#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:34:11 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191509 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/43/1544386.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_1544386
loop_
_publ_author_name
'Lee, Shoukou'
'Hoshino, Manabu'
'Fujita, Makoto'
'Urban, Sylvia'
_publ_section_title
;
 Cycloelatanene A and B: absolute configuration determination and
 structural revision by the crystalline sponge method
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1547
_journal_paper_doi               10.1039/C6SC04288K
_journal_volume                  8
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum
'C118.68 H134.52 Br0.86 Cl0.86 I12 N24 O1.71 Zn6'
_chemical_formula_weight         3938.17
_chemical_name_systematic
'Cycloelatanene B with ZnI2-TPT crystalline sponge'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-22 deposited with the CCDC.
2016-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.611(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.2593(5)
_cell_length_b                   14.8434(1)
_cell_length_c                   31.0697(4)
_cell_measurement_reflns_used    95889
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.7040
_cell_measurement_theta_min      2.4330
_cell_volume                     15928.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'DECTRIS Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            146997
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.221
_diffrn_reflns_theta_min         2.525
_diffrn_source                   'Rigaku MicroMax 007HF rotating anode'
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.41 was used'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       block
_exptl_crystal_F_000             7555
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 11844 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2231
_refine_ls_number_reflns         32337
_refine_ls_number_restraints     1400
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0340
_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)+(0.0575P)²+30.2001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                27619
_reflns_number_total             32337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc04288k2.cif
_cod_data_source_block           SL-08_c-2
_cod_depositor_comments
'Adding full bibliography for 1544385--1544386.cif.'
_cod_database_code               1544386
_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   0.375
_shelx_estimated_absorpt_t_max   0.679
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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
Zn1A Zn 0.66945(13) 0.8606(3) 0.51781(12) 0.0393(7) Uani 0.677(15) 1 d . . P A
1
I21A I 0.72951(9) 0.76499(18) 0.54022(8) 0.0526(6) Uani 0.677(15) 1 d . . P A 1
I22A I 0.62295(10) 0.8449(2) 0.44411(10) 0.0614(7) Uani 0.677(15) 1 d . . P A 1
Zn1B Zn 0.6770(5) 0.8593(8) 0.5259(5) 0.091(3) Uani 0.323(15) 1 d . . P A 2
I21B I 0.7402(4) 0.7767(6) 0.5520(6) 0.102(3) Uani 0.323(15) 1 d . . P A 2
I22B I 0.6328(5) 0.8344(7) 0.4491(4) 0.101(2) Uani 0.323(15) 1 d . . P A 2
Zn2A Zn 0.37539(11) 1.0993(3) 0.68722(13) 0.0399(7) Uani 0.781(10) 1 d . . P B
1
I23A I 0.39534(9) 1.23668(16) 0.64821(7) 0.0742(7) Uani 0.781(10) 1 d . . P B 1
I24A I 0.35685(7) 1.1000(2) 0.76158(7) 0.0698(6) Uani 0.781(10) 1 d . . P B 1
Zn2B Zn 0.3727(6) 1.0953(17) 0.6947(7) 0.101(7) Uani 0.219(10) 1 d . . P B 2
I23B I 0.3840(3) 1.2475(5) 0.6608(6) 0.116(4) Uani 0.219(10) 1 d . . P B 2
I24B I 0.3493(5) 1.0795(16) 0.7647(5) 0.158(6) Uani 0.219(10) 1 d . . P B 2
Zn3 Zn 0.08444(3) 1.12647(8) 0.34226(3) 0.0483(3) Uani 1 1 d . . . . .
I25A I 0.02536(15) 1.1494(5) 0.37835(9) 0.0589(10) Uani 0.61(3) 1 d . . P C 1
I26A I 0.11819(16) 1.2407(3) 0.30478(15) 0.0703(9) Uani 0.61(3) 1 d . . P C 1
I25B I 0.0289(2) 1.1650(7) 0.3761(2) 0.0714(17) Uani 0.39(3) 1 d . . P C 2
I26B I 0.1267(5) 1.2330(6) 0.30529(18) 0.077(2) Uani 0.39(3) 1 d . . P C 2
Zn4A Zn -0.1250(3) 0.3950(7) 0.1853(3) 0.0385(13) Uani 0.556(19) 1 d . . P D 1
I27A I -0.10341(11) 0.2594(3) 0.14607(12) 0.0688(10) Uani 0.556(19) 1 d . . P D
1
I28A I -0.14759(17) 0.4077(8) 0.2596(2) 0.117(2) Uani 0.556(19) 1 d . . P D 1
Zn4B Zn -0.1255(4) 0.4089(11) 0.1890(4) 0.062(3) Uani 0.444(19) 1 d . . P D 2
I27B I -0.10540(18) 0.2685(4) 0.1527(3) 0.116(2) Uani 0.444(19) 1 d . . P D 2
I28B I -0.14976(15) 0.3870(4) 0.25642(16) 0.0619(13) Uani 0.444(19) 1 d . . P D
2
Zn5 Zn 0.17040(3) 0.63923(7) 0.02075(3) 0.0457(2) Uani 1 1 d . . . . .
I29A I 0.23061(5) 0.73579(15) 0.04307(7) 0.0472(7) Uani 0.80(2) 1 d . . P E 1
I30A I 0.12364(5) 0.6554(2) -0.05361(8) 0.0535(7) Uani 0.80(2) 1 d . . P E 1
I29B I 0.2334(5) 0.7270(12) 0.0497(8) 0.112(6) Uani 0.20(2) 1 d . . P E 2
I30B I 0.1244(4) 0.6702(13) -0.0482(6) 0.114(6) Uani 0.20(2) 1 d . . P E 2
Zn6 Zn 0.08210(3) -0.12327(7) -0.15824(3) 0.0445(2) Uani 1 1 d . . . . .
I31A I 0.11534(4) -0.24294(14) -0.19624(6) 0.0519(6) Uani 0.866(16) 1 d . . P F
1
I32A I 0.02356(7) -0.1443(2) -0.12311(8) 0.0737(9) Uani 0.866(16) 1 d . . P F 1
I31B I 0.1208(8) -0.2297(14) -0.1968(6) 0.125(8) Uani 0.134(16) 1 d . . P F 2
I32B I 0.0250(2) -0.1502(7) -0.1214(3) 0.021(3) Uani 0.134(16) 1 d . . P F 2
N51 N 0.6385(2) 0.8439(5) 0.5674(3) 0.0543(19) Uani 1 1 d . . . . .
N52 N 0.5706(2) 0.4845(5) 0.7979(2) 0.0416(16) Uani 1 1 d . . . . .
N53 N 0.42099(19) 1.0121(5) 0.6904(2) 0.0466(18) Uani 1 1 d . . . . .
N54 N 0.57569(19) 0.7276(5) 0.6872(2) 0.0440(17) Uani 1 1 d . . . . .
N55 N 0.52442(19) 0.7734(6) 0.7211(2) 0.0459(17) Uani 1 1 d . . . . .
N56 N 0.53937(19) 0.8573(5) 0.6614(2) 0.0453(17) Uani 1 1 d . . . . .
N57 N 0.33178(19) 1.0354(5) 0.6437(2) 0.0451(17) Uani 1 1 d . . . . .
N58 N 0.1839(2) 0.4975(5) 0.5253(3) 0.0470(18) Uani 1 1 d . . . . .
N59 N 0.1240(2) 1.0590(5) 0.3897(2) 0.0474(18) Uani 1 1 d . . . . .
N60 N 0.2340(2) 0.8154(4) 0.5613(2) 0.0400(16) Uani 1 1 d . . . . .
N61 N 0.1816(2) 0.8283(5) 0.5002(2) 0.0430(17) Uani 1 1 d . . . . .
N62 N 0.22092(19) 0.9551(5) 0.5230(2) 0.0399(15) Uani 1 1 d . . . . .
N63 N 0.0702(2) 1.0201(5) 0.2984(2) 0.0498(19) Uani 1 1 d . . . . .
N64 N -0.07999(19) 0.4927(5) 0.1916(2) 0.0420(16) Uani 1 1 d . . . . .
N65 N 0.1391(2) 0.6564(5) 0.0690(2) 0.0494(18) Uani 1 1 d . . . . .
N66 N 0.02349(17) 0.7282(4) 0.22247(18) 0.0344(14) Uani 1 1 d . . . . .
N67 N 0.03711(18) 0.6466(5) 0.1621(2) 0.0415(16) Uani 1 1 d . . . . .
N68 N 0.07445(18) 0.7768(5) 0.1878(2) 0.0400(15) Uani 1 1 d . . . . .
N69 N 0.1836(2) 0.5028(5) 0.0266(2) 0.0466(18) Uani 1 1 d . . . . .
N70 N 0.33282(19) -0.0346(5) 0.1412(2) 0.0414(16) Uani 1 1 d . . . . .
N71 N 0.1222(2) -0.0588(4) -0.1096(2) 0.0425(16) Uani 1 1 d . . . . .
N72 N 0.23540(18) 0.1851(5) 0.0589(2) 0.0397(16) Uani 1 1 d . . . . .
N73 N 0.22200(19) 0.0466(4) 0.0211(2) 0.0401(16) Uani 1 1 d . . . . .
N74 N 0.18252(19) 0.1746(4) -0.0016(2) 0.0425(17) Uani 1 1 d . . . . .
C101 C 0.6057(4) 0.8839(10) 0.5641(5) 0.092(4) Uani 1 1 d . . . . .
H101 H 0.5974 0.9226 0.5397 0.110 Uiso 1 1 calc R U . . .
C102 C 0.5823(4) 0.8746(12) 0.5933(5) 0.106(5) Uani 1 1 d . . . . .
H102 H 0.5588 0.9076 0.5895 0.128 Uiso 1 1 calc R U . . .
C103 C 0.5926(3) 0.8165(7) 0.6288(3) 0.050(2) Uani 1 1 d . . . . .
C104 C 0.6283(3) 0.7740(8) 0.6321(3) 0.061(3) Uani 1 1 d . . . . .
H104 H 0.6375 0.7342 0.6559 0.074 Uiso 1 1 calc R U . . .
C105 C 0.6494(3) 0.7893(7) 0.6020(3) 0.061(3) Uani 1 1 d . . . . .
H105 H 0.6737 0.7598 0.6052 0.073 Uiso 1 1 calc R U . . .
C106 C 0.5977(3) 0.5112(8) 0.7763(3) 0.058(2) Uani 1 1 d . . . . .
H106 H 0.6210 0.4775 0.7795 0.070 Uiso 1 1 calc R U . . .
C107 C 0.5932(2) 0.5857(7) 0.7496(3) 0.051(2) Uani 1 1 d . . . . .
H107 H 0.6131 0.6033 0.7348 0.062 Uiso 1 1 calc R U . . .
C108 C 0.5589(2) 0.6354(6) 0.7445(2) 0.0417(19) Uani 1 1 d . . . . .
C109 C 0.5313(2) 0.6096(6) 0.7675(3) 0.044(2) Uani 1 1 d . . . . .
H109 H 0.5082 0.6435 0.7656 0.053 Uiso 1 1 calc R U . . .
C110 C 0.5378(2) 0.5335(7) 0.7935(3) 0.046(2) Uani 1 1 d . . . . .
H110 H 0.5184 0.5149 0.8089 0.056 Uiso 1 1 calc R U . . .
C111 C 0.4355(3) 0.9990(9) 0.6558(3) 0.072(3) Uani 1 1 d . . . . .
H111 H 0.4230 1.0266 0.6292 0.086 Uiso 1 1 calc R U . . .
C112 C 0.4678(3) 0.9478(10) 0.6550(3) 0.080(4) Uani 1 1 d . . . . .
H112 H 0.4788 0.9450 0.6295 0.096 Uiso 1 1 calc R U . . .
C113 C 0.4838(2) 0.9000(6) 0.6930(2) 0.0402(18) Uani 1 1 d . . . . .
C114 C 0.4677(2) 0.9082(7) 0.7289(3) 0.051(2) Uani 1 1 d . . . . .
H114 H 0.4782 0.8763 0.7551 0.061 Uiso 1 1 calc R U . . .
C115 C 0.4367(2) 0.9624(7) 0.7269(3) 0.051(2) Uani 1 1 d . . . . .
H115 H 0.4252 0.9664 0.7520 0.061 Uiso 1 1 calc R U . . .
C116 C 0.5677(2) 0.8001(6) 0.6609(3) 0.045(2) Uani 1 1 d . . . . .
C117 C 0.5530(2) 0.7172(6) 0.7160(2) 0.0411(19) Uani 1 1 d . . . . .
C118 C 0.5184(2) 0.8417(6) 0.6919(3) 0.043(2) Uani 1 1 d . . . . .
C119 C 0.3102(2) 1.0799(6) 0.6104(3) 0.052(2) Uani 1 1 d . . . . .
H119 H 0.3154 1.1417 0.6061 0.062 Uiso 1 1 calc R U . . .
C120 C 0.2799(3) 1.0375(7) 0.5817(3) 0.053(2) Uani 1 1 d . . . . .
H120 H 0.2643 1.0711 0.5588 0.064 Uiso 1 1 calc R U . . .
C121 C 0.2728(2) 0.9485(5) 0.5863(3) 0.0380(18) Uani 1 1 d . . . . .
C122 C 0.2955(2) 0.9028(6) 0.6213(3) 0.047(2) Uani 1 1 d . . . . .
H122 H 0.2911 0.8407 0.6259 0.057 Uiso 1 1 calc R U . . .
C123 C 0.3243(2) 0.9481(6) 0.6490(3) 0.044(2) Uani 1 1 d . . . . .
H123 H 0.3395 0.9164 0.6729 0.053 Uiso 1 1 calc R U . . .
C124 C 0.2153(3) 0.5281(7) 0.5510(3) 0.053(2) Uani 1 1 d . . . . .
H124 H 0.2338 0.4868 0.5664 0.063 Uiso 1 1 calc R U . . .
C125 C 0.2220(3) 0.6227(7) 0.5564(3) 0.060(3) Uani 1 1 d . . . . .
H125 H 0.2433 0.6444 0.5776 0.072 Uiso 1 1 calc R U . . .
C126 C 0.1975(2) 0.6818(6) 0.5308(3) 0.044(2) Uani 1 1 d . . . . .
C127 C 0.1654(3) 0.6481(7) 0.5050(4) 0.069(3) Uani 1 1 d . . . . .
H127 H 0.1468 0.6875 0.4884 0.082 Uiso 1 1 calc R U . . .
C128 C 0.1593(3) 0.5548(7) 0.5027(4) 0.069(3) Uani 1 1 d . . . . .
H128 H 0.1366 0.5322 0.4840 0.083 Uiso 1 1 calc R U . . .
C129 C 0.1175(4) 0.9727(7) 0.3966(4) 0.092(5) Uani 1 1 d . . . . .
H129 H 0.0973 0.9431 0.3767 0.110 Uiso 1 1 calc R U . . .
C130 C 0.1390(3) 0.9225(7) 0.4316(4) 0.081(4) Uani 1 1 d . . . . .
H130 H 0.1332 0.8610 0.4359 0.097 Uiso 1 1 calc R U . . .
C131 C 0.1688(2) 0.9662(5) 0.4596(3) 0.0386(18) Uani 1 1 d . . . . .
C132 C 0.1745(3) 1.0556(6) 0.4532(3) 0.048(2) Uani 1 1 d . . . . .
H132 H 0.1938 1.0876 0.4731 0.058 Uiso 1 1 calc R U . . .
C133 C 0.1521(2) 1.0998(6) 0.4178(3) 0.045(2) Uani 1 1 d . . . . .
H133 H 0.1571 1.1617 0.4134 0.054 Uiso 1 1 calc R U . . .
C134 C 0.2401(2) 0.9034(6) 0.5550(3) 0.0361(18) Uani 1 1 d . . . . .
C135 C 0.2049(2) 0.7811(6) 0.5317(3) 0.0381(18) Uani 1 1 d . . . . .
C136 C 0.1921(2) 0.9137(6) 0.4964(3) 0.043(2) Uani 1 1 d . . . . .
C137 C 0.0941(3) 0.9979(7) 0.2723(3) 0.063(3) Uani 1 1 d . . . . .
H137 H 0.1158 1.0359 0.2719 0.075 Uiso 1 1 calc R U . . .
C138 C 0.0893(3) 0.9215(7) 0.2452(3) 0.067(3) Uani 1 1 d . . . . .
H138 H 0.1074 0.9077 0.2272 0.080 Uiso 1 1 calc R U . . .
C139 C 0.0579(2) 0.8672(6) 0.2453(2) 0.0393(18) Uani 1 1 d . . . . .
C140 C 0.0323(2) 0.8912(6) 0.2712(3) 0.047(2) Uani 1 1 d . . . . .
H140 H 0.0098 0.8557 0.2710 0.056 Uiso 1 1 calc R U . . .
C141 C 0.0390(2) 0.9674(6) 0.2978(3) 0.044(2) Uani 1 1 d . . . . .
H141 H 0.0213 0.9825 0.3159 0.053 Uiso 1 1 calc R U . . .
C142 C -0.0626(2) 0.5295(6) 0.2287(3) 0.0425(19) Uani 1 1 d . . . . .
H142 H -0.0715 0.5165 0.2549 0.051 Uiso 1 1 calc R U . . .
C143 C -0.0309(2) 0.5881(6) 0.2305(3) 0.0397(18) Uani 1 1 d . . . . .
H143 H -0.0196 0.6170 0.2573 0.048 Uiso 1 1 calc R U . . .
C144 C -0.0164(2) 0.6031(6) 0.1928(3) 0.0408(19) Uani 1 1 d . . . . .
C145 C -0.0362(2) 0.5643(7) 0.1539(3) 0.051(2) Uani 1 1 d . . . . .
H145 H -0.0284 0.5760 0.1269 0.061 Uiso 1 1 calc R U . . .
C146 C -0.0671(3) 0.5090(8) 0.1550(3) 0.057(3) Uani 1 1 d . . . . .
H146 H -0.0799 0.4811 0.1285 0.068 Uiso 1 1 calc R U . . .
C147 C 0.1491(3) 0.7153(9) 0.1016(4) 0.072(3) Uani 1 1 d . . . . .
H147 H 0.1729 0.7468 0.1043 0.087 Uiso 1 1 calc R U . . .
C148 C 0.1255(3) 0.7325(8) 0.1326(4) 0.071(3) Uani 1 1 d . . . . .
H148 H 0.1332 0.7755 0.1553 0.086 Uiso 1 1 calc R U . . .
C149 C 0.0921(3) 0.6874(6) 0.1294(3) 0.045(2) Uani 1 1 d . . . . .
C150 C 0.0827(3) 0.6235(9) 0.0978(4) 0.088(4) Uani 1 1 d . . . . .
H150 H 0.0596 0.5894 0.0956 0.106 Uiso 1 1 calc R U . . .
C151 C 0.1070(4) 0.6087(10) 0.0693(5) 0.105(5) Uani 1 1 d . . . . .
H151 H 0.1006 0.5615 0.0484 0.125 Uiso 1 1 calc R U . . .
C152 C 0.0516(2) 0.7852(6) 0.2172(2) 0.0389(18) Uani 1 1 d . . . . .
C153 C 0.0168(2) 0.6635(6) 0.1930(2) 0.0377(17) Uani 1 1 d . . . . .
C154 C 0.0665(2) 0.7044(6) 0.1621(3) 0.0417(19) Uani 1 1 d . . . . .
C155 C 0.1582(3) 0.4442(6) 0.0042(3) 0.059(3) Uani 1 1 d . . . . .
H155 H 0.1349 0.4671 -0.0130 0.070 Uiso 1 1 calc R U . . .
C156 C 0.1640(3) 0.3528(6) 0.0047(3) 0.053(2) Uani 1 1 d . . . . .
H156 H 0.1457 0.3142 -0.0128 0.064 Uiso 1 1 calc R U . . .
C157 C 0.1973(3) 0.3177(5) 0.0313(3) 0.042(2) Uani 1 1 d . . . . .
C158 C 0.2245(2) 0.3784(5) 0.0546(3) 0.0406(18) Uani 1 1 d . . . . .
H158 H 0.2482 0.3577 0.0718 0.049 Uiso 1 1 calc R U . . .
C159 C 0.2157(3) 0.4686(6) 0.0516(3) 0.047(2) Uani 1 1 d . . . . .
H159 H 0.2335 0.5093 0.0685 0.056 Uiso 1 1 calc R U . . .
C160 C 0.3121(2) -0.0774(6) 0.1062(3) 0.051(2) Uani 1 1 d . . . . .
H160 H 0.3180 -0.1387 0.1016 0.061 Uiso 1 1 calc R U . . .
C161 C 0.2831(2) -0.0376(6) 0.0770(3) 0.046(2) Uani 1 1 d . . . . .
H161 H 0.2694 -0.0701 0.0524 0.055 Uiso 1 1 calc R U . . .
C162 C 0.2738(2) 0.0531(6) 0.0839(2) 0.0374(18) Uani 1 1 d . . . . .
C163 C 0.2961(2) 0.0978(6) 0.1192(3) 0.047(2) Uani 1 1 d . . . . .
H163 H 0.2919 0.1599 0.1240 0.057 Uiso 1 1 calc R U . . .
C164 C 0.3244(3) 0.0509(7) 0.1470(3) 0.056(3) Uani 1 1 d . . . . .
H164 H 0.3387 0.0815 0.1719 0.067 Uiso 1 1 calc R U . . .
C165 C 0.1170(4) 0.0293(7) -0.1027(4) 0.092(5) Uani 1 1 d . . . . .
H165 H 0.0968 0.0600 -0.1221 0.111 Uiso 1 1 calc R U . . .
C166 C 0.1386(4) 0.0754(7) -0.0702(4) 0.088(4) Uani 1 1 d . . . . .
H166 H 0.1335 0.1376 -0.0669 0.106 Uiso 1 1 calc R U . . .
C167 C 0.1678(3) 0.0355(6) -0.0417(3) 0.050(2) Uani 1 1 d . . . . .
C168 C 0.1742(2) -0.0561(5) -0.0476(3) 0.0416(19) Uani 1 1 d . . . . .
H168 H 0.1941 -0.0878 -0.0283 0.050 Uiso 1 1 calc R U . . .
C169 C 0.1504(2) -0.0994(6) -0.0825(2) 0.0427(19) Uani 1 1 d . . . . .
H169 H 0.1548 -0.1616 -0.0869 0.051 Uiso 1 1 calc R U . . .
C170 C 0.2056(2) 0.2195(5) 0.0296(3) 0.043(2) Uani 1 1 d . . . . .
C171 C 0.2417(2) 0.0973(5) 0.0531(3) 0.0385(18) Uani 1 1 d . . . . .
C172 C 0.1918(2) 0.0871(5) -0.0045(3) 0.0374(18) Uani 1 1 d . . . . .
O201 O 0.3097(2) 0.4997(6) 0.2383(2) 0.064(2) Uani 0.710(3) 1 d D U P G 3
C202 C 0.3173(3) 0.4330(10) 0.2730(3) 0.063(3) Uani 0.710(3) 1 d D U P G 3
H202 H 0.3452 0.4153 0.2794 0.076 Uiso 0.710(3) 1 calc R U P G 3
C203 C 0.3057(4) 0.4713(11) 0.3131(4) 0.074(4) Uani 0.710(3) 1 d D U P G 3
C204 C 0.2658(4) 0.5117(9) 0.2989(4) 0.066(3) Uani 0.710(3) 1 d D U P G 3
H20A H 0.2677 0.5697 0.2838 0.079 Uiso 0.710(3) 1 calc R U P G 3
H20B H 0.2546 0.5236 0.3251 0.079 Uiso 0.710(3) 1 calc R U P G 3
C205 C 0.2393(3) 0.4473(8) 0.2678(3) 0.053(3) Uani 0.710(3) 1 d D U P G 3
H20C H 0.2158 0.4811 0.2540 0.063 Uiso 0.710(3) 1 calc R U P G 3
H20D H 0.2310 0.3989 0.2858 0.063 Uiso 0.710(3) 1 calc R U P G 3
C206 C 0.2236(3) 0.3526(10) 0.1987(4) 0.064(3) Uani 0.710(3) 1 d D U P G 3
C207 C 0.2016(3) 0.4191(12) 0.1678(3) 0.067(4) Uani 0.710(3) 1 d D U P G 3
C208 C 0.2112(4) 0.5046(13) 0.1647(4) 0.077(4) Uani 0.710(3) 1 d D U P G 3
H208 H 0.1939 0.5409 0.1446 0.092 Uiso 0.710(3) 1 calc R U P G 3
C209 C 0.2472(4) 0.5501(9) 0.1901(4) 0.063(3) Uani 0.710(3) 1 d D U P G 3
H209 H 0.2409 0.5818 0.2162 0.076 Uiso 0.710(3) 1 calc R U P G 3
C210 C 0.2760(3) 0.4737(8) 0.2056(3) 0.051(2) Uani 0.710(3) 1 d D U P G 3
C211 C 0.2559(3) 0.4025(7) 0.2307(3) 0.046(2) Uani 0.710(3) 1 d D U P G 3
C212 C 0.2914(3) 0.3523(8) 0.2550(4) 0.055(3) Uani 0.710(3) 1 d D U P G 3
H21A H 0.3032 0.3147 0.2348 0.066 Uiso 0.710(3) 1 calc R U P G 3
H21B H 0.2853 0.3143 0.2789 0.066 Uiso 0.710(3) 1 calc R U P G 3
C213 C 0.3086(4) 0.4065(14) 0.3518(4) 0.095(6) Uani 0.710(3) 1 d D U P G 3
H21C H 0.3005 0.4374 0.3763 0.142 Uiso 0.710(3) 1 calc R U P G 3
H21D H 0.2917 0.3544 0.3429 0.142 Uiso 0.710(3) 1 calc R U P G 3
H21E H 0.3354 0.3860 0.3610 0.142 Uiso 0.710(3) 1 calc R U P G 3
Cl21 Cl 0.33941(17) 0.5626(4) 0.33245(12) 0.130(2) Uani 0.710(3) 1 d D U P G 3
C215 C 0.2390(5) 0.2783(10) 0.1733(5) 0.087(5) Uani 0.710(3) 1 d D U P G 3
H21F H 0.2534 0.2346 0.1940 0.130 Uiso 0.710(3) 1 calc R U P G 3
H21G H 0.2172 0.2479 0.1542 0.130 Uiso 0.710(3) 1 calc R U P G 3
H21H H 0.2561 0.3043 0.1554 0.130 Uiso 0.710(3) 1 calc R U P G 3
C216 C 0.1955(4) 0.3045(12) 0.2247(4) 0.086(5) Uani 0.710(3) 1 d D U P G 3
H21I H 0.2101 0.2605 0.2451 0.129 Uiso 0.710(3) 1 calc R U P G 3
H21J H 0.1839 0.3494 0.2412 0.129 Uiso 0.710(3) 1 calc R U P G 3
H21K H 0.1750 0.2735 0.2039 0.129 Uiso 0.710(3) 1 calc R U P G 3
Br21 Br 0.15471(5) 0.3838(2) 0.13000(5) 0.1193(10) Uani 0.710(3) 1 d D U P G 3
O218 O 0.2577(4) 0.6141(8) 0.1609(3) 0.089(3) Uani 0.710(3) 1 d D U P G 3
C219 C 0.2863(8) 0.6754(17) 0.1805(7) 0.126(8) Uani 0.710(3) 1 d D U P G 3
H21L H 0.2919 0.7171 0.1581 0.190 Uiso 0.710(3) 1 calc R U P G 3
H21M H 0.2771 0.7093 0.2034 0.190 Uiso 0.710(3) 1 calc R U P G 3
H21N H 0.3099 0.6425 0.1935 0.190 Uiso 0.710(3) 1 calc R U P G 3
C220 C 0.2930(3) 0.4434(9) 0.1665(3) 0.051(3) Uani 0.710(3) 1 d D U P G 3
H22A H 0.2721 0.4244 0.1424 0.077 Uiso 0.710(3) 1 calc R U P G 3
H22B H 0.3072 0.4936 0.1565 0.077 Uiso 0.710(3) 1 calc R U P G 3
H22C H 0.3108 0.3929 0.1753 0.077 Uiso 0.710(3) 1 calc R U P G 3
O301 O 0.4055(11) 0.088(2) 0.3966(9) 0.075(12) Uani 0.1449(15) 1 d D U P G -4
C302 C 0.3893(9) 0.080(2) 0.3499(10) 0.057(12) Uani 0.1449(15) 1 d D U P G -4
H302 H 0.3890 0.0165 0.3393 0.069 Uiso 0.1449(15) 1 calc R U P G -4
C303 C 0.3491(9) 0.120(2) 0.3424(11) 0.052(9) Uani 0.1449(15) 1 d D U P G -4
C304 C 0.3508(11) 0.205(2) 0.3698(15) 0.053(8) Uani 0.1449(15) 1 d D U P G -4
H30A H 0.3550 0.1893 0.4014 0.064 Uiso 0.1449(15) 1 calc R U P G -4
H30B H 0.3263 0.2389 0.3616 0.064 Uiso 0.1449(15) 1 calc R U P G -4
C305 C 0.3855(9) 0.261(2) 0.3599(16) 0.055(9) Uani 0.1449(15) 1 d D U P G -4
H30C H 0.3773 0.2873 0.3302 0.067 Uiso 0.1449(15) 1 calc R U P G -4
H30D H 0.3897 0.3119 0.3809 0.067 Uiso 0.1449(15) 1 calc R U P G -4
C306 C 0.4563(9) 0.286(2) 0.3591(11) 0.073(12) Uani 0.1449(15) 1 d D U P G -4
C307 C 0.4760(12) 0.314(2) 0.4040(11) 0.051(12) Uani 0.1449(15) 1 d D U P G -4
C308 C 0.4666(16) 0.281(3) 0.4406(12) 0.087(17) Uani 0.1449(15) 1 d D U P G -4
H308 H 0.4820 0.3011 0.4675 0.104 Uiso 0.1449(15) 1 calc R U P G -4
C309 C 0.4344(13) 0.215(3) 0.4445(11) 0.086(14) Uani 0.1449(15) 1 d D U P G -4
H309 H 0.4091 0.2472 0.4408 0.103 Uiso 0.1449(15) 1 calc R U P G -4
C310 C 0.4355(10) 0.156(2) 0.4039(10) 0.063(12) Uani 0.1449(15) 1 d D U P G -4
C311 C 0.4249(8) 0.215(2) 0.3616(10) 0.048(11) Uani 0.1449(15) 1 d D U P G -4
C312 C 0.4152(11) 0.141(3) 0.3281(10) 0.054(12) Uani 0.1449(15) 1 d D U P G -4
H31A H 0.4388 0.1087 0.3238 0.065 Uiso 0.1449(15) 1 calc R U P G -4
H31B H 0.4012 0.1643 0.2994 0.065 Uiso 0.1449(15) 1 calc R U P G -4
C313 C 0.3323(16) 0.130(4) 0.2940(13) 0.10(3) Uani 0.1449(15) 1 d D . P G -4
H31C H 0.3327 0.0708 0.2797 0.147 Uiso 0.1449(15) 1 calc R U P G -4
H31D H 0.3056 0.1511 0.2899 0.147 Uiso 0.1449(15) 1 calc R U P G -4
H31E H 0.3477 0.1727 0.2809 0.147 Uiso 0.1449(15) 1 calc R U P G -4
Cl31 Cl 0.3209(7) 0.0376(13) 0.3649(7) 0.096(7) Uani 0.1449(15) 1 d D . P G -4
C315 C 0.4885(12) 0.242(4) 0.3392(18) 0.069(12) Uani 0.1449(15) 1 d D U P G -4
H31F H 0.4776 0.2218 0.3093 0.103 Uiso 0.1449(15) 1 calc R U P G -4
H31G H 0.5089 0.2866 0.3384 0.103 Uiso 0.1449(15) 1 calc R U P G -4
H31H H 0.4993 0.1907 0.3573 0.103 Uiso 0.1449(15) 1 calc R U P G -4
C316 C 0.4430(12) 0.369(3) 0.3284(15) 0.066(13) Uani 0.1449(15) 1 d D U P G -4
H31I H 0.4302 0.3479 0.2992 0.099 Uiso 0.1449(15) 1 calc R U P G -4
H31J H 0.4249 0.4058 0.3411 0.099 Uiso 0.1449(15) 1 calc R U P G -4
H31K H 0.4657 0.4055 0.3259 0.099 Uiso 0.1449(15) 1 calc R U P G -4
Br31 Br 0.5097(2) 0.4142(6) 0.4117(3) 0.096(3) Uani 0.1449(15) 1 d D U P G -4
O318 O 0.4422(14) 0.168(3) 0.4844(12) 0.098(13) Uani 0.1449(15) 1 d D U P G -4
C319 C 0.4424(17) 0.200(6) 0.5258(16) 0.099(19) Uani 0.1449(15) 1 d D U P G -4
H31L H 0.4488 0.1517 0.5474 0.148 Uiso 0.1449(15) 1 calc R U P G -4
H31M H 0.4618 0.2484 0.5327 0.148 Uiso 0.1449(15) 1 calc R U P G -4
H31N H 0.4168 0.2247 0.5270 0.148 Uiso 0.1449(15) 1 calc R U P G -4
C320 C 0.4736(14) 0.105(5) 0.415(2) 0.12(3) Uani 0.1449(15) 1 d D U P G -4
H32A H 0.4951 0.1476 0.4202 0.175 Uiso 0.1449(15) 1 calc R U P G -4
H32B H 0.4742 0.0682 0.4413 0.175 Uiso 0.1449(15) 1 calc R U P G -4
H32C H 0.4760 0.0653 0.3903 0.175 Uiso 0.1449(15) 1 calc R U P G -4
C90A C 0.3853(11) 0.509(3) 0.4548(11) 0.273(18) Uani 0.710(3) 1 d D U P G 3
H90A H 0.3645 0.5461 0.4371 0.328 Uiso 0.710(3) 1 calc R U P G 3
H90B H 0.3736 0.4547 0.4652 0.328 Uiso 0.710(3) 1 calc R U P G 3
C91A C 0.4084(14) 0.564(3) 0.4945(13) 0.289(18) Uani 0.710(3) 1 d D U P G 3
H91A H 0.3899 0.5897 0.5115 0.347 Uiso 0.710(3) 1 calc R U P G 3
H91B H 0.4261 0.5233 0.5142 0.347 Uiso 0.710(3) 1 calc R U P G 3
C92A C 0.4318(14) 0.640(2) 0.4807(11) 0.246(15) Uani 0.710(3) 1 d D U P G 3
H92A H 0.4135 0.6883 0.4675 0.295 Uiso 0.710(3) 1 calc R U P G 3
H92B H 0.4482 0.6661 0.5075 0.295 Uiso 0.710(3) 1 calc R U P G 3
C93A C 0.4569(12) 0.620(3) 0.4496(15) 0.31(2) Uani 0.710(3) 1 d D U P G 3
H93A H 0.4787 0.5808 0.4635 0.367 Uiso 0.710(3) 1 calc R U P G 3
H93B H 0.4675 0.6761 0.4395 0.367 Uiso 0.710(3) 1 calc R U P G 3
C94A C 0.4305(16) 0.571(3) 0.4106(13) 0.30(2) Uani 0.710(3) 1 d D U P G 3
H94A H 0.4081 0.6095 0.3980 0.359 Uiso 0.710(3) 1 calc R U P G 3
H94B H 0.4452 0.5581 0.3873 0.359 Uiso 0.710(3) 1 calc R U P G 3
C95A C 0.4163(14) 0.483(3) 0.4273(15) 0.291(19) Uani 0.710(3) 1 d D U P G 3
H95A H 0.4381 0.4498 0.4459 0.349 Uiso 0.710(3) 1 calc R U P G 3
H95B H 0.4046 0.4433 0.4024 0.349 Uiso 0.710(3) 1 calc R U P G 3
C90B C 0.5486(9) 0.645(2) 0.1666(14) 0.260(18) Uani 0.710(3) 1 d D U P G 3
H90C H 0.5443 0.6492 0.1970 0.312 Uiso 0.710(3) 1 calc R U P G 3
H90D H 0.5545 0.5820 0.1594 0.312 Uiso 0.710(3) 1 calc R U P G 3
C91B C 0.5152(11) 0.691(3) 0.1308(14) 0.291(19) Uani 0.710(3) 1 d D U P G 3
H91C H 0.5241 0.6959 0.1027 0.349 Uiso 0.710(3) 1 calc R U P G 3
H91D H 0.4920 0.6516 0.1259 0.349 Uiso 0.710(3) 1 calc R U P G 3
C92B C 0.5043(11) 0.784(3) 0.1451(17) 0.31(2) Uani 0.710(3) 1 d D U P G 3
H92C H 0.4994 0.7793 0.1752 0.372 Uiso 0.710(3) 1 calc R U P G 3
H92D H 0.4796 0.8020 0.1257 0.372 Uiso 0.710(3) 1 calc R U P G 3
C93B C 0.5336(8) 0.8604(19) 0.1446(8) 0.146(9) Uani 0.710(3) 1 d D U P G 3
H93C H 0.5272 0.9161 0.1592 0.175 Uiso 0.710(3) 1 calc R U P G 3
H93D H 0.5383 0.8739 0.1149 0.175 Uiso 0.710(3) 1 calc R U P G 3
C94B C 0.5669(9) 0.804(2) 0.1736(11) 0.236(15) Uani 0.710(3) 1 d D U P G 3
H94C H 0.5903 0.8424 0.1799 0.283 Uiso 0.710(3) 1 calc R U P G 3
H94D H 0.5593 0.7916 0.2020 0.283 Uiso 0.710(3) 1 calc R U P G 3
C95B C 0.5782(10) 0.715(2) 0.1557(16) 0.293(19) Uani 0.710(3) 1 d D U P G 3
H95C H 0.6049 0.6985 0.1699 0.351 Uiso 0.710(3) 1 calc R U P G 3
H95D H 0.5765 0.7192 0.1236 0.351 Uiso 0.710(3) 1 calc R U P G 3
C90C C 0.5952(3) 0.3946(7) 0.0105(4) 0.054(3) Uani 0.710(3) 1 d D U P G 3
H90E H 0.6046 0.4045 -0.0171 0.065 Uiso 0.710(3) 1 calc R U P G 3
H90F H 0.5889 0.3303 0.0139 0.065 Uiso 0.710(3) 1 calc R U P G 3
C91C C 0.6231(10) 0.437(2) 0.0534(11) 0.268(17) Uani 0.710(3) 1 d D U P G 3
H91E H 0.6372 0.3880 0.0711 0.322 Uiso 0.710(3) 1 calc R U P G 3
H91F H 0.6425 0.4765 0.0437 0.322 Uiso 0.710(3) 1 calc R U P G 3
C92C C 0.6018(19) 0.493(4) 0.0829(14) 0.40(3) Uani 0.710(3) 1 d D U P G 3
H92E H 0.6188 0.5002 0.1123 0.475 Uiso 0.710(3) 1 calc R U P G 3
H92F H 0.5783 0.4600 0.0868 0.475 Uiso 0.710(3) 1 calc R U P G 3
C93C C 0.590(2) 0.589(3) 0.0631(19) 0.41(3) Uani 0.710(3) 1 d D U P G 3
H93E H 0.5676 0.6148 0.0745 0.488 Uiso 0.710(3) 1 calc R U P G 3
H93F H 0.6116 0.6321 0.0681 0.488 Uiso 0.710(3) 1 calc R U P G 3
C94C C 0.5779(15) 0.560(3) 0.0146(16) 0.32(2) Uani 0.710(3) 1 d D U P G 3
H94E H 0.6004 0.5621 0.0001 0.381 Uiso 0.710(3) 1 calc R U P G 3
H94F H 0.5572 0.5995 -0.0016 0.381 Uiso 0.710(3) 1 calc R U P G 3
C95C C 0.5626(9) 0.460(3) 0.0166(15) 0.272(18) Uani 0.710(3) 1 d D U P G 3
H95E H 0.5553 0.4486 0.0453 0.327 Uiso 0.710(3) 1 calc R U P G 3
H95F H 0.5395 0.4500 -0.0069 0.327 Uiso 0.710(3) 1 calc R U P G 3
C90D C 0.209(3) 0.988(8) 0.315(3) 0.54(4) Uani 0.710(3) 1 d D U P G 3
H90G H 0.2105 1.0338 0.3379 0.651 Uiso 0.710(3) 1 calc R U P G 3
H90H H 0.1822 0.9820 0.2985 0.651 Uiso 0.710(3) 1 calc R U P G 3
C91D C 0.225(3) 0.897(8) 0.334(2) 0.53(4) Uani 0.710(3) 1 d D U P G 3
H91G H 0.2037 0.8646 0.3444 0.639 Uiso 0.710(3) 1 calc R U P G 3
H91H H 0.2456 0.9084 0.3604 0.639 Uiso 0.710(3) 1 calc R U P G 3
C92D C 0.241(2) 0.836(6) 0.302(4) 0.55(4) Uani 0.710(3) 1 d D U P G 3
H92G H 0.2379 0.7719 0.3099 0.657 Uiso 0.710(3) 1 calc R U P G 3
H92H H 0.2691 0.8477 0.3050 0.657 Uiso 0.710(3) 1 calc R U P G 3
C93D C 0.220(3) 0.854(8) 0.255(3) 0.55(4) Uani 0.710(3) 1 d D U P G 3
H93G H 0.1918 0.8423 0.2518 0.664 Uiso 0.710(3) 1 calc R U P G 3
H93H H 0.2297 0.8121 0.2344 0.664 Uiso 0.710(3) 1 calc R U P G 3
C94D C 0.226(3) 0.952(9) 0.242(2) 0.60(4) Uani 0.710(3) 1 d D U P G 3
H94G H 0.2027 0.9750 0.2218 0.719 Uiso 0.710(3) 1 calc R U P G 3
H94H H 0.2479 0.9546 0.2255 0.719 Uiso 0.710(3) 1 calc R U P G 3
C95D C 0.236(3) 1.013(6) 0.283(4) 0.58(4) Uani 0.710(3) 1 d D U P G 3
H95G H 0.2635 1.0045 0.2978 0.692 Uiso 0.710(3) 1 calc R U P G 3
H95H H 0.2323 1.0772 0.2745 0.692 Uiso 0.710(3) 1 calc R U P G 3
C90F C 0.2064(9) 0.972(3) 0.3386(12) 0.096(11) Uani 0.290(3) 1 d D U P G 4
H90K H 0.2088 0.9632 0.3706 0.115 Uiso 0.290(3) 1 calc R U P G 4
H90L H 0.1895 1.0248 0.3295 0.115 Uiso 0.290(3) 1 calc R U P G 4
C91F C 0.2472(9) 0.987(2) 0.3274(13) 0.102(12) Uani 0.290(3) 1 d D U P G 4
H91K H 0.2443 0.9999 0.2956 0.122 Uiso 0.290(3) 1 calc R U P G 4
H91L H 0.2596 1.0404 0.3438 0.122 Uiso 0.290(3) 1 calc R U P G 4
C92F C 0.2725(8) 0.905(2) 0.3396(10) 0.074(9) Uani 0.290(3) 1 d D U P G 4
H92K H 0.2767 0.8961 0.3718 0.089 Uiso 0.290(3) 1 calc R U P G 4
H92L H 0.2981 0.9165 0.3322 0.089 Uiso 0.290(3) 1 calc R U P G 4
C93F C 0.2566(9) 0.816(2) 0.3172(13) 0.105(13) Uani 0.290(3) 1 d D U P G 4
H93K H 0.2565 0.8184 0.2853 0.126 Uiso 0.290(3) 1 calc R U P G 4
H93L H 0.2730 0.7645 0.3300 0.126 Uiso 0.290(3) 1 calc R U P G 4
C94F C 0.2158(10) 0.804(2) 0.3247(15) 0.124(16) Uani 0.290(3) 1 d D U P G 4
H94K H 0.2173 0.7884 0.3560 0.149 Uiso 0.290(3) 1 calc R U P G 4
H94L H 0.2038 0.7525 0.3068 0.149 Uiso 0.290(3) 1 calc R U P G 4
C95F C 0.1891(9) 0.887(3) 0.3135(14) 0.113(13) Uani 0.290(3) 1 d D U P G 4
H95K H 0.1848 0.8991 0.2815 0.135 Uiso 0.290(3) 1 calc R U P G 4
H95L H 0.1636 0.8741 0.3209 0.135 Uiso 0.290(3) 1 calc R U P G 4
C90G C 0.477(2) 0.827(4) 0.539(2) 0.28(3) Uani 0.3551(15) 1 d D U P G -3
H90M H 0.4635 0.7739 0.5480 0.338 Uiso 0.3551(15) 1 calc R U P G -3
H90N H 0.5007 0.8363 0.5619 0.338 Uiso 0.3551(15) 1 calc R U P G -3
C91G C 0.4513(18) 0.908(4) 0.539(2) 0.31(3) Uani 0.3551(15) 1 d D U P G -3
H91M H 0.4450 0.9130 0.5690 0.374 Uiso 0.3551(15) 1 calc R U P G -3
H91N H 0.4267 0.8973 0.5182 0.374 Uiso 0.3551(15) 1 calc R U P G -3
C92G C 0.4687(15) 0.997(4) 0.5280(14) 0.24(3) Uani 0.3551(15) 1 d D U P G -3
H92M H 0.4864 1.0218 0.5542 0.290 Uiso 0.3551(15) 1 calc R U P G -3
H92N H 0.4479 1.0418 0.5181 0.290 Uiso 0.3551(15) 1 calc R U P G -3
C93G C 0.4910(19) 0.978(5) 0.4910(18) 0.30(3) Uani 0.3551(15) 1 d D U P G -3
H93M H 0.4728 0.9924 0.4631 0.359 Uiso 0.3551(15) 1 calc R U P G -3
H93N H 0.5118 1.0241 0.4943 0.359 Uiso 0.3551(15) 1 calc R U P G -3
C94G C 0.5099(18) 0.889(6) 0.4834(17) 0.26(3) Uani 0.3551(15) 1 d D U P G -3
H94M H 0.5369 0.8896 0.5002 0.317 Uiso 0.3551(15) 1 calc R U P G -3
H94N H 0.5109 0.8844 0.4519 0.317 Uiso 0.3551(15) 1 calc R U P G -3
C95G C 0.490(2) 0.804(5) 0.497(2) 0.28(3) Uani 0.3551(15) 1 d D U P G -3
H95M H 0.4669 0.7881 0.4734 0.334 Uiso 0.3551(15) 1 calc R U P G -3
H95N H 0.5076 0.7520 0.5009 0.334 Uiso 0.3551(15) 1 calc R U P G -3
C90J C 0.3293(16) 0.495(3) 0.3957(19) 0.151(13) Uani 0.290(3) 1 d D U P G 4
H90S H 0.3014 0.4870 0.3830 0.182 Uiso 0.290(3) 1 calc R U P G 4
H90T H 0.3387 0.4390 0.4120 0.182 Uiso 0.290(3) 1 calc R U P G 4
C91J C 0.3519(16) 0.512(5) 0.3591(15) 0.177(15) Uani 0.290(3) 1 d D U P G 4
H91S H 0.3491 0.5752 0.3491 0.213 Uiso 0.290(3) 1 calc R U P G 4
H91T H 0.3426 0.4719 0.3336 0.213 Uiso 0.290(3) 1 calc R U P G 4
C92J C 0.3950(16) 0.490(5) 0.380(2) 0.190(16) Uani 0.290(3) 1 d D U P G 4
H92S H 0.3979 0.4263 0.3893 0.228 Uiso 0.290(3) 1 calc R U P G 4
H92T H 0.4121 0.5029 0.3594 0.228 Uiso 0.290(3) 1 calc R U P G 4
C93J C 0.4050(14) 0.553(5) 0.421(2) 0.187(16) Uani 0.290(3) 1 d D U P G 4
H93S H 0.4055 0.5193 0.4487 0.225 Uiso 0.290(3) 1 calc R U P G 4
H93T H 0.4304 0.5829 0.4227 0.225 Uiso 0.290(3) 1 calc R U P G 4
C94J C 0.3719(13) 0.623(3) 0.414(2) 0.162(14) Uani 0.290(3) 1 d D U P G 4
H94S H 0.3657 0.6422 0.3824 0.194 Uiso 0.290(3) 1 calc R U P G 4
H94T H 0.3795 0.6775 0.4320 0.194 Uiso 0.290(3) 1 calc R U P G 4
C95J C 0.3355(10) 0.5763(19) 0.4267(12) 0.086(9) Uani 0.290(3) 1 d D U P G 4
H95S H 0.3412 0.5574 0.4579 0.103 Uiso 0.290(3) 1 calc R U P G 4
H95T H 0.3127 0.6166 0.4215 0.103 Uiso 0.290(3) 1 calc R U P G 4
C90K C 0.7123(13) 0.415(3) 0.1504(13) 0.124(11) Uani 0.290(3) 1 d D U P G 4
H90U H 0.7175 0.3517 0.1440 0.149 Uiso 0.290(3) 1 calc R U P G 4
H90V H 0.7365 0.4497 0.1513 0.149 Uiso 0.290(3) 1 calc R U P G 4
C91K C 0.6806(12) 0.4528(18) 0.1126(12) 0.103(10) Uani 0.290(3) 1 d D U P G 4
H91U H 0.6884 0.4455 0.0839 0.124 Uiso 0.290(3) 1 calc R U P G 4
H91V H 0.6558 0.4209 0.1115 0.124 Uiso 0.290(3) 1 calc R U P G 4
C92K C 0.6765(15) 0.554(2) 0.1232(13) 0.121(11) Uani 0.290(3) 1 d D U P G 4
H92U H 0.7018 0.5848 0.1257 0.145 Uiso 0.290(3) 1 calc R U P G 4
H92V H 0.6576 0.5832 0.0995 0.145 Uiso 0.290(3) 1 calc R U P G 4
C93K C 0.6628(15) 0.559(3) 0.1667(14) 0.134(12) Uani 0.290(3) 1 d D U P G 4
H93U H 0.6585 0.6234 0.1734 0.161 Uiso 0.290(3) 1 calc R U P G 4
H93V H 0.6377 0.5277 0.1637 0.161 Uiso 0.290(3) 1 calc R U P G 4
C94K C 0.6916(16) 0.518(3) 0.2047(14) 0.135(12) Uani 0.290(3) 1 d D U P G 4
H94U H 0.6804 0.5187 0.2315 0.162 Uiso 0.290(3) 1 calc R U P G 4
H94V H 0.7155 0.5550 0.2106 0.162 Uiso 0.290(3) 1 calc R U P G 4
C95K C 0.7015(17) 0.421(3) 0.1938(13) 0.137(12) Uani 0.290(3) 1 d D U P G 4
H95U H 0.7232 0.3987 0.2167 0.164 Uiso 0.290(3) 1 calc R U P G 4
H95V H 0.6788 0.3817 0.1940 0.164 Uiso 0.290(3) 1 calc R U P G 4
C90L C 0.499(2) 0.285(5) 0.0064(19) 0.119(19) Uani 0.1449(15) 1 d D U P G -4
H90I H 0.4845 0.3129 0.0275 0.143 Uiso 0.1449(15) 1 calc R U P G -4
H90J H 0.4869 0.3061 -0.0235 0.143 Uiso 0.1449(15) 1 calc R U P G -4
C91L C 0.495(2) 0.182(5) 0.0086(18) 0.118(19) Uani 0.1449(15) 1 d D U P G -4
H91I H 0.4678 0.1635 0.0056 0.141 Uiso 0.1449(15) 1 calc R U P G -4
H91J H 0.5100 0.1590 0.0370 0.141 Uiso 0.1449(15) 1 calc R U P G -4
C92L C 0.512(2) 0.143(5) -0.030(2) 0.13(2) Uani 0.1449(15) 1 d D U P G -4
H92I H 0.5097 0.0768 -0.0302 0.154 Uiso 0.1449(15) 1 calc R U P G -4
H92J H 0.4973 0.1670 -0.0579 0.154 Uiso 0.1449(15) 1 calc R U P G -4
C93L C 0.555(2) 0.170(6) -0.024(3) 0.14(2) Uani 0.1449(15) 1 d D U P G -4
H93I H 0.5697 0.1399 0.0026 0.172 Uiso 0.1449(15) 1 calc R U P G -4
H93J H 0.5648 0.1494 -0.0495 0.172 Uiso 0.1449(15) 1 calc R U P G -4
C94L C 0.561(2) 0.272(6) -0.019(3) 0.15(2) Uani 0.1449(15) 1 d D U P G -4
H94I H 0.5498 0.3021 -0.0468 0.179 Uiso 0.1449(15) 1 calc R U P G -4
H94J H 0.5890 0.2850 -0.0116 0.179 Uiso 0.1449(15) 1 calc R U P G -4
C95L C 0.542(2) 0.311(5) 0.018(2) 0.134(19) Uani 0.1449(15) 1 d D U P G -4
H95I H 0.5541 0.2851 0.0468 0.161 Uiso 0.1449(15) 1 calc R U P G -4
H95J H 0.5446 0.3770 0.0194 0.161 Uiso 0.1449(15) 1 calc R U P G -4
C90M C 0.0956(14) 0.265(4) 0.088(3) 0.195(18) Uani 0.290(3) 1 d D U P G 4
H90O H 0.0822 0.2433 0.0587 0.234 Uiso 0.290(3) 1 calc R U P G 4
H90P H 0.0957 0.2161 0.1099 0.234 Uiso 0.290(3) 1 calc R U P G 4
C91M C 0.1378(13) 0.298(5) 0.0874(16) 0.176(16) Uani 0.290(3) 1 d D U P G 4
H91O H 0.1498 0.2560 0.0694 0.211 Uiso 0.290(3) 1 calc R U P G 4
H91P H 0.1361 0.3579 0.0729 0.211 Uiso 0.290(3) 1 calc R U P G 4
C92M C 0.1644(10) 0.306(4) 0.1335(18) 0.141(15) Uani 0.290(3) 1 d D U P G 4
H92O H 0.1700 0.2466 0.1476 0.169 Uiso 0.290(3) 1 calc R U P G 4
H92P H 0.1891 0.3369 0.1321 0.169 Uiso 0.290(3) 1 calc R U P G 4
C93M C 0.1386(16) 0.365(5) 0.1574(17) 0.174(17) Uani 0.290(3) 1 d D U P G 4
H93O H 0.1542 0.4074 0.1781 0.209 Uiso 0.290(3) 1 calc R U P G 4
H93P H 0.1228 0.3268 0.1733 0.209 Uiso 0.290(3) 1 calc R U P G 4
C94M C 0.1128(17) 0.414(4) 0.118(2) 0.192(18) Uani 0.290(3) 1 d D U P G 4
H94O H 0.1274 0.4236 0.0939 0.231 Uiso 0.290(3) 1 calc R U P G 4
H94P H 0.1046 0.4738 0.1271 0.231 Uiso 0.290(3) 1 calc R U P G 4
C95M C 0.0769(13) 0.353(5) 0.102(3) 0.201(18) Uani 0.290(3) 1 d D U P G 4
H95O H 0.0626 0.3410 0.1254 0.242 Uiso 0.290(3) 1 calc R U P G 4
H95P H 0.0590 0.3798 0.0763 0.242 Uiso 0.290(3) 1 calc R U P G 4
C90N C 0.508(2) -0.105(5) 0.024(3) 0.31(3) Uani 0.3551(15) 1 d D U P G -3
H90Q H 0.5195 -0.1004 0.0558 0.371 Uiso 0.3551(15) 1 calc R U P G -3
H90R H 0.5165 -0.1632 0.0135 0.371 Uiso 0.3551(15) 1 calc R U P G -3
C91N C 0.524(2) -0.028(7) 0.000(3) 0.30(3) Uani 0.3551(15) 1 d D U P G -3
H91Q H 0.5511 -0.0156 0.0147 0.360 Uiso 0.3551(15) 1 calc R U P G -3
H91R H 0.5247 -0.0481 -0.0306 0.360 Uiso 0.3551(15) 1 calc R U P G -3
C92N C 0.501(4) 0.061(5) -0.003(4) 0.25(3) Uani 0.3551(15) 1 d D U P G -3
H92Q H 0.5189 0.1126 0.0003 0.297 Uiso 0.3551(15) 1 calc R U P G -3
H92R H 0.4834 0.0654 -0.0322 0.297 Uiso 0.3551(15) 1 calc R U P G -3
C93N C 0.478(2) 0.062(5) 0.033(2) 0.24(3) Uani 0.3551(15) 1 d D U P G -3
H93Q H 0.4608 0.1160 0.0280 0.291 Uiso 0.3551(15) 1 calc R U P G -3
H93R H 0.4961 0.0710 0.0610 0.291 Uiso 0.3551(15) 1 calc R U P G -3
C94N C 0.4521(15) -0.020(5) 0.0380(17) 0.22(3) Uani 0.3551(15) 1 d D U P G -3
H94Q H 0.4530 -0.0291 0.0698 0.263 Uiso 0.3551(15) 1 calc R U P G -3
H94R H 0.4250 -0.0048 0.0242 0.263 Uiso 0.3551(15) 1 calc R U P G -3
C95N C 0.463(2) -0.108(5) 0.019(3) 0.26(3) Uani 0.3551(15) 1 d D U P G -3
H95Q H 0.4501 -0.1121 -0.0128 0.314 Uiso 0.3551(15) 1 calc R U P G -3
H95R H 0.4546 -0.1596 0.0345 0.314 Uiso 0.3551(15) 1 calc R U P G -3
C90O C 0.4232(16) 0.158(4) 0.368(2) 0.23(2) Uani 0.3551(15) 1 d D U P G -3
H90W H 0.4324 0.1889 0.3964 0.277 Uiso 0.3551(15) 1 calc R U P G -3
H90$ H 0.4037 0.1122 0.3714 0.277 Uiso 0.3551(15) 1 calc R U P G -3
C91O C 0.4569(16) 0.117(3) 0.3501(17) 0.18(2) Uani 0.3551(15) 1 d D U P G -3
H91W H 0.4496 0.1091 0.3178 0.218 Uiso 0.3551(15) 1 calc R U P G -3
H91$ H 0.4639 0.0572 0.3636 0.218 Uiso 0.3551(15) 1 calc R U P G -3
C92O C 0.4923(13) 0.184(4) 0.3621(17) 0.19(2) Uani 0.3551(15) 1 d D U P G -3
H92W H 0.5082 0.1682 0.3912 0.226 Uiso 0.3551(15) 1 calc R U P G -3
H92$ H 0.5089 0.1796 0.3400 0.226 Uiso 0.3551(15) 1 calc R U P G -3
C93O C 0.4761(19) 0.279(4) 0.363(2) 0.26(3) Uani 0.3551(15) 1 d D U P G -3
H93W H 0.4962 0.3234 0.3592 0.313 Uiso 0.3551(15) 1 calc R U P G -3
H93$ H 0.4692 0.2904 0.3919 0.313 Uiso 0.3551(15) 1 calc R U P G -3
C94O C 0.440(2) 0.292(5) 0.326(2) 0.27(3) Uani 0.3551(15) 1 d D U P G -3
H94W H 0.4473 0.2824 0.2976 0.318 Uiso 0.3551(15) 1 calc R U P G -3
H94$ H 0.4308 0.3549 0.3272 0.318 Uiso 0.3551(15) 1 calc R U P G -3
C95O C 0.4070(15) 0.226(5) 0.3313(19) 0.23(2) Uani 0.3551(15) 1 d D U P G -3
H95W H 0.3850 0.2598 0.3391 0.280 Uiso 0.3551(15) 1 calc R U P G -3
H95$ H 0.3975 0.1939 0.3033 0.280 Uiso 0.3551(15) 1 calc R U P G -3
C90P C 0.281(5) 0.688(11) 0.249(4) 0.40(5) Uani 0.290(3) 1 d D U P G 4
H90X H 0.2874 0.7449 0.2651 0.482 Uiso 0.290(3) 1 calc R U P G 4
H90Y H 0.2648 0.6510 0.2649 0.482 Uiso 0.290(3) 1 calc R U P G 4
C91P C 0.258(4) 0.708(10) 0.202(6) 0.41(5) Uani 0.290(3) 1 d D U P G 4
H91X H 0.2700 0.7595 0.1894 0.495 Uiso 0.290(3) 1 calc R U P G 4
H91Y H 0.2310 0.7223 0.2026 0.495 Uiso 0.290(3) 1 calc R U P G 4
C92P C 0.260(4) 0.622(12) 0.174(4) 0.44(5) Uani 0.290(3) 1 d D U P G 4
H92X H 0.2406 0.6271 0.1461 0.530 Uiso 0.290(3) 1 calc R U P G 4
H92Y H 0.2539 0.5686 0.1898 0.530 Uiso 0.290(3) 1 calc R U P G 4
C93P C 0.301(5) 0.611(12) 0.163(4) 0.44(5) Uani 0.290(3) 1 d D U P G 4
H93X H 0.3061 0.5465 0.1579 0.526 Uiso 0.290(3) 1 calc R U P G 4
H93Y H 0.3026 0.6447 0.1357 0.526 Uiso 0.290(3) 1 calc R U P G 4
C94P C 0.331(3) 0.648(11) 0.202(6) 0.44(5) Uani 0.290(3) 1 d D U P G 4
H94X H 0.3557 0.6160 0.2034 0.533 Uiso 0.290(3) 1 calc R U P G 4
H94Y H 0.3351 0.7124 0.1972 0.533 Uiso 0.290(3) 1 calc R U P G 4
C95P C 0.318(5) 0.637(9) 0.247(4) 0.41(5) Uani 0.290(3) 1 d D U P G 4
H95X H 0.3144 0.5717 0.2518 0.496 Uiso 0.290(3) 1 calc R U P G 4
H95Y H 0.3394 0.6584 0.2702 0.496 Uiso 0.290(3) 1 calc R U P G 4
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Br Br -0.2901 2.4595 '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_1
_geom_angle_site_symmetry_3
N51 Zn1A N58 100.7(4) . 3
N51 Zn1A I21A 105.4(3) . .
N58 Zn1A I21A 110.0(3) 3 .
N51 Zn1A I22A 108.5(3) . .
N58 Zn1A I22A 106.7(3) 3 .
I21A Zn1A I22A 123.3(2) . .
N51 Zn1B N58 102.0(7) . 3
N51 Zn1B I21B 113.2(6) . .
N58 Zn1B I21B 112.8(6) 3 .
N51 Zn1B I22B 102.1(7) . .
N58 Zn1B I22B 100.5(6) 3 .
I21B Zn1B I22B 123.5(6) . .
N53 Zn2A N57 102.4(4) . .
N53 Zn2A I24A 107.6(3) . .
N57 Zn2A I24A 107.8(3) . .
N53 Zn2A I23A 103.9(3) . .
N57 Zn2A I23A 107.3(3) . .
I24A Zn2A I23A 125.5(2) . .
N57 Zn2B N53 98.3(10) . .
N57 Zn2B I24B 108.6(9) . .
N53 Zn2B I24B 114.2(11) . .
N57 Zn2B I23B 101.7(9) . .
N53 Zn2B I23B 107.1(9) . .
I24B Zn2B I23B 123.3(10) . .
N59 Zn3 N63 97.9(3) . .
N59 Zn3 I25B 106.7(3) . .
N63 Zn3 I25B 110.4(3) . .
N59 Zn3 I26A 110.2(2) . .
N63 Zn3 I26A 106.6(3) . .
N59 Zn3 I25A 103.9(2) . .
N63 Zn3 I25A 106.0(3) . .
I26A Zn3 I25A 128.10(18) . .
N59 Zn3 I26B 104.2(4) . .
N63 Zn3 I26B 104.9(3) . .
I25B Zn3 I26B 128.5(3) . .
N70 Zn4A N64 98.0(5) 3_455 .
N70 Zn4A I27A 108.9(4) 3_455 .
N64 Zn4A I27A 107.0(4) . .
N70 Zn4A I28A 104.0(4) 3_455 .
N64 Zn4A I28A 103.0(5) . .
I27A Zn4A I28A 131.1(5) . .
N64 Zn4B N70 103.1(7) . 3_455
N64 Zn4B I28B 117.4(7) . .
N70 Zn4B I28B 110.7(6) 3_455 .
N64 Zn4B I27B 103.5(6) . .
N70 Zn4B I27B 103.9(6) 3_455 .
I28B Zn4B I27B 116.7(7) . .
N65 Zn5 N69 101.7(3) . .
N65 Zn5 I30B 104.9(5) . .
N69 Zn5 I30B 110.9(5) . .
N65 Zn5 I29A 105.9(2) . .
N69 Zn5 I29A 111.4(2) . .
N65 Zn5 I30A 107.7(2) . .
N69 Zn5 I30A 105.2(2) . .
I29A Zn5 I30A 122.92(8) . .
N65 Zn5 I29B 103.6(4) . .
N69 Zn5 I29B 107.4(5) . .
I30B Zn5 I29B 125.6(6) . .
N71 Zn6 N52 97.8(3) . 3_444
N71 Zn6 I31B 106.1(6) . .
N52 Zn6 I31B 102.7(5) 3_444 .
N71 Zn6 I32B 103.3(3) . .
N52 Zn6 I32B 110.3(3) 3_444 .
I31B Zn6 I32B 131.6(7) . .
N71 Zn6 I32A 103.7(2) . .
N52 Zn6 I32A 107.9(2) 3_444 .
N71 Zn6 I31A 110.4(2) . .
N52 Zn6 I31A 106.2(2) 3_444 .
I32A Zn6 I31A 127.10(8) . .
C101 N51 C105 116.7(9) . .
C101 N51 Zn1B 126.5(9) . .
C105 N51 Zn1B 116.8(8) . .
C101 N51 Zn1A 119.1(7) . .
C105 N51 Zn1A 124.1(7) . .
C106 N52 C110 118.4(8) . .
C106 N52 Zn6 119.5(6) . 3_556
C110 N52 Zn6 121.8(6) . 3_556
C111 N53 C115 116.3(8) . .
C111 N53 Zn2A 119.5(6) . .
C115 N53 Zn2A 124.2(7) . .
C111 N53 Zn2B 126.4(9) . .
C115 N53 Zn2B 117.1(9) . .
C117 N54 C116 115.1(8) . .
C117 N55 C118 114.0(7) . .
C116 N56 C118 115.3(8) . .
C119 N57 C123 118.6(7) . .
C119 N57 Zn2A 121.1(7) . .
C123 N57 Zn2A 120.3(6) . .
C119 N57 Zn2B 124.9(9) . .
C123 N57 Zn2B 115.9(9) . .
C124 N58 C128 119.2(8) . .
C124 N58 Zn1B 115.1(8) . 3_445
C128 N58 Zn1B 125.6(8) . 3_445
C124 N58 Zn1A 124.1(6) . 3_445
C128 N58 Zn1A 116.7(6) . 3_445
C129 N59 C133 117.7(8) . .
C129 N59 Zn3 117.9(6) . .
C133 N59 Zn3 123.6(6) . .
C135 N60 C134 113.2(7) . .
C136 N61 C135 115.0(7) . .
C136 N62 C134 114.2(7) . .
C137 N63 C141 117.8(7) . .
C137 N63 Zn3 119.4(6) . .
C141 N63 Zn3 122.6(6) . .
C142 N64 C146 119.7(8) . .
C142 N64 Zn4B 121.4(7) . .
C146 N64 Zn4B 118.9(7) . .
C142 N64 Zn4A 125.1(7) . .
C146 N64 Zn4A 115.0(6) . .
C147 N65 C151 115.8(9) . .
C147 N65 Zn5 122.8(7) . .
C151 N65 Zn5 121.4(7) . .
C153 N66 C152 114.2(7) . .
C153 N67 C154 114.0(7) . .
C154 N68 C152 113.6(7) . .
C159 N69 C155 117.0(7) . .
C159 N69 Zn5 124.8(6) . .
C155 N69 Zn5 118.2(6) . .
C164 N70 C160 117.6(7) . .
C164 N70 Zn4B 116.3(7) . 3_545
C160 N70 Zn4B 126.0(7) . 3_545
C164 N70 Zn4A 122.7(6) . 3_545
C160 N70 Zn4A 119.6(7) . 3_545
C169 N71 C165 117.0(7) . .
C169 N71 Zn6 124.8(6) . .
C165 N71 Zn6 117.9(6) . .
C171 N72 C170 114.1(7) . .
C171 N73 C172 115.2(7) . .
C170 N74 C172 114.6(7) . .
N51 C101 C102 124.2(11) . .
N51 C101 H101 117.9 . .
C102 C101 H101 117.9 . .
C101 C102 C103 120.0(11) . .
C101 C102 H102 120.0 . .
C103 C102 H102 120.0 . .
C102 C103 C104 115.2(9) . .
C102 C103 C116 123.0(9) . .
C104 C103 C116 121.8(8) . .
C105 C104 C103 119.8(9) . .
C105 C104 H104 120.1 . .
C103 C104 H104 120.1 . .
C104 C105 N51 124.0(9) . .
C104 C105 H105 118.0 . .
N51 C105 H105 118.0 . .
N52 C106 C107 122.5(9) . .
N52 C106 H106 118.8 . .
C107 C106 H106 118.8 . .
C106 C107 C108 119.1(8) . .
C106 C107 H107 120.5 . .
C108 C107 H107 120.5 . .
C109 C108 C107 118.7(8) . .
C109 C108 C117 120.6(8) . .
C107 C108 C117 120.6(8) . .
C108 C109 C110 118.9(8) . .
C108 C109 H109 120.6 . .
C110 C109 H109 120.6 . .
N52 C110 C109 122.4(8) . .
N52 C110 H110 118.8 . .
C109 C110 H110 118.8 . .
N53 C111 C112 124.5(9) . .
N53 C111 H111 117.7 . .
C112 C111 H111 117.7 . .
C111 C112 C113 117.5(10) . .
C111 C112 H112 121.3 . .
C113 C112 H112 121.3 . .
C114 C113 C112 119.0(9) . .
C114 C113 C118 123.2(7) . .
C112 C113 C118 117.8(8) . .
C115 C114 C113 119.1(8) . .
C115 C114 H114 120.4 . .
C113 C114 H114 120.4 . .
C114 C115 N53 123.1(9) . .
C114 C115 H115 118.4 . .
N53 C115 H115 118.4 . .
N56 C116 N54 125.1(8) . .
N56 C116 C103 117.3(8) . .
N54 C116 C103 117.6(8) . .
N54 C117 N55 125.3(8) . .
N54 C117 C108 117.8(7) . .
N55 C117 C108 116.9(8) . .
N56 C118 N55 125.1(8) . .
N56 C118 C113 118.9(7) . .
N55 C118 C113 115.9(8) . .
N57 C119 C120 121.2(9) . .
N57 C119 H119 119.4 . .
C120 C119 H119 119.4 . .
C121 C120 C119 120.4(8) . .
C121 C120 H120 119.8 . .
C119 C120 H120 119.8 . .
C120 C121 C122 117.9(8) . .
C120 C121 C134 120.0(7) . .
C122 C121 C134 122.1(7) . .
C123 C122 C121 119.3(8) . .
C123 C122 H122 120.4 . .
C121 C122 H122 120.4 . .
N57 C123 C122 122.6(8) . .
N57 C123 H123 118.7 . .
C122 C123 H123 118.7 . .
N58 C124 C125 120.9(9) . .
N58 C124 H124 119.6 . .
C125 C124 H124 119.6 . .
C126 C125 C124 119.4(9) . .
C126 C125 H125 120.3 . .
C124 C125 H125 120.3 . .
C127 C126 C125 117.7(9) . .
C127 C126 C135 120.1(8) . .
C125 C126 C135 122.2(8) . .
C126 C127 C128 120.1(10) . .
C126 C127 H127 120.0 . .
C128 C127 H127 120.0 . .
N58 C128 C127 122.3(10) . .
N58 C128 H128 118.8 . .
C127 C128 H128 118.8 . .
N59 C129 C130 123.5(9) . .
N59 C129 H129 118.3 . .
C130 C129 H129 118.3 . .
C131 C130 C129 117.4(9) . .
C131 C130 H130 121.3 . .
C129 C130 H130 121.3 . .
C132 C131 C130 118.8(8) . .
C132 C131 C136 123.1(7) . .
C130 C131 C136 118.0(7) . .
C131 C132 C133 120.0(8) . .
C131 C132 H132 120.0 . .
C133 C132 H132 120.0 . .
N59 C133 C132 122.5(8) . .
N59 C133 H133 118.7 . .
C132 C133 H133 118.7 . .
N62 C134 N60 126.7(7) . .
N62 C134 C121 115.7(7) . .
N60 C134 C121 117.6(7) . .
N60 C135 N61 125.2(8) . .
N60 C135 C126 119.8(7) . .
N61 C135 C126 114.9(7) . .
N62 C136 N61 125.2(8) . .
N62 C136 C131 118.2(7) . .
N61 C136 C131 116.6(7) . .
N63 C137 C138 123.6(9) . .
N63 C137 H137 118.2 . .
C138 C137 H137 118.2 . .
C139 C138 C137 118.4(9) . .
C139 C138 H138 120.8 . .
C137 C138 H138 120.8 . .
C138 C139 C140 118.4(8) . .
C138 C139 C152 120.4(8) . .
C140 C139 C152 121.1(8) . .
C139 C140 C141 120.2(8) . .
C139 C140 H140 119.9 . .
C141 C140 H140 119.9 . .
N63 C141 C140 121.5(8) . .
N63 C141 H141 119.3 . .
C140 C141 H141 119.3 . .
N64 C142 C143 121.4(8) . .
N64 C142 H142 119.3 . .
C143 C142 H142 119.3 . .
C144 C143 C142 119.4(7) . .
C144 C143 H143 120.3 . .
C142 C143 H143 120.3 . .
C143 C144 C145 117.4(7) . .
C143 C144 C153 121.5(7) . .
C145 C144 C153 121.0(8) . .
C146 C145 C144 119.2(8) . .
C146 C145 H145 120.4 . .
C144 C145 H145 120.4 . .
N64 C146 C145 122.9(8) . .
N64 C146 H146 118.6 . .
C145 C146 H146 118.6 . .
N65 C147 C148 122.3(10) . .
N65 C147 H147 118.9 . .
C148 C147 H147 118.9 . .
C149 C148 C147 119.2(9) . .
C149 C148 H148 120.4 . .
C147 C148 H148 120.4 . .
C148 C149 C150 119.0(9) . .
C148 C149 C154 120.1(8) . .
C150 C149 C154 120.9(8) . .
C149 C150 C151 119.3(10) . .
C149 C150 H150 120.4 . .
C151 C150 H150 120.4 . .
N65 C151 C150 124.1(10) . .
N65 C151 H151 117.9 . .
C150 C151 H151 117.9 . .
N66 C152 N68 126.0(7) . .
N66 C152 C139 118.2(7) . .
N68 C152 C139 115.8(7) . .
N66 C153 N67 126.3(7) . .
N66 C153 C144 118.6(7) . .
N67 C153 C144 115.1(7) . .
N68 C154 N67 125.6(8) . .
N68 C154 C149 117.1(8) . .
N67 C154 C149 117.2(7) . .
N69 C155 C156 123.7(9) . .
N69 C155 H155 118.2 . .
C156 C155 H155 118.2 . .
C155 C156 C157 118.9(8) . .
C155 C156 H156 120.5 . .
C157 C156 H156 120.5 . .
C156 C157 C158 118.0(8) . .
C156 C157 C170 119.6(7) . .
C158 C157 C170 121.9(8) . .
C159 C158 C157 118.0(8) . .
C159 C158 H158 121.0 . .
C157 C158 H158 121.0 . .
N69 C159 C158 124.3(8) . .
N69 C159 H159 117.9 . .
C158 C159 H159 117.9 . .
N70 C160 C161 123.3(8) . .
N70 C160 H160 118.3 . .
C161 C160 H160 118.3 . .
C160 C161 C162 118.7(8) . .
C160 C161 H161 120.7 . .
C162 C161 H161 120.7 . .
C163 C162 C161 117.8(7) . .
C163 C162 C171 122.5(8) . .
C161 C162 C171 119.7(7) . .
C164 C163 C162 118.8(8) . .
C164 C163 H163 120.6 . .
C162 C163 H163 120.6 . .
N70 C164 C163 123.8(8) . .
N70 C164 H164 118.1 . .
C163 C164 H164 118.1 . .
C166 C165 N71 123.3(9) . .
C166 C165 H165 118.4 . .
N71 C165 H165 118.4 . .
C165 C166 C167 121.1(9) . .
C165 C166 H166 119.4 . .
C167 C166 H166 119.4 . .
C166 C167 C168 117.5(8) . .
C166 C167 C172 121.2(8) . .
C168 C167 C172 121.3(7) . .
C169 C168 C167 117.8(8) . .
C169 C168 H168 121.1 . .
C167 C168 H168 121.1 . .
N71 C169 C168 123.3(8) . .
N71 C169 H169 118.3 . .
C168 C169 H169 118.3 . .
N74 C170 N72 126.1(7) . .
N74 C170 C157 115.2(7) . .
N72 C170 C157 118.7(7) . .
N73 C171 N72 125.1(7) . .
N73 C171 C162 116.7(7) . .
N72 C171 C162 118.2(7) . .
N73 C172 N74 124.7(7) . .
N73 C172 C167 119.2(7) . .
N74 C172 C167 116.0(7) . .
C202 O201 C210 110.0(8) . .
O201 C202 C203 108.6(12) . .
O201 C202 C212 104.7(8) . .
C203 C202 C212 110.7(9) . .
O201 C202 H202 110.9 . .
C203 C202 H202 110.9 . .
C212 C202 H202 110.9 . .
C202 C203 C204 107.5(9) . .
C202 C203 C213 115.5(14) . .
C204 C203 C213 112.9(11) . .
C202 C203 Cl21 106.7(9) . .
C204 C203 Cl21 107.9(11) . .
C213 C203 Cl21 105.9(9) . .
C203 C204 C205 110.5(11) . .
C203 C204 H20A 109.6 . .
C205 C204 H20A 109.6 . .
C203 C204 H20B 109.6 . .
C205 C204 H20B 109.6 . .
H20A C204 H20B 108.1 . .
C204 C205 C211 117.6(9) . .
C204 C205 H20C 107.9 . .
C211 C205 H20C 107.9 . .
C204 C205 H20D 107.9 . .
C211 C205 H20D 107.9 . .
H20C C205 H20D 107.2 . .
C207 C206 C215 110.1(11) . .
C207 C206 C211 108.7(11) . .
C215 C206 C211 112.9(11) . .
C207 C206 C216 109.5(11) . .
C215 C206 C216 105.3(12) . .
C211 C206 C216 110.3(9) . .
C208 C207 C206 125.3(11) . .
C208 C207 Br21 115.1(11) . .
C206 C207 Br21 119.5(11) . .
C207 C208 C209 126.3(12) . .
C207 C208 H208 116.8 . .
C209 C208 H208 116.8 . .
O218 C209 C208 105.4(11) . .
O218 C209 C210 117.1(10) . .
C208 C209 C210 105.4(11) . .
O218 C209 H209 109.6 . .
C208 C209 H209 109.6 . .
C210 C209 H209 109.6 . .
O201 C210 C220 103.7(9) . .
O201 C210 C209 114.8(10) . .
C220 C210 C209 108.1(9) . .
O201 C210 C211 102.6(7) . .
C220 C210 C211 119.2(9) . .
C209 C210 C211 108.6(9) . .
C212 C211 C206 120.8(10) . .
C212 C211 C205 103.9(8) . .
C206 C211 C205 110.2(9) . .
C212 C211 C210 99.8(8) . .
C206 C211 C210 110.5(8) . .
C205 C211 C210 111.0(9) . .
C211 C212 C202 99.7(9) . .
C211 C212 H21A 111.8 . .
C202 C212 H21A 111.8 . .
C211 C212 H21B 111.8 . .
C202 C212 H21B 111.8 . .
H21A C212 H21B 109.6 . .
C203 C213 H21C 109.5 . .
C203 C213 H21D 109.5 . .
H21C C213 H21D 109.5 . .
C203 C213 H21E 109.5 . .
H21C C213 H21E 109.5 . .
H21D C213 H21E 109.5 . .
C206 C215 H21F 109.5 . .
C206 C215 H21G 109.5 . .
H21F C215 H21G 109.5 . .
C206 C215 H21H 109.5 . .
H21F C215 H21H 109.5 . .
H21G C215 H21H 109.5 . .
C206 C216 H21I 109.5 . .
C206 C216 H21J 109.5 . .
H21I C216 H21J 109.5 . .
C206 C216 H21K 109.5 . .
H21I C216 H21K 109.5 . .
H21J C216 H21K 109.5 . .
C219 O218 C209 114.6(13) . .
O218 C219 H21L 109.5 . .
O218 C219 H21M 109.5 . .
H21L C219 H21M 109.5 . .
O218 C219 H21N 109.5 . .
H21L C219 H21N 109.5 . .
H21M C219 H21N 109.5 . .
C210 C220 H22A 109.5 . .
C210 C220 H22B 109.5 . .
H22A C220 H22B 109.5 . .
C210 C220 H22C 109.5 . .
H22A C220 H22C 109.5 . .
H22B C220 H22C 109.5 . .
C310 O301 C302 110(2) . .
O301 C302 C303 107(3) . .
O301 C302 C312 104(2) . .
C303 C302 C312 109(3) . .
O301 C302 H302 112.1 . .
C303 C302 H302 112.1 . .
C312 C302 H302 112.1 . .
C304 C303 C313 117(3) . .
C304 C303 C302 108(2) . .
C313 C303 C302 111(3) . .
C304 C303 Cl31 108(2) . .
C313 C303 Cl31 108(3) . .
C302 C303 Cl31 104(2) . .
C303 C304 C305 106(2) . .
C303 C304 H30A 110.5 . .
C305 C304 H30A 110.5 . .
C303 C304 H30B 110.5 . .
C305 C304 H30B 110.5 . .
H30A C304 H30B 108.7 . .
C311 C305 C304 120(3) . .
C311 C305 H30C 107.4 . .
C304 C305 H30C 107.4 . .
C311 C305 H30D 107.4 . .
C304 C305 H30D 107.4 . .
H30C C305 H30D 107.0 . .
C307 C306 C311 110(2) . .
C307 C306 C315 105(3) . .
C311 C306 C315 109(3) . .
C307 C306 C316 112(3) . .
C311 C306 C316 116(3) . .
C315 C306 C316 104(3) . .
C308 C307 C306 123(2) . .
C308 C307 Br31 116(2) . .
C306 C307 Br31 120(2) . .
C307 C308 C309 128(3) . .
C307 C308 H308 115.9 . .
C309 C308 H308 115.9 . .
O318 C309 C308 112(3) . .
O318 C309 C310 114(3) . .
C308 C309 C310 99(3) . .
O318 C309 H309 110.5 . .
C308 C309 H309 110.5 . .
C310 C309 H309 110.5 . .
O301 C310 C320 106(3) . .
O301 C310 C309 113(3) . .
C320 C310 C309 106(3) . .
O301 C310 C311 103(2) . .
C320 C310 C311 121(3) . .
C309 C310 C311 109(2) . .
C312 C311 C305 103(2) . .
C312 C311 C306 122(2) . .
C305 C311 C306 111(2) . .
C312 C311 C310 99(2) . .
C305 C311 C310 110(2) . .
C306 C311 C310 112(2) . .
C311 C312 C302 101(2) . .
C311 C312 H31A 111.5 . .
C302 C312 H31A 111.5 . .
C311 C312 H31B 111.5 . .
C302 C312 H31B 111.5 . .
H31A C312 H31B 109.3 . .
C303 C313 H31C 109.5 . .
C303 C313 H31D 109.5 . .
H31C C313 H31D 109.5 . .
C303 C313 H31E 109.5 . .
H31C C313 H31E 109.5 . .
H31D C313 H31E 109.5 . .
C306 C315 H31F 109.5 . .
C306 C315 H31G 109.5 . .
H31F C315 H31G 109.5 . .
C306 C315 H31H 109.5 . .
H31F C315 H31H 109.5 . .
H31G C315 H31H 109.5 . .
C306 C316 H31I 109.5 . .
C306 C316 H31J 109.5 . .
H31I C316 H31J 109.5 . .
C306 C316 H31K 109.5 . .
H31I C316 H31K 109.5 . .
H31J C316 H31K 109.5 . .
C319 O318 C309 128(5) . .
O318 C319 H31L 109.5 . .
O318 C319 H31M 109.5 . .
H31L C319 H31M 109.5 . .
O318 C319 H31N 109.5 . .
H31L C319 H31N 109.5 . .
H31M C319 H31N 109.5 . .
C310 C320 H32A 109.5 . .
C310 C320 H32B 109.5 . .
H32A C320 H32B 109.5 . .
C310 C320 H32C 109.5 . .
H32A C320 H32C 109.5 . .
H32B C320 H32C 109.5 . .
C91A C90A C95A 105(3) . .
C91A C90A H90A 110.8 . .
C95A C90A H90A 110.8 . .
C91A C90A H90B 110.8 . .
C95A C90A H90B 110.8 . .
H90A C90A H90B 108.9 . .
C92A C91A C90A 113(3) . .
C92A C91A H91A 108.9 . .
C90A C91A H91A 108.9 . .
C92A C91A H91B 108.9 . .
C90A C91A H91B 108.9 . .
H91A C91A H91B 107.7 . .
C93A C92A C91A 118(3) . .
C93A C92A H92A 107.8 . .
C91A C92A H92A 107.8 . .
C93A C92A H92B 107.8 . .
C91A C92A H92B 107.8 . .
H92A C92A H92B 107.1 . .
C92A C93A C94A 105(3) . .
C92A C93A H93A 110.7 . .
C94A C93A H93A 110.7 . .
C92A C93A H93B 110.7 . .
C94A C93A H93B 110.7 . .
H93A C93A H93B 108.8 . .
C95A C94A C93A 109(3) . .
C95A C94A H94A 109.9 . .
C93A C94A H94A 109.9 . .
C95A C94A H94B 109.9 . .
C93A C94A H94B 109.9 . .
H94A C94A H94B 108.3 . .
C94A C95A C90A 106(3) . .
C94A C95A H95A 110.5 . .
C90A C95A H95A 110.5 . .
C94A C95A H95B 110.5 . .
C90A C95A H95B 110.5 . .
H95A C95A H95B 108.6 . .
C95B C90B C91B 90(2) . .
C95B C90B H90C 113.7 . .
C91B C90B H90C 113.7 . .
C95B C90B H90D 113.7 . .
C91B C90B H90D 113.7 . .
H90C C90B H90D 111.0 . .
C92B C91B C90B 112(3) . .
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 117(3) . .
C91B C92B H92C 108.0 . .
C93B C92B H92C 108.0 . .
C91B C92B H92D 108.0 . .
C93B C92B H92D 108.0 . .
H92C C92B H92D 107.2 . .
C92B C93B C94B 92(2) . .
C92B C93B H93C 113.3 . .
C94B C93B H93C 113.3 . .
C92B C93B H93D 113.3 . .
C94B C93B H93D 113.3 . .
H93C C93B H93D 110.7 . .
C95B C94B C93B 118(3) . .
C95B C94B H94C 107.7 . .
C93B C94B H94C 107.7 . .
C95B C94B H94D 107.7 . .
C93B C94B H94D 107.7 . .
H94C C94B H94D 107.1 . .
C94B C95B C90B 105(3) . .
C94B C95B H95C 110.6 . .
C90B C95B H95C 110.6 . .
C94B C95B H95D 110.6 . .
C90B C95B H95D 110.6 . .
H95C C95B H95D 108.8 . .
C95C C90C C91C 89.7(18) . .
C95C C90C H90E 113.7 . .
C91C C90C H90E 113.7 . .
C95C C90C H90F 113.7 . .
C91C C90C H90F 113.7 . .
H90E C90C H90F 110.9 . .
C92C C91C C90C 114(3) . .
C92C C91C H91E 108.6 . .
C90C C91C H91E 108.6 . .
C92C C91C H91F 108.6 . .
C90C C91C H91F 108.6 . .
H91E C91C H91F 107.6 . .
C91C C92C C93C 112(3) . .
C91C C92C H92E 109.2 . .
C93C C92C H92E 109.2 . .
C91C C92C H92F 109.2 . .
C93C C92C H92F 109.1 . .
H92E C92C H92F 107.9 . .
C94C C93C C92C 97(2) . .
C94C C93C H93E 112.3 . .
C92C C93C H93E 112.3 . .
C94C C93C H93F 112.3 . .
C92C C93C H93F 112.3 . .
H93E C93C H93F 109.9 . .
C93C C94C C95C 105(3) . .
C93C C94C H94E 110.8 . .
C95C C94C H94E 110.8 . .
C93C C94C H94F 110.8 . .
C95C C94C H94F 110.8 . .
H94E C94C H94F 108.9 . .
C90C C95C C94C 108(3) . .
C90C C95C H95E 110.0 . .
C94C C95C H95E 110.0 . .
C90C C95C H95F 110.0 . .
C94C C95C H95F 110.0 . .
H95E C95C H95F 108.4 . .
C91D C90D C95D 105(4) . .
C91D C90D H90G 110.8 . .
C95D C90D H90G 110.8 . .
C91D C90D H90H 110.8 . .
C95D C90D H90H 110.8 . .
H90G C90D H90H 108.9 . .
C90D C91D C92D 114(3) . .
C90D C91D H91G 108.7 . .
C92D C91D H91G 108.7 . .
C90D C91D H91H 108.7 . .
C92D C91D H91H 108.7 . .
H91G C91D H91H 107.6 . .
C91D C92D C93D 110(4) . .
C91D C92D H92G 109.6 . .
C93D C92D H92G 109.6 . .
C91D C92D H92H 109.6 . .
C93D C92D H92H 109.6 . .
H92G C92D H92H 108.1 . .
C92D C93D C94D 110(4) . .
C92D C93D H93G 109.7 . .
C94D C93D H93G 109.7 . .
C92D C93D H93H 109.7 . .
C94D C93D H93H 109.7 . .
H93G C93D H93H 108.2 . .
C93D C94D C95D 111(3) . .
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 . .
C90D C95D C94D 109(4) . .
C90D C95D H95G 109.9 . .
C94D C95D H95G 109.9 . .
C90D C95D H95H 109.9 . .
C94D C95D H95H 109.9 . .
H95G C95D H95H 108.3 . .
C95F C90F C91F 107(2) . .
C95F C90F H90K 110.3 . .
C91F C90F H90K 110.3 . .
C95F C90F H90L 110.3 . .
C91F C90F H90L 110.3 . .
H90K C90F H90L 108.5 . .
C92F C91F C90F 110(2) . .
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 116(2) . .
C91F C92F H92K 108.3 . .
C93F C92F H92K 108.3 . .
C91F C92F H92L 108.3 . .
C93F C92F H92L 108.3 . .
H92K C92F H92L 107.4 . .
C94F C93F C92F 107(2) . .
C94F C93F H93K 110.2 . .
C92F C93F H93K 110.2 . .
C94F C93F H93L 110.2 . .
C92F C93F H93L 110.2 . .
H93K C93F H93L 108.5 . .
C93F C94F C95F 115(3) . .
C93F C94F H94K 108.4 . .
C95F C94F H94K 108.4 . .
C93F C94F H94L 108.4 . .
C95F C94F H94L 108.4 . .
H94K C94F H94L 107.5 . .
C90F C95F C94F 112(3) . .
C90F C95F H95K 109.2 . .
C94F C95F H95K 109.2 . .
C90F C95F H95L 109.2 . .
C94F C95F H95L 109.2 . .
H95K C95F H95L 107.9 . .
C91G C90G C95G 118(4) . .
C91G C90G H90M 107.8 . .
C95G C90G H90M 107.8 . .
C91G C90G H90N 107.8 . .
C95G C90G H90N 107.8 . .
H90M C90G H90N 107.1 . .
C90G C91G C92G 115(4) . .
C90G C91G H91M 108.6 . .
C92G C91G H91M 108.6 . .
C90G C91G H91N 108.6 . .
C92G C91G H91N 108.6 . .
H91M C91G H91N 107.6 . .
C91G C92G C93G 107(3) . .
C91G C92G H92M 110.2 . .
C93G C92G H92M 110.2 . .
C91G C92G H92N 110.2 . .
C93G C92G H92N 110.2 . .
H92M C92G H92N 108.5 . .
C94G C93G C92G 125(3) . .
C94G C93G H93M 106.0 . .
C92G C93G H93M 106.0 . .
C94G C93G H93N 106.0 . .
C92G C93G H93N 106.0 . .
H93M C93G H93N 106.3 . .
C93G C94G C95G 115(3) . .
C93G C94G H94M 108.4 . .
C95G C94G H94M 108.4 . .
C93G C94G H94N 108.4 . .
C95G C94G H94N 108.4 . .
H94M C94G H94N 107.5 . .
C90G C95G C94G 106(3) . .
C90G C95G H95M 110.5 . .
C94G C95G H95M 110.5 . .
C90G C95G H95N 110.5 . .
C94G C95G H95N 110.5 . .
H95M C95G H95N 108.7 . .
C95J C90J C91J 108(3) . .
C95J C90J H90S 110.2 . .
C91J C90J H90S 110.2 . .
C95J C90J H90T 110.2 . .
C91J C90J H90T 110.2 . .
H90S C90J H90T 108.5 . .
C90J C91J C92J 105(3) . .
C90J C91J H91S 110.7 . .
C92J C91J H91S 110.7 . .
C90J C91J H91T 110.7 . .
C92J C91J H91T 110.7 . .
H91S C91J H91T 108.8 . .
C93J C92J C91J 105(3) . .
C93J C92J H92S 110.7 . .
C91J C92J H92S 110.7 . .
C93J C92J H92T 110.7 . .
C91J C92J H92T 110.7 . .
H92S C92J H92T 108.8 . .
C94J C93J C92J 104(3) . .
C94J C93J H93S 111.0 . .
C92J C93J H93S 111.0 . .
C94J C93J H93T 111.0 . .
C92J C93J H93T 111.0 . .
H93S C93J H93T 109.0 . .
C93J C94J C95J 107(3) . .
C93J C94J H94S 110.4 . .
C95J C94J H94S 110.4 . .
C93J C94J H94T 110.4 . .
C95J C94J H94T 110.4 . .
H94S C94J H94T 108.6 . .
C90J C95J C94J 102(3) . .
C90J C95J H95S 111.4 . .
C94J C95J H95S 111.4 . .
C90J C95J H95T 111.4 . .
C94J C95J H95T 111.4 . .
H95S C95J H95T 109.2 . .
C95K C90K C91K 113(3) . .
C95K C90K H90U 109.0 . .
C91K C90K H90U 109.0 . .
C95K C90K H90V 109.0 . .
C91K C90K H90V 109.0 . .
H90U C90K H90V 107.8 . .
C92K C91K C90K 106(3) . .
C92K C91K H91U 110.6 . .
C90K C91K H91U 110.6 . .
C92K C91K H91V 110.6 . .
C90K C91K H91V 110.6 . .
H91U C91K H91V 108.7 . .
C93K C92K C91K 107(2) . .
C93K C92K H92U 110.2 . .
C91K C92K H92U 110.2 . .
C93K C92K H92V 110.2 . .
C91K C92K H92V 110.2 . .
H92U C92K H92V 108.5 . .
C94K C93K C92K 113(3) . .
C94K C93K H93U 109.1 . .
C92K C93K H93U 109.1 . .
C94K C93K H93V 109.1 . .
C92K C93K H93V 109.1 . .
H93U C93K H93V 107.8 . .
C93K C94K C95K 111(3) . .
C93K C94K H94U 109.5 . .
C95K C94K H94U 109.5 . .
C93K C94K H94V 109.5 . .
C95K C94K H94V 109.5 . .
H94U C94K H94V 108.1 . .
C90K C95K C94K 111(3) . .
C90K C95K H95U 109.4 . .
C94K C95K H95U 109.4 . .
C90K C95K H95V 109.4 . .
C94K C95K H95V 109.4 . .
H95U C95K H95V 108.0 . .
C91L C90L C95L 109(4) . .
C91L C90L H90I 110.0 . .
C95L C90L H90I 110.0 . .
C91L C90L H90J 110.0 . .
C95L C90L H90J 110.0 . .
H90I C90L H90J 108.4 . .
C90L C91L C92L 107(3) . .
C90L C91L H91I 110.3 . .
C92L C91L H91I 110.3 . .
C90L C91L H91J 110.3 . .
C92L C91L H91J 110.3 . .
H91I C91L H91J 108.6 . .
C93L C92L C91L 109(4) . .
C93L C92L H92I 109.8 . .
C91L C92L H92I 109.8 . .
C93L C92L H92J 109.8 . .
C91L C92L H92J 109.8 . .
H92I C92L H92J 108.3 . .
C94L C93L C92L 113(4) . .
C94L C93L H93I 109.0 . .
C92L C93L H93I 109.0 . .
C94L C93L H93J 109.0 . .
C92L C93L H93J 109.0 . .
H93I C93L H93J 107.8 . .
C93L C94L C95L 112(4) . .
C93L C94L H94I 109.3 . .
C95L C94L H94I 109.3 . .
C93L C94L H94J 109.3 . .
C95L C94L H94J 109.3 . .
H94I C94L H94J 108.0 . .
C90L C95L C94L 107(3) . .
C90L C95L H95I 110.3 . .
C94L C95L H95I 110.3 . .
C90L C95L H95J 110.3 . .
C94L C95L H95J 110.3 . .
H95I C95L H95J 108.6 . .
C95M C90M C91M 101(3) . .
C95M C90M H90O 111.6 . .
C91M C90M H90O 111.6 . .
C95M C90M H90P 111.6 . .
C91M C90M H90P 111.6 . .
H90O C90M H90P 109.4 . .
C92M C91M C90M 114(3) . .
C92M C91M H91O 108.7 . .
C90M C91M H91O 108.7 . .
C92M C91M H91P 108.7 . .
C90M C91M H91P 108.7 . .
H91O C91M H91P 107.6 . .
C93M C92M C91M 100(3) . .
C93M C92M H92O 111.7 . .
C91M C92M H92O 111.7 . .
C93M C92M H92P 111.7 . .
C91M C92M H92P 111.7 . .
H92O C92M H92P 109.5 . .
C92M C93M C94M 101(3) . .
C92M C93M H93O 111.6 . .
C94M C93M H93O 111.6 . .
C92M C93M H93P 111.6 . .
C94M C93M H93P 111.6 . .
H93O C93M H93P 109.4 . .
C93M C94M C95M 106(3) . .
C93M C94M H94O 110.5 . .
C95M C94M H94O 110.5 . .
C93M C94M H94P 110.5 . .
C95M C94M H94P 110.5 . .
H94O C94M H94P 108.7 . .
C90M C95M C94M 103(3) . .
C90M C95M H95O 111.3 . .
C94M C95M H95O 111.3 . .
C90M C95M H95P 111.3 . .
C94M C95M H95P 111.3 . .
H95O C95M H95P 109.2 . .
C91N C90N C95N 116(4) . .
C91N C90N H90Q 108.4 . .
C95N C90N H90Q 108.4 . .
C91N C90N H90R 108.4 . .
C95N C90N H90R 108.4 . .
H90Q C90N H90R 107.5 . .
C92N C91N C90N 115(3) . .
C92N C91N H91Q 108.6 . .
C90N C91N H91Q 108.6 . .
C92N C91N H91R 108.6 . .
C90N C91N H91R 108.6 . .
H91Q C91N H91R 107.6 . .
C93N C92N C91N 109(4) . .
C93N C92N H92Q 109.8 . .
C91N C92N H92Q 109.8 . .
C93N C92N H92R 109.8 . .
C91N C92N H92R 109.8 . .
H92Q C92N H92R 108.2 . .
C92N C93N C94N 119(4) . .
C92N C93N H93Q 107.6 . .
C94N C93N H93Q 107.6 . .
C92N C93N H93R 107.6 . .
C94N C93N H93R 107.6 . .
H93Q C93N H93R 107.0 . .
C95N C94N C93N 116(3) . .
C95N C94N H94Q 108.3 . .
C93N C94N H94Q 108.3 . .
C95N C94N H94R 108.3 . .
C93N C94N H94R 108.3 . .
H94Q C94N H94R 107.4 . .
C94N C95N C90N 105(3) . .
C94N C95N H95Q 110.7 . .
C90N C95N H95Q 110.7 . .
C94N C95N H95R 110.7 . .
C90N C95N H95R 110.7 . .
H95Q C95N H95R 108.8 . .
C91O C90O C95O 101(3) . .
C91O C90O H90W 111.5 . .
C95O C90O H90W 111.5 . .
C91O C90O H90$ 111.5 . .
C95O C90O H90$ 111.5 . .
H90W C90O H90$ 109.3 . .
C90O C91O C92O 107(3) . .
C90O C91O H91W 110.3 . .
C92O C91O H91W 110.3 . .
C90O C91O H91$ 110.3 . .
C92O C91O H91$ 110.3 . .
H91W C91O H91$ 108.5 . .
C93O C92O C91O 108(3) . .
C93O C92O H92W 110.1 . .
C91O C92O H92W 110.1 . .
C93O C92O H92$ 110.1 . .
C91O C92O H92$ 110.1 . .
H92W C92O H92$ 108.5 . .
C92O C93O C94O 111(4) . .
C92O C93O H93W 109.4 . .
C94O C93O H93W 109.4 . .
C92O C93O H93$ 109.4 . .
C94O C93O H93$ 109.4 . .
H93W C93O H93$ 108.0 . .
C93O C94O C95O 112(3) . .
C93O C94O H94W 109.2 . .
C95O C94O H94W 109.2 . .
C93O C94O H94$ 109.2 . .
C95O C94O H94$ 109.2 . .
H94W C94O H94$ 107.9 . .
C90O C95O C94O 108(3) . .
C90O C95O H95W 110.1 . .
C94O C95O H95W 110.1 . .
C90O C95O H95$ 110.1 . .
C94O C95O H95$ 110.1 . .
H95W C95O H95$ 108.4 . .
C95P C90P C91P 110(3) . .
C95P C90P H90X 109.8 . .
C91P C90P H90X 109.8 . .
C95P C90P H90Y 109.8 . .
C91P C90P H90Y 109.8 . .
H90X C90P H90Y 108.2 . .
C90P C91P C92P 108(4) . .
C90P C91P H91X 110.1 . .
C92P C91P H91X 110.1 . .
C90P C91P H91Y 110.1 . .
C92P C91P H91Y 110.1 . .
H91X C91P H91Y 108.4 . .
C91P C92P C93P 111(4) . .
C91P C92P H92X 109.4 . .
C93P C92P H92X 109.4 . .
C91P C92P H92Y 109.4 . .
C93P C92P H92Y 109.4 . .
H92X C92P H92Y 108.0 . .
C94P C93P C92P 108(3) . .
C94P C93P H93X 110.2 . .
C92P C93P H93X 110.2 . .
C94P C93P H93Y 110.2 . .
C92P C93P H93Y 110.2 . .
H93X C93P H93Y 108.5 . .
C95P C94P C93P 114(4) . .
C95P C94P H94X 108.8 . .
C93P C94P H94X 108.8 . .
C95P C94P H94Y 108.8 . .
C93P C94P H94Y 108.8 . .
H94X C94P H94Y 107.7 . .
C90P C95P C94P 113(4) . .
C90P C95P H95X 108.9 . .
C94P C95P H95X 108.9 . .
C90P C95P H95Y 108.9 . .
C94P C95P H95Y 108.9 . .
H95X C95P H95Y 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A N51 2.073(9) .
Zn1A N58 2.097(9) 3
Zn1A I21A 2.528(5) .
Zn1A I22A 2.544(4) .
Zn1B N51 2.064(16) .
Zn1B N58 2.067(14) 3
Zn1B I21B 2.528(14) .
Zn1B I22B 2.601(13) .
Zn2A N53 2.051(9) .
Zn2A N57 2.063(8) .
Zn2A I24A 2.524(4) .
Zn2A I23A 2.542(5) .
Zn2B N57 2.11(2) .
Zn2B N53 2.13(2) .
Zn2B I24B 2.49(2) .
Zn2B I23B 2.56(3) .
Zn3 N59 2.072(7) .
Zn3 N63 2.080(7) .
Zn3 I25B 2.468(8) .
Zn3 I26A 2.491(5) .
Zn3 I25A 2.579(5) .
Zn3 I26B 2.595(8) .
Zn4A N70 2.088(12) 3_455
Zn4A N64 2.130(12) .
Zn4A I27A 2.548(10) .
Zn4A I28A 2.596(10) .
Zn4B N64 2.019(16) .
Zn4B N70 2.045(15) 3_455
Zn4B I28B 2.439(14) .
Zn4B I27B 2.537(14) .
Zn5 N65 2.047(7) .
Zn5 N69 2.078(7) .
Zn5 I30B 2.456(15) .
Zn5 I29A 2.539(2) .
Zn5 I30A 2.565(2) .
Zn5 I29B 2.576(15) .
Zn6 N71 2.082(6) .
Zn6 N52 2.088(7) 3_444
Zn6 I31B 2.54(2) .
Zn6 I32B 2.540(8) .
Zn6 I32A 2.541(3) .
Zn6 I31A 2.545(2) .
N51 C101 1.286(14) .
N51 C105 1.341(13) .
N52 C106 1.333(12) .
N52 C110 1.350(11) .
N52 Zn6 2.088(7) 3_556
N53 C111 1.296(13) .
N53 C115 1.373(11) .
N54 C117 1.323(11) .
N54 C116 1.347(11) .
N55 C117 1.344(11) .
N55 C118 1.349(11) .
N56 C116 1.315(11) .
N56 C118 1.335(11) .
N57 C119 1.330(11) .
N57 C123 1.340(12) .
N58 C124 1.309(12) .
N58 C128 1.313(13) .
N58 Zn1B 2.067(14) 3_445
N58 Zn1A 2.097(9) 3_445
N59 C129 1.327(13) .
N59 C133 1.328(10) .
N60 C135 1.332(10) .
N60 C134 1.344(11) .
N61 C136 1.331(11) .
N61 C135 1.341(10) .
N62 C136 1.325(10) .
N62 C134 1.329(10) .
N63 C137 1.322(13) .
N63 C141 1.347(12) .
N64 C142 1.311(10) .
N64 C146 1.329(12) .
N65 C147 1.331(12) .
N65 C151 1.339(13) .
N66 C153 1.315(10) .
N66 C152 1.337(10) .
N67 C153 1.331(10) .
N67 C154 1.346(11) .
N68 C154 1.334(11) .
N68 C152 1.340(11) .
N69 C159 1.335(11) .
N69 C155 1.340(11) .
N70 C164 1.324(12) .
N70 C160 1.344(10) .
N70 Zn4B 2.045(15) 3_545
N70 Zn4A 2.088(12) 3_545
N71 C169 1.315(10) .
N71 C165 1.344(13) .
N72 C171 1.340(11) .
N72 C170 1.344(10) .
N73 C171 1.328(10) .
N73 C172 1.336(9) .
N74 C170 1.316(10) .
N74 C172 1.346(10) .
C101 C102 1.350(17) .
C101 H101 0.9500 .
C102 C103 1.391(15) .
C102 H102 0.9500 .
C103 C104 1.393(13) .
C103 C116 1.473(13) .
C104 C105 1.327(14) .
C104 H104 0.9500 .
C105 H105 0.9500 .
C106 C107 1.372(14) .
C106 H106 0.9500 .
C107 C108 1.398(12) .
C107 H107 0.9500 .
C108 C109 1.371(12) .
C108 C117 1.492(11) .
C109 C110 1.382(12) .
C109 H109 0.9500 .
C110 H110 0.9500 .
C111 C112 1.372(14) .
C111 H111 0.9500 .
C112 C113 1.397(12) .
C112 H112 0.9500 .
C113 C114 1.355(12) .
C113 C118 1.501(12) .
C114 C115 1.350(13) .
C114 H114 0.9500 .
C115 H115 0.9500 .
C119 C120 1.395(12) .
C119 H119 0.9500 .
C120 C121 1.357(13) .
C120 H120 0.9500 .
C121 C122 1.390(11) .
C121 C134 1.507(10) .
C122 C123 1.368(11) .
C122 H122 0.9500 .
C123 H123 0.9500 .
C124 C125 1.428(14) .
C124 H124 0.9500 .
C125 C126 1.370(12) .
C125 H125 0.9500 .
C126 C127 1.345(13) .
C126 C135 1.496(12) .
C127 C128 1.401(14) .
C127 H127 0.9500 .
C128 H128 0.9500 .
C129 C130 1.409(13) .
C129 H129 0.9500 .
C130 C131 1.383(11) .
C130 H130 0.9500 .
C131 C132 1.363(12) .
C131 C136 1.488(11) .
C132 C133 1.384(11) .
C132 H132 0.9500 .
C133 H133 0.9500 .
C137 C138 1.403(13) .
C137 H137 0.9500 .
C138 C139 1.369(12) .
C138 H138 0.9500 .
C139 C140 1.374(12) .
C139 C152 1.489(11) .
C140 C141 1.393(12) .
C140 H140 0.9500 .
C141 H141 0.9500 .
C142 C143 1.406(12) .
C142 H142 0.9500 .
C143 C144 1.388(12) .
C143 H143 0.9500 .
C144 C145 1.394(11) .
C144 C153 1.473(11) .
C145 C146 1.370(12) .
C145 H145 0.9500 .
C146 H146 0.9500 .
C147 C148 1.416(14) .
C147 H147 0.9500 .
C148 C149 1.341(13) .
C148 H148 0.9500 .
C149 C150 1.355(13) .
C149 C154 1.510(12) .
C150 C151 1.367(15) .
C150 H150 0.9500 .
C151 H151 0.9500 .
C155 C156 1.370(13) .
C155 H155 0.9500 .
C156 C157 1.393(12) .
C156 H156 0.9500 .
C157 C158 1.405(11) .
C157 C170 1.489(11) .
C158 C159 1.373(12) .
C158 H158 0.9500 .
C159 H159 0.9500 .
C160 C161 1.357(11) .
C160 H160 0.9500 .
C161 C162 1.412(12) .
C161 H161 0.9500 .
C162 C163 1.383(10) .
C162 C171 1.479(10) .
C163 C164 1.372(11) .
C163 H163 0.9500 .
C164 H164 0.9500 .
C165 C166 1.326(13) .
C165 H165 0.9500 .
C166 C167 1.354(12) .
C166 H166 0.9500 .
C167 C168 1.396(13) .
C167 C172 1.499(10) .
C168 C169 1.386(10) .
C168 H168 0.9500 .
C169 H169 0.9500 .
O201 C202 1.448(14) .
O201 C210 1.453(13) .
C202 C203 1.499(19) .
C202 C212 1.543(17) .
C202 H202 1.0000 .
C203 C204 1.51(2) .
C203 C213 1.527(19) .
C203 Cl21 1.822(13) .
C204 C205 1.536(16) .
C204 H20A 0.9900 .
C204 H20B 0.9900 .
C205 C211 1.544(15) .
C205 H20C 0.9900 .
C205 H20D 0.9900 .
C206 C207 1.48(2) .
C206 C215 1.516(19) .
C206 C211 1.544(15) .
C206 C216 1.571(17) .
C207 C208 1.32(2) .
C207 Br21 1.900(11) .
C208 C209 1.51(2) .
C208 H208 0.9500 .
C209 O218 1.413(16) .
C209 C210 1.533(16) .
C209 H209 1.0000 .
C210 C220 1.528(15) .
C210 C211 1.566(14) .
C211 C212 1.517(15) .
C212 H21A 0.9900 .
C212 H21B 0.9900 .
C213 H21C 0.9800 .
C213 H21D 0.9800 .
C213 H21E 0.9800 .
C215 H21F 0.9800 .
C215 H21G 0.9800 .
C215 H21H 0.9800 .
C216 H21I 0.9800 .
C216 H21J 0.9800 .
C216 H21K 0.9800 .
O218 C219 1.40(3) .
C219 H21L 0.9800 .
C219 H21M 0.9800 .
C219 H21N 0.9800 .
C220 H22A 0.9800 .
C220 H22B 0.9800 .
C220 H22C 0.9800 .
O301 C310 1.45(3) .
O301 C302 1.45(3) .
C302 C303 1.51(3) .
C302 C312 1.54(3) .
C302 H302 1.0000 .
C303 C304 1.51(3) .
C303 C313 1.51(3) .
C303 Cl31 1.81(2) .
C304 C305 1.56(3) .
C304 H30A 0.9900 .
C304 H30B 0.9900 .
C305 C311 1.54(3) .
C305 H30C 0.9900 .
C305 H30D 0.9900 .
C306 C307 1.49(3) .
C306 C311 1.54(3) .
C306 C315 1.54(3) .
C306 C316 1.57(3) .
C307 C308 1.34(3) .
C307 Br31 1.89(2) .
C308 C309 1.52(3) .
C308 H308 0.9500 .
C309 O318 1.41(3) .
C309 C310 1.55(3) .
C309 H309 1.0000 .
C310 C320 1.52(3) .
C310 C311 1.57(3) .
C311 C312 1.51(3) .
C312 H31A 0.9900 .
C312 H31B 0.9900 .
C313 H31C 0.9800 .
C313 H31D 0.9800 .
C313 H31E 0.9800 .
C315 H31F 0.9800 .
C315 H31G 0.9800 .
C315 H31H 0.9800 .
C316 H31I 0.9800 .
C316 H31J 0.9800 .
C316 H31K 0.9800 .
O318 C319 1.37(4) .
C319 H31L 0.9800 .
C319 H31M 0.9800 .
C319 H31N 0.9800 .
C320 H32A 0.9800 .
C320 H32B 0.9800 .
C320 H32C 0.9800 .
C90A C91A 1.57(3) .
C90A C95A 1.57(3) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.51(3) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.47(3) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C93A C94A 1.55(3) .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C94A C95A 1.53(3) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
C90B C95B 1.56(3) .
C90B C91B 1.60(3) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C91B C92B 1.53(3) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B C93B 1.53(3) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B C94B 1.57(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 1.54(2) .
C90C C91C 1.62(3) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C91C C92C 1.54(3) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C92C C93C 1.58(3) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C93C C94C 1.54(3) .
C93C H93E 0.9900 .
C93C H93F 0.9900 .
C94C C95C 1.59(3) .
C94C H94E 0.9900 .
C94C H94F 0.9900 .
C95C H95E 0.9900 .
C95C H95F 0.9900 .
C90D C91D 1.54(3) .
C90D C95D 1.54(3) .
C90D H90G 0.9900 .
C90D H90H 0.9900 .
C91D C92D 1.54(3) .
C91D H91G 0.9900 .
C91D H91H 0.9900 .
C92D C93D 1.54(3) .
C92D H92G 0.9900 .
C92D H92H 0.9900 .
C93D C94D 1.55(3) .
C93D H93G 0.9900 .
C93D H93H 0.9900 .
C94D C95D 1.55(3) .
C94D H94G 0.9900 .
C94D H94H 0.9900 .
C95D H95G 0.9900 .
C95D H95H 0.9900 .
C90F C95F 1.54(3) .
C90F C91F 1.56(3) .
C90F H90K 0.9900 .
C90F H90L 0.9900 .
C91F C92F 1.52(3) .
C91F H91K 0.9900 .
C91F H91L 0.9900 .
C92F C93F 1.54(3) .
C92F H92K 0.9900 .
C92F H92L 0.9900 .
C93F C94F 1.51(3) .
C93F H93K 0.9900 .
C93F H93L 0.9900 .
C94F C95F 1.55(3) .
C94F H94K 0.9900 .
C94F H94L 0.9900 .
C95F H95K 0.9900 .
C95F H95L 0.9900 .
C90G C91G 1.50(3) .
C90G C95G 1.51(3) .
C90G H90M 0.9900 .
C90G H90N 0.9900 .
C91G C92G 1.53(3) .
C91G H91M 0.9900 .
C91G H91N 0.9900 .
C92G C93G 1.54(3) .
C92G H92M 0.9900 .
C92G H92N 0.9900 .
C93G C94G 1.52(3) .
C93G H93M 0.9900 .
C93G H93N 0.9900 .
C94G C95G 1.55(3) .
C94G H94M 0.9900 .
C94G H94N 0.9900 .
C95G H95M 0.9900 .
C95G H95N 0.9900 .
C90J C95J 1.54(3) .
C90J C91J 1.54(3) .
C90J H90S 0.9900 .
C90J H90T 0.9900 .
C91J C92J 1.56(3) .
C91J H91S 0.9900 .
C91J H91T 0.9900 .
C92J C93J 1.56(3) .
C92J H92S 0.9900 .
C92J H92T 0.9900 .
C93J C94J 1.55(3) .
C93J H93S 0.9900 .
C93J H93T 0.9900 .
C94J C95J 1.58(3) .
C94J H94S 0.9900 .
C94J H94T 0.9900 .
C95J H95S 0.9900 .
C95J H95T 0.9900 .
C90K C95K 1.48(3) .
C90K C91K 1.55(3) .
C90K H90U 0.9900 .
C90K H90V 0.9900 .
C91K C92K 1.55(2) .
C91K H91U 0.9900 .
C91K H91V 0.9900 .
C92K C93K 1.53(3) .
C92K H92U 0.9900 .
C92K H92V 0.9900 .
C93K C94K 1.52(3) .
C93K H93U 0.9900 .
C93K H93V 0.9900 .
C94K C95K 1.54(3) .
C94K H94U 0.9900 .
C94K H94V 0.9900 .
C95K H95U 0.9900 .
C95K H95V 0.9900 .
C90L C91L 1.53(3) .
C90L C95L 1.54(3) .
C90L H90I 0.9900 .
C90L H90J 0.9900 .
C91L C92L 1.54(3) .
C91L H91I 0.9900 .
C91L H91J 0.9900 .
C92L C93L 1.53(3) .
C92L H92I 0.9900 .
C92L H92J 0.9900 .
C93L C94L 1.53(3) .
C93L H93I 0.9900 .
C93L H93J 0.9900 .
C94L C95L 1.54(3) .
C94L H94I 0.9900 .
C94L H94J 0.9900 .
C95L H95I 0.9900 .
C95L H95J 0.9900 .
C90M C95M 1.56(3) .
C90M C91M 1.57(3) .
C90M H90O 0.9900 .
C90M H90P 0.9900 .
C91M C92M 1.55(3) .
C91M H91O 0.9900 .
C91M H91P 0.9900 .
C92M C93M 1.55(3) .
C92M H92O 0.9900 .
C92M H92P 0.9900 .
C93M C94M 1.56(3) .
C93M H93O 0.9900 .
C93M H93P 0.9900 .
C94M C95M 1.56(3) .
C94M H94O 0.9900 .
C94M H94P 0.9900 .
C95M H95O 0.9900 .
C95M H95P 0.9900 .
C90N C91N 1.55(3) .
C90N C95N 1.57(3) .
C90N H90Q 0.9900 .
C90N H90R 0.9900 .
C91N C92N 1.54(3) .
C91N H91Q 0.9900 .
C91N H91R 0.9900 .
C92N C93N 1.51(3) .
C92N H92Q 0.9900 .
C92N H92R 0.9900 .
C93N C94N 1.54(3) .
C93N H93Q 0.9900 .
C93N H93R 0.9900 .
C94N C95N 1.52(3) .
C94N H94Q 0.9900 .
C94N H94R 0.9900 .
C95N H95Q 0.9900 .
C95N H95R 0.9900 .
C90O C91O 1.54(3) .
C90O C95O 1.54(3) .
C90O H90W 0.9900 .
C90O H90$ 0.9900 .
C91O C92O 1.58(3) .
C91O H91W 0.9900 .
C91O H91$ 0.9900 .
C92O C93O 1.53(3) .
C92O H92W 0.9900 .
C92O H92$ 0.9900 .
C93O C94O 1.53(3) .
C93O H93W 0.9900 .
C93O H93$ 0.9900 .
C94O C95O 1.56(3) .
C94O H94W 0.9900 .
C94O H94$ 0.9900 .
C95O H95W 0.9900 .
C95O H95$ 0.9900 .
C90P C95P 1.53(3) .
C90P C91P 1.54(3) .
C90P H90X 0.9900 .
C90P H90Y 0.9900 .
C91P C92P 1.55(3) .
C91P H91X 0.9900 .
C91P H91Y 0.9900 .
C92P C93P 1.55(3) .
C92P H92X 0.9900 .
C92P H92Y 0.9900 .
C93P C94P 1.54(3) .
C93P H93X 0.9900 .
C93P H93Y 0.9900 .
C94P C95P 1.54(3) .
C94P H94X 0.9900 .
C94P H94Y 0.9900 .
C95P H95X 0.9900 .
C95P H95Y 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
C104 H104 Cl21 0.95 2.68 3.443(12) 138.1 2_656
C105 H105 I21A 0.95 3.09 3.740(10) 126.8 .
C105 H105 I21B 0.95 3.14 3.835(13) 131.4 .
C106 H106 I31B 0.95 3.16 3.73(2) 119.7 3_556
C106 H106 O201 0.95 2.63 3.390(13) 137.0 2_656
C110 H110 I32A 0.95 3.15 3.801(10) 127.3 3_556
C110 H110 I32B 0.95 3.25 3.886(14) 126.4 3_556
C115 H115 I24A 0.95 3.18 3.805(10) 124.9 .
C115 H115 I24B 0.95 3.25 3.917(19) 129.0 .
C119 H119 I23A 0.95 3.19 3.793(9) 123.4 .
C119 H119 I23B 0.95 3.09 3.710(12) 124.5 .
C120 H120 I21A 0.95 3.14 3.912(9) 140.0 3_455
C120 H120 I21B 0.95 3.16 3.860(11) 131.6 3_455
C123 H123 I26A 0.95 3.02 3.806(10) 141.6 4_546
C123 H123 I26B 0.95 2.99 3.770(10) 139.8 4_546
C124 H124 I21B 0.95 3.17 3.832(12) 128.8 3_445
C128 H128 I22A 0.95 3.04 3.704(11) 128.0 3_445
C128 H128 I22B 0.95 3.12 3.703(13) 121.0 3_445
C129 H129 I23A 0.95 3.18 3.762(11) 121.0 4_546
C129 H129 I23B 0.95 3.25 3.784(17) 117.8 4_546
C129 H129 N63 0.95 2.68 3.244(12) 118.3 .
C130 H130 I23A 0.95 3.19 3.744(10) 118.7 4_546
C133 H133 I22A 0.95 3.20 3.911(9) 133.4 3_455
C133 H133 I22B 0.95 2.99 3.715(14) 134.5 3_455
C137 H137 I26A 0.95 3.20 3.792(11) 121.9 .
C137 H137 I26B 0.95 3.10 3.751(11) 126.9 .
C141 H141 I25A 0.95 3.13 3.779(9) 126.9 .
C141 H141 I25B 0.95 3.27 3.873(11) 123.1 .
C142 H142 I28A 0.95 3.16 3.787(11) 125.1 .
C147 H147 I29A 0.95 3.06 3.710(11) 127.4 .
C147 H147 I29B 0.95 2.99 3.659(18) 128.3 .
C155 H155 I30A 0.95 3.06 3.697(10) 125.9 .
C155 H155 I30B 0.95 3.20 3.814(17) 123.9 .
C159 H159 I29B 0.95 3.28 3.889(19) 123.4 .
C160 H160 I27A 0.95 3.22 3.847(9) 125.6 3_545
C160 H160 I27B 0.95 3.16 3.755(10) 122.2 3_545
C161 H161 I29A 0.95 3.18 3.882(9) 132.4 1_545
C161 H161 I29B 0.95 3.26 3.924(16) 128.4 1_545
C164 H164 I31A 0.95 3.08 3.861(9) 140.5 4
C164 H164 I31B 0.95 3.17 3.941(18) 139.6 4
C165 H165 I27A 0.95 3.07 3.668(12) 122.2 2
C165 H165 I27B 0.95 3.27 3.864(13) 122.5 2
C166 H166 I27A 0.95 3.06 3.657(11) 121.9 2
C166 H166 I27B 0.95 3.29 3.865(13) 121.3 2
C169 H169 I30A 0.95 3.18 3.909(10) 134.8 1_545
C169 H169 I30B 0.95 3.06 3.751(19) 130.9 1_545
C219 H21N O201 0.98 2.54 3.18(3) 123.2 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C105 N51 C101 C102 0(2) .
Zn1B N51 C101 C102 -176.9(14) .
Zn1A N51 C101 C102 176.7(14) .
N51 C101 C102 C103 -2(3) .
C101 C102 C103 C104 2(2) .
C101 C102 C103 C116 -177.5(14) .
C102 C103 C104 C105 -1.2(17) .
C116 C103 C104 C105 178.6(10) .
C103 C104 C105 N51 -0.4(18) .
C101 N51 C105 C104 0.8(17) .
Zn1B N51 C105 C104 178.5(10) .
Zn1A N51 C105 C104 -175.2(9) .
C110 N52 C106 C107 -0.8(14) .
Zn6 N52 C106 C107 -174.9(7) 3_556
N52 C106 C107 C108 -0.4(15) .
C106 C107 C108 C109 2.1(13) .
C106 C107 C108 C117 179.5(8) .
C107 C108 C109 C110 -2.6(12) .
C117 C108 C109 C110 -180.0(7) .
C106 N52 C110 C109 0.3(12) .
Zn6 N52 C110 C109 174.2(6) 3_556
C108 C109 C110 N52 1.4(12) .
C115 N53 C111 C112 -7.9(18) .
Zn2A N53 C111 C112 174.7(11) .
Zn2B N53 C111 C112 177.0(13) .
N53 C111 C112 C113 6(2) .
C111 C112 C113 C114 -1.9(17) .
C111 C112 C113 C118 178.2(10) .
C112 C113 C114 C115 -0.1(14) .
C118 C113 C114 C115 179.8(8) .
C113 C114 C115 N53 -1.8(14) .
C111 N53 C115 C114 5.6(14) .
Zn2A N53 C115 C114 -177.2(8) .
Zn2B N53 C115 C114 -178.8(10) .
C118 N56 C116 N54 2.6(13) .
C118 N56 C116 C103 -177.8(8) .
C117 N54 C116 N56 -1.8(12) .
C117 N54 C116 C103 178.6(8) .
C102 C103 C116 N56 -15.6(16) .
C104 C103 C116 N56 164.6(9) .
C102 C103 C116 N54 164.0(12) .
C104 C103 C116 N54 -15.7(14) .
C116 N54 C117 N55 -1.7(12) .
C116 N54 C117 C108 176.7(7) .
C118 N55 C117 N54 3.8(11) .
C118 N55 C117 C108 -174.5(7) .
C109 C108 C117 N54 -164.9(8) .
C107 C108 C117 N54 17.7(11) .
C109 C108 C117 N55 13.6(11) .
C107 C108 C117 N55 -163.8(8) .
C116 N56 C118 N55 0.0(12) .
C116 N56 C118 C113 -176.0(7) .
C117 N55 C118 N56 -3.0(11) .
C117 N55 C118 C113 173.2(7) .
C114 C113 C118 N56 -159.9(9) .
C112 C113 C118 N56 20.0(12) .
C114 C113 C118 N55 23.6(12) .
C112 C113 C118 N55 -156.4(9) .
C123 N57 C119 C120 0.7(14) .
Zn2A N57 C119 C120 -178.1(7) .
Zn2B N57 C119 C120 -170.6(11) .
N57 C119 C120 C121 -2.3(16) .
C119 C120 C121 C122 2.5(15) .
C119 C120 C121 C134 -179.9(8) .
C120 C121 C122 C123 -1.1(13) .
C134 C121 C122 C123 -178.7(8) .
C119 N57 C123 C122 0.6(14) .
Zn2A N57 C123 C122 179.5(7) .
Zn2B N57 C123 C122 172.7(10) .
C121 C122 C123 N57 -0.4(14) .
C128 N58 C124 C125 3.1(16) .
Zn1B N58 C124 C125 -175.0(9) 3_445
Zn1A N58 C124 C125 -176.3(8) 3_445
N58 C124 C125 C126 -7.1(17) .
C124 C125 C126 C127 7.6(16) .
C124 C125 C126 C135 -174.3(10) .
C125 C126 C127 C128 -4.6(18) .
C135 C126 C127 C128 177.3(11) .
C124 N58 C128 C127 0.0(18) .
Zn1B N58 C128 C127 177.9(11) 3_445
Zn1A N58 C128 C127 179.5(11) 3_445
C126 C127 C128 N58 1(2) .
C133 N59 C129 C130 0(2) .
Zn3 N59 C129 C130 -171.0(12) .
N59 C129 C130 C131 -1(2) .
C129 C130 C131 C132 3.5(18) .
C129 C130 C131 C136 -179.3(11) .
C130 C131 C132 C133 -3.9(15) .
C136 C131 C132 C133 179.0(8) .
C129 N59 C133 C132 0.1(16) .
Zn3 N59 C133 C132 170.1(7) .
C131 C132 C133 N59 2.1(15) .
C136 N62 C134 N60 2.9(13) .
C136 N62 C134 C121 -179.2(7) .
C135 N60 C134 N62 -1.2(13) .
C135 N60 C134 C121 -179.0(7) .
C120 C121 C134 N62 2.7(13) .
C122 C121 C134 N62 -179.8(8) .
C120 C121 C134 N60 -179.2(9) .
C122 C121 C134 N60 -1.7(12) .
C134 N60 C135 N61 -4.4(12) .
C134 N60 C135 C126 172.4(8) .
C136 N61 C135 N60 7.5(13) .
C136 N61 C135 C126 -169.5(8) .
C127 C126 C135 N60 171.3(9) .
C125 C126 C135 N60 -6.8(15) .
C127 C126 C135 N61 -11.5(14) .
C125 C126 C135 N61 170.4(9) .
C134 N62 C136 N61 0.7(14) .
C134 N62 C136 C131 179.9(8) .
C135 N61 C136 N62 -5.4(14) .
C135 N61 C136 C131 175.3(7) .
C132 C131 C136 N62 -3.6(14) .
C130 C131 C136 N62 179.3(10) .
C132 C131 C136 N61 175.8(9) .
C130 C131 C136 N61 -1.4(14) .
C141 N63 C137 C138 -1.9(15) .
Zn3 N63 C137 C138 172.7(8) .
N63 C137 C138 C139 0.7(17) .
C137 C138 C139 C140 1.4(14) .
C137 C138 C139 C152 -179.9(9) .
C138 C139 C140 C141 -2.3(13) .
C152 C139 C140 C141 179.0(7) .
C137 N63 C141 C140 0.9(13) .
Zn3 N63 C141 C140 -173.5(6) .
C139 C140 C141 N63 1.2(13) .
C146 N64 C142 C143 1.5(13) .
Zn4B N64 C142 C143 -179.8(8) .
Zn4A N64 C142 C143 174.7(7) .
N64 C142 C143 C144 -3.8(12) .
C142 C143 C144 C145 5.0(12) .
C142 C143 C144 C153 -179.8(7) .
C143 C144 C145 C146 -4.2(14) .
C153 C144 C145 C146 -179.5(9) .
C142 N64 C146 C145 -0.8(15) .
Zn4B N64 C146 C145 -179.5(9) .
Zn4A N64 C146 C145 -174.6(9) .
C144 C145 C146 N64 2.2(16) .
C151 N65 C147 C148 -5.6(19) .
Zn5 N65 C147 C148 174.2(10) .
N65 C147 C148 C149 1(2) .
C147 C148 C149 C150 3.1(18) .
C147 C148 C149 C154 179.7(11) .
C148 C149 C150 C151 -2(2) .
C154 C149 C150 C151 -178.7(13) .
C147 N65 C151 C150 7(2) .
Zn5 N65 C151 C150 -172.9(13) .
C149 C150 C151 N65 -3(3) .
C153 N66 C152 N68 -5.9(10) .
C153 N66 C152 C139 172.4(6) .
C154 N68 C152 N66 1.1(10) .
C154 N68 C152 C139 -177.2(6) .
C138 C139 C152 N66 171.6(8) .
C140 C139 C152 N66 -9.7(11) .
C138 C139 C152 N68 -9.9(11) .
C140 C139 C152 N68 168.8(7) .
C152 N66 C153 N67 6.1(11) .
C152 N66 C153 C144 -173.3(6) .
C154 N67 C153 N66 -1.4(11) .
C154 N67 C153 C144 178.0(7) .
C143 C144 C153 N66 -25.6(11) .
C145 C144 C153 N66 149.4(8) .
C143 C144 C153 N67 154.9(8) .
C145 C144 C153 N67 -30.0(11) .
C152 N68 C154 N67 4.4(11) .
C152 N68 C154 C149 -177.3(7) .
C153 N67 C154 N68 -4.3(11) .
C153 N67 C154 C149 177.4(7) .
C148 C149 C154 N68 13.1(13) .
C150 C149 C154 N68 -170.3(10) .
C148 C149 C154 N67 -168.5(9) .
C150 C149 C154 N67 8.1(14) .
C159 N69 C155 C156 -2.1(16) .
Zn5 N69 C155 C156 178.6(9) .
N69 C155 C156 C157 2.8(18) .
C155 C156 C157 C158 -3.5(15) .
C155 C156 C157 C170 -175.3(10) .
C156 C157 C158 C159 3.5(14) .
C170 C157 C158 C159 175.1(9) .
C155 N69 C159 C158 2.1(15) .
Zn5 N69 C159 C158 -178.6(8) .
C157 C158 C159 N69 -2.9(16) .
C164 N70 C160 C161 -0.4(15) .
Zn4B N70 C160 C161 175.8(9) 3_545
Zn4A N70 C160 C161 177.2(8) 3_545
N70 C160 C161 C162 -0.9(15) .
C160 C161 C162 C163 3.1(13) .
C160 C161 C162 C171 -178.6(8) .
C161 C162 C163 C164 -4.0(13) .
C171 C162 C163 C164 177.7(9) .
C160 N70 C164 C163 -0.6(15) .
Zn4B N70 C164 C163 -177.2(9) 3_545
Zn4A N70 C164 C163 -178.2(8) 3_545
C162 C163 C164 N70 2.9(16) .
C169 N71 C165 C166 0(2) .
Zn6 N71 C165 C166 173.9(12) .
N71 C165 C166 C167 0(3) .
C165 C166 C167 C168 0(2) .
C165 C166 C167 C172 -178.9(13) .
C166 C167 C168 C169 0.7(16) .
C172 C167 C168 C169 179.2(8) .
C165 N71 C169 C168 0.7(15) .
Zn6 N71 C169 C168 -173.1(7) .
C167 C168 C169 N71 -0.9(14) .
C172 N74 C170 N72 -3.1(14) .
C172 N74 C170 C157 176.0(8) .
C171 N72 C170 N74 2.5(14) .
C171 N72 C170 C157 -176.5(8) .
C156 C157 C170 N74 8.2(14) .
C158 C157 C170 N74 -163.4(8) .
C156 C157 C170 N72 -172.7(8) .
C158 C157 C170 N72 15.8(14) .
C172 N73 C171 N72 -5.6(13) .
C172 N73 C171 C162 176.1(7) .
C170 N72 C171 N73 2.2(13) .
C170 N72 C171 C162 -179.5(8) .
C163 C162 C171 N73 -178.8(8) .
C161 C162 C171 N73 3.0(12) .
C163 C162 C171 N72 2.8(13) .
C161 C162 C171 N72 -175.4(8) .
C171 N73 C172 N74 4.9(13) .
C171 N73 C172 C167 179.8(8) .
C170 N74 C172 N73 -0.9(14) .
C170 N74 C172 C167 -175.9(8) .
C166 C167 C172 N73 -175.5(11) .
C168 C167 C172 N73 6.1(14) .
C166 C167 C172 N74 -0.2(15) .
C168 C167 C172 N74 -178.6(9) .
C210 O201 C202 C203 -106.4(10) .
C210 O201 C202 C212 12.0(13) .
O201 C202 C203 C204 47.8(12) .
C212 C202 C203 C204 -66.6(13) .
O201 C202 C203 C213 174.9(10) .
C212 C202 C203 C213 60.5(14) .
O201 C202 C203 Cl21 -67.7(11) .
C212 C202 C203 Cl21 177.8(9) .
C202 C203 C204 C205 45.1(13) .
C213 C203 C204 C205 -83.5(13) .
Cl21 C203 C204 C205 159.8(8) .
C203 C204 C205 C211 -45.0(13) .
C215 C206 C207 C208 -116.3(14) .
C211 C206 C207 C208 7.9(16) .
C216 C206 C207 C208 128.4(13) .
C215 C206 C207 Br21 66.0(12) .
C211 C206 C207 Br21 -169.9(7) .
C216 C206 C207 Br21 -49.4(13) .
C206 C207 C208 C209 3(2) .
Br21 C207 C208 C209 -178.8(9) .
C207 C208 C209 O218 145.2(13) .
C207 C208 C209 C210 20.7(16) .
C202 O201 C210 C220 -107.0(10) .
C202 O201 C210 C209 135.3(10) .
C202 O201 C210 C211 17.7(12) .
O218 C209 C210 O201 75.4(14) .
C208 C209 C210 O201 -167.8(9) .
O218 C209 C210 C220 -39.8(15) .
C208 C209 C210 C220 77.0(11) .
O218 C209 C210 C211 -170.4(11) .
C208 C209 C210 C211 -53.7(11) .
C207 C206 C211 C212 -158.1(9) .
C215 C206 C211 C212 -35.7(15) .
C216 C206 C211 C212 81.8(14) .
C207 C206 C211 C205 80.8(11) .
C215 C206 C211 C205 -156.8(11) .
C216 C206 C211 C205 -39.3(15) .
C207 C206 C211 C210 -42.3(12) .
C215 C206 C211 C210 80.1(13) .
C216 C206 C211 C210 -162.4(12) .
C204 C205 C211 C212 58.2(12) .
C204 C205 C211 C206 -171.1(10) .
C204 C205 C211 C210 -48.3(13) .
O201 C210 C211 C212 -40.6(10) .
C220 C210 C211 C212 73.1(11) .
C209 C210 C211 C212 -162.5(9) .
O201 C210 C211 C206 -168.9(9) .
C220 C210 C211 C206 -55.1(13) .
C209 C210 C211 C206 69.2(12) .
O201 C210 C211 C205 68.6(11) .
C220 C210 C211 C205 -177.7(9) .
C209 C210 C211 C205 -53.4(11) .
C206 C211 C212 C202 167.8(9) .
C205 C211 C212 C202 -68.0(10) .
C210 C211 C212 C202 46.7(9) .
O201 C202 C212 C211 -37.4(11) .
C203 C202 C212 C211 79.6(11) .
C208 C209 O218 C219 168.9(17) .
C210 C209 O218 C219 -74.4(19) .
C310 O301 C302 C303 -109(3) .
C310 O301 C302 C312 7(4) .
O301 C302 C303 C304 42(3) .
C312 C302 C303 C304 -71(3) .
O301 C302 C303 C313 171(3) .
C312 C302 C303 C313 59(3) .
O301 C302 C303 Cl31 -73(3) .
C312 C302 C303 Cl31 175(2) .
C313 C303 C304 C305 -76(4) .
C302 C303 C304 C305 50(4) .
Cl31 C303 C304 C305 162(3) .
C303 C304 C305 C311 -49(5) .
C311 C306 C307 C308 0(6) .
C315 C306 C307 C308 -118(5) .
C316 C306 C307 C308 130(5) .
C311 C306 C307 Br31 -169(3) .
C315 C306 C307 Br31 73(4) .
C316 C306 C307 Br31 -39(4) .
C306 C307 C308 C309 -3(9) .
Br31 C307 C308 C309 166(4) .
C307 C308 C309 O318 156(6) .
C307 C308 C309 C310 35(7) .
C302 O301 C310 C320 -106(4) .
C302 O301 C310 C309 139(3) .
C302 O301 C310 C311 23(3) .
O318 C309 C310 O301 65(4) .
C308 C309 C310 O301 -176(3) .
O318 C309 C310 C320 -50(5) .
C308 C309 C310 C320 69(4) .
O318 C309 C310 C311 178(3) .
C308 C309 C310 C311 -63(3) .
C304 C305 C311 C312 58(4) .
C304 C305 C311 C306 -170(3) .
C304 C305 C311 C310 -46(4) .
C307 C306 C311 C312 -147(3) .
C315 C306 C311 C312 -32(4) .
C316 C306 C311 C312 85(4) .
C307 C306 C311 C305 92(4) .
C315 C306 C311 C305 -153(3) .
C316 C306 C311 C305 -36(4) .
C307 C306 C311 C310 -31(4) .
C315 C306 C311 C310 84(4) .
C316 C306 C311 C310 -159(3) .
O301 C310 C311 C312 -43(3) .
C320 C310 C311 C312 75(4) .
C309 C310 C311 C312 -163(3) .
O301 C310 C311 C305 64(3) .
C320 C310 C311 C305 -178(4) .
C309 C310 C311 C305 -56(3) .
O301 C310 C311 C306 -172(3) .
C320 C310 C311 C306 -55(4) .
C309 C310 C311 C306 68(3) .
C305 C311 C312 C302 -66(3) .
C306 C311 C312 C302 169(3) .
C310 C311 C312 C302 47(3) .
O301 C302 C312 C311 -35(3) .
C303 C302 C312 C311 79(3) .
C308 C309 O318 C319 70(6) .
C310 C309 O318 C319 -178(5) .
C95A C90A C91A C92A 52(5) .
C90A C91A C92A C93A -50(6) .
C91A C92A C93A C94A 52(5) .
C92A C93A C94A C95A -63(5) .
C93A C94A C95A C90A 73(5) .
C91A C90A C95A C94A -64(4) .
C95B C90B C91B C92B -69(3) .
C90B C91B C92B C93B 72(5) .
C91B C92B C93B C94B -53(4) .
C92B C93B C94B C95B 61(4) .
C93B C94B C95B C90B -83(4) .
C91B C90B C95B C94B 70(4) .
C95C C90C C91C C92C 16(4) .
C90C C91C C92C C93C -77(6) .
C91C C92C C93C C94C 39(7) .
C92C C93C C94C C95C 31(6) .
C91C C90C C95C C94C 59(4) .
C93C C94C C95C C90C -100(4) .
C95D C90D C91D C92D -35(12) .
C90D C91D C92D C93D -30(13) .
C91D C92D C93D C94D 62(8) .
C92D C93D C94D C95D -24(13) .
C91D C90D C95D C94D 73(7) .
C93D C94D C95D C90D -42(12) .
C95F C90F C91F C92F -57(4) .
C90F C91F C92F C93F 58(4) .
C91F C92F C93F C94F -52(4) .
C92F C93F C94F C95F 50(4) .
C91F C90F C95F C94F 56(4) .
C93F C94F C95F C90F -56(5) .
C95G C90G C91G C92G -60(7) .
C90G C91G C92G C93G 39(7) .
C91G C92G C93G C94G -28(8) .
C92G C93G C94G C95G 32(8) .
C91G C90G C95G C94G 57(7) .
C93G C94G C95G C90G -40(7) .
C95J C90J C91J C92J 78(5) .
C90J C91J C92J C93J -57(7) .
C91J C92J C93J C94J -15(7) .
C92J C93J C94J C95J 78(6) .
C91J C90J C95J C94J -16(5) .
C93J C94J C95J C90J -59(5) .
C95K C90K C91K C92K 63(4) .
C90K C91K C92K C93K -63(4) .
C91K C92K C93K C94K 62(5) .
C92K C93K C94K C95K -54(5) .
C91K C90K C95K C94K -57(5) .
C93K C94K C95K C90K 50(6) .
C95L C90L C91L C92L -68(5) .
C90L C91L C92L C93L 61(7) .
C91L C92L C93L C94L -55(7) .
C92L C93L C94L C95L 53(8) .
C91L C90L C95L C94L 65(6) .
C93L C94L C95L C90L -56(7) .
C95M C90M C91M C92M 78(6) .
C90M C91M C92M C93M -52(6) .
C91M C92M C93M C94M -25(5) .
C92M C93M C94M C95M 89(5) .
C91M C90M C95M C94M -14(7) .
C93M C94M C95M C90M -61(7) .
C95N C90N C91N C92N 34(11) .
C90N C91N C92N C93N 22(13) .
C91N C92N C93N C94N -51(11) .
C92N C93N C94N C95N 21(9) .
C93N C94N C95N C90N 33(7) .
C91N C90N C95N C94N -62(8) .
C95O C90O C91O C92O 82(5) .
C90O C91O C92O C93O -30(6) .
C91O C92O C93O C94O -38(7) .
C92O C93O C94O C95O 61(8) .
C91O C90O C95O C94O -58(6) .
C93O C94O C95O C90O -8(8) .
C95P C90P C91P C92P 42(15) .
C90P C91P C92P C93P -74(8) .
C91P C92P C93P C94P 33(16) .
C92P C93P C94P C95P 31(16) .
C91P C90P C95P C94P 20(16) .
C93P C94P C95P C90P -62(11) .
