033(2) Uani 1 1 d . . . . .
C58 C 0.3683(4) 0.5656(2) 1.2950(4) 0.039(2) Uani 1 1 d . . . . .
H58 H 0.4028 0.5779 1.3008 0.046 Uiso 1 1 calc R U . . .
C59 C 0.3456(4) 0.5544(2) 1.3384(4) 0.043(2) Uani 1 1 d . . . . .
H59 H 0.3620 0.5578 1.3779 0.051 Uiso 1 1 calc R U . . .
C60 C 0.2964(4) 0.5381(2) 1.3123(4) 0.038(2) Uani 1 1 d . . . . .
C61 C 0.2550(4) 0.5198(2) 1.3367(4) 0.044(2) Uani 1 1 d . . . . .
C62 C 0.2476(4) 0.4839(2) 1.3178(3) 0.038(2) Uani 1 1 d . . . . .
C63 C 0.2883(4) 0.4680(2) 1.2995(4) 0.044(2) Uani 1 1 d . . . . .
H63 H 0.3219 0.4796 1.2986 0.053 Uiso 1 1 calc R U . . .
C64 C 0.2817(5) 0.4354(2) 1.2821(4) 0.053(3) Uani 1 1 d . . . . .
H64 H 0.3104 0.4252 1.2692 0.064 Uiso 1 1 calc R U . . .
C65 C 0.2332(5) 0.4177(2) 1.2836(4) 0.048(3) Uani 1 1 d . . . . .
C66 C 0.1921(5) 0.4334(3) 1.3035(4) 0.056(3) Uani 1 1 d . . . . .
H66 H 0.1586 0.4220 1.3050 0.068 Uiso 1 1 calc R U . . .
C67 C 0.2006(4) 0.4659(3) 1.3211(4) 0.050(3) Uani 1 1 d . . . . .
H67 H 0.1732 0.4760 1.3359 0.060 Uiso 1 1 calc R U . . .
C68 C 0.2244(4) 0.3849(3) 1.2644(4) 0.054(3) Uani 1 1 d . . . . .
C69 C 0.2169(5) 0.3571(3) 1.2469(4) 0.059(3) Uani 1 1 d . . . . .
C70 C 0.2806(4) 0.5199(3) 1.4019(4) 0.058(3) Uani 1 1 d . . . . .
H70A H 0.2863 0.5425 1.4156 0.087 Uiso 1 1 calc R U . . .
H70B H 0.3177 0.5084 1.4131 0.087 Uiso 1 1 calc R U . . .
H70C H 0.2538 0.5088 1.4184 0.087 Uiso 1 1 calc R U . . .
C71 C 0.1965(4) 0.5360(2) 1.3207(4) 0.047(3) Uani 1 1 d . . . . .
C72 C 0.1698(5) 0.5552(2) 1.3520(4) 0.055(3) Uani 1 1 d . . . . .
H72 H 0.1869 0.5627 1.3896 0.066 Uiso 1 1 calc R U . . .
C73 C 0.1127(5) 0.5614(2) 1.3175(5) 0.053(3) Uani 1 1 d . . . . .
H73 H 0.0849 0.5741 1.3279 0.064 Uiso 1 1 calc R U . . .
C74 C 0.1041(4) 0.5464(2) 1.2669(4) 0.044(2) Uani 1 1 d . . . . .
C75 C 0.0517(4) 0.5448(2) 1.2150(4) 0.042(2) Uani 1 1 d . . . . .
C76 C 0.0356(4) 0.5088(2) 1.1966(4) 0.039(2) Uani 1 1 d . . . . .
C77 C 0.0473(4) 0.4835(2) 1.2359(4) 0.044(2) Uani 1 1 d . . . . .
H77 H 0.0661 0.4883 1.2746 0.053 Uiso 1 1 calc R U . . .
C78 C 0.0321(4) 0.4511(2) 1.2195(4) 0.042(2) Uani 1 1 d . . . . .
H78 H 0.0403 0.4341 1.2470 0.050 Uiso 1 1 calc R U . . .
C79 C 0.0050(4) 0.4437(2) 1.1630(4) 0.036(2) Uani 1 1 d . . . . .
C80 C -0.0097(4) 0.4689(2) 1.1232(4) 0.043(2) Uani 1 1 d . . . . .
H80 H -0.0297 0.4641 1.0848 0.051 Uiso 1 1 calc R U . . .
C81 C 0.0054(4) 0.5013(2) 1.1404(4) 0.042(2) Uani 1 1 d . . . . .
H81 H -0.0051 0.5184 1.1134 0.051 Uiso 1 1 calc R U . . .
C82 C -0.0076(4) 0.4104(3) 1.1446(4) 0.038(2) Uani 1 1 d . . . . .
C83 C -0.0162(4) 0.3823(3) 1.1285(4) 0.038(2) Uani 1 1 d . . . . .
C84 C 0.0001(4) 0.5589(2) 1.2307(4) 0.052(3) Uani 1 1 d . . . . .
H84A H -0.0069 0.5456 1.2607 0.079 Uiso 1 1 calc R U . . .
H84B H -0.0344 0.5586 1.1974 0.079 Uiso 1 1 calc R U . . .
H84C H 0.0086 0.5814 1.2439 0.079 Uiso 1 1 calc R U . . .
C85 C 0.0600(4) 0.5638(2) 1.1665(4) 0.041(2) Uani 1 1 d . . . . .
C86 C 0.0319(4) 0.5907(2) 1.1388(4) 0.055(3) Uani 1 1 d . . . . .
H86 H 0.0026 0.6026 1.1481 0.066 Uiso 1 1 calc R U . . .
C87 C 0.0542(5) 0.5977(2) 1.0936(4) 0.053(3) Uani 1 1 d . . . . .
H87 H 0.0417 0.6150 1.0671 0.064 Uiso 1 1 calc R U . . .
C88 C 0.0967(4) 0.5755(2) 1.0947(4) 0.046(3) Uani 1 1 d . . . . .
C89 C 0.1343(4) 0.5704(2) 1.0569(4) 0.042(2) Uani 1 1 d . . . . .
C90 C 0.1295(4) 0.5347(2) 1.0350(3) 0.038(2) Uani 1 1 d . . . . .
C91 C 0.0832(4) 0.5150(2) 1.0349(4) 0.044(2) Uani 1 1 d . . . . .
H91 H 0.0537 0.5235 1.0485 0.053 Uiso 1 1 calc R U . . .
C92 C 0.0790(4) 0.4831(2) 1.0152(4) 0.040(2) Uani 1 1 d . . . . .
H92 H 0.0470 0.4700 1.0160 0.048 Uiso 1 1 calc R U . . .
C93 C 0.1206(4) 0.4701(2) 0.9947(3) 0.034(2) Uani 1 1 d . . . . .
C94 C 0.1654(5) 0.4896(2) 0.9929(4) 0.052(3) Uani 1 1 d . . . . .
H94 H 0.1939 0.4814 0.9775 0.062 Uiso 1 1 calc R U . . .
C95 C 0.1698(4) 0.5213(2) 1.0135(4) 0.048(3) Uani 1 1 d . . . . .
H95 H 0.2020 0.5342 1.0126 0.058 Uiso 1 1 calc R U . . .
C96 C 0.1167(4) 0.4367(3) 0.9754(4) 0.040(3) Uani 1 1 d . . . . .
C97 C 0.1100(4) 0.4091(3) 0.9591(4) 0.043(3) Uani 1 1 d . . . . .
C98 C 0.1096(5) 0.5926(2) 1.0040(4) 0.062(3) Uani 1 1 d . . . . .
H98A H 0.1340 0.5908 0.9793 0.092 Uiso 1 1 calc R U . . .
H98B H 0.1091 0.6154 1.0161 0.092 Uiso 1 1 calc R U . . .
H98C H 0.0701 0.5857 0.9833 0.092 Uiso 1 1 calc R U . . .
C99 C 0.1957(5) 0.5792(2) 1.0862(4) 0.047(3) Uani 1 1 d . . . . .
C100 C 0.2255(5) 0.6073(2) 1.0835(4) 0.056(3) Uani 1 1 d . . . . .
H100 H 0.2103 0.6260 1.0611 0.067 Uiso 1 1 calc R U . . .
C101 C 0.2829(4) 0.6036(2) 1.1202(4) 0.049(3) Uani 1 1 d . . . . .
H101 H 0.3130 0.6194 1.1269 0.058 Uiso 1 1 calc R U . . .
C102 C 0.2869(4) 0.5733(2) 1.1438(4) 0.041(2) Uani 1 1 d . . . . .
C103 C 0.3383(4) 0.55706(19) 1.1857(4) 0.038(2) Uani 1 1 d . . . . .
C104 C 0.3498(4) 0.5216(2) 1.1683(4) 0.036(2) Uani 1 1 d . . . . .
C105 C 0.3415(4) 0.5131(2) 1.1125(4) 0.043(2) Uani 1 1 d . . . . .
H105 H 0.3254 0.5287 1.0837 0.051 Uiso 1 1 calc R U . . .
C106 C 0.3560(4) 0.4826(2) 1.0979(4) 0.049(3) Uani 1 1 d . . . . .
H106 H 0.3500 0.4775 1.0593 0.059 Uiso 1 1 calc R U . . .
C107 C 0.3794(4) 0.4592(2) 1.1394(5) 0.046(3) Uani 1 1 d . . . . .
C108 C 0.3881(4) 0.4675(2) 1.1957(4) 0.046(3) Uani 1 1 d . . . . .
H108 H 0.4038 0.4518 1.2246 0.056 Uiso 1 1 calc R U . . .
C109 C 0.3739(4) 0.4985(2) 1.2097(4) 0.037(2) Uani 1 1 d . . . . .
H109 H 0.3808 0.5040 1.2483 0.044 Uiso 1 1 calc R U . . .
C110 C 0.3974(5) 0.4272(3) 1.1283(4) 0.057(3) Uani 1 1 d . . . . .
C111 C 0.4179(5) 0.4001(3) 1.1259(4) 0.057(3) Uani 1 1 d . . . . .
C112 C 0.3928(4) 0.5767(2) 1.1885(4) 0.047(2) Uani 1 1 d . . . . .
H11A H 0.3899 0.5986 1.2034 0.070 Uiso 1 1 calc R U . . .
H11B H 0.3965 0.5785 1.1505 0.070 Uiso 1 1 calc R U . . .
H11C H 0.4268 0.5654 1.2133 0.070 Uiso 1 1 calc R U . . .
C113 C 0.6759(4) 0.2401(2) 1.1663(4) 0.039(2) Uani 1 1 d . . . . .
C114 C 0.7294(5) 0.2387(2) 1.2060(4) 0.047(3) Uani 1 1 d . . . . .
H114 H 0.7378 0.2287 1.2421 0.056 Uiso 1 1 calc R U . . .
C115 C 0.7702(4) 0.2546(2) 1.1843(4) 0.050(3) Uani 1 1 d . . . . .
H115 H 0.8104 0.2570 1.2029 0.059 Uiso 1 1 calc R U . . .
C116 C 0.7399(5) 0.2659(2) 1.1309(4) 0.044(2) Uani 1 1 d . . . . .
C117 C 0.7610(4) 0.2850(2) 1.0882(4) 0.042(2) Uani 1 1 d . . . . .
C118 C 0.7190(4) 0.3130(2) 1.0614(4) 0.040(2) Uani 1 1 d . . . . .
C119 C 0.7132(5) 0.3232(2) 1.0072(5) 0.062(3) Uani 1 1 d . . . . .
H119 H 0.7354 0.3129 0.9865 0.074 Uiso 1 1 calc R U . . .
C120 C 0.6755(5) 0.3482(3) 0.9823(5) 0.070(3) Uani 1 1 d . . . . .
H120 H 0.6712 0.3543 0.9444 0.085 Uiso 1 1 calc R U . . .
C121 C 0.6441(4) 0.3645(2) 1.0117(5) 0.054(3) Uani 1 1 d . . . . .
C122 C 0.6509(4) 0.3550(2) 1.0668(4) 0.045(3) Uani 1 1 d . . . . .
H122 H 0.6299 0.3660 1.0878 0.054 Uiso 1 1 calc R U . . .
C123 C 0.6877(4) 0.3298(2) 1.0916(4) 0.044(2) Uani 1 1 d . . . . .
H123 H 0.6918 0.3237 1.1295 0.053 Uiso 1 1 calc R U . . .
C124 C 0.6060(5) 0.3909(3) 0.9839(4) 0.061(3) Uani 1 1 d . . . . .
C125 C 0.5756(5) 0.4122(3) 0.9592(5) 0.065(3) Uani 1 1 d . . . . .
C126 C 0.8190(4) 0.3002(2) 1.1185(4) 0.051(3) Uani 1 1 d . . . . .
H12A H 0.8470 0.2829 1.1350 0.077 Uiso 1 1 calc R U . . .
H12B H 0.8151 0.3146 1.1486 0.077 Uiso 1 1 calc R U . . .
H12C H 0.8324 0.3129 1.0916 0.077 Uiso 1 1 calc R U . . .
C127 C 0.7661(4) 0.2622(2) 1.0424(4) 0.040(2) Uani 1 1 d . . . . .
C128 C 0.8136(4) 0.2527(2) 1.0281(4) 0.051(3) Uani 1 1 d . . . . .
H128 H 0.8526 0.2578 1.0483 0.061 Uiso 1 1 calc R U . . .
C129 C 0.7949(5) 0.2342(2) 0.9787(4) 0.052(3) Uani 1 1 d . . . . .
H129 H 0.8194 0.2247 0.9597 0.062 Uiso 1 1 calc R U . . .
C130 C 0.7359(4) 0.2317(2) 0.9617(4) 0.043(2) Uani 1 1 d . . . . .
C131 C 0.6939(4) 0.2172(2) 0.9102(4) 0.042(2) Uani 1 1 d . . . . .
C132 C 0.6589(4) 0.2446(2) 0.8724(4) 0.040(2) Uani 1 1 d . . . . .
C133 C 0.6836(4) 0.2754(2) 0.8715(4) 0.047(3) Uani 1 1 d . . . . .
H133 H 0.7218 0.2795 0.8953 0.056 Uiso 1 1 calc R U . . .
C134 C 0.6534(5) 0.3000(2) 0.8366(4) 0.044(2) Uani 1 1 d . . . . .
H134 H 0.6713 0.3207 0.8364 0.053 Uiso 1 1 calc R U . . .
C135 C 0.5977(5) 0.2950(2) 0.8021(4) 0.042(2) Uani 1 1 d . . . . .
C136 C 0.5737(4) 0.2641(2) 0.8009(4) 0.044(2) Uani 1 1 d . . . . .
H136 H 0.5360 0.2598 0.7761 0.052 Uiso 1 1 calc R U . . .
C137 C 0.6038(4) 0.2398(2) 0.8355(4) 0.043(2) Uani 1 1 d . . . . .
H137 H 0.5863 0.2189 0.8340 0.051 Uiso 1 1 calc R U . . .
C138 C 0.5651(4) 0.3215(2) 0.7688(4) 0.047(3) Uani 1 1 d . . . . .
C139 C 0.5376(4) 0.3443(3) 0.7429(4) 0.041(2) Uani 1 1 d . U . . .
C140 C 0.7278(4) 0.1999(2) 0.8756(4) 0.055(3) Uani 1 1 d . . . . .
H14D H 0.7518 0.2158 0.8637 0.082 Uiso 1 1 calc R U . . .
H14E H 0.7007 0.1897 0.8421 0.082 Uiso 1 1 calc R U . . .
H14F H 0.7526 0.1830 0.8988 0.082 Uiso 1 1 calc R U . . .
C141 C 0.6545(4) 0.1922(2) 0.9256(4) 0.039(2) Uani 1 1 d . . . . .
C142 C 0.6497(4) 0.1597(2) 0.9175(4) 0.048(3) Uani 1 1 d . . . . .
H142 H 0.6736 0.1467 0.9022 0.057 Uiso 1 1 calc R U . . .
C143 C 0.6038(4) 0.1478(2) 0.9353(4) 0.048(3) Uani 1 1 d . . . . .
H143 H 0.5913 0.1257 0.9341 0.058 Uiso 1 1 calc R U . . .
C144 C 0.5807(4) 0.1740(2) 0.9546(4) 0.038(2) Uani 1 1 d . . . . .
C145 C 0.5298(4) 0.17649(19) 0.9783(4) 0.038(2) Uani 1 1 d . . . . .
C146 C 0.4900(4) 0.2048(2) 0.9503(4) 0.036(2) Uani 1 1 d . . . . .
C147 C 0.4835(4) 0.2128(2) 0.8944(4) 0.044(2) Uani 1 1 d . . . . .
H147 H 0.5050 0.2010 0.8747 0.053 Uiso 1 1 calc R U . . .
C148 C 0.4466(4) 0.2375(2) 0.8665(4) 0.044(2) Uani 1 1 d . . . . .
H148 H 0.4434 0.2428 0.8285 0.053 Uiso 1 1 calc R U . . .
C149 C 0.4144(4) 0.2545(2) 0.8944(4) 0.037(2) Uani 1 1 d . . . . .
C150 C 0.4192(4) 0.2464(2) 0.9494(4) 0.044(2) Uani 1 1 d . . . . .
H150 H 0.3969 0.2578 0.9687 0.053 Uiso 1 1 calc R U . . .
C151 C 0.4565(4) 0.2218(2) 0.9768(4) 0.041(2) Uani 1 1 d . . . . .
H151 H 0.4592 0.2164 1.0147 0.049 Uiso 1 1 calc R U . . .
C152 C 0.3761(4) 0.2798(3) 0.8651(4) 0.045(3) Uani 1 1 d . . . . .
C153 C 0.3445(4) 0.3011(3) 0.8366(4) 0.043(3) Uani 1 1 d . . . . .
C154 C 0.4931(4) 0.1454(2) 0.9621(4) 0.053(3) Uani 1 1 d . . . . .
H15A H 0.4787 0.1434 0.9209 0.079 Uiso 1 1 calc R U . . .
H15B H 0.4603 0.1466 0.9771 0.079 Uiso 1 1 calc R U . . .
H15C H 0.5168 0.1262 0.9780 0.079 Uiso 1 1 calc R U . . .
C155 C 0.5506(4) 0.1796(2) 1.0421(4) 0.037(2) Uani 1 1 d . . . . .
C156 C 0.5507(4) 0.1571(2) 1.0828(4) 0.045(3) Uani 1 1 d . . . . .
H156 H 0.5358 0.1355 1.0763 0.055 Uiso 1 1 calc R U . . .
C157 C 0.5767(4) 0.1715(2) 1.1362(4) 0.049(3) Uani 1 1 d . . . . .
H157 H 0.5831 0.1612 1.1718 0.059 Uiso 1 1 calc R U . . .
C158 C 0.5911(4) 0.2029(2) 1.1273(4) 0.039(2) Uani 1 1 d . . . . .
C159 C 0.6174(4) 0.2304(2) 1.1677(4) 0.044(3) Uani 1 1 d . . . . .
C160 C 0.5765(4) 0.2603(2) 1.1559(4) 0.039(2) Uani 1 1 d . . . . .
C161 C 0.5175(5) 0.2572(2) 1.1338(4) 0.043(2) Uani 1 1 d . . . . .
H161 H 0.5013 0.2361 1.1239 0.052 Uiso 1 1 calc R U . . .
C162 C 0.4807(4) 0.2843(2) 1.1256(4) 0.044(2) Uani 1 1 d . . . . .
H162 H 0.4400 0.2814 1.1108 0.053 Uiso 1 1 calc R U . . .
C163 C 0.5039(5) 0.3157(2) 1.1393(4) 0.041(2) Uani 1 1 d . . . . .
C164 C 0.5634(5) 0.3185(2) 1.1630(4) 0.047(3) Uani 1 1 d . . . . .
H164 H 0.5799 0.3396 1.1734 0.057 Uiso 1 1 calc R U . . .
C165 C 0.5996(4) 0.2914(2) 1.1719(4) 0.045(3) Uani 1 1 d . . . . .
H165 H 0.6401 0.2940 1.1889 0.054 Uiso 1 1 calc R U . . .
C166 C 0.4694(5) 0.3443(3) 1.1313(4) 0.050(3) Uani 1 1 d . . . . .
C167 C 0.4443(5) 0.3700(3) 1.1271(4) 0.057(3) Uani 1 1 d . . . . .
C168 C 0.6234(4) 0.2184(2) 1.2287(4) 0.057(3) Uani 1 1 d . . . . .
H16A H 0.5858 0.2107 1.2304 0.085 Uiso 1 1 calc R U . . .
H16B H 0.6369 0.2365 1.2554 0.085 Uiso 1 1 calc R U . . .
H16C H 0.6514 0.2004 1.2387 0.085 Uiso 1 1 calc R U . . .
C169 C 0.2156(5) 0.5416(3) 0.7984(4) 0.053(3) Uani 1 1 d . . . . .
C170 C 0.2188(5) 0.5741(3) 0.8097(4) 0.066(3) Uani 1 1 d . . . . .
H170 H 0.1901 0.5865 0.8191 0.079 Uiso 1 1 calc R U . . .
C171 C 0.2703(5) 0.5864(3) 0.8055(4) 0.064(3) Uani 1 1 d . . . . .
H171 H 0.2830 0.6085 0.8118 0.077 Uiso 1 1 calc R U . . .
C172 C 0.2994(4) 0.5613(2) 0.7906(4) 0.045(3) Uani 1 1 d . . . . .
C173 C 0.3580(4) 0.5605(2) 0.7805(4) 0.045(3) Uani 1 1 d . . . . .
C174 C 0.3970(4) 0.5333(2) 0.8139(4) 0.044(2) Uani 1 1 d . . . . .
C175 C 0.4451(4) 0.5234(2) 0.7987(4) 0.045(3) Uani 1 1 d . . . . .
H175 H 0.4525 0.5331 0.7670 0.054 Uiso 1 1 calc R U . . .
C176 C 0.4827(4) 0.4994(2) 0.8295(4) 0.051(3) Uani 1 1 d . . . . .
H176 H 0.5151 0.4930 0.8183 0.061 Uiso 1 1 calc R U . . .
C177 C 0.4734(4) 0.4848(2) 0.8762(4) 0.047(3) Uani 1 1 d . . . . .
C178 C 0.4258(5) 0.4946(2) 0.8920(4) 0.059(3) Uani 1 1 d . . . . .
H178 H 0.4183 0.4848 0.9236 0.070 Uiso 1 1 calc R U . . .
C179 C 0.3892(4) 0.5189(2) 0.8614(4) 0.049(3) Uani 1 1 d . . . . .
H179 H 0.3577 0.5259 0.8736 0.058 Uiso 1 1 calc R U . . .
C180 C 0.5102(5) 0.4597(3) 0.9056(5) 0.060(3) Uani 1 1 d . . . . .
C181 C 0.5412(5) 0.4375(3) 0.9310(5) 0.063(3) Uani 1 1 d . . . . .
C182 C 0.3883(4) 0.5929(2) 0.8005(4) 0.060(3) Uani 1 1 d . . . . .
H18A H 0.4268 0.5926 0.7957 0.090 Uiso 1 1 calc R U . . .
H18B H 0.3921 0.5962 0.8405 0.090 Uiso 1 1 calc R U . . .
H18C H 0.3656 0.6108 0.7782 0.090 Uiso 1 1 calc R U . . .
C183 C 0.3507(4) 0.5565(2) 0.7183(4) 0.048(3) Uani 1 1 d . . . . .
C184 C 0.3582(5) 0.5780(2) 0.6790(5) 0.063(3) Uani 1 1 d . . . . .
H184 H 0.3688 0.6003 0.6857 0.076 Uiso 1 1 calc R U . . .
C185 C 0.3479(4) 0.5617(3) 0.6273(5) 0.058(3) Uani 1 1 d . . . . .
H185 H 0.3497 0.5710 0.5929 0.070 Uiso 1 1 calc R U . . .
C186 C 0.3344(4) 0.5294(2) 0.6354(4) 0.044(2) Uani 1 1 d . . . . .
C187 C 0.3236(4) 0.5006(2) 0.5962(4) 0.044(3) Uani 1 1 d . . . . .
C188 C 0.3648(4) 0.4727(2) 0.6217(4) 0.042(2) Uani 1 1 d . . . . .
C189 C 0.3497(4) 0.4398(2) 0.6081(4) 0.045(3) Uani 1 1 d . . . . .
H189 H 0.3123 0.4349 0.5832 0.055 Uiso 1 1 calc R U . . .
C190 C 0.3879(4) 0.4146(2) 0.6302(4) 0.044(2) Uani 1 1 d . . . . .
H190 H 0.3763 0.3926 0.6205 0.053 Uiso 1 1 calc R U . . .
C191 C 0.4426(4) 0.4209(2) 0.6662(4) 0.039(2) Uani 1 1 d . . . . .
C192 C 0.4595(4) 0.4536(2) 0.6780(4) 0.043(2) Uani 1 1 d . . . . .
H192 H 0.4974 0.4585 0.7016 0.052 Uiso 1 1 calc R U . . .
C193 C 0.4209(4) 0.4786(2) 0.6552(4) 0.042(2) Uani 1 1 d . . . . .
H193 H 0.4335 0.5006 0.6630 0.051 Uiso 1 1 calc R U . . .
C194 C 0.4785(4) 0.3941(3) 0.6930(4) 0.041(3) Uani 1 1 d . . . . .
C195 C 0.5064(4) 0.3704(3) 0.7158(4) 0.040(2) Uani 1 1 d . . . . .
C196 C 0.3357(5) 0.5112(2) 0.5407(4) 0.060(3) Uani 1 1 d . . . . .
H19A H 0.3094 0.5290 0.5229 0.090 Uiso 1 1 calc R U . . .
H19B H 0.3295 0.4926 0.5148 0.090 Uiso 1 1 calc R U . . .
H19C H 0.3757 0.5188 0.5496 0.090 Uiso 1 1 calc R U . . .
C197 C 0.2614(4) 0.4889(2) 0.5802(4) 0.045(3) Uani 1 1 d . . . . .
C198 C 0.2193(5) 0.4855(3) 0.5297(5) 0.062(3) Uani 1 1 d . . . . .
H198 H 0.2218 0.4928 0.4944 0.074 Uiso 1 1 calc R U . . .
C199 C 0.1717(5) 0.4696(3) 0.5380(5) 0.068(3) Uani 1 1 d . . . . .
H199 H 0.1367 0.4642 0.5096 0.082 Uiso 1 1 calc R U . . .
C200 C 0.1846(5) 0.4633(2) 0.5949(4) 0.049(3) Uani 1 1 d . . . . .
C201 C 0.1489(4) 0.4468(2) 0.6276(4) 0.047(3) Uani 1 1 d . . . . .
C202 C 0.1833(4) 0.4191(2) 0.6655(4) 0.041(2) Uani 1 1 d . . . . .
C203 C 0.2315(5) 0.4052(2) 0.6572(4) 0.045(3) Uani 1 1 d . . . . .
H203 H 0.2439 0.4128 0.6267 0.054 Uiso 1 1 calc R U . . .
C204 C 0.2630(4) 0.3804(2) 0.6919(4) 0.047(3) Uani 1 1 d . . . . .
H204 H 0.2964 0.3715 0.6851 0.057 Uiso 1 1 calc R U . . .
C205 C 0.2453(4) 0.3686(2) 0.7365(4) 0.039(2) Uani 1 1 d . . . . .
C206 C 0.1958(4) 0.3814(2) 0.7447(4) 0.046(3) Uani 1 1 d . . . . .
H206 H 0.1825 0.3734 0.7743 0.055 Uiso 1 1 calc R U . . .
C207 C 0.1653(4) 0.4063(2) 0.7088(4) 0.053(3) Uani 1 1 d . . . . .
H207 H 0.1311 0.4147 0.7145 0.063 Uiso 1 1 calc R U . . .
C208 C 0.2791(4) 0.3443(2) 0.7737(4) 0.041(3) Uani 1 1 d . . . . .
C209 C 0.3094(4) 0.3247(3) 0.8042(4) 0.039(2) Uani 1 1 d . . . . .
C210 C 0.0947(4) 0.4315(2) 0.5855(4) 0.062(3) Uani 1 1 d . . . . .
H21A H 0.0714 0.4208 0.6063 0.092 Uiso 1 1 calc R U . . .
H21B H 0.1064 0.4153 0.5621 0.092 Uiso 1 1 calc R U . . .
H21C H 0.0717 0.4486 0.5612 0.092 Uiso 1 1 calc R U . . .
C211 C 0.1302(5) 0.4711(2) 0.6635(4) 0.045(3) Uani 1 1 d . . . . .
C212 C 0.0780(5) 0.4853(3) 0.6583(5) 0.063(3) Uani 1 1 d . . . . .
H212 H 0.0435 0.4822 0.6279 0.076 Uiso 1 1 calc R U . . .
C213 C 0.0840(5) 0.5053(3) 0.7058(5) 0.060(3) Uani 1 1 d . . . . .
H213 H 0.0543 0.5178 0.7131 0.071 Uiso 1 1 calc R U . . .
C214 C 0.1407(5) 0.5036(2) 0.7397(4) 0.052(3) Uani 1 1 d . . . . .
C215 C 0.1692(4) 0.5165(2) 0.7984(5) 0.055(3) Uani 1 1 d . . . . .
C216 C 0.1933(5) 0.4878(3) 0.8381(5) 0.051(3) Uani 1 1 d . . . . .
C217 C 0.1632(4) 0.4580(3) 0.8306(4) 0.056(3) Uani 1 1 d . . . . .
H217 H 0.1280 0.4563 0.8006 0.067 Uiso 1 1 calc R U . . .
C218 C 0.1822(5) 0.4318(3) 0.8641(5) 0.052(3) Uani 1 1 d . . . . .
H218 H 0.1601 0.4122 0.8576 0.062 Uiso 1 1 calc R U . . .
C219 C 0.2337(5) 0.4334(3) 0.9080(4) 0.052(3) Uani 1 1 d . . . . .
C220 C 0.2645(4) 0.4626(2) 0.9179(4) 0.047(3) Uani 1 1 d . . . . .
H220 H 0.2997 0.4642 0.9480 0.057 Uiso 1 1 calc R U . . .
C221 C 0.2434(5) 0.4892(2) 0.8836(5) 0.050(3) Uani 1 1 d . . . . .
H221 H 0.2640 0.5093 0.8916 0.060 Uiso 1 1 calc R U . . .
C222 C 0.2571(5) 0.4039(3) 0.9385(5) 0.061(3) Uani 1 1 d . . . . .
C223 C 0.2735(5) 0.3756(3) 0.9546(5) 0.064(3) Uani 1 1 d . . . . .
C224 C 0.1236(5) 0.5333(3) 0.8207(5) 0.075(3) Uani 1 1 d . . . . .
H22A H 0.1425 0.5422 0.8584 0.113 Uiso 1 1 calc R U . . .
H22B H 0.0944 0.5172 0.8226 0.113 Uiso 1 1 calc R U . . .
H22C H 0.1050 0.5510 0.7951 0.113 Uiso 1 1 calc R U . . .
N1B N 0.3226(3) 0.45049(17) 0.7714(3) 0.0331(18) Uani 1 1 d . . . . .
N2B N 0.5685(3) 0.28485(17) 0.9841(3) 0.0321(17) Uani 1 1 d . . . . .
O1B O 0.2901(2) 0.47396(13) 0.7404(2) 0.0370(15) Uani 1 1 d . . . . .
O2B O 0.6035(2) 0.26062(13) 1.0086(2) 0.0356(14) Uani 1 1 d . . . . .
C1B C 0.3721(5) 0.4422(2) 0.7623(4) 0.045(2) Uani 1 1 d . . . . .
H1B H 0.3828 0.4523 0.7327 0.053 Uiso 1 1 calc R U . . .
C2B C 0.4073(4) 0.4192(2) 0.7959(4) 0.051(3) Uani 1 1 d . . . . .
H2B H 0.4429 0.4136 0.7900 0.061 Uiso 1 1 calc R U . . .
C3B C 0.3911(4) 0.4040(2) 0.8388(4) 0.037(2) Uani 1 1 d . . . . .
C4B C 0.3392(4) 0.4129(2) 0.8465(4) 0.038(2) Uani 1 1 d . . . . .
H4B H 0.3272 0.4032 0.8757 0.045 Uiso 1 1 calc R U . . .
C5B C 0.3057(4) 0.4357(2) 0.8119(4) 0.037(2) Uani 1 1 d . . . . .
H5B H 0.2695 0.4413 0.8165 0.044 Uiso 1 1 calc R U . . .
C6B C 0.4270(4) 0.3795(2) 0.8737(4) 0.039(2) Uani 1 1 d . . . . .
C7B C 0.4568(4) 0.3592(3) 0.9023(4) 0.046(3) Uani 1 1 d . . . . .
C8B C 0.4949(4) 0.3339(2) 0.9313(4) 0.038(2) Uani 1 1 d . . . . .
C9B C 0.5293(5) 0.3185(3) 0.9047(4) 0.062(3) Uani 1 1 d . . . . .
H9B H 0.5278 0.3249 0.8676 0.074 Uiso 1 1 calc R U . . .
C10B C 0.5658(4) 0.2939(2) 0.9315(5) 0.057(3) Uani 1 1 d . . . . .
H10B H 0.5893 0.2831 0.9127 0.068 Uiso 1 1 calc R U . . .
C11B C 0.5356(4) 0.2994(2) 1.0106(4) 0.039(2) Uani 1 1 d . . . . .
H11D H 0.5379 0.2925 1.0477 0.047 Uiso 1 1 calc R U . . .
C12B C 0.4977(4) 0.3244(2) 0.9852(4) 0.036(2) Uani 1 1 d . . . . .
H12D H 0.4743 0.3346 1.0046 0.044 Uiso 1 1 calc R U . . .
N1C N 0.1884(3) 0.47568(17) 1.1572(3) 0.0312(18) Uani 1 1 d . . . . .
N2C N 0.1235(3) 0.25814(18) 1.0220(3) 0.042(2) Uani 1 1 d . . . . .
O1C O 0.1915(2) 0.50687(14) 1.1748(2) 0.0399(15) Uani 1 1 d . . . . .
O2C O 0.1110(3) 0.22768(14) 1.0038(3) 0.0475(16) Uani 1 1 d . . . . .
C1C C 0.1435(4) 0.4579(2) 1.1598(4) 0.041(2) Uani 1 1 d . . . . .
H1C H 0.1154 0.4671 1.1746 0.049 Uiso 1 1 calc R U . . .
C2C C 0.1380(4) 0.4265(2) 1.1411(4) 0.045(2) Uani 1 1 d . . . . .
H2C H 0.1062 0.4137 1.1434 0.054 Uiso 1 1 calc R U . . .
C3C C 0.1781(4) 0.4131(2) 1.1187(4) 0.037(2) Uani 1 1 d . . . . .
C4C C 0.2238(5) 0.4319(2) 1.1172(4) 0.053(3) Uani 1 1 d . . . . .
H4C H 0.2521 0.4232 1.1021 0.064 Uiso 1 1 calc R U . . .
C5C C 0.2293(4) 0.4636(2) 1.1374(4) 0.044(2) Uani 1 1 d . . . . .
H5C H 0.2616 0.4766 1.1372 0.053 Uiso 1 1 calc R U . . .
C6C C 0.1714(4) 0.3805(3) 1.0973(4) 0.040(2) Uani 1 1 d . . . . .
C7C C 0.1615(4) 0.3533(3) 1.0799(4) 0.045(3) Uani 1 1 d . . . . .
C8C C 0.1490(4) 0.3206(2) 1.0604(4) 0.040(2) Uani 1 1 d . . . . .
C9C C 0.1787(4) 0.3056(2) 1.0289(4) 0.047(3) Uani 1 1 d . . . . .
H9C H 0.2091 0.3170 1.0204 0.057 Uiso 1 1 calc R U . . .
C10C C 0.1652(4) 0.2744(2) 1.0092(4) 0.049(3) Uani 1 1 d . . . . .
H10C H 0.1856 0.2644 0.9866 0.058 Uiso 1 1 calc R U . . .
C11C C 0.0934(4) 0.2719(2) 1.0527(4) 0.042(2) Uani 1 1 d . . . . .
H11E H 0.0636 0.2598 1.0611 0.051 Uiso 1 1 calc R U . . .
C12C C 0.1053(4) 0.3035(2) 1.0725(4) 0.042(2) Uani 1 1 d . . . . .
H12E H 0.0837 0.3134 1.0941 0.051 Uiso 1 1 calc R U . . .
N1M N 0.3570(10) 0.1495(6) 0.2279(9) 0.109(7) Uiso 0.5 1 d D U P A 1
C1M C 0.3348(10) 0.1331(5) 0.2515(9) 0.071(6) Uiso 0.5 1 d D U P A 1
C2M C 0.3055(9) 0.1071(5) 0.2739(9) 0.047(5) Uiso 0.5 1 d D U P A 1
H2M1 H 0.2863 0.0919 0.2435 0.071 Uiso 0.5 1 calc R U P A 1
H2M2 H 0.2767 0.1170 0.2892 0.071 Uiso 0.5 1 calc R U P A 1
H2M3 H 0.3342 0.0952 0.3040 0.071 Uiso 0.5 1 calc R U P A 1
N1M' N 0.3511(10) 0.1698(6) 0.2361(10) 0.110(7) Uiso 0.5 1 d D U P B 2
C1M' C 0.3453(12) 0.1474(6) 0.2604(11) 0.099(7) Uiso 0.5 1 d D U P B 2
C2M' C 0.3244(12) 0.1178(6) 0.2824(11) 0.092(8) Uiso 0.5 1 d D U P B 2
H2M4 H 0.3364 0.1187 0.3238 0.139 Uiso 0.5 1 calc R U P B 2
H2M5 H 0.3409 0.0983 0.2705 0.139 Uiso 0.5 1 calc R U P B 2
H2M6 H 0.2821 0.1168 0.2676 0.139 Uiso 0.5 1 calc R U P B 2
N1N N 0.0778(4) 0.3673(2) 0.7812(4) 0.086(3) Uiso 1 1 d D . . . .
C1N C 0.0393(4) 0.3502(3) 0.7688(5) 0.081(4) Uiso 1 1 d D . . . .
C2N C -0.0100(5) 0.3272(3) 0.7498(5) 0.090(4) Uiso 1 1 d D . . . .
H2NA H -0.0472 0.3385 0.7421 0.135 Uiso 1 1 d R U . . .
H2NB H -0.0066 0.3106 0.7791 0.135 Uiso 1 1 d R U . . .
H2NC H -0.0078 0.3166 0.7152 0.135 Uiso 1 1 d R U . . .
N1P N 0.3651(6) 0.2962(3) 0.1807(5) 0.129(4) Uiso 1 1 d D . . . .
C1P C 0.3400(7) 0.3182(3) 0.1584(6) 0.125(5) Uiso 1 1 d D . . . .
C2P C 0.3087(6) 0.3499(3) 0.1484(6) 0.103(4) Uiso 1 1 d D . . . .
H2PA H 0.3092 0.3590 0.1121 0.154 Uiso 1 1 calc R U . . .
H2PB H 0.3277 0.3652 0.1788 0.154 Uiso 1 1 calc R U . . .
H2PC H 0.2686 0.3465 0.1478 0.154 Uiso 1 1 calc R U . . .
N1Q N 0.3648(6) 0.1106(3) 0.8702(6) 0.159(5) Uiso 1 1 d D . . . .
C1Q C 0.3408(6) 0.0869(3) 0.8678(6) 0.116(5) Uiso 1 1 d D . . . .
C2Q C 0.3053(5) 0.0563(3) 0.8553(5) 0.081(3) Uiso 1 1 d D . . . .
H2QA H 0.3303 0.0374 0.8691 0.121 Uiso 1 1 calc R U . . .
H2QB H 0.2869 0.0544 0.8145 0.121 Uiso 1 1 calc R U . . .
H2QC H 0.2755 0.0573 0.8742 0.121 Uiso 1 1 calc R U . . .
N1R N 0.1577(10) 0.0313(6) 0.5215(12) 0.276(9) Uiso 1 1 d D U . . .
C1R C 0.1950(11) 0.0493(6) 0.5315(13) 0.234(8) Uiso 1 1 d D U . . .
C2R C 0.2383(10) 0.0759(6) 0.5461(11) 0.223(9) Uiso 1 1 d D U . . .
H2RA H 0.2772 0.0664 0.5604 0.334 Uiso 1 1 calc R U . . .
H2RB H 0.2311 0.0899 0.5751 0.334 Uiso 1 1 calc R U . . .
H2RC H 0.2354 0.0889 0.5123 0.334 Uiso 1 1 calc R U . . .
N1S N 0.5439(4) 0.5289(2) 0.6645(4) 0.087(3) Uiso 1 1 d D . . . .
C1S C 0.5380(5) 0.5137(3) 0.6254(4) 0.073(3) Uiso 1 1 d D . . . .
C2S C 0.5234(7) 0.4928(3) 0.5744(5) 0.127(5) Uiso 1 1 d D . . . .
H2SA H 0.5527 0.4956 0.5551 0.191 Uiso 1 1 calc R U . . .
H2SB H 0.4855 0.4991 0.5488 0.191 Uiso 1 1 calc R U . . .
H2SC H 0.5225 0.4698 0.5853 0.191 Uiso 1 1 calc R U . . .
N1T N 0.5809(5) 0.0492(3) 0.8742(5) 0.123(4) Uiso 1 1 d D . . . .
C1T C 0.5416(4) 0.0542(3) 0.8878(5) 0.078(3) Uiso 1 1 d D . . . .
C2T C 0.4916(5) 0.0609(3) 0.9080(5) 0.095(4) Uiso 1 1 d D . . . .
H2TA H 0.4624 0.0438 0.8943 0.142 Uiso 1 1 calc R U . . .
H2TB H 0.4749 0.0822 0.8938 0.142 Uiso 1 1 calc R U . . .
H2TC H 0.5044 0.0611 0.9494 0.142 Uiso 1 1 calc R U . . .
N1U N 0.3957(10) 0.3833(11) 0.2587(15) 0.115(6) Uiso 0.5 1 d D U P C 1
C1U C 0.4438(9) 0.3877(8) 0.2761(13) 0.109(5) Uiso 0.5 1 d D U P C 1
C2U C 0.5062(10) 0.3949(7) 0.2999(12) 0.107(6) Uiso 0.5 1 d D U P C 1
H2UA H 0.5258 0.3764 0.3231 0.161 Uiso 0.5 1 calc R U P C 1
H2UB H 0.5116 0.4147 0.3232 0.161 Uiso 0.5 1 calc R U P C 1
H2UC H 0.5227 0.3984 0.2690 0.161 Uiso 0.5 1 calc R U P C 1
N1U' N 0.3968(11) 0.3875(11) 0.2696(13) 0.113(6) Uiso 0.5 1 d D U P D 2
C1U' C 0.4405(11) 0.3908(8) 0.3025(10) 0.111(5) Uiso 0.5 1 d D U P D 2
C2U' C 0.4895(11) 0.3923(7) 0.3556(10) 0.114(6) Uiso 0.5 1 d D U P D 2
H2UD H 0.5167 0.4093 0.3522 0.171 Uiso 0.5 1 calc R U P D 2
H2UE H 0.5093 0.3712 0.3624 0.171 Uiso 0.5 1 calc R U P D 2
H2UF H 0.4750 0.3976 0.3872 0.171 Uiso 0.5 1 calc R U P D 2
N1V N 0.0593(5) 0.0620(2) 0.9910(5) 0.109(4) Uiso 1 1 d D . . . .
C1V C 0.0727(5) 0.0874(2) 0.9820(5) 0.083(4) Uiso 1 1 d D . . . .
C2V C 0.0888(6) 0.1206(3) 0.9686(6) 0.103(4) Uiso 1 1 d D . . . .
H2VA H 0.0896 0.1211 0.9295 0.154 Uiso 1 1 calc R U . . .
H2VB H 0.1271 0.1262 0.9942 0.154 Uiso 1 1 calc R U . . .
H2VC H 0.0603 0.1364 0.9732 0.154 Uiso 1 1 calc R U . . .
N1W N 0.4303(3) 0.26106(18) 0.7230(3) 0.056(2) Uiso 1 1 d D . . . .
C1W C 0.4044(4) 0.2825(2) 0.6997(4) 0.051(3) Uiso 1 1 d D . . . .
C2W C 0.3680(5) 0.3093(2) 0.6675(4) 0.079(3) Uiso 1 1 d D . . . .
H2WA H 0.3916 0.3290 0.6704 0.118 Uiso 1 1 calc R U . . .
H2WB H 0.3363 0.3136 0.6831 0.118 Uiso 1 1 calc R U . . .
H2WC H 0.3521 0.3029 0.6278 0.118 Uiso 1 1 calc R U . . .
N1X N 1.0033(6) 0.0770(4) 0.5543(7) 0.060(4) Uiso 0.5 1 d D U P E 1
C1X C 0.9594(8) 0.0710(5) 0.5233(9) 0.062(4) Uiso 0.5 1 d D U P E 1
C2X C 0.9033(7) 0.0578(6) 0.4879(9) 0.060(5) Uiso 0.5 1 d D U P E 1
H2XA H 0.8982 0.0627 0.4481 0.090 Uiso 0.5 1 calc R U P E 1
H2XB H 0.8720 0.0678 0.4991 0.090 Uiso 0.5 1 calc R U P E 1
H2XC H 0.9027 0.0340 0.4929 0.090 Uiso 0.5 1 calc R U P E 1
N1X' N 0.9015(7) 0.0732(5) 0.4806(7) 0.067(5) Uiso 0.5 1 d D U P F 2
C1X' C 0.9421(7) 0.0640(5) 0.5129(8) 0.044(3) Uiso 0.5 1 d D U P F 2
C2X' C 1.0001(7) 0.0586(7) 0.5542(9) 0.080(5) Uiso 0.5 1 d D U P F 2
H2XD H 1.0067 0.0351 0.5606 0.120 Uiso 0.5 1 calc R U P F 2
H2XE H 1.0022 0.0694 0.5899 0.120 Uiso 0.5 1 calc R U P F 2
H2XF H 1.0297 0.0677 0.5392 0.120 Uiso 0.5 1 calc R U P F 2
N1Y N 0.7883(3) 0.14011(19) 0.0592(3) 0.064(2) Uiso 1 1 d D . . . .
C1Y C 0.7528(4) 0.1556(2) 0.0664(4) 0.052(3) Uiso 1 1 d D . . . .
C2Y C 0.7069(4) 0.1758(2) 0.0770(4) 0.056(3) Uiso 1 1 d D . . . .
H2YA H 0.6735 0.1620 0.0756 0.084 Uiso 1 1 calc R U . . .
H2YB H 0.6952 0.1929 0.0481 0.084 Uiso 1 1 calc R U . . .
H2YC H 0.7216 0.1860 0.1144 0.084 Uiso 1 1 calc R U . . .
N1H N 0.3849(4) 0.2218(3) 1.1623(4) 0.047(3) Uiso 0.7 1 d D U P G 1
C1H C 0.3922(10) 0.2033(4) 1.1311(7) 0.136(6) Uiso 0.7 1 d D U P G 1
C2H C 0.4131(10) 0.1731(4) 1.1098(8) 0.109(6) Uiso 0.7 1 d D U P G 1
H2H1 H 0.4167 0.1774 1.0723 0.164 Uiso 0.7 1 calc R U P G 1
H2H2 H 0.3854 0.1554 1.1073 0.164 Uiso 0.7 1 calc R U P G 1
H2H3 H 0.4508 0.1669 1.1358 0.164 Uiso 0.7 1 calc R U P G 1
N1H' N 0.4151(18) 0.1324(8) 1.0910(16) 0.120(10) Uiso 0.3 1 d D U P H 2
C1H' C 0.407(2) 0.1592(8) 1.0972(16) 0.103(10) Uiso 0.3 1 d D U P H 2
C2H' C 0.395(2) 0.1948(8) 1.091(2) 0.111(11) Uiso 0.3 1 d D U P H 2
H2H4 H 0.4298 0.2077 1.1099 0.167 Uiso 0.3 1 d R U P H 2
H2H5 H 0.3650 0.1998 1.1084 0.167 Uiso 0.3 1 d R U P H 2
H2H6 H 0.3814 0.2004 1.0510 0.167 Uiso 0.3 1 d R U P H 2
N1J N 0.7247(4) 0.3336(2) 0.2430(4) 0.070(3) Uiso 1 1 d D . . . .
C1J C 0.7700(4) 0.3256(3) 0.2666(4) 0.068(3) Uiso 1 1 d D . . . .
C2J C 0.8288(4) 0.3149(4) 0.2999(6) 0.115(5) Uiso 1 1 d D . . . .
H2JA H 0.8555 0.3197 0.2783 0.173 Uiso 1 1 d R U . . .
H2JB H 0.8290 0.2914 0.3073 0.173 Uiso 1 1 d R U . . .
H2JC H 0.8411 0.3268 0.3358 0.173 Uiso 1 1 d R U . . .
C1F C 0.5216(4) 0.1531(2) 0.7892(5) 0.084(3) Uiso 0.85 1 d D U P I 1
H1F H 0.5381 0.1590 0.8300 0.100 Uiso 0.85 1 calc R U P I 1
Cl1F Cl 0.48205(19) 0.18734(8) 0.75175(17) 0.0672(11) Uani 0.85 1 d D U P I 1
Cl2F Cl 0.57878(16) 0.14291(9) 0.76305(16) 0.0903(11) Uani 0.85 1 d D U P I 1
Cl3F Cl 0.4733(2) 0.11983(9) 0.78307(18) 0.1001(13) Uani 0.85 1 d D U P I 1
C1Z C 0.4707(7) 0.1483(5) 0.7510(9) 0.070(5) Uiso 0.15 1 d D U P J 2
H1Z H 0.4710 0.1392 0.7138 0.084 Uiso 0.15 1 calc R U P J 2
Cl1Z Cl 0.4183(7) 0.1264(4) 0.7741(9) 0.080(5) Uani 0.15 1 d D U P J 2
Cl2Z Cl 0.4521(8) 0.1899(4) 0.7422(11) 0.069(6) Uani 0.15 1 d D U P J 2
Cl3Z Cl 0.5397(6) 0.1420(4) 0.8009(8) 0.072(5) Uani 0.15 1 d D U P J 2
C1D C 0.3431(6) 0.2064(3) 0.3075(8) 0.052(4) Uiso 0.25 1 d D U P K 1
H1D H 0.3575 0.2021 0.2747 0.063 Uiso 0.25 1 calc R U P K 1
Cl1D Cl 0.3563(5) 0.2479(2) 0.3304(4) 0.054(3) Uani 0.25 1 d D U P K 1
Cl2D Cl 0.3768(5) 0.1795(3) 0.3647(5) 0.077(3) Uani 0.25 1 d D U P K 1
Cl3D Cl 0.2665(4) 0.2015(2) 0.2876(4) 0.047(2) Uani 0.25 1 d D U P K 1
N1D' N 0.3446(7) 0.1889(4) 0.3885(7) 0.108(5) Uiso 0.75 1 d . U P L 2
C1D' C 0.3423(11) 0.2080(7) 0.3556(11) 0.139(6) Uiso 0.75 1 d . U P L 2
C2D' C 0.3210(11) 0.2310(7) 0.3106(11) 0.153(8) Uiso 0.75 1 d . U P L 2
H2DA H 0.3250 0.2532 0.3261 0.230 Uiso 0.75 1 calc R U P L 2
H2DB H 0.2802 0.2265 0.2908 0.230 Uiso 0.75 1 calc R U P L 2
H2DC H 0.3434 0.2291 0.2840 0.230 Uiso 0.75 1 calc R U P L 2
N1G N 0.4294(8) 0.0943(5) 0.0632(9) 0.073(6) Uiso 0.4 1 d D U P M 1
C1G C 0.3946(9) 0.0790(8) 0.0325(13) 0.116(8) Uiso 0.4 1 d D U P M 1
C2G C 0.3368(10) 0.0646(7) 0.0036(11) 0.083(8) Uiso 0.4 1 d D U P M 1
H2G1 H 0.3414 0.0418 -0.0062 0.125 Uiso 0.4 1 calc R U P M 1
H2G2 H 0.3181 0.0771 -0.0309 0.125 Uiso 0.4 1 calc R U P M 1
H2G3 H 0.3129 0.0656 0.0288 0.125 Uiso 0.4 1 calc R U P M 1
N1G' N 0.4752(7) 0.0074(4) 0.0036(7) 0.100(5) Uiso 0.6 1 d D U P N 2
C1G' C 0.4434(8) 0.0222(4) 0.0189(7) 0.089(5) Uiso 0.6 1 d D U P N 2
C2G' C 0.4074(8) 0.0330(5) 0.0539(8) 0.085(5) Uiso 0.6 1 d D U P N 2
H2GA H 0.3666 0.0327 0.0311 0.128 Uiso 0.6 1 calc R U P N 2
H2GB H 0.4185 0.0553 0.0677 0.128 Uiso 0.6 1 calc R U P N 2
H2GC H 0.4134 0.0182 0.0861 0.128 Uiso 0.6 1 calc R U P N 2
C1E C 0.8246(13) 0.0942(8) 0.9566(13) 0.114(4) Uiso 0.5 1 d . U P O 1
H1E H 0.8267 0.1096 0.9884 0.137 Uiso 0.5 1 calc R U P O 1
Cl1E Cl 0.8122(4) 0.1194(2) 0.8971(4) 0.110(3) Uani 0.5 1 d . U P O 1
Cl2E Cl 0.7709(5) 0.0698(2) 0.9547(4) 0.135(3) Uani 0.5 1 d . U P O 1
Cl3E Cl 0.8918(4) 0.0757(2) 0.9752(5) 0.142(3) Uani 0.5 1 d . U P O 1
N1O N 0.8943(10) 0.0481(5) 0.9763(9) 0.106(7) Uiso 0.5 1 d D U P P 2
C1O C 0.9031(13) 0.0662(6) 0.9457(10) 0.098(7) Uiso 0.5 1 d D U P P 2
C2O C 0.9168(10) 0.0934(5) 0.9127(9) 0.081(6) Uiso 0.5 1 d D U P P 2
H2O1 H 0.9442 0.1084 0.9382 0.122 Uiso 0.5 1 calc R U P P 2
H2O2 H 0.8813 0.1053 0.8930 0.122 Uiso 0.5 1 calc R U P P 2
H2O3 H 0.9341 0.0846 0.8850 0.122 Uiso 0.5 1 calc R U P P 2
N1O' N 0.7889(10) 0.1218(7) 0.9139(10) 0.081(7) Uiso 0.5 1 d . U P Q 2
C1O' C 0.7717(9) 0.1032(6) 0.9345(9) 0.059(5) Uiso 0.5 1 d . U P Q 2
C2O' C 0.7413(10) 0.0810(5) 0.9570(9) 0.053(6) Uiso 0.5 1 d . U P Q 2
H2O4 H 0.7225 0.0927 0.9810 0.080 Uiso 0.5 1 calc R U P Q 2
H2O5 H 0.7681 0.0647 0.9797 0.080 Uiso 0.5 1 calc R U P Q 2
H2O6 H 0.7119 0.0701 0.9263 0.080 Uiso 0.5 1 calc R U P Q 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C1 N1 C4 112.2(9) .
C18 N2 C15 111.1(7) .
C32 N3 C29 111.4(9) .
C43 N4 C46 112.3(12) .
C60 N5 C57 110.6(7) .
C71 N6 C74 111.6(8) .
C85 N7 C88 111.3(7) .
C99 N8 C102 111.1(7) .
C116 N9 C113 111.0(7) .
C127 N10 C130 111.7(7) .
C144 N11 C141 111.1(7) .
C155 N12 C158 110.5(7) .
C169 N13 C172 110.5(8) .
C186 N14 C183 111.7(7) .
C200 N15 C197 110.9(8) .
C211 N16 C214 111.9(8) .
N1 C1 C2 104.5(11) .
N1 C1 C47 125.3(10) .
C2 C1 C47 130.3(11) .
C1 C2 C3 109.8(11) .
C4 C3 C2 107.0(11) .
C3 C4 N1 106.5(10) .
C3 C4 C5 131.5(11) .
N1 C4 C5 122.0(9) .
C15 C5 C4 110.1(9) .
C15 C5 C6 111.7(8) .
C4 C5 C6 112.2(8) .
C15 C5 C14 108.5(8) .
C4 C5 C14 107.1(8) .
C6 C5 C14 107.0(9) .
C7 C6 C11 118.1(9) .
C7 C6 C5 122.9(10) .
C11 C6 C5 118.7(9) .
C6 C7 C8 121.1(10) .
C7 C8 C9 119.4(9) .
C10 C9 C8 120.1(9) .
C10 C9 C12 121.2(10) .
C8 C9 C12 118.7(9) .
C11 C10 C9 120.1(9) .
C10 C11 C6 121.2(9) .
C13 C12 C9 177.7(11) .
C12 C13 C69 179.3(12) .
C16 C15 N2 106.6(8) .
C16 C15 C5 131.3(10) .
N2 C15 C5 122.0(9) .
C15 C16 C17 108.6(8) .
C18 C17 C16 107.2(8) .
N2 C18 C17 106.4(8) .
N2 C18 C19 123.2(8) .
C17 C18 C19 130.4(9) .
C18 C19 C29 112.5(7) .
C18 C19 C28 107.7(7) .
C29 C19 C28 109.0(8) .
C18 C19 C20 110.4(7) .
C29 C19 C20 109.8(7) .
C28 C19 C20 107.3(7) .
C25 C20 C21 117.6(8) .
C25 C20 C19 121.4(8) .
C21 C20 C19 121.0(8) .
C22 C21 C20 121.3(8) .
C21 C22 C23 119.8(8) .
C24 C23 C22 118.7(8) .
C24 C23 C26 120.5(8) .
C22 C23 C26 120.7(8) .
C25 C24 C23 120.0(8) .
C20 C25 C24 122.5(9) .
C27 C26 C23 177.0(9) .
C26 C27 C83 178.1(9) .
N3 C29 C30 106.2(9) .
N3 C29 C19 121.5(9) .
C30 C29 C19 132.0(10) .
C29 C30 C31 107.8(11) .
C32 C31 C30 108.1(10) .
C31 C32 N3 106.6(10) .
C31 C32 C33 130.6(12) .
N3 C32 C33 122.8(13) .
C43 C33 C32 111.6(9) .
C43 C33 C34 111.1(12) .
C32 C33 C34 110.0(10) .
C43 C33 C42 110.3(11) .
C32 C33 C42 108.4(11) .
C34 C33 C42 105.3(9) .
C39 C34 C35 117.1(9) .
C39 C34 C33 121.6(11) .
C35 C34 C33 121.3(12) .
C36 C35 C34 121.1(11) .
C35 C36 C37 121.3(10) .
C38 C37 C36 118.7(9) .
C38 C37 C40 120.7(11) .
C36 C37 C40 120.6(10) .
C37 C38 C39 119.8(11) .
C34 C39 C38 122.0(10) .
C41 C40 C37 177.4(11) .
C40 C41 C97 176.4(11) .
N4 C43 C44 106.3(17) .
N4 C43 C33 122.8(11) .
C44 C43 C33 130.7(19) .
C45 C44 C43 106.6(17) .
C46 C45 C44 111.7(16) .
C45 C46 N4 103.1(14) .
C45 C46 C47 133.4(16) .
N4 C46 C47 123.1(13) .
C46 C47 C1 114.3(11) .
C46 C47 C56 109.8(12) .
C1 C47 C56 108.7(11) .
C46 C47 C48 107.9(11) .
C1 C47 C48 110.9(11) .
C56 C47 C48 104.9(10) .
C53 C48 C49 118.0(13) .
C53 C48 C47 123.6(14) .
C49 C48 C47 118.4(16) .
C50 C49 C48 120.9(15) .
C51 C50 C49 121.2(13) .
C50 C51 C52 119.1(12) .
C50 C51 C54 119.1(13) .
C52 C51 C54 121.6(15) .
C53 C52 C51 117.3(14) .
C48 C53 C52 123.0(14) .
C55 C54 C51 165.0(14) .
C54 C55 C223 172.9(14) .
C58 C57 N5 106.2(8) .
C58 C57 C103 131.1(9) .
N5 C57 C103 122.2(8) .
C57 C58 C59 108.5(8) .
C60 C59 C58 106.7(8) .
C59 C60 N5 108.0(8) .
C59 C60 C61 130.5(9) .
N5 C60 C61 121.5(8) .
C71 C61 C60 111.4(7) .
C71 C61 C62 109.1(8) .
C60 C61 C62 112.1(8) .
C71 C61 C70 108.5(8) .
C60 C61 C70 108.4(8) .
C62 C61 C70 107.1(7) .
C63 C62 C67 117.6(8) .
C63 C62 C61 121.7(8) .
C67 C62 C61 120.7(9) .
C62 C63 C64 121.9(9) .
C65 C64 C63 120.3(10) .
C64 C65 C66 118.2(9) .
C64 C65 C68 121.5(10) .
C66 C65 C68 120.2(10) .
C67 C66 C65 119.7(10) .
C62 C67 C66 122.2(10) .
C69 C68 C65 178.6(11) .
C68 C69 C13 178.6(12) .
N6 C71 C72 105.6(9) .
N6 C71 C61 122.8(9) .
C72 C71 C61 131.4(10) .
C71 C72 C73 107.5(9) .
C74 C73 C72 108.9(9) .
C73 C74 N6 106.4(9) .
C73 C74 C75 131.3(10) .
N6 C74 C75 122.3(8) .
C85 C75 C74 112.3(7) .
C85 C75 C84 109.5(8) .
C74 C75 C84 107.9(8) .
C85 C75 C76 109.7(7) .
C74 C75 C76 111.2(7) .
C84 C75 C76 106.1(7) .
C77 C76 C81 118.1(8) .
C77 C76 C75 121.2(8) .
C81 C76 C75 120.6(8) .
C76 C77 C78 121.3(9) .
C79 C78 C77 119.9(8) .
C78 C79 C80 119.7(8) .
C78 C79 C82 121.0(8) .
C80 C79 C82 119.3(9) .
C79 C80 C81 119.6(9) .
C76 C81 C80 121.2(8) .
C83 C82 C79 177.4(9) .
C82 C83 C27 178.5(10) .
C86 C85 N7 106.4(8) .
C86 C85 C75 130.8(10) .
N7 C85 C75 122.7(8) .
C85 C86 C87 108.1(9) .
C88 C87 C86 108.7(9) .
C87 C88 N7 105.5(9) .
C87 C88 C89 132.5(9) .
N7 C88 C89 122.0(9) .
C99 C89 C88 111.5(7) .
C99 C89 C90 110.9(8) .
C88 C89 C90 110.8(8) .
C99 C89 C98 109.7(8) .
C88 C89 C98 107.1(8) .
C90 C89 C98 106.6(7) .
C95 C90 C91 116.6(8) .
C95 C90 C89 121.9(9) .
C91 C90 C89 121.5(9) .
C90 C91 C92 121.4(9) .
C93 C92 C91 120.8(9) .
C94 C93 C92 118.4(8) .
C94 C93 C96 120.9(9) .
C92 C93 C96 120.7(9) .
C93 C94 C95 120.4(9) .
C90 C95 C94 122.4(9) .
C97 C96 C93 176.0(10) .
C96 C97 C41 177.9(11) .
N8 C99 C100 106.5(8) .
N8 C99 C89 123.4(8) .
C100 C99 C89 130.2(9) .
C99 C100 C101 108.1(8) .
C102 C101 C100 107.3(8) .
C101 C102 N8 107.1(8) .
C101 C102 C103 129.1(9) .
N8 C102 C103 123.8(8) .
C57 C103 C102 111.8(7) .
C57 C103 C112 108.6(7) .
C102 C103 C112 108.6(7) .
C57 C103 C104 108.4(7) .
C102 C103 C104 113.4(7) .
C112 C103 C104 105.7(7) .
C105 C104 C109 118.0(8) .
C105 C104 C103 121.9(8) .
C109 C104 C103 119.8(8) .
C106 C105 C104 121.6(9) .
C105 C106 C107 120.3(9) .
C108 C107 C106 118.7(8) .
C108 C107 C110 117.0(9) .
C106 C107 C110 124.3(9) .
C109 C108 C107 120.1(8) .
C108 C109 C104 121.2(8) .
C111 C110 C107 171.5(11) .
C110 C111 C167 175.6(12) .
C114 C113 N9 105.9(8) .
C114 C113 C159 132.3(9) .
N9 C113 C159 121.6(8) .
C113 C114 C115 108.9(8) .
C116 C115 C114 106.8(9) .
N9 C116 C115 107.3(8) .
N9 C116 C117 122.7(8) .
C115 C116 C117 130.0(10) .
C127 C117 C126 110.5(8) .
C127 C117 C116 109.6(7) .
C126 C117 C116 108.9(8) .
C127 C117 C118 109.2(7) .
C126 C117 C118 107.5(7) .
C116 C117 C118 111.1(8) .
C119 C118 C123 118.0(8) .
C119 C118 C117 120.2(9) .
C123 C118 C117 121.8(8) .
C118 C119 C120 120.9(10) .
C121 C120 C119 121.2(10) .
C120 C121 C122 118.2(9) .
C120 C121 C124 118.8(9) .
C122 C121 C124 122.9(9) .
C123 C122 C121 121.0(9) .
C122 C123 C118 120.6(8) .
C125 C124 C121 177.1(11) .
C124 C125 C181 178.6(14) .
C128 C127 N10 105.9(8) .
C128 C127 C117 130.3(10) .
N10 C127 C117 123.5(8) .
C127 C128 C129 108.2(9) .
C130 C129 C128 109.6(9) .
C129 C130 N10 104.6(8) .
C129 C130 C131 131.9(9) .
N10 C130 C131 123.4(9) .
C130 C131 C141 111.4(7) .
C130 C131 C140 108.8(8) .
C141 C131 C140 108.5(7) .
C130 C131 C132 109.8(7) .
C141 C131 C132 111.6(7) .
C140 C131 C132 106.6(7) .
C137 C132 C133 116.8(8) .
C137 C132 C131 122.7(9) .
C133 C132 C131 120.4(9) .
C134 C133 C132 121.2(9) .
C135 C134 C133 120.8(9) .
C134 C135 C136 118.4(9) .
C134 C135 C138 120.4(9) .
C136 C135 C138 121.2(10) .
C137 C136 C135 120.5(9) .
C136 C137 C132 122.2(9) .
C139 C138 C135 177.3(10) .
C138 C139 C195 177.6(10) .
C142 C141 N11 105.8(8) .
C142 C141 C131 131.0(9) .
N11 C141 C131 123.1(8) .
C141 C142 C143 109.5(8) .
C144 C143 C142 107.1(8) .
C143 C144 N11 106.5(8) .
C143 C144 C145 131.3(9) .
N11 C144 C145 122.2(8) .
C155 C145 C144 111.3(7) .
C155 C145 C146 112.0(7) .
C144 C145 C146 110.3(7) .
C155 C145 C154 108.8(7) .
C144 C145 C154 108.5(7) .
C146 C145 C154 105.7(7) .
C151 C146 C147 117.2(8) .
C151 C146 C145 123.0(8) .
C147 C146 C145 119.7(8) .
C148 C147 C146 122.0(8) .
C149 C148 C147 119.5(8) .
C150 C149 C148 119.4(8) .
C150 C149 C152 121.5(9) .
C148 C149 C152 119.1(9) .
C149 C150 C151 120.3(9) .
C146 C151 C150 121.5(8) .
C153 C152 C149 175.4(10) .
C152 C153 C209 179.3(11) .
N12 C155 C156 106.8(8) .
N12 C155 C145 123.0(8) .
C156 C155 C145 130.2(9) .
C155 C156 C157 108.4(8) .
C158 C157 C156 107.5(8) .
C157 C158 N12 106.8(8) .
C157 C158 C159 131.8(9) .
N12 C158 C159 121.4(8) .
C113 C159 C158 113.3(7) .
C113 C159 C160 110.3(7) .
C158 C159 C160 110.3(8) .
C113 C159 C168 107.7(8) .
C158 C159 C168 108.0(7) .
C160 C159 C168 107.1(7) .
C161 C160 C165 118.4(8) .
C161 C160 C159 122.3(8) .
C165 C160 C159 119.2(9) .
C160 C161 C162 121.9(9) .
C161 C162 C163 119.8(9) .
C164 C163 C162 118.0(9) .
C164 C163 C166 119.0(9) .
C162 C163 C166 123.0(10) .
C163 C164 C165 121.7(9) .
C164 C165 C160 120.1(9) .
C167 C166 C163 174.4(11) .
C166 C167 C111 176.0(12) .
C170 C169 N13 105.6(9) .
C170 C169 C215 130.9(11) .
N13 C169 C215 123.5(9) .
C169 C170 C171 109.7(10) .
C172 C171 C170 107.8(9) .
C171 C172 N13 106.5(9) .
C171 C172 C173 130.9(10) .
N13 C172 C173 122.6(8) .
C183 C173 C172 110.7(7) .
C183 C173 C182 108.7(8) .
C172 C173 C182 108.0(8) .
C183 C173 C174 109.4(8) .
C172 C173 C174 112.5(8) .
C182 C173 C174 107.4(7) .
C179 C174 C175 117.1(8) .
C179 C174 C173 123.1(9) .
C175 C174 C173 119.7(9) .
C174 C175 C176 121.1(9) .
C177 C176 C175 120.9(9) .
C176 C177 C178 118.5(8) .
C176 C177 C180 120.5(9) .
C178 C177 C180 121.0(9) .
C177 C178 C179 120.0(9) .
C174 C179 C178 122.4(9) .
C181 C180 C177 178.6(11) .
C180 C181 C125 179.2(15) .
C184 C183 N14 105.9(9) .
C184 C183 C173 131.5(9) .
N14 C183 C173 122.6(8) .
C183 C184 C185 108.9(9) .
C186 C185 C184 107.6(9) .
N14 C186 C185 105.8(8) .
N14 C186 C187 123.3(8) .
C185 C186 C187 130.7(9) .
C186 C187 C197 112.2(8) .
C186 C187 C188 110.8(7) .
C197 C187 C188 110.3(7) .
C186 C187 C196 108.4(8) .
C197 C187 C196 107.6(8) .
C188 C187 C196 107.3(8) .
C193 C188 C189 116.5(8) .
C193 C188 C187 121.5(8) .
C189 C188 C187 121.7(9) .
C190 C189 C188 121.5(9) .
C191 C190 C189 120.9(9) .
C190 C191 C192 118.4(8) .
C190 C191 C194 119.2(9) .
C192 C191 C194 122.3(9) .
C193 C192 C191 120.1(9) .
C188 C193 C192 122.4(9) .
C195 C194 C191 176.5(9) .
C194 C195 C139 178.3(10) .
C198 C197 N15 105.8(9) .
C198 C197 C187 132.7(9) .
N15 C197 C187 121.3(9) .
C197 C198 C199 109.4(9) .
C200 C199 C198 107.7(9) .
N15 C200 C199 106.1(9) .
N15 C200 C201 123.4(9) .
C199 C200 C201 130.5(10) .
C211 C201 C200 110.7(7) .
C211 C201 C210 108.7(8) .
C200 C201 C210 109.0(8) .
C211 C201 C202 109.3(8) .
C200 C201 C202 111.3(8) .
C210 C201 C202 107.7(7) .
C203 C202 C207 116.8(8) .
C203 C202 C201 122.5(9) .
C207 C202 C201 120.7(9) .
C202 C203 C204 122.5(9) .
C205 C204 C203 119.8(9) .
C206 C205 C204 118.8(9) .
C206 C205 C208 121.3(9) .
C204 C205 C208 119.8(9) .
C205 C206 C207 119.6(9) .
C202 C207 C206 122.4(9) .
C209 C208 C205 177.0(10) .
C208 C209 C153 176.5(10) .
N16 C211 C212 106.1(9) .
N16 C211 C201 121.8(9) .
C212 C211 C201 132.1(10) .
C211 C212 C213 108.3(10) .
C214 C213 C212 108.1(10) .
N16 C214 C213 105.5(9) .
N16 C214 C215 123.3(9) .
C213 C214 C215 130.6(11) .
C214 C215 C169 110.9(8) .
C214 C215 C216 109.1(8) .
C169 C215 C216 112.3(8) .
C214 C215 C224 109.7(9) .
C169 C215 C224 108.4(9) .
C216 C215 C224 106.4(8) .
C221 C216 C217 115.9(9) .
C221 C216 C215 124.1(10) .
C217 C216 C215 120.0(10) .
C218 C217 C216 122.9(10) .
C217 C218 C219 120.2(10) .
C218 C219 C220 119.1(9) .
C218 C219 C222 119.2(10) .
C220 C219 C222 121.4(11) .
C221 C220 C219 119.4(10) .
C220 C221 C216 122.5(9) .
C223 C222 C219 167.6(11) .
C222 C223 C55 172.6(13) .
O1B N1B C1B 119.4(7) .
O1B N1B C5B 119.8(7) .
C1B N1B C5B 120.8(7) .
C11B N2B O2B 120.5(7) .
C11B N2B C10B 120.5(8) .
O2B N2B C10B 119.0(7) .
N1B C1B C2B 119.9(8) .
C1B C2B C3B 120.2(9) .
C4B C3B C2B 118.3(8) .
C4B C3B C6B 120.8(8) .
C2B C3B C6B 120.9(8) .
C5B C4B C3B 119.2(8) .
N1B C5B C4B 121.6(8) .
C7B C6B C3B 179.7(11) .
C6B C7B C8B 173.3(10) .
C9B C8B C12B 119.1(8) .
C9B C8B C7B 119.1(8) .
C12B C8B C7B 121.8(9) .
C8B C9B C10B 120.1(9) .
N2B C10B C9B 120.3(9) .
N2B C11B C12B 121.4(8) .
C8B C12B C11B 118.5(8) .
C1C N1C C5C 122.2(7) .
C1C N1C O1C 117.9(7) .
C5C N1C O1C 119.9(7) .
O2C N2C C10C 119.8(8) .
O2C N2C C11C 118.9(8) .
C10C N2C C11C 121.3(8) .
N1C C1C C2C 119.7(8) .
C1C C2C C3C 120.5(9) .
C4C C3C C2C 118.2(8) .
C4C C3C C6C 121.1(9) .
C2C C3C C6C 120.7(9) .
C3C C4C C5C 120.5(9) .
N1C C5C C4C 118.8(9) .
C7C C6C C3C 174.7(10) .
C6C C7C C8C 178.4(10) .
C9C C8C C12C 118.5(8) .
C9C C8C C7C 121.6(9) .
C12C C8C C7C 119.9(8) .
C8C C9C C10C 120.9(9) .
N2C C10C C9C 119.8(9) .
N2C C11C C12C 120.4(8) .
C8C C12C C11C 119.2(8) .
N1M C1M C2M 169(2) .
N1M' C1M' C2M' 167(3) .
N1N C1N C2N 176.8(14) .
N1P C1P C2P 161.2(15) .
N1Q C1Q C2Q 171.3(16) .
N1R C1R C2R 173(3) .
N1S C1S C2S 173.3(13) .
N1T C1T C2T 177.7(14) .
N1U C1U C2U 177(4) .
N1U' C1U' C2U' 165(3) .
N1V C1V C2V 178.3(16) .
N1W C1W C2W 176.9(11) .
N1X C1X C2X 170(2) .
N1X' C1X' C2X' 168(2) .
N1Y C1Y C2Y 178.9(11) .
N1H C1H C2H 159.2(17) .
N1H' C1H' C2H' 167(3) .
N1J C1J C2J 177.4(12) .
Cl2F C1F Cl3F 111.5(6) .
Cl2F C1F Cl1F 110.6(6) .
Cl3F C1F Cl1F 108.6(5) .
Cl2Z C1Z Cl3Z 112.3(9) .
Cl2Z C1Z Cl1Z 110.1(9) .
Cl3Z C1Z Cl1Z 108.4(8) .
Cl3D C1D Cl2D 109.7(10) .
Cl3D C1D Cl1D 105.3(9) .
Cl2D C1D Cl1D 109.8(10) .
N1D' C1D' C2D' 163(3) .
N1G C1G C2G 160(2) .
C1G' N1G' N1G' 166(3) 3_655
N1G' C1G' C2G' 160.5(17) .
Cl2E C1E Cl3E 114.9(19) .
Cl2E C1E Cl1E 114.1(18) .
Cl3E C1E Cl1E 112.6(17) .
N1O C1O C2O 171(3) .
N1O' C1O' C2O' 171(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.375(13) .
N1 C4 1.377(13) .
N2 C18 1.376(11) .
N2 C15 1.381(11) .
N3 C32 1.375(13) .
N3 C29 1.376(12) .
N4 C43 1.364(17) .
N4 C46 1.406(15) .
N5 C60 1.368(11) .
N5 C57 1.368(10) .
N6 C71 1.371(11) .
N6 C74 1.378(11) .
N7 C85 1.377(11) .
N7 C88 1.386(11) .
N8 C99 1.361(11) .
N8 C102 1.369(11) .
N9 C116 1.362(11) .
N9 C113 1.391(11) .
N10 C127 1.372(11) .
N10 C130 1.388(11) .
N11 C144 1.367(10) .
N11 C141 1.372(11) .
N12 C155 1.365(10) .
N12 C158 1.380(10) .
N13 C169 1.371(12) .
N13 C172 1.374(11) .
N14 C186 1.368(11) .
N14 C183 1.371(11) .
N15 C200 1.375(11) .
N15 C197 1.378(11) .
N16 C211 1.363(11) .
N16 C214 1.369(12) .
C1 C2 1.383(16) .
C1 C47 1.479(16) .
C2 C3 1.412(17) .
C3 C4 1.376(14) .
C4 C5 1.523(15) .
C5 C15 1.495(14) .
C5 C6 1.533(14) .
C5 C14 1.547(14) .
C6 C7 1.376(13) .
C6 C11 1.408(13) .
C7 C8 1.385(14) .
C8 C9 1.397(13) .
C9 C10 1.370(13) .
C9 C12 1.445(9) .
C10 C11 1.367(13) .
C12 C13 1.200(16) .
C13 C69 1.384(18) .
C15 C16 1.359(13) .
C16 C17 1.429(13) .
C17 C18 1.384(12) .
C18 C19 1.490(13) .
C19 C29 1.506(13) .
C19 C28 1.543(12) .
C19 C20 1.575(12) .
C20 C25 1.373(12) .
C20 C21 1.398(12) .
C21 C22 1.397(12) .
C22 C23 1.400(12) .
C23 C24 1.396(12) .
C23 C26 1.432(14) .
C24 C25 1.383(12) .
C26 C27 1.198(14) .
C27 C83 1.395(17) .
C29 C30 1.384(14) .
C30 C31 1.424(15) .
C31 C32 1.372(17) .
C32 C33 1.507(16) .
C33 C43 1.499(19) .
C33 C34 1.542(15) .
C33 C42 1.579(16) .
C34 C39 1.392(15) .
C34 C35 1.403(15) .
C35 C36 1.375(14) .
C36 C37 1.392(14) .
C37 C38 1.388(14) .
C37 C40 1.428(16) .
C38 C39 1.395(14) .
C40 C41 1.231(16) .
C41 C97 1.374(18) .
C43 C44 1.404(18) .
C44 C45 1.39(2) .
C45 C46 1.38(2) .
C46 C47 1.446(17) .
C47 C56 1.562(15) .
C47 C48 1.581(18) .
C48 C53 1.360(19) .
C48 C49 1.396(18) .
C49 C50 1.376(16) .
C50 C51 1.374(17) .
C51 C52 1.428(17) .
C51 C54 1.448(18) .
C52 C53 1.407(18) .
C54 C55 1.175(16) .
C55 C223 1.390(19) .
C57 C58 1.361(11) .
C57 C103 1.509(12) .
C58 C59 1.431(12) .
C59 C60 1.348(12) .
C60 C61 1.524(13) .
C61 C71 1.507(13) .
C61 C62 1.535(13) .
C61 C70 1.549(12) .
C62 C63 1.374(12) .
C62 C67 1.383(13) .
C63 C64 1.395(13) .
C64 C65 1.395(13) .
C65 C66 1.401(14) .
C65 C68 1.415(16) .
C66 C67 1.394(13) .
C68 C69 1.211(16) .
C71 C72 1.399(13) .
C72 C73 1.412(13) .
C73 C74 1.359(12) .
C74 C75 1.509(13) .
C75 C85 1.502(13) .
C75 C84 1.536(12) .
C75 C76 1.558(12) .
C76 C77 1.390(12) .
C76 C81 1.398(12) .
C77 C78 1.404(12) .
C78 C79 1.390(12) .
C79 C80 1.395(12) .
C79 C82 1.438(15) .
C80 C81 1.406(12) .
C82 C83 1.216(14) .
C85 C86 1.362(13) .
C86 C87 1.420(14) .
C87 C88 1.370(13) .
C88 C89 1.516(13) .
C89 C99 1.491(13) .
C89 C90 1.551(12) .
C89 C98 1.560(12) .
C90 C95 1.369(12) .
C90 C91 1.382(12) .
C91 C92 1.386(12) .
C92 C93 1.372(12) .
C93 C94 1.363(12) .
C93 C96 1.439(15) .
C94 C95 1.385(13) .
C96 C97 1.195(14) .
C99 C100 1.368(13) .
C100 C101 1.422(13) .
C101 C102 1.362(12) .
C102 C103 1.514(13) .
C103 C112 1.531(12) .
C103 C104 1.563(12) .
C104 C105 1.384(12) .
C104 C109 1.388(12) .
C105 C106 1.374(12) .
C106 C107 1.393(13) .
C107 C108 1.393(13) .
C107 C110 1.433(16) .
C108 C109 1.386(12) .
C110 C111 1.225(15) .
C111 C167 1.383(18) .
C113 C114 1.370(12) .
C113 C159 1.490(13) .
C114 C115 1.425(13) .
C115 C116 1.386(12) .
C116 C117 1.528(13) .
C117 C127 1.507(13) .
C117 C126 1.513(12) .
C117 C118 1.542(12) .
C118 C119 1.377(13) .
C118 C123 1.405(12) .
C119 C120 1.386(14) .
C120 C121 1.380(14) .
C121 C122 1.384(13) .
C121 C124 1.452(16) .
C122 C123 1.380(12) .
C124 C125 1.184(15) .
C125 C181 1.379(19) .
C127 C128 1.366(12) .
C128 C129 1.396(13) .
C129 C130 1.368(13) .
C130 C131 1.494(13) .
C131 C141 1.530(13) .
C131 C140 1.538(12) .
C131 C132 1.540(12) .
C132 C137 1.385(12) .
C132 C133 1.398(13) .
C133 C134 1.383(12) .
C134 C135 1.377(13) .
C135 C136 1.389(13) .
C135 C138 1.442(15) .
C136 C137 1.369(12) .
C138 C139 1.211(14) .
C139 C195 1.362(17) .
C141 C142 1.345(12) .
C142 C143 1.408(13) .
C143 C144 1.364(12) .
C144 C145 1.528(12) .
C145 C155 1.517(12) .
C145 C146 1.531(12) .
C145 C154 1.536(12) .
C146 C151 1.384(12) .
C146 C147 1.389(12) .
C147 C148 1.388(12) .
C148 C149 1.383(12) .
C149 C150 1.377(12) .
C149 C152 1.432(15) .
C150 C151 1.386(12) .
C152 C153 1.231(15) .
C153 C209 1.374(17) .
C155 C156 1.366(12) .
C156 C157 1.410(13) .
C157 C158 1.369(12) .
C158 C159 1.511(13) .
C159 C160 1.547(13) .
C159 C168 1.560(12) .
C160 C161 1.373(12) .
C160 C165 1.397(12) .
C161 C162 1.398(12) .
C162 C163 1.402(12) .
C163 C164 1.389(13) .
C163 C166 1.416(15) .
C164 C165 1.390(13) .
C166 C167 1.207(16) .
C169 C170 1.357(14) .
C169 C215 1.524(14) .
C170 C171 1.383(14) .
C171 C172 1.361(13) .
C172 C173 1.522(13) .
C173 C183 1.512(13) .
C173 C182 1.526(12) .
C173 C174 1.530(12) .
C174 C179 1.385(12) .
C174 C175 1.396(13) .
C175 C176 1.398(13) .
C176 C177 1.386(13) .
C177 C178 1.390(13) .
C177 C180 1.408(16) .
C178 C179 1.393(13) .
C180 C181 1.224(16) .
C183 C184 1.370(13) .
C184 C185 1.402(14) .
C185 C186 1.389(13) .
C186 C187 1.499(13) .
C187 C197 1.518(13) .
C187 C188 1.522(13) .
C187 C196 1.558(13) .
C188 C193 1.383(12) .
C188 C189 1.408(12) .
C189 C190 1.386(12) .
C190 C191 1.378(12) .
C191 C192 1.403(12) .
C191 C194 1.430(15) .
C192 C193 1.386(12) .
C194 C195 1.217(14) .
C197 C198 1.361(13) .
C198 C199 1.396(14) .
C199 C200 1.377(13) .
C200 C201 1.518(13) .
C201 C211 1.498(14) .
C201 C210 1.543(13) .
C201 C202 1.544(13) .
C202 C203 1.373(12) .
C202 C207 1.385(13) .
C203 C204 1.400(13) .
C204 C205 1.394(12) .
C205 C206 1.384(12) .
C205 C208 1.431(15) .
C206 C207 1.406(13) .
C208 C209 1.189(15) .
C211 C212 1.365(13) .
C212 C213 1.406(14) .
C213 C214 1.377(13) .
C214 C215 1.506(14) .
C215 C216 1.531(14) .
C215 C224 1.545(14) .
C216 C221 1.385(13) .
C216 C217 1.402(14) .
C217 C218 1.349(13) .
C218 C219 1.387(13) .
C219 C220 1.391(13) .
C219 C222 1.445(16) .
C220 C221 1.380(13) .
C222 C223 1.248(16) .
N1B O1B 1.328(8) .
N1B C1B 1.335(11) .
N1B C5B 1.344(11) .
N2B C11B 1.324(10) .
N2B O2B 1.326(8) .
N2B C10B 1.342(11) .
C1B C2B 1.370(12) .
C2B C3B 1.393(12) .
C3B C4B 1.384(12) .
C3B C6B 1.430(15) .
C4B C5B 1.356(11) .
C6B C7B 1.184(13) .
C7B C8B 1.428(15) .
C8B C9B 1.371(12) .
C8B C12B 1.378(11) .
C9B C10B 1.372(13) .
C11B C12B 1.390(12) .
N1C C1C 1.329(11) .
N1C C5C 1.333(11) .
N1C O1C 1.343(8) .
N2C O2C 1.328(9) .
N2C C10C 1.332(11) .
N2C C11C 1.334(11) .
C1C C2C 1.357(12) .
C2C C3C 1.378(12) .
C3C C4C 1.362(12) .
C3C C6C 1.426(15) .
C4C C5C 1.383(12) .
C6C C7C 1.189(14) .
C7C C8C 1.424(15) .
C8C C9C 1.364(12) .
C8C C12C 1.379(12) .
C9C C10C 1.368(12) .
C11C C12C 1.383(12) .
N1M C1M 1.130(5) .
C1M C2M 1.482(5) .
N1M' C1M' 1.131(5) .
C1M' C2M' 1.483(5) .
N1N C1N 1.131(5) .
C1N C2N 1.483(5) .
N1P C1P 1.133(5) .
C1P C2P 1.482(5) .
N1Q C1Q 1.123(3) .
C1Q C2Q 1.494(4) .
N1R C1R 1.132(5) .
C1R C2R 1.480(5) .
N1S C1S 1.126(5) .
C1S C2S 1.480(5) .
N1T C1T 1.127(5) .
C1T C2T 1.479(5) .
N1U C1U 1.129(5) .
C1U C2U 1.478(5) .
N1U' C1U' 1.132(5) .
C1U' C2U' 1.483(5) .
N1V C1V 1.130(5) .
C1V C2V 1.479(5) .
N1W C1W 1.128(4) .
C1W C2W 1.479(5) .
N1X C1X 1.135(5) .
C1X C2X 1.479(5) .
N1X' C1X' 1.128(5) .
C1X' C2X' 1.483(5) .
N1Y C1Y 1.128(4) .
C1Y C2Y 1.477(5) .
N1H C1H 1.136(5) .
C1H C2H 1.492(5) .
N1H' C1H' 1.131(5) .
C1H' C2H' 1.484(5) .
N1J C1J 1.125(5) .
C1J C2J 1.480(5) .
C1F Cl2F 1.756(9) .
C1F Cl3F 1.772(8) .
C1F Cl1F 1.791(9) .
C1Z Cl2Z 1.757(10) .
C1Z Cl3Z 1.773(10) .
C1Z Cl1Z 1.792(10) .
C1D Cl3D 1.783(10) .
C1D Cl2D 1.786(10) .
C1D Cl1D 1.789(10) .
N1D' C1D' 1.12(3) .
C1D' C2D' 1.43(3) .
N1G C1G 1.137(5) .
C1G C2G 1.488(5) .
N1G' C1G' 1.136(5) .
N1G' N1G' 1.41(3) 3_655
C1G' C2G' 1.481(5) .
C1E Cl2E 1.63(3) .
C1E Cl3E 1.73(3) .
C1E Cl1E 1.75(3) .
N1O C1O 1.131(5) .
C1O C2O 1.480(5) .
N1O' C1O' 1.07(3) .
C1O' C2O' 1.39(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C4 N1 C1 C2 0.2(14) .
C4 N1 C1 C47 179.8(12) .
N1 C1 C2 C3 -0.5(15) .
C47 C1 C2 C3 179.9(14) .
C1 C2 C3 C4 0.6(16) .
C2 C3 C4 N1 -0.5(14) .
C2 C3 C4 C5 178.5(12) .
C1 N1 C4 C3 0.2(14) .
C1 N1 C4 C5 -178.9(10) .
C3 C4 C5 C15 -108.1(14) .
N1 C4 C5 C15 70.7(12) .
C3 C4 C5 C6 126.8(13) .
N1 C4 C5 C6 -54.4(13) .
C3 C4 C5 C14 9.7(16) .
N1 C4 C5 C14 -171.5(9) .
C15 C5 C6 C7 -144.6(10) .
C4 C5 C6 C7 -20.4(14) .
C14 C5 C6 C7 96.8(11) .
C15 C5 C6 C11 40.6(12) .
C4 C5 C6 C11 164.8(9) .
C14 C5 C6 C11 -77.9(11) .
C11 C6 C7 C8 -2.4(15) .
C5 C6 C7 C8 -177.2(9) .
C6 C7 C8 C9 1.7(15) .
C7 C8 C9 C10 0.6(14) .
C7 C8 C9 C12 -179.0(9) .
C8 C9 C10 C11 -2.0(14) .
C12 C9 C10 C11 177.5(9) .
C9 C10 C11 C6 1.3(14) .
C7 C6 C11 C10 0.9(14) .
C5 C6 C11 C10 175.9(9) .
C18 N2 C15 C16 1.4(10) .
C18 N2 C15 C5 -175.7(8) .
C4 C5 C15 C16 100.8(12) .
C6 C5 C15 C16 -133.8(11) .
C14 C5 C15 C16 -16.1(14) .
C4 C5 C15 N2 -82.9(10) .
C6 C5 C15 N2 42.5(12) .
C14 C5 C15 N2 160.2(8) .
N2 C15 C16 C17 -0.2(10) .
C5 C15 C16 C17 176.6(9) .
C15 C16 C17 C18 -1.0(10) .
C15 N2 C18 C17 -2.0(9) .
C15 N2 C18 C19 176.7(8) .
C16 C17 C18 N2 1.8(9) .
C16 C17 C18 C19 -176.8(9) .
N2 C18 C19 C29 73.0(11) .
C17 C18 C19 C29 -108.6(11) .
N2 C18 C19 C28 -166.8(8) .
C17 C18 C19 C28 11.5(12) .
N2 C18 C19 C20 -50.0(11) .
C17 C18 C19 C20 128.4(10) .
C18 C19 C20 C25 143.5(8) .
C29 C19 C20 C25 18.9(12) .
C28 C19 C20 C25 -99.5(9) .
C18 C19 C20 C21 -37.1(11) .
C29 C19 C20 C21 -161.7(8) .
C28 C19 C20 C21 79.9(10) .
C25 C20 C21 C22 -1.1(12) .
C19 C20 C21 C22 179.5(8) .
C20 C21 C22 C23 -0.5(12) .
C21 C22 C23 C24 2.3(12) .
C21 C22 C23 C26 -175.8(8) .
C22 C23 C24 C25 -2.5(12) .
C26 C23 C24 C25 175.6(8) .
C21 C20 C25 C24 0.9(13) .
C19 C20 C25 C24 -179.7(8) .
C23 C24 C25 C20 0.9(13) .
C32 N3 C29 C30 0.1(10) .
C32 N3 C29 C19 -174.7(8) .
C18 C19 C29 N3 -60.5(11) .
C28 C19 C29 N3 -179.8(7) .
C20 C19 C29 N3 62.9(11) .
C18 C19 C29 C30 126.2(11) .
C28 C19 C29 C30 6.8(13) .
C20 C19 C29 C30 -110.5(11) .
N3 C29 C30 C31 0.2(10) .
C19 C29 C30 C31 174.3(9) .
C29 C30 C31 C32 -0.5(12) .
C30 C31 C32 N3 0.5(12) .
C30 C31 C32 C33 -178.4(11) .
C29 N3 C32 C31 -0.4(11) .
C29 N3 C32 C33 178.6(9) .
C31 C32 C33 C43 -113.4(15) .
N3 C32 C33 C43 67.8(13) .
C31 C32 C33 C34 122.8(13) .
N3 C32 C33 C34 -56.0(15) .
C31 C32 C33 C42 8.2(17) .
N3 C32 C33 C42 -170.6(9) .
C43 C33 C34 C39 32.4(14) .
C32 C33 C34 C39 156.5(11) .
C42 C33 C34 C39 -87.0(14) .
C43 C33 C34 C35 -149.2(11) .
C32 C33 C34 C35 -25.2(15) .
C42 C33 C34 C35 91.4(12) .
C39 C34 C35 C36 -2.5(15) .
C33 C34 C35 C36 179.1(10) .
C34 C35 C36 C37 0.4(16) .
C35 C36 C37 C38 1.6(15) .
C35 C36 C37 C40 -177.5(9) .
C36 C37 C38 C39 -1.4(15) .
C40 C37 C38 C39 177.6(9) .
C35 C34 C39 C38 2.7(16) .
C33 C34 C39 C38 -179.0(10) .
C37 C38 C39 C34 -0.7(16) .
C46 N4 C43 C44 1.2(13) .
C46 N4 C43 C33 -174.9(9) .
C32 C33 C43 N4 -75.2(13) .
C34 C33 C43 N4 48.0(14) .
C42 C33 C43 N4 164.3(10) .
C32 C33 C43 C44 109.7(14) .
C34 C33 C43 C44 -127.1(13) .
C42 C33 C43 C44 -10.8(16) .
N4 C43 C44 C45 -0.2(15) .
C33 C43 C44 C45 175.4(12) .
C43 C44 C45 C46 -0.8(18) .
C44 C45 C46 N4 1.5(16) .
C44 C45 C46 C47 -170.8(13) .
C43 N4 C46 C45 -1.7(13) .
C43 N4 C46 C47 171.7(10) .
C45 C46 C47 C1 -123.8(15) .
N4 C46 C47 C1 65.2(14) .
C45 C46 C47 C56 -1.3(19) .
N4 C46 C47 C56 -172.4(10) .
C45 C46 C47 C48 112.5(16) .
N4 C46 C47 C48 -58.6(14) .
N1 C1 C47 C46 -61.4(17) .
C2 C1 C47 C46 118.1(16) .
N1 C1 C47 C56 175.6(13) .
C2 C1 C47 C56 -5(2) .
N1 C1 C47 C48 60.7(17) .
C2 C1 C47 C48 -119.7(15) .
C46 C47 C48 C53 146.0(13) .
C1 C47 C48 C53 20.2(17) .
C56 C47 C48 C53 -97.0(15) .
C46 C47 C48 C49 -34.8(14) .
C1 C47 C48 C49 -160.6(11) .
C56 C47 C48 C49 82.2(15) .
C53 C48 C49 C50 -6.0(18) .
C47 C48 C49 C50 174.7(10) .
C48 C49 C50 C51 0.9(18) .
C49 C50 C51 C52 4.2(17) .
C49 C50 C51 C54 -170.2(10) .
C50 C51 C52 C53 -4.0(15) .
C54 C51 C52 C53 170.3(10) .
C49 C48 C53 C52 6.2(19) .
C47 C48 C53 C52 -174.6(9) .
C51 C52 C53 C48 -1.3(17) .
C50 C51 C54 C55 39(5) .
C52 C51 C54 C55 -136(5) .
C60 N5 C57 C58 -1.0(9) .
C60 N5 C57 C103 171.6(7) .
N5 C57 C58 C59 0.6(9) .
C103 C57 C58 C59 -171.2(8) .
C57 C58 C59 C60 0.1(10) .
C58 C59 C60 N5 -0.7(9) .
C58 C59 C60 C61 177.5(8) .
C57 N5 C60 C59 1.1(9) .
C57 N5 C60 C61 -177.3(7) .
C59 C60 C61 C71 114.8(10) .
N5 C60 C61 C71 -67.1(10) .
C59 C60 C61 C62 -122.5(10) .
N5 C60 C61 C62 55.5(11) .
C59 C60 C61 C70 -4.5(13) .
N5 C60 C61 C70 173.6(8) .
C71 C61 C62 C63 146.0(8) .
C60 C61 C62 C63 22.0(11) .
C70 C61 C62 C63 -96.8(9) .
C71 C61 C62 C67 -37.1(11) .
C60 C61 C62 C67 -161.1(8) .
C70 C61 C62 C67 80.1(10) .
C67 C62 C63 C64 3.1(13) .
C61 C62 C63 C64 -179.9(8) .
C62 C63 C64 C65 -0.8(13) .
C63 C64 C65 C66 -0.7(13) .
C63 C64 C65 C68 177.8(9) .
C64 C65 C66 C67 0.0(13) .
C68 C65 C66 C67 -178.6(8) .
C63 C62 C67 C66 -3.9(13) .
C61 C62 C67 C66 179.0(8) .
C65 C66 C67 C62 2.4(13) .
C74 N6 C71 C72 -1.4(10) .
C74 N6 C71 C61 174.2(8) .
C60 C61 C71 N6 80.6(10) .
C62 C61 C71 N6 -43.8(11) .
C70 C61 C71 N6 -160.2(8) .
C60 C61 C71 C72 -105.1(11) .
C62 C61 C71 C72 130.5(10) .
C70 C61 C71 C72 14.1(13) .
N6 C71 C72 C73 0.4(10) .
C61 C71 C72 C73 -174.6(9) .
C71 C72 C73 C74 0.6(11) .
C72 C73 C74 N6 -1.4(10) .
C72 C73 C74 C75 179.7(9) .
C71 N6 C74 C73 1.8(10) .
C71 N6 C74 C75 -179.2(8) .
C73 C74 C75 C85 110.3(11) .
N6 C74 C75 C85 -68.5(10) .
C73 C74 C75 C84 -10.5(13) .
N6 C74 C75 C84 170.8(8) .
C73 C74 C75 C76 -126.4(10) .
N6 C74 C75 C76 54.9(11) .
C85 C75 C76 C77 154.4(8) .
C74 C75 C76 C77 29.6(11) .
C84 C75 C76 C77 -87.5(10) .
C85 C75 C76 C81 -29.7(11) .
C74 C75 C76 C81 -154.5(8) .
C84 C75 C76 C81 88.4(10) .
C81 C76 C77 C78 3.1(13) .
C75 C76 C77 C78 179.1(8) .
C76 C77 C78 C79 0.4(13) .
C77 C78 C79 C80 -3.4(12) .
C77 C78 C79 C82 175.8(8) .
C78 C79 C80 C81 2.7(12) .
C82 C79 C80 C81 -176.5(8) .
C77 C76 C81 C80 -3.8(13) .
C75 C76 C81 C80 -179.8(8) .
C79 C80 C81 C76 0.9(13) .
C88 N7 C85 C86 -2.1(9) .
C88 N7 C85 C75 176.5(7) .
C74 C75 C85 C86 -116.2(10) .
C84 C75 C85 C86 3.6(13) .
C76 C75 C85 C86 119.7(10) .
C74 C75 C85 N7 65.5(10) .
C84 C75 C85 N7 -174.6(7) .
C76 C75 C85 N7 -58.6(11) .
N7 C85 C86 C87 2.1(10) .
C75 C85 C86 C87 -176.4(9) .
C85 C86 C87 C88 -1.4(11) .
C86 C87 C88 N7 0.1(10) .
C86 C87 C88 C89 178.2(9) .
C85 N7 C88 C87 1.3(9) .
C85 N7 C88 C89 -177.1(7) .
C87 C88 C89 C99 110.3(11) .
N7 C88 C89 C99 -71.9(10) .
C87 C88 C89 C90 -125.7(10) .
N7 C88 C89 C90 52.1(11) .
C87 C88 C89 C98 -9.9(13) .
N7 C88 C89 C98 168.0(7) .
C99 C89 C90 C95 -37.3(11) .
C88 C89 C90 C95 -161.7(8) .
C98 C89 C90 C95 82.1(10) .
C99 C89 C90 C91 144.5(8) .
C88 C89 C90 C91 20.1(11) .
C98 C89 C90 C91 -96.1(10) .
C95 C90 C91 C92 1.6(12) .
C89 C90 C91 C92 179.9(8) .
C90 C91 C92 C93 -0.7(13) .
C91 C92 C93 C94 -1.4(13) .
C91 C92 C93 C96 178.7(8) .
C92 C93 C94 C95 2.4(13) .
C96 C93 C94 C95 -177.6(8) .
C91 C90 C95 C94 -0.6(13) .
C89 C90 C95 C94 -178.9(8) .
C93 C94 C95 C90 -1.5(14) .
C102 N8 C99 C100 -0.6(10) .
C102 N8 C99 C89 -180.0(8) .
C88 C89 C99 N8 80.7(10) .
C90 C89 C99 N8 -43.3(12) .
C98 C89 C99 N8 -160.8(8) .
C88 C89 C99 C100 -98.5(12) .
C90 C89 C99 C100 137.5(10) .
C98 C89 C99 C100 20.1(14) .
N8 C99 C100 C101 0.0(11) .
C89 C99 C100 C101 179.3(9) .
C99 C100 C101 C102 0.6(11) .
C100 C101 C102 N8 -1.0(10) .
C100 C101 C102 C103 -179.9(9) .
C99 N8 C102 C101 1.0(10) .
C99 N8 C102 C103 -180.0(8) .
C58 C57 C103 C102 -127.6(9) .
N5 C57 C103 C102 61.7(10) .
C58 C57 C103 C112 -7.8(12) .
N5 C57 C103 C112 -178.4(7) .
C58 C57 C103 C104 106.6(10) .
N5 C57 C103 C104 -64.0(10) .
C101 C102 C103 C57 105.8(10) .
N8 C102 C103 C57 -72.9(10) .
C101 C102 C103 C112 -14.0(12) .
N8 C102 C103 C112 167.3(8) .
C101 C102 C103 C104 -131.2(9) .
N8 C102 C103 C104 50.1(11) .
C57 C103 C104 C105 161.5(8) .
C102 C103 C104 C105 36.6(11) .
C112 C103 C104 C105 -82.3(10) .
C57 C103 C104 C109 -24.3(10) .
C102 C103 C104 C109 -149.2(8) .
C112 C103 C104 C109 91.9(9) .
C109 C104 C105 C106 0.5(13) .
C103 C104 C105 C106 174.8(8) .
C104 C105 C106 C107 0.4(14) .
C105 C106 C107 C108 -0.5(14) .
C105 C106 C107 C110 -177.9(9) .
C106 C107 C108 C109 -0.3(13) .
C110 C107 C108 C109 177.3(8) .
C107 C108 C109 C104 1.2(13) .
C105 C104 C109 C108 -1.3(12) .
C103 C104 C109 C108 -175.8(8) .
C116 N9 C113 C114 -1.4(9) .
C116 N9 C113 C159 173.7(7) .
N9 C113 C114 C115 0.5(9) .
C159 C113 C114 C115 -173.8(9) .
C113 C114 C115 C116 0.6(10) .
C113 N9 C116 C115 1.8(9) .
C113 N9 C116 C117 -179.0(7) .
C114 C115 C116 N9 -1.4(10) .
C114 C115 C116 C117 179.4(8) .
N9 C116 C117 C127 -76.1(10) .
C115 C116 C117 C127 102.9(11) .
N9 C116 C117 C126 162.9(8) .
C115 C116 C117 C126 -18.1(13) .
N9 C116 C117 C118 44.6(11) .
C115 C116 C117 C118 -136.3(9) .
C127 C117 C118 C119 -29.2(11) .
C126 C117 C118 C119 90.7(10) .
C116 C117 C118 C119 -150.2(9) .
C127 C117 C118 C123 153.6(8) .
C126 C117 C118 C123 -86.4(10) .
C116 C117 C118 C123 32.7(11) .
C123 C118 C119 C120 -3.0(14) .
C117 C118 C119 C120 179.7(9) .
C118 C119 C120 C121 2.3(17) .
C119 C120 C121 C122 -0.5(16) .
C119 C120 C121 C124 178.9(10) .
C120 C121 C122 C123 -0.5(15) .
C124 C121 C122 C123 -179.9(9) .
C121 C122 C123 C118 -0.2(14) .
C119 C118 C123 C122 2.0(13) .
C117 C118 C123 C122 179.2(8) .
C130 N10 C127 C128 -0.7(9) .
C130 N10 C127 C117 173.9(7) .
C126 C117 C127 C128 4.3(13) .
C116 C117 C127 C128 -115.7(10) .
C118 C117 C127 C128 122.4(10) .
C126 C117 C127 N10 -168.9(7) .
C116 C117 C127 N10 71.1(10) .
C118 C117 C127 N10 -50.8(10) .
N10 C127 C128 C129 0.6(10) .
C117 C127 C128 C129 -173.5(8) .
C127 C128 C129 C130 -0.4(11) .
C128 C129 C130 N10 0.0(10) .
C128 C129 C130 C131 174.4(9) .
C127 N10 C130 C129 0.5(9) .
C127 N10 C130 C131 -174.6(8) .
C129 C130 C131 C141 125.9(10) .
N10 C130 C131 C141 -60.5(10) .
C129 C130 C131 C140 6.4(13) .
N10 C130 C131 C140 180.0(8) .
C129 C130 C131 C132 -109.9(11) .
N10 C130 C131 C132 63.7(10) .
C130 C131 C132 C137 -153.5(8) .
C141 C131 C132 C137 -29.5(11) .
C140 C131 C132 C137 88.9(10) .
C130 C131 C132 C133 30.7(11) .
C141 C131 C132 C133 154.7(8) .
C140 C131 C132 C133 -86.9(10) .
C137 C132 C133 C134 2.0(12) .
C131 C132 C133 C134 178.0(8) .
C132 C133 C134 C135 0.8(13) .
C133 C134 C135 C136 -3.4(13) .
C133 C134 C135 C138 175.5(8) .
C134 C135 C136 C137 3.1(13) .
C138 C135 C136 C137 -175.8(8) .
C135 C136 C137 C132 -0.3(13) .
C133 C132 C137 C136 -2.2(12) .
C131 C132 C137 C136 -178.2(8) .
C144 N11 C141 C142 -0.6(10) .
C144 N11 C141 C131 175.6(8) .
C130 C131 C141 C142 -114.1(11) .
C140 C131 C141 C142 5.6(13) .
C132 C131 C141 C142 122.8(10) .
C130 C131 C141 N11 70.8(10) .
C140 C131 C141 N11 -169.5(8) .
C132 C131 C141 N11 -52.3(11) .
N11 C141 C142 C143 0.4(10) .
C131 C141 C142 C143 -175.4(9) .
C141 C142 C143 C144 -0.1(11) .
C142 C143 C144 N11 -0.3(10) .
C142 C143 C144 C145 179.0(9) .
C141 N11 C144 C143 0.6(10) .
C141 N11 C144 C145 -178.8(8) .
C143 C144 C145 C155 102.7(11) .
N11 C144 C145 C155 -78.0(10) .
C143 C144 C145 C146 -132.3(10) .
N11 C144 C145 C146 47.0(11) .
C143 C144 C145 C154 -16.9(13) .
N11 C144 C145 C154 162.4(8) .
C155 C145 C146 C151 -27.4(11) .
C144 C145 C146 C151 -151.9(8) .
C154 C145 C146 C151 90.9(10) .
C155 C145 C146 C147 157.1(8) .
C144 C145 C146 C147 32.6(10) .
C154 C145 C146 C147 -84.6(9) .
C151 C146 C147 C148 2.1(13) .
C145 C146 C147 C148 177.9(8) .
C146 C147 C148 C149 -1.1(13) .
C147 C148 C149 C150 -0.4(13) .
C147 C148 C149 C152 -179.5(8) .
C148 C149 C150 C151 0.7(13) .
C152 C149 C150 C151 179.8(8) .
C147 C146 C151 C150 -1.8(12) .
C145 C146 C151 C150 -177.4(8) .
C149 C150 C151 C146 0.4(13) .
C158 N12 C155 C156 -1.1(9) .
C158 N12 C155 C145 -179.0(7) .
C144 C145 C155 N12 71.9(10) .
C146 C145 C155 N12 -52.1(10) .
C154 C145 C155 N12 -168.5(8) .
C144 C145 C155 C156 -105.4(10) .
C146 C145 C155 C156 130.6(9) .
C154 C145 C155 C156 14.1(12) .
N12 C155 C156 C157 -0.1(10) .
C145 C155 C156 C157 177.6(8) .
C155 C156 C157 C158 1.3(10) .
C156 C157 C158 N12 -1.9(10) .
C156 C157 C158 C159 177.0(9) .
C155 N12 C158 C157 1.9(9) .
C155 N12 C158 C159 -177.1(8) .
C114 C113 C159 C158 -115.7(10) .
N9 C113 C159 C158 70.7(10) .
C114 C113 C159 C160 120.1(10) .
N9 C113 C159 C160 -53.5(10) .
C114 C113 C159 C168 3.6(13) .
N9 C113 C159 C168 -170.0(7) .
C157 C158 C159 C113 114.7(11) .
N12 C158 C159 C113 -66.5(10) .
C157 C158 C159 C160 -121.2(10) .
N12 C158 C159 C160 57.6(10) .
C157 C158 C159 C168 -4.4(13) .
N12 C158 C159 C168 174.3(8) .
C113 C159 C160 C161 154.7(8) .
C158 C159 C160 C161 28.9(11) .
C168 C159 C160 C161 -88.3(10) .
C113 C159 C160 C165 -29.9(11) .
C158 C159 C160 C165 -155.8(8) .
C168 C159 C160 C165 87.0(10) .
C165 C160 C161 C162 1.8(13) .
C159 C160 C161 C162 177.2(8) .
C160 C161 C162 C163 0.9(12) .
C161 C162 C163 C164 -2.5(12) .
C161 C162 C163 C166 178.9(8) .
C162 C163 C164 C165 1.4(13) .
C166 C163 C164 C165 -179.9(8) .
C163 C164 C165 C160 1.3(13) .
C161 C160 C165 C164 -2.9(12) .
C159 C160 C165 C164 -178.4(8) .
C172 N13 C169 C170 0.3(10) .
C172 N13 C169 C215 -179.1(8) .
N13 C169 C170 C171 -0.6(12) .
C215 C169 C170 C171 178.7(10) .
C169 C170 C171 C172 0.8(12) .
C170 C171 C172 N13 -0.6(11) .
C170 C171 C172 C173 -179.5(9) .
C169 N13 C172 C171 0.2(10) .
C169 N13 C172 C173 179.2(8) .
C171 C172 C173 C183 -108.4(11) .
N13 C172 C173 C183 72.8(10) .
C171 C172 C173 C182 10.5(13) .
N13 C172 C173 C182 -168.3(8) .
C171 C172 C173 C174 128.8(10) .
N13 C172 C173 C174 -50.0(11) .
C183 C173 C174 C179 -144.5(9) .
C172 C173 C174 C179 -21.0(12) .
C182 C173 C174 C179 97.7(11) .
C183 C173 C174 C175 39.6(11) .
C172 C173 C174 C175 163.1(8) .
C182 C173 C174 C175 -78.2(11) .
C179 C174 C175 C176 1.7(13) .
C173 C174 C175 C176 177.8(8) .
C174 C175 C176 C177 -0.2(14) .
C175 C176 C177 C178 -0.3(14) .
C175 C176 C177 C180 177.5(9) .
C176 C177 C178 C179 -0.6(15) .
C180 C177 C178 C179 -178.5(10) .
C175 C174 C179 C178 -2.7(14) .
C173 C174 C179 C178 -178.7(9) .
C177 C178 C179 C174 2.2(15) .
C186 N14 C183 C184 0.8(10) .
C186 N14 C183 C173 -177.4(8) .
C172 C173 C183 C184 107.2(12) .
C182 C173 C183 C184 -11.3(14) .
C174 C173 C183 C184 -128.2(11) .
C172 C173 C183 N14 -75.1(10) .
C182 C173 C183 N14 166.4(8) .
C174 C173 C183 N14 49.5(12) .
N14 C183 C184 C185 -0.1(11) .
C173 C183 C184 C185 177.9(10) .
C183 C184 C185 C186 -0.7(12) .
C183 N14 C186 C185 -1.2(10) .
C183 N14 C186 C187 175.4(8) .
C184 C185 C186 N14 1.1(11) .
C184 C185 C186 C187 -175.1(10) .
N14 C186 C187 C197 71.1(11) .
C185 C186 C187 C197 -113.2(11) .
N14 C186 C187 C188 -52.8(11) .
C185 C186 C187 C188 122.9(10) .
N14 C186 C187 C196 -170.3(8) .
C185 C186 C187 C196 5.4(14) .
C186 C187 C188 C193 -34.5(11) .
C197 C187 C188 C193 -159.4(8) .
C196 C187 C188 C193 83.7(10) .
C186 C187 C188 C189 151.5(8) .
C197 C187 C188 C189 26.6(11) .
C196 C187 C188 C189 -90.3(10) .
C193 C188 C189 C190 3.9(13) .
C187 C188 C189 C190 178.2(8) .
C188 C189 C190 C191 -0.4(13) .
C189 C190 C191 C192 -2.7(13) .
C189 C190 C191 C194 173.3(8) .
C190 C191 C192 C193 2.3(12) .
C194 C191 C192 C193 -173.6(8) .
C189 C188 C193 C192 -4.5(13) .
C187 C188 C193 C192 -178.7(8) .
C191 C192 C193 C188 1.5(13) .
C200 N15 C197 C198 3.0(10) .
C200 N15 C197 C187 -172.3(8) .
C186 C187 C197 C198 121.4(11) .
C188 C187 C197 C198 -114.5(11) .
C196 C187 C197 C198 2.3(14) .
C186 C187 C197 N15 -64.8(10) .
C188 C187 C197 N15 59.3(11) .
C196 C187 C197 N15 176.1(8) .
N15 C197 C198 C199 -2.1(11) .
C187 C197 C198 C199 172.5(10) .
C197 C198 C199 C200 0.5(12) .
C197 N15 C200 C199 -2.7(10) .
C197 N15 C200 C201 178.8(8) .
C198 C199 C200 N15 1.3(11) .
C198 C199 C200 C201 179.7(10) .
N15 C200 C201 C211 68.1(11) .
C199 C200 C201 C211 -110.0(12) .
N15 C200 C201 C210 -172.3(8) .
C199 C200 C201 C210 9.6(14) .
N15 C200 C201 C202 -53.7(11) .
C199 C200 C201 C202 128.2(11) .
C211 C201 C202 C203 -140.7(9) .
C200 C201 C202 C203 -18.1(12) .
C210 C201 C202 C203 101.3(10) .
C211 C201 C202 C207 41.2(11) .
C200 C201 C202 C207 163.8(8) .
C210 C201 C202 C207 -76.7(11) .
C207 C202 C203 C204 -2.7(13) .
C201 C202 C203 C204 179.2(8) .
C202 C203 C204 C205 0.6(13) .
C203 C204 C205 C206 1.4(12) .
C203 C204 C205 C208 -177.0(8) .
C204 C205 C206 C207 -1.3(13) .
C208 C205 C206 C207 177.0(8) .
C203 C202 C207 C206 2.8(13) .
C201 C202 C207 C206 -179.0(8) .
C205 C206 C207 C202 -0.8(13) .
C214 N16 C211 C212 1.8(10) .
C214 N16 C211 C201 -177.0(8) .
C200 C201 C211 N16 -75.5(10) .
C210 C201 C211 N16 164.8(8) .
C202 C201 C211 N16 47.4(11) .
C200 C201 C211 C212 106.0(11) .
C210 C201 C211 C212 -13.7(13) .
C202 C201 C211 C212 -131.1(10) .
N16 C211 C212 C213 -1.6(10) .
C201 C211 C212 C213 177.1(9) .
C211 C212 C213 C214 0.8(11) .
C211 N16 C214 C213 -1.3(10) .
C211 N16 C214 C215 171.2(8) .
C212 C213 C214 N16 0.3(10) .
C212 C213 C214 C215 -171.5(9) .
N16 C214 C215 C169 71.4(11) .
C213 C214 C215 C169 -118.1(11) .
N16 C214 C215 C216 -52.8(12) .
C213 C214 C215 C216 117.7(11) .
N16 C214 C215 C224 -169.0(8) .
C213 C214 C215 C224 1.6(14) .
C170 C169 C215 C214 114.4(12) .
N13 C169 C215 C214 -66.4(11) .
C170 C169 C215 C216 -123.3(11) .
N13 C169 C215 C216 55.9(12) .
C170 C169 C215 C224 -6.0(15) .
N13 C169 C215 C224 173.2(9) .
C214 C215 C216 C221 146.3(9) .
C169 C215 C216 C221 22.9(13) .
C224 C215 C216 C221 -95.5(11) .
C214 C215 C216 C217 -36.0(12) .
C169 C215 C216 C217 -159.3(9) .
C224 C215 C216 C217 82.3(11) .
C221 C216 C217 C218 -2.1(14) .
C215 C216 C217 C218 180.0(9) .
C216 C217 C218 C219 -0.6(15) .
C217 C218 C219 C220 2.0(14) .
C217 C218 C219 C222 -171.8(9) .
C218 C219 C220 C221 -0.7(13) .
C222 C219 C220 C221 173.0(8) .
C219 C220 C221 C216 -2.2(13) .
C217 C216 C221 C220 3.5(13) .
C215 C216 C221 C220 -178.6(8) .
C218 C219 C222 C223 39(5) .
C220 C219 C222 C223 -135(5) .
O1B N1B C1B C2B 176.8(8) .
C5B N1B C1B C2B -2.3(13) .
N1B C1B C2B C3B 1.2(14) .
C1B C2B C3B C4B -0.5(14) .
C1B C2B C3B C6B 179.1(9) .
C2B C3B C4B C5B 0.9(13) .
C6B C3B C4B C5B -178.7(8) .
O1B N1B C5B C4B -176.3(7) .
C1B N1B C5B C4B 2.7(12) .
C3B C4B C5B N1B -2.0(13) .
C12B C8B C9B C10B 0.2(15) .
C7B C8B C9B C10B -179.3(10) .
C11B N2B C10B C9B 0.7(14) .
O2B N2B C10B C9B 179.0(9) .
C8B C9B C10B N2B -0.5(16) .
O2B N2B C11B C12B -178.7(7) .
C10B N2B C11B C12B -0.4(13) .
C9B C8B C12B C11B 0.1(13) .
C7B C8B C12B C11B 179.5(8) .
N2B C11B C12B C8B 0.1(13) .
C5C N1C C1C C2C -1.0(13) .
O1C N1C C1C C2C 178.4(7) .
N1C C1C C2C C3C -0.9(13) .
C1C C2C C3C C4C 1.5(13) .
C1C C2C C3C C6C -177.9(8) .
C2C C3C C4C C5C -0.2(14) .
C6C C3C C4C C5C 179.1(8) .
C1C N1C C5C C4C 2.2(13) .
O1C N1C C5C C4C -177.1(7) .
C3C C4C C5C N1C -1.6(14) .
C12C C8C C9C C10C 0.5(14) .
C7C C8C C9C C10C -178.4(9) .
O2C N2C C10C C9C -178.8(8) .
C11C N2C C10C C9C 1.5(13) .
C8C C9C C10C N2C -1.5(14) .
O2C N2C C11C C12C 179.8(8) .
C10C N2C C11C C12C -0.5(13) .
C9C C8C C12C C11C 0.5(13) .
C7C C8C C12C C11C 179.4(8) .
N2C C11C C12C C8C -0.5(13) .
N1G' N1G' C1G' C2G' -71(13) 3_655
