#------------------------------------------------------------------------------
#$Date: 2019-11-25 23:41:34 +0200 (Mon, 25 Nov 2019) $
#$Revision: 242084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/20/4132042.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_4132042
loop_
_publ_author_name
'Goh, Shermin S.'
'Champagne, Pier Alexandre'
'Guduguntla, Sureshbabu'
'Kikuchi, Takashi'
'Fujita, Makoto'
'Houk, K. N.'
'Feringa, Ben L.'
_publ_section_title
;
 Stereospecific Ring Contraction of Bromocycloheptenes through Dyotropic
 Rearrangements via Nonclassical Carbocation-Anion Pairs.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4986
_journal_page_last               4990
_journal_paper_doi               10.1021/jacs.8b00821
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration R,R
_chemical_formula_moiety
'(C72 H48 N24 I12 Zn6), 4.81(C11 H19 Br), 0.59(C6 H12)'
_chemical_formula_sum            'C128.45 H146.48 Br4.81 I12 N24 Zn6'
_chemical_formula_weight         4325.55
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.3300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.1167(5)
_cell_length_b                   14.8989(2)
_cell_length_c                   30.9479(4)
_cell_measurement_reflns_used    38132
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.8160
_cell_measurement_theta_min      2.4910
_cell_volume                     15876.4(4)
_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 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            85365
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.979
_diffrn_reflns_theta_min         2.329
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       block
_exptl_crystal_F_000             8277
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.746
_refine_diff_density_min         -2.915
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Flack x determined using 13083 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2068
_refine_ls_number_reflns         36663
_refine_ls_number_restraints     1497
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0565
_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)+(0.1105P)²+54.1624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1625
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    0.953
_reflns_Friedel_fraction_max     0.810
_reflns_number_gt                31966
_reflns_number_total             36663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b00821_si_003.cif
_cod_data_source_block           SHELXT_b
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4132042
_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.
;
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
Zn1 Zn 0.6683(3) 0.1380(7) 0.5168(3) 0.0208(11) Uani 0.67(4) 1 d . . P A 1
I11 I 0.6209(3) 0.1571(6) 0.4445(3) 0.0449(12) Uani 0.67(4) 1 d . . P A 1
I12 I 0.7310(2) 0.2329(6) 0.5386(3) 0.0356(9) Uani 0.67(4) 1 d . . P A 1
Zn1A Zn 0.6770(6) 0.1329(14) 0.5184(7) 0.023(2) Uani 0.33(4) 1 d . . P A 2
I13 I 0.6294(9) 0.1575(14) 0.4452(7) 0.054(3) Uani 0.33(4) 1 d . . P A 2
I14 I 0.7350(7) 0.2227(15) 0.5457(9) 0.050(3) Uani 0.33(4) 1 d . . P A 2
Zn2 Zn 0.37362(3) -0.09807(11) 0.68860(4) 0.0320(3) Uani 1 1 d . . . . .
I21 I 0.39184(2) -0.23932(7) 0.65069(3) 0.0468(2) Uani 1 1 d . . . . .
I22 I 0.35312(2) -0.09173(9) 0.76277(3) 0.0530(2) Uani 1 1 d . . . . .
Zn3 Zn 0.58455(4) 0.61978(9) 0.84170(4) 0.0291(3) Uani 1 1 d . . . . .
I31 I 0.52704(2) 0.64932(8) 0.87828(2) 0.0453(2) Uani 1 1 d . . . . .
I32 I 0.62239(3) 0.73311(7) 0.80561(2) 0.0456(2) Uani 1 1 d . . . . .
Zn4 Zn 0.08195(4) -0.13291(10) 0.34313(4) 0.0301(3) Uani 1 1 d . . . . .
I41 I 0.02218(18) -0.1550(5) 0.37837(12) 0.0400(8) Uani 0.84(3) 1 d . . P B 1
I42 I 0.1165(2) -0.2465(3) 0.30470(9) 0.0418(6) Uani 0.84(3) 1 d . . P B 1
I43 I 0.0271(6) -0.1714(12) 0.3770(7) 0.032(3) Uani 0.16(3) 1 d . . P B 2
I44 I 0.1286(9) -0.2334(13) 0.3043(4) 0.032(3) Uani 0.16(3) 1 d . . P B 2
Zn5 Zn 0.17051(4) 0.34954(10) 0.02003(4) 0.0306(3) Uani 1 1 d . . . . .
I51 I 0.1244(2) 0.3303(6) -0.0558(3) 0.0435(11) Uani 0.70(4) 1 d . . P C 1
I52 I 0.2291(2) 0.2506(5) 0.04298(17) 0.0354(9) Uani 0.70(4) 1 d . . P C 1
I53 I 0.1267(6) 0.3268(14) -0.0501(9) 0.055(4) Uani 0.30(4) 1 d . . P C 2
I54 I 0.2364(7) 0.2629(13) 0.0489(8) 0.049(3) Uani 0.30(4) 1 d . . P C 2
Zn6 Zn 0.37140(4) 1.08340(10) 0.19251(4) 0.0339(3) Uani 1 1 d . . . . .
I61 I 0.39107(3) 1.22587(8) 0.15652(4) 0.0606(3) Uani 1 1 d . . . . .
I62 I 0.34984(2) 1.07259(8) 0.26609(3) 0.0521(2) Uani 1 1 d . . . . .
N101 N 0.6407(2) 0.1523(6) 0.5680(3) 0.0278(17) Uani 1 1 d . . . . .
C102 C 0.6124(4) 0.0943(9) 0.5709(4) 0.052(4) Uani 1 1 d . . . . .
H102 H 0.6084 0.0440 0.5516 0.062 Uiso 1 1 calc R U . . .
C103 C 0.5886(4) 0.1057(9) 0.6014(4) 0.051(4) Uani 1 1 d . . . . .
H103 H 0.5689 0.0632 0.6034 0.062 Uiso 1 1 calc R U . . .
C104 C 0.5942(3) 0.1811(7) 0.6292(3) 0.0252(19) Uani 1 1 d . . . . .
C105 C 0.6248(4) 0.2371(10) 0.6277(5) 0.059(4) Uani 1 1 d . . . . .
H105 H 0.6313 0.2845 0.6484 0.070 Uiso 1 1 calc R U . . .
C106 C 0.6464(4) 0.2217(10) 0.5943(4) 0.050(3) Uani 1 1 d . . . . .
H106 H 0.6660 0.2638 0.5909 0.060 Uiso 1 1 calc R U . . .
N111 N 0.4196(2) -0.0109(6) 0.6917(3) 0.0293(19) Uani 1 1 d . . . . .
C112 C 0.4377(3) 0.0293(8) 0.7288(3) 0.032(2) Uani 1 1 d . . . . .
H112 H 0.4280 0.0197 0.7550 0.038 Uiso 1 1 calc R U . . .
C113 C 0.4698(3) 0.0843(8) 0.7308(3) 0.030(2) Uani 1 1 d . . . . .
H113 H 0.4817 0.1121 0.7577 0.036 Uiso 1 1 calc R U . . .
C114 C 0.4842(3) 0.0978(7) 0.6934(3) 0.027(2) Uani 1 1 d . . . . .
C115 C 0.4656(3) 0.0577(9) 0.6536(3) 0.038(3) Uani 1 1 d . . . . .
H115 H 0.4749 0.0666 0.6271 0.045 Uiso 1 1 calc R U . . .
C116 C 0.4332(4) 0.0045(10) 0.6545(4) 0.042(3) Uani 1 1 d . . . . .
H116 H 0.4201 -0.0222 0.6278 0.051 Uiso 1 1 calc R U . . .
N121 N 0.5707(3) 0.5141(7) 0.7963(3) 0.0299(19) Uani 1 1 d . . . . .
C122 C 0.5962(3) 0.4931(8) 0.7710(4) 0.036(2) Uani 1 1 d . . . . .
H122 H 0.6177 0.5315 0.7709 0.043 Uiso 1 1 calc R U . . .
C123 C 0.5919(3) 0.4155(8) 0.7446(4) 0.036(2) Uani 1 1 d . . . . .
H123 H 0.6108 0.3999 0.7278 0.044 Uiso 1 1 calc R U . . .
C124 C 0.5594(3) 0.3624(7) 0.7439(3) 0.024(2) Uani 1 1 d . . . . .
C125 C 0.5323(3) 0.3864(7) 0.7704(3) 0.026(2) Uani 1 1 d . . . . .
H125 H 0.5099 0.3508 0.7706 0.031 Uiso 1 1 calc R U . . .
C126 C 0.5393(3) 0.4619(8) 0.7956(3) 0.027(2) Uani 1 1 d . . . . .
H126 H 0.5213 0.4783 0.8134 0.033 Uiso 1 1 calc R U . . .
C131 C 0.5685(3) 0.1965(6) 0.6614(3) 0.0230(18) Uani 1 1 d . . . . .
N132 N 0.5397(2) 0.1373(7) 0.6622(3) 0.0288(18) Uani 1 1 d . . . . .
C133 C 0.5190(3) 0.1570(7) 0.6931(3) 0.0253(19) Uani 1 1 d . . . . .
N134 N 0.5249(2) 0.2227(6) 0.7222(2) 0.0246(16) Uani 1 1 d . . . . .
C135 C 0.5535(3) 0.2796(7) 0.7165(3) 0.024(2) Uani 1 1 d . . . . .
N136 N 0.5761(2) 0.2686(6) 0.6876(3) 0.0265(17) Uani 1 1 d . . . . .
N141 N 0.3294(2) -0.0356(6) 0.6441(3) 0.0300(19) Uani 1 1 d . . . . .
C142 C 0.3215(4) 0.0502(7) 0.6493(4) 0.042(3) Uani 1 1 d . . . . .
H142 H 0.3369 0.0819 0.6731 0.051 Uiso 1 1 calc R U . . .
C143 C 0.2924(3) 0.0957(9) 0.6223(4) 0.043(3) Uani 1 1 d . . . . .
H143 H 0.2881 0.1574 0.6274 0.052 Uiso 1 1 calc R U . . .
C144 C 0.2694(3) 0.0518(7) 0.5878(3) 0.0250(19) Uani 1 1 d . . . . .
C145 C 0.2778(4) -0.0415(8) 0.5821(4) 0.045(3) Uani 1 1 d . . . . .
H145 H 0.2630 -0.0751 0.5586 0.054 Uiso 1 1 calc R U . . .
C146 C 0.3074(3) -0.0808(8) 0.6111(4) 0.042(3) Uani 1 1 d . . . . .
H146 H 0.3125 -0.1427 0.6078 0.050 Uiso 1 1 calc R U . . .
N151 N 0.1207(3) -0.0644(6) 0.3915(3) 0.0319(19) Uani 1 1 d . . . . .
C152 C 0.1106(4) 0.0190(9) 0.3999(5) 0.051(4) Uani 1 1 d . . . . .
H152 H 0.0878 0.0445 0.3826 0.061 Uiso 1 1 calc R U . . .
C153 C 0.1329(4) 0.0697(9) 0.4336(4) 0.050(3) Uani 1 1 d . . . . .
H153 H 0.1263 0.1302 0.4384 0.060 Uiso 1 1 calc R U . . .
C154 C 0.1653(3) 0.0293(7) 0.4603(3) 0.025(2) Uani 1 1 d . . . . .
C155 C 0.1745(3) -0.0584(7) 0.4521(3) 0.028(2) Uani 1 1 d . . . . .
H155 H 0.1963 -0.0873 0.4696 0.033 Uiso 1 1 calc R U . . .
C156 C 0.1510(3) -0.1033(7) 0.4175(3) 0.030(2) Uani 1 1 d . . . . .
H156 H 0.1568 -0.1641 0.4121 0.036 Uiso 1 1 calc R U . . .
N161 N 0.1844(3) 0.5020(6) 0.5224(3) 0.0283(18) Uani 1 1 d . . . . .
C162 C 0.2143(3) 0.4682(8) 0.5509(4) 0.032(2) Uani 1 1 d . . . . .
H162 H 0.2318 0.5084 0.5686 0.038 Uiso 1 1 calc R U . . .
C163 C 0.2212(3) 0.3729(8) 0.5562(4) 0.035(2) Uani 1 1 d . . . . .
H163 H 0.2423 0.3508 0.5776 0.042 Uiso 1 1 calc R U . . .
C164 C 0.1963(3) 0.3139(6) 0.5294(3) 0.0211(18) Uani 1 1 d . . . . .
C165 C 0.1645(3) 0.3493(9) 0.5002(4) 0.040(3) Uani 1 1 d . . . . .
H165 H 0.1460 0.3112 0.4826 0.048 Uiso 1 1 calc R U . . .
C166 C 0.1607(3) 0.4437(8) 0.4978(4) 0.038(3) Uani 1 1 d . . . . .
H166 H 0.1396 0.4676 0.4769 0.045 Uiso 1 1 calc R U . . .
C171 C 0.2376(3) 0.0949(7) 0.5557(3) 0.0238(19) Uani 1 1 d . . . . .
N172 N 0.2183(2) 0.0416(6) 0.5245(3) 0.0272(18) Uani 1 1 d . . . . .
C173 C 0.1891(3) 0.0824(7) 0.4972(3) 0.028(2) Uani 1 1 d . . . . .
N174 N 0.1790(2) 0.1709(6) 0.4984(3) 0.0260(17) Uani 1 1 d . . . . .
C175 C 0.2032(3) 0.2164(7) 0.5309(3) 0.026(2) Uani 1 1 d . . . . .
N176 N 0.2314(2) 0.1800(6) 0.5610(3) 0.0268(18) Uani 1 1 d . . . . .
N201 N 0.0696(3) -0.0268(7) 0.2990(3) 0.0297(19) Uani 1 1 d . . . . .
C202 C 0.0962(4) 0.0005(10) 0.2762(4) 0.044(3) Uani 1 1 d . . . . .
H202 H 0.1197 -0.0325 0.2791 0.053 Uiso 1 1 calc R U . . .
C203 C 0.0911(3) 0.0745(10) 0.2484(4) 0.043(3) Uani 1 1 d . . . . .
H203 H 0.1098 0.0892 0.2312 0.052 Uiso 1 1 calc R U . . .
C204 C 0.0578(3) 0.1267(7) 0.2463(3) 0.026(2) Uani 1 1 d . . . . .
C205 C 0.0307(3) 0.1012(8) 0.2697(3) 0.031(2) Uani 1 1 d . . . . .
H205 H 0.0077 0.1355 0.2682 0.038 Uiso 1 1 calc R U . . .
C206 C 0.0370(3) 0.0233(8) 0.2962(3) 0.030(2) Uani 1 1 d . . . . .
H206 H 0.0180 0.0057 0.3124 0.036 Uiso 1 1 calc R U . . .
N211 N 0.1384(3) 0.3371(7) 0.0685(3) 0.035(2) Uani 1 1 d . . . . .
C212 C 0.1035(4) 0.3770(11) 0.0646(5) 0.053(4) Uani 1 1 d . . . . .
H212 H 0.0945 0.4145 0.0399 0.064 Uiso 1 1 calc R U . . .
C213 C 0.0802(4) 0.3651(11) 0.0955(4) 0.048(3) Uani 1 1 d . . . . .
H213 H 0.0557 0.3944 0.0916 0.058 Uiso 1 1 calc R U . . .
C214 C 0.0922(3) 0.3115(9) 0.1313(3) 0.034(2) Uani 1 1 d . . . . .
C215 C 0.1282(4) 0.2729(10) 0.1364(4) 0.047(3) Uani 1 1 d . . . . .
H215 H 0.1374 0.2362 0.1613 0.056 Uiso 1 1 calc R U . . .
C216 C 0.1516(3) 0.2869(9) 0.1053(4) 0.039(3) Uani 1 1 d . . . . .
H216 H 0.1768 0.2612 0.1097 0.047 Uiso 1 1 calc R U . . .
N221 N -0.0822(2) 0.4963(7) 0.1944(3) 0.032(2) Uani 1 1 d . . . . .
C222 C -0.0697(3) 0.4789(10) 0.1571(4) 0.041(3) Uani 1 1 d . . . . .
H222 H -0.0837 0.5043 0.1305 0.049 Uiso 1 1 calc R U . . .
C223 C -0.0383(4) 0.4270(11) 0.1551(4) 0.046(3) Uani 1 1 d . . . . .
H223 H -0.0301 0.4173 0.1280 0.056 Uiso 1 1 calc R U . . .
C224 C -0.0181(3) 0.3882(7) 0.1944(3) 0.026(2) Uani 1 1 d . . . . .
C225 C -0.0317(3) 0.4019(8) 0.2333(3) 0.029(2) Uani 1 1 d . . . . .
H225 H -0.0194 0.3740 0.2600 0.034 Uiso 1 1 calc R U . . .
C226 C -0.0638(3) 0.4578(8) 0.2317(3) 0.029(2) Uani 1 1 d . . . . .
H226 H -0.0730 0.4689 0.2582 0.035 Uiso 1 1 calc R U . . .
C231 C 0.0521(3) 0.2097(7) 0.2187(3) 0.025(2) Uani 1 1 d . . . . .
N232 N 0.0758(2) 0.2200(7) 0.1893(3) 0.0280(18) Uani 1 1 d . . . . .
C233 C 0.0670(3) 0.2929(9) 0.1637(3) 0.033(2) Uani 1 1 d . . . . .
N234 N 0.0373(2) 0.3471(6) 0.1636(3) 0.0284(18) Uani 1 1 d . . . . .
C235 C 0.0162(3) 0.3309(8) 0.1942(3) 0.028(2) Uani 1 1 d . . . . .
N236 N 0.0228(2) 0.2633(6) 0.2232(2) 0.0253(17) Uani 1 1 d . . . . .
N241 N 0.1841(3) 0.4869(6) 0.0252(3) 0.0296(19) Uani 1 1 d . . . . .
C242 C 0.1594(4) 0.5446(8) 0.0004(4) 0.041(3) Uani 1 1 d . . . . .
H242 H 0.1365 0.5217 -0.0178 0.050 Uiso 1 1 calc R U . . .
C243 C 0.1661(3) 0.6334(8) 0.0007(4) 0.040(3) Uani 1 1 d . . . . .
H243 H 0.1493 0.6717 -0.0189 0.048 Uiso 1 1 calc R U . . .
C244 C 0.1978(3) 0.6690(7) 0.0297(3) 0.027(2) Uani 1 1 d . . . . .
C245 C 0.2221(3) 0.6109(7) 0.0551(4) 0.037(3) Uani 1 1 d . . . . .
H245 H 0.2447 0.6326 0.0743 0.045 Uiso 1 1 calc R U . . .
C246 C 0.2141(4) 0.5203(8) 0.0530(4) 0.044(3) Uani 1 1 d . . . . .
H246 H 0.2306 0.4807 0.0722 0.053 Uiso 1 1 calc R U . . .
N251 N 0.3295(2) 1.0233(6) 0.1462(3) 0.0267(18) Uani 1 1 d . . . . .
C252 C 0.3099(3) 1.0652(8) 0.1099(4) 0.035(2) Uani 1 1 d . . . . .
H252 H 0.3161 1.1259 0.1048 0.041 Uiso 1 1 calc R U . . .
C253 C 0.2813(3) 1.0230(8) 0.0797(3) 0.032(2) Uani 1 1 d . . . . .
H253 H 0.2682 1.0546 0.0544 0.038 Uiso 1 1 calc R U . . .
C254 C 0.2716(3) 0.9367(7) 0.0861(3) 0.027(2) Uani 1 1 d . . . . .
C255 C 0.2908(3) 0.8911(8) 0.1231(3) 0.037(3) Uani 1 1 d . . . . .
H255 H 0.2847 0.8303 0.1281 0.044 Uiso 1 1 calc R U . . .
C256 C 0.3197(3) 0.9377(9) 0.1532(4) 0.039(3) Uani 1 1 d . . . . .
H256 H 0.3326 0.9077 0.1791 0.047 Uiso 1 1 calc R U . . .
N261 N 0.1234(3) 1.0490(6) -0.1110(3) 0.0287(18) Uani 1 1 d . . . . .
C262 C 0.1169(4) 0.9613(8) -0.1042(4) 0.040(3) Uani 1 1 d . . . . .
H262 H 0.0963 0.9321 -0.1236 0.047 Uiso 1 1 calc R U . . .
C263 C 0.1386(4) 0.9124(8) -0.0706(4) 0.045(3) Uani 1 1 d . . . . .
H263 H 0.1327 0.8510 -0.0671 0.054 Uiso 1 1 calc R U . . .
C264 C 0.1691(3) 0.9521(7) -0.0418(3) 0.027(2) Uani 1 1 d . . . . .
C265 C 0.1752(3) 1.0430(8) -0.0480(4) 0.035(2) Uani 1 1 d . . . . .
H265 H 0.1946 1.0743 -0.0278 0.042 Uiso 1 1 calc R U . . .
C266 C 0.1529(3) 1.0882(8) -0.0836(3) 0.031(2) Uani 1 1 d . . . . .
H266 H 0.1589 1.1491 -0.0886 0.037 Uiso 1 1 calc R U . . .
C271 C 0.2050(3) 0.7684(7) 0.0295(3) 0.026(2) Uani 1 1 d . . . . .
N272 N 0.2338(2) 0.8012(6) 0.0602(3) 0.0239(16) Uani 1 1 d . . . . .
C273 C 0.2401(3) 0.8913(7) 0.0549(3) 0.026(2) Uani 1 1 d . . . . .
N274 N 0.2203(2) 0.9419(6) 0.0211(3) 0.0244(16) Uani 1 1 d . . . . .
C275 C 0.1918(3) 0.8999(7) -0.0051(3) 0.0242(19) Uani 1 1 d . . . . .
N276 N 0.1827(2) 0.8153(6) -0.0026(3) 0.0266(18) Uani 1 1 d . . . . .
Br30 Br 0.11461(7) 0.34238(18) 0.59056(6) 0.0884(6) Uani 1 1 d D U . . .
C301 C 0.0909(4) 0.3182(12) 0.6736(5) 0.074(5) Uani 1 1 d D U . . .
H301 H 0.0969 0.3289 0.7061 0.089 Uiso 1 1 calc R U . . .
C302 C 0.0828(4) 0.2155(13) 0.6665(6) 0.085(6) Uani 1 1 d D U . . .
H30A H 0.0825 0.2019 0.6351 0.102 Uiso 1 1 calc R U . . .
H30B H 0.1051 0.1827 0.6841 0.102 Uiso 1 1 calc R U . . .
C303 C 0.0468(4) 0.1780(18) 0.6777(7) 0.114(9) Uani 1 1 d D U . . .
H30C H 0.0468 0.1868 0.7094 0.137 Uiso 1 1 calc R U . . .
H30D H 0.0449 0.1130 0.6711 0.137 Uiso 1 1 calc R U . . .
C304 C 0.0123(5) 0.2289(16) 0.6491(7) 0.109(8) Uani 1 1 d D U . . .
H30E H 0.0068 0.2022 0.6192 0.131 Uiso 1 1 calc R U . . .
H30F H -0.0111 0.2200 0.6621 0.131 Uiso 1 1 calc R U . . .
C305 C 0.0184(5) 0.3199(15) 0.6454(6) 0.088(6) Uani 1 1 d D U . . .
H305 H -0.0035 0.3563 0.6342 0.106 Uiso 1 1 calc R U . . .
C306 C 0.0531(6) 0.3606(11) 0.6563(4) 0.091(6) Uani 1 1 d D U . . .
H306 H 0.0532 0.4239 0.6525 0.109 Uiso 1 1 calc R U . . .
C307 C 0.1256(5) 0.3462(18) 0.6562(5) 0.104(7) Uani 1 1 d D U . . .
H307 H 0.1292 0.4112 0.6639 0.125 Uiso 1 1 calc R U . . .
C308 C 0.1639(6) 0.303(2) 0.6753(7) 0.150(11) Uani 1 1 d D U . . .
H30G H 0.1637 0.2921 0.7068 0.180 Uiso 1 1 calc R U . . .
H30H H 0.1635 0.2432 0.6612 0.180 Uiso 1 1 calc R U . . .
C309 C 0.2028(7) 0.342(3) 0.6738(9) 0.181(14) Uani 1 1 d D U . . .
H30I H 0.2035 0.3582 0.6429 0.217 Uiso 1 1 calc R U . . .
H30J H 0.2057 0.3989 0.6910 0.217 Uiso 1 1 calc R U . . .
C310 C 0.2328(7) 0.291(3) 0.6890(14) 0.230(19) Uani 1 1 d D U . . .
H31A H 0.2350 0.2418 0.6680 0.276 Uiso 1 1 calc R U . . .
H31B H 0.2306 0.2641 0.7178 0.276 Uiso 1 1 calc R U . . .
C311 C 0.2679(11) 0.354(5) 0.694(2) 0.37(4) Uani 1 1 d D U . . .
H31C H 0.2917 0.3208 0.7055 0.549 Uiso 1 1 calc R U . . .
H31D H 0.2693 0.3804 0.6654 0.549 Uiso 1 1 calc R U . . .
H31E H 0.2649 0.4025 0.7148 0.549 Uiso 1 1 calc R U . . .
Br35 Br 0.11496(16) 0.6222(4) 0.09185(14) 0.0828(17) Uani 0.404(5) 1 d D U P D
2
C351 C 0.0932(9) 0.648(3) 0.1766(10) 0.134(13) Uani 0.404(5) 1 d D U P D 2
H351 H 0.1048 0.6437 0.2088 0.161 Uiso 0.404(5) 1 calc R U P D 2
C352 C 0.0840(10) 0.750(3) 0.1718(12) 0.132(13) Uani 0.404(5) 1 d D U P D 2
H35A H 0.1060 0.7842 0.1893 0.159 Uiso 0.404(5) 1 calc R U P D 2
H35B H 0.0819 0.7677 0.1406 0.159 Uiso 0.404(5) 1 calc R U P D 2
C353 C 0.0475(11) 0.777(4) 0.1865(13) 0.132(13) Uani 0.404(5) 1 d D U P D 2
H35C H 0.0426 0.8416 0.1810 0.159 Uiso 0.404(5) 1 calc R U P D 2
H35D H 0.0505 0.7662 0.2186 0.159 Uiso 0.404(5) 1 calc R U P D 2
C354 C 0.0122(10) 0.721(4) 0.1613(13) 0.135(13) Uani 0.404(5) 1 d D U P D 2
H35E H -0.0092 0.7248 0.1777 0.162 Uiso 0.404(5) 1 calc R U P D 2
H35F H 0.0030 0.7489 0.1320 0.162 Uiso 0.404(5) 1 calc R U P D 2
C355 C 0.0211(10) 0.631(4) 0.1556(14) 0.137(13) Uani 0.404(5) 1 d D U P D 2
H355 H 0.0024 0.5933 0.1384 0.165 Uiso 0.404(5) 1 calc R U P D 2
C356 C 0.0568(10) 0.598(3) 0.1749(12) 0.137(13) Uani 0.404(5) 1 d D U P D 2
H356 H 0.0580 0.5399 0.1879 0.164 Uiso 0.404(5) 1 calc R U P D 2
C357 C 0.1260(8) 0.615(3) 0.1574(7) 0.112(16) Uani 0.404(5) 1 d D U P D 2
H357 H 0.1297 0.5497 0.1654 0.135 Uiso 0.404(5) 1 calc R U P D 2
C358 C 0.1652(9) 0.662(5) 0.1736(13) 0.110(17) Uani 0.404(5) 1 d D U P D 2
H35G H 0.1622 0.7258 0.1649 0.132 Uiso 0.404(5) 1 calc R U P D 2
H35H H 0.1711 0.6598 0.2063 0.132 Uiso 0.404(5) 1 calc R U P D 2
C359 C 0.1998(8) 0.625(4) 0.1572(16) 0.115(17) Uani 0.404(5) 1 d D U P D 2
H35I H 0.2134 0.5808 0.1789 0.138 Uiso 0.404(5) 1 calc R U P D 2
H35J H 0.1905 0.5922 0.1292 0.138 Uiso 0.404(5) 1 calc R U P D 2
C360 C 0.2248(16) 0.688(5) 0.151(2) 0.17(2) Uani 0.404(5) 1 d D U P D 2
H36A H 0.2109 0.7418 0.1371 0.205 Uiso 0.404(5) 1 calc R U P D 2
H36B H 0.2421 0.6656 0.1314 0.205 Uiso 0.404(5) 1 calc R U P D 2
C361 C 0.2481(15) 0.709(5) 0.197(2) 0.14(3) Uani 0.404(5) 1 d D U P D 2
H36C H 0.2673 0.7561 0.1951 0.210 Uiso 0.404(5) 1 calc R U P D 2
H36D H 0.2304 0.7308 0.2158 0.210 Uiso 0.404(5) 1 calc R U P D 2
H36E H 0.2614 0.6551 0.2102 0.210 Uiso 0.404(5) 1 calc R U P D 2
Br40 Br 0.12968(10) 0.87571(19) 0.07648(11) 0.1233(10) Uani 1 1 d D . . . .
C401 C 0.1504(6) 1.0262(15) 0.1319(6) 0.119(8) Uani 1 1 d D U . . .
H401 H 0.1430 1.0878 0.1403 0.143 Uiso 1 1 calc R U . . .
C402 C 0.1938(6) 1.0352(17) 0.1294(6) 0.102(7) Uani 1 1 d D U . . .
H40A H 0.2033 0.9763 0.1211 0.123 Uiso 1 1 calc R U . . .
H40B H 0.1962 1.0784 0.1057 0.123 Uiso 1 1 calc R U . . .
C403 C 0.2196(5) 1.0662(18) 0.1720(6) 0.111(8) Uani 1 1 d D U . . .
H40C H 0.2090 1.1208 0.1835 0.133 Uiso 1 1 calc R U . . .
H40D H 0.2463 1.0787 0.1677 0.133 Uiso 1 1 calc R U . . .
C404 C 0.2189(6) 0.982(2) 0.2045(8) 0.133(9) Uani 1 1 d D U . . .
H40E H 0.2338 0.9316 0.1953 0.159 Uiso 1 1 calc R U . . .
H40F H 0.2312 0.9992 0.2350 0.159 Uiso 1 1 calc R U . . .
C405 C 0.1801(7) 0.955(2) 0.2031(9) 0.141(10) Uani 1 1 d D U . . .
H405 H 0.1756 0.9217 0.2277 0.169 Uiso 1 1 calc R U . . .
C406 C 0.1491(7) 0.9712(17) 0.1716(7) 0.117(8) Uani 1 1 d D U . . .
H406 H 0.1249 0.9461 0.1748 0.141 Uiso 1 1 calc R U . . .
C407 C 0.1209(7) 1.0050(12) 0.0910(7) 0.124(9) Uani 1 1 d D U . . .
H407 H 0.0940 1.0134 0.0965 0.149 Uiso 1 1 calc R U . . .
C408 C 0.1264(7) 1.0586(14) 0.0483(6) 0.120(8) Uani 1 1 d D U . . .
H40G H 0.1334 1.1212 0.0573 0.144 Uiso 1 1 calc R U . . .
H40H H 0.1488 1.0322 0.0379 0.144 Uiso 1 1 calc R U . . .
C409 C 0.0924(7) 1.0616(17) 0.0096(7) 0.103(7) Uani 1 1 d D U . . .
H40I H 0.0968 1.1118 -0.0098 0.124 Uiso 1 1 calc R U . . .
H40J H 0.0926 1.0055 -0.0074 0.124 Uiso 1 1 calc R U . . .
C410 C 0.0575(7) 1.0712(17) 0.0184(12) 0.145(11) Uani 1 1 d D U . . .
H41A H 0.0543 1.0301 0.0425 0.174 Uiso 1 1 calc R U . . .
H41B H 0.0377 1.0555 -0.0080 0.174 Uiso 1 1 calc R U . . .
C411 C 0.0514(8) 1.1700(19) 0.0321(15) 0.179(16) Uani 1 1 d D U . . .
H41C H 0.0253 1.1765 0.0386 0.269 Uiso 1 1 calc R U . . .
H41D H 0.0708 1.1851 0.0584 0.269 Uiso 1 1 calc R U . . .
H41E H 0.0542 1.2105 0.0080 0.269 Uiso 1 1 calc R U . . .
Br45 Br 0.68811(13) 0.4386(3) 0.68779(18) 0.109(2) Uani 0.547(8) 1 d D U P E 1
C451 C 0.7413(7) 0.364(2) 0.7636(8) 0.113(12) Uani 0.547(8) 1 d D U P E 1
H451 H 0.7683 0.3407 0.7731 0.136 Uiso 0.547(8) 1 calc R U P E 1
C452 C 0.7151(9) 0.294(2) 0.7819(9) 0.099(11) Uani 0.547(8) 1 d D U P E 1
H45A H 0.6882 0.2993 0.7650 0.119 Uiso 0.547(8) 1 calc R U P E 1
H45B H 0.7244 0.2326 0.7765 0.119 Uiso 0.547(8) 1 calc R U P E 1
C453 C 0.7147(9) 0.303(2) 0.8289(9) 0.106(12) Uani 0.547(8) 1 d D U P E 1
H45C H 0.7409 0.2899 0.8465 0.127 Uiso 0.547(8) 1 calc R U P E 1
H45D H 0.6963 0.2589 0.8374 0.127 Uiso 0.547(8) 1 calc R U P E 1
C454 C 0.7022(8) 0.400(3) 0.8390(11) 0.094(11) Uani 0.547(8) 1 d D U P E 1
H45E H 0.6747 0.4102 0.8249 0.113 Uiso 0.547(8) 1 calc R U P E 1
H45F H 0.7047 0.4081 0.8712 0.113 Uiso 0.547(8) 1 calc R U P E 1
C455 C 0.7256(13) 0.463(3) 0.8231(12) 0.131(14) Uani 0.547(8) 1 d D U P E 1
H455 H 0.7306 0.5183 0.8382 0.158 Uiso 0.547(8) 1 calc R U P E 1
C456 C 0.7413(9) 0.449(2) 0.7880(11) 0.113(13) Uani 0.547(8) 1 d D U P E 1
H456 H 0.7538 0.4985 0.7775 0.135 Uiso 0.547(8) 1 calc R U P E 1
C457 C 0.7354(5) 0.3688(17) 0.7147(7) 0.098(9) Uani 0.547(8) 1 d D U P E 1
H457 H 0.7576 0.4060 0.7089 0.118 Uiso 0.547(8) 1 calc R U P E 1
C458 C 0.7361(7) 0.286(2) 0.6868(9) 0.106(10) Uani 0.547(8) 1 d D U P E 1
H45G H 0.7341 0.3068 0.6560 0.127 Uiso 0.547(8) 1 calc R U P E 1
H45H H 0.7119 0.2524 0.6876 0.127 Uiso 0.547(8) 1 calc R U P E 1
C459 C 0.7694(7) 0.217(2) 0.6956(12) 0.110(10) Uani 0.547(8) 1 d D U P E 1
H45I H 0.7938 0.2506 0.6955 0.131 Uiso 0.547(8) 1 calc R U P E 1
H45J H 0.7709 0.1943 0.7259 0.131 Uiso 0.547(8) 1 calc R U P E 1
C460 C 0.7691(11) 0.148(3) 0.6698(12) 0.127(14) Uani 0.547(8) 1 d D U P E 1
H46A H 0.7678 0.1698 0.6393 0.153 Uiso 0.547(8) 1 calc R U P E 1
H46B H 0.7452 0.1130 0.6701 0.153 Uiso 0.547(8) 1 calc R U P E 1
C461 C 0.8039(10) 0.085(3) 0.6815(17) 0.16(2) Uani 0.547(8) 1 d D U P E 1
H46C H 0.8011 0.0355 0.6604 0.241 Uiso 0.547(8) 1 calc R U P E 1
H46D H 0.8278 0.1184 0.6805 0.241 Uiso 0.547(8) 1 calc R U P E 1
H46E H 0.8052 0.0614 0.7113 0.241 Uiso 0.547(8) 1 calc R U P E 1
Br50 Br 0.0489(2) 0.5708(3) 0.14571(15) 0.136(2) Uani 0.596(5) 1 d D U P D 1
C501 C 0.0367(11) 0.760(2) 0.1611(14) 0.167(16) Uani 0.596(5) 1 d D U P D 1
H501 H 0.0320 0.7375 0.1900 0.200 Uiso 0.596(5) 1 calc R U P D 1
C502 C -0.0036(10) 0.757(3) 0.1280(16) 0.173(18) Uani 0.596(5) 1 d D U P D 1
H50A H -0.0092 0.6942 0.1192 0.208 Uiso 0.596(5) 1 calc R U P D 1
H50B H -0.0238 0.7767 0.1443 0.208 Uiso 0.596(5) 1 calc R U P D 1
C503 C -0.0082(13) 0.812(3) 0.0876(14) 0.163(17) Uani 0.596(5) 1 d D U P D 1
H50C H -0.0359 0.8128 0.0730 0.195 Uiso 0.596(5) 1 calc R U P D 1
H50D H 0.0066 0.7834 0.0670 0.195 Uiso 0.596(5) 1 calc R U P D 1
C504 C 0.0065(13) 0.910(3) 0.0976(15) 0.160(17) Uani 0.596(5) 1 d D U P D 1
H50E H 0.0167 0.9329 0.0720 0.192 Uiso 0.596(5) 1 calc R U P D 1
H50F H -0.0158 0.9481 0.1010 0.192 Uiso 0.596(5) 1 calc R U P D 1
C505 C 0.0355(18) 0.918(3) 0.1354(19) 0.21(2) Uani 0.596(5) 1 d D U P D 1
H505 H 0.0485 0.9740 0.1391 0.257 Uiso 0.596(5) 1 calc R U P D 1
C506 C 0.0477(13) 0.857(2) 0.1675(14) 0.186(18) Uani 0.596(5) 1 d D U P D 1
H506 H 0.0635 0.8755 0.1945 0.223 Uiso 0.596(5) 1 calc R U P D 1
C507 C 0.0660(10) 0.6988(15) 0.1476(18) 0.176(16) Uani 0.596(5) 1 d D U P D 1
H507 H 0.0663 0.7150 0.1163 0.211 Uiso 0.596(5) 1 calc R U P D 1
C508 C 0.1090(11) 0.697(3) 0.171(2) 0.21(2) Uani 0.596(5) 1 d D U P D 1
H50G H 0.1209 0.7553 0.1661 0.251 Uiso 0.596(5) 1 calc R U P D 1
H50H H 0.1102 0.6907 0.2031 0.251 Uiso 0.596(5) 1 calc R U P D 1
C509 C 0.1330(14) 0.622(3) 0.156(2) 0.21(3) Uani 0.596(5) 1 d D U P D 1
H50I H 0.1365 0.5734 0.1783 0.256 Uiso 0.596(5) 1 calc R U P D 1
H50J H 0.1186 0.5969 0.1279 0.256 Uiso 0.596(5) 1 calc R U P D 1
C510 C 0.1675(16) 0.649(5) 0.150(2) 0.23(3) Uani 0.596(5) 1 d D U P D 1
H51A H 0.1702 0.7150 0.1546 0.279 Uiso 0.596(5) 1 calc R U P D 1
H51B H 0.1714 0.6341 0.1205 0.279 Uiso 0.596(5) 1 calc R U P D 1
C511 C 0.1971(15) 0.599(4) 0.185(2) 0.22(3) Uani 0.596(5) 1 d D U P D 1
H51C H 0.2234 0.6170 0.1829 0.333 Uiso 0.596(5) 1 calc R U P D 1
H51D H 0.1927 0.6150 0.2148 0.333 Uiso 0.596(5) 1 calc R U P D 1
H51E H 0.1939 0.5345 0.1809 0.333 Uiso 0.596(5) 1 calc R U P D 1
Br55 Br 0.0399(4) 0.0799(9) 0.4683(4) 0.225(5) Uani 0.5 1 d D U P F -1
C551 C 0.0567(11) -0.062(3) 0.5331(15) 0.21(2) Uani 0.5 1 d D U P F -1
H551 H 0.0465 -0.1208 0.5420 0.248 Uiso 0.5 1 calc R U P F -1
C552 C 0.0598(13) -0.005(5) 0.5757(19) 0.22(2) Uani 0.5 1 d D U P F -1
H55A H 0.0580 0.0593 0.5670 0.261 Uiso 0.5 1 calc R U P F -1
H55B H 0.0369 -0.0183 0.5889 0.261 Uiso 0.5 1 calc R U P F -1
C553 C 0.0952(15) -0.016(5) 0.6104(15) 0.19(2) Uani 0.5 1 d D U P F -1
H55C H 0.0947 -0.0759 0.6245 0.233 Uiso 0.5 1 calc R U P F -1
H55D H 0.0960 0.0302 0.6334 0.233 Uiso 0.5 1 calc R U P F -1
C554 C 0.1321(12) -0.008(4) 0.5892(19) 0.136(18) Uani 0.5 1 d D U P F -1
H55E H 0.1340 0.0532 0.5777 0.164 Uiso 0.5 1 calc R U P F -1
H55F H 0.1558 -0.0208 0.6116 0.164 Uiso 0.5 1 calc R U P F -1
C555 C 0.1285(9) -0.070(5) 0.5550(16) 0.141(18) Uani 0.5 1 d D U P F -1
H555 H 0.1511 -0.1034 0.5521 0.170 Uiso 0.5 1 calc R U P F -1
C556 C 0.0955(12) -0.087(5) 0.5256(17) 0.16(2) Uani 0.5 1 d D U P F -1
H556 H 0.0973 -0.1163 0.4988 0.197 Uiso 0.5 1 calc R U P F -1
C557 C 0.0258(11) -0.034(3) 0.4951(17) 0.20(2) Uani 0.5 1 d D U P F -1
H557 H 0.0259 -0.0812 0.4720 0.240 Uiso 0.5 1 calc R U P F -1
C558 C -0.0164(10) -0.029(5) 0.501(2) 0.22(2) Uani 0.5 1 d D U P F -1
H55G H -0.0220 -0.0882 0.5134 0.259 Uiso 0.5 1 calc R U P F -1
H55H H -0.0166 0.0151 0.5251 0.259 Uiso 0.5 1 calc R U P F -1
C559 C -0.0513(11) -0.008(8) 0.4659(18) 0.22(3) Uani 0.5 1 d D U P F -1
H55I H -0.0483 0.0542 0.4552 0.270 Uiso 0.5 1 calc R U P F -1
H55J H -0.0516 -0.0489 0.4408 0.270 Uiso 0.5 1 calc R U P F -1
C560 C -0.0853(12) -0.013(7) 0.4782(16) 0.19(3) Uani 0.5 1 d D U P F -1
H56A H -0.0889 0.0391 0.4968 0.226 Uiso 0.5 1 calc R U P F -1
H56B H -0.0864 -0.0685 0.4955 0.226 Uiso 0.5 1 calc R U P F -1
C561 C -0.1176(11) -0.015(6) 0.4362(15) 0.14(2) Uani 0.5 1 d D U P F -1
H56C H -0.1430 -0.0187 0.4446 0.210 Uiso 0.5 1 calc R U P F -1
H56D H -0.1163 0.0406 0.4193 0.210 Uiso 0.5 1 calc R U P F -1
H56E H -0.1138 -0.0666 0.4181 0.210 Uiso 0.5 1 calc R U P F -1
Br60 Br -0.07365(16) 0.6369(4) -0.0184(2) 0.0943(18) Uani 0.404(5) 1 d D U P D
-2
C601 C 0.0022(9) 0.585(2) 0.0229(12) 0.105(14) Uani 0.404(5) 1 d D U P D -2
H601 H 0.0231 0.5887 0.0499 0.127 Uiso 0.404(5) 1 calc R U P D -2
C602 C 0.0231(10) 0.607(2) -0.0164(15) 0.100(14) Uani 0.404(5) 1 d D U P D -2
H60A H 0.0029 0.6235 -0.0423 0.120 Uiso 0.404(5) 1 calc R U P D -2
H60B H 0.0396 0.6607 -0.0083 0.120 Uiso 0.404(5) 1 calc R U P D -2
C603 C 0.0476(8) 0.535(3) -0.0301(14) 0.097(13) Uani 0.404(5) 1 d D U P D -2
H60C H 0.0713 0.5278 -0.0072 0.116 Uiso 0.404(5) 1 calc R U P D -2
H60D H 0.0556 0.5536 -0.0578 0.116 Uiso 0.404(5) 1 calc R U P D -2
C604 C 0.0252(12) 0.443(3) -0.0376(15) 0.111(14) Uani 0.404(5) 1 d D U P D -2
H60E H 0.0064 0.4450 -0.0659 0.134 Uiso 0.404(5) 1 calc R U P D -2
H60F H 0.0438 0.3941 -0.0388 0.134 Uiso 0.404(5) 1 calc R U P D -2
C605 C 0.006(2) 0.428(2) -0.003(2) 0.097(14) Uani 0.404(5) 1 d D U P D -2
H605 H 0.0033 0.3674 0.0048 0.116 Uiso 0.404(5) 1 calc R U P D -2
C606 C -0.0102(11) 0.489(2) 0.0196(12) 0.093(13) Uani 0.404(5) 1 d D U P D -2
H606 H -0.0301 0.4706 0.0344 0.112 Uiso 0.404(5) 1 calc R U P D -2
C607 C -0.0285(7) 0.6494(19) 0.0311(10) 0.072(10) Uani 0.404(5) 1 d D U P D -2
H607 H -0.0371 0.6283 0.0583 0.086 Uiso 0.404(5) 1 calc R U P D -2
C608 C -0.0203(11) 0.750(2) 0.0369(18) 0.122(17) Uani 0.404(5) 1 d D U P D -2
H60G H 0.0039 0.7572 0.0593 0.147 Uiso 0.404(5) 1 calc R U P D -2
H60H H -0.0149 0.7733 0.0087 0.147 Uiso 0.404(5) 1 calc R U P D -2
C609 C -0.0511(18) 0.809(3) 0.050(2) 0.14(2) Uani 0.404(5) 1 d D U P D -2
H60I H -0.0770 0.7915 0.0333 0.171 Uiso 0.404(5) 1 calc R U P D -2
H60J H -0.0511 0.8008 0.0820 0.171 Uiso 0.404(5) 1 calc R U P D -2
C610 C -0.044(2) 0.894(3) 0.042(3) 0.19(3) Uani 0.404(5) 1 d D U P D -2
H61A H -0.0385 0.9299 0.0696 0.222 Uiso 0.404(5) 1 calc R U P D -2
H61B H -0.0659 0.9216 0.0214 0.222 Uiso 0.404(5) 1 calc R U P D -2
C611 C -0.008(3) 0.887(6) 0.021(3) 0.23(4) Uani 0.404(5) 1 d D U P D -2
H61C H 0.0005 0.9467 0.0139 0.342 Uiso 0.404(5) 1 calc R U P D -2
H61D H 0.0135 0.8583 0.0424 0.342 Uiso 0.404(5) 1 calc R U P D -2
H61E H -0.0136 0.8501 -0.0055 0.342 Uiso 0.404(5) 1 calc R U P D -2
Br65 Br 0.0560(2) 0.3855(6) 0.45929(19) 0.087(3) Uani 0.353(7) 1 d D U P G -1
C651 C 0.0035(11) 0.390(3) 0.5210(14) 0.097(14) Uani 0.353(7) 1 d D U P G -1
H651 H 0.0259 0.4173 0.5419 0.116 Uiso 0.353(7) 1 calc R U P G -1
C652 C 0.0069(9) 0.285(3) 0.5240(15) 0.093(15) Uani 0.353(7) 1 d D U P G -1
H65A H 0.0267 0.2637 0.5077 0.112 Uiso 0.353(7) 1 calc R U P G -1
H65B H 0.0147 0.2661 0.5551 0.112 Uiso 0.353(7) 1 calc R U P G -1
C653 C -0.0323(12) 0.246(4) 0.5041(18) 0.133(19) Uani 0.353(7) 1 d D U P G -1
H65C H -0.0303 0.1802 0.5003 0.160 Uiso 0.353(7) 1 calc R U P G -1
H65D H -0.0424 0.2732 0.4749 0.160 Uiso 0.353(7) 1 calc R U P G -1
C654 C -0.0600(9) 0.268(4) 0.5370(14) 0.100(14) Uani 0.353(7) 1 d D U P G -1
H65E H -0.0871 0.2539 0.5229 0.120 Uiso 0.353(7) 1 calc R U P G -1
H65F H -0.0528 0.2300 0.5637 0.120 Uiso 0.353(7) 1 calc R U P G -1
C655 C -0.0570(14) 0.358(4) 0.5490(19) 0.098(14) Uani 0.353(7) 1 d D U P G -1
H655 H -0.0727 0.3791 0.5687 0.118 Uiso 0.353(7) 1 calc R U P G -1
C656 C -0.0335(9) 0.418(3) 0.5347(11) 0.093(13) Uani 0.353(7) 1 d D U P G -1
H656 H -0.0405 0.4798 0.5333 0.112 Uiso 0.353(7) 1 calc R U P G -1
C657 C 0.0054(11) 0.418(3) 0.4747(15) 0.107(16) Uani 0.353(7) 1 d D U P G -1
H657 H -0.0150 0.3832 0.4545 0.128 Uiso 0.353(7) 1 calc R U P G -1
C658 C -0.0032(11) 0.517(2) 0.4643(13) 0.072(12) Uani 0.353(7) 1 d D U P G -1
H65G H 0.0026 0.5287 0.4348 0.086 Uiso 0.353(7) 1 calc R U P G -1
H65H H -0.0315 0.5255 0.4617 0.086 Uiso 0.353(7) 1 calc R U P G -1
C659 C 0.0165(15) 0.590(3) 0.4942(17) 0.104(16) Uani 0.353(7) 1 d D U P G -1
H65I H 0.0067 0.5880 0.5221 0.125 Uiso 0.353(7) 1 calc R U P G -1
H65J H 0.0447 0.5773 0.5015 0.125 Uiso 0.353(7) 1 calc R U P G -1
C660 C 0.0116(17) 0.672(3) 0.4783(18) 0.11(2) Uani 0.353(7) 1 d D U P G -1
H66A H -0.0007 0.6699 0.4466 0.134 Uiso 0.353(7) 1 calc R U P G -1
H66B H 0.0372 0.7020 0.4809 0.134 Uiso 0.353(7) 1 calc R U P G -1
C661 C -0.014(2) 0.727(4) 0.503(3) 0.13(3) Uani 0.353(7) 1 d D U P G -1
H66C H -0.0171 0.7875 0.4908 0.195 Uiso 0.353(7) 1 calc R U P G -1
H66D H -0.0392 0.6978 0.5001 0.195 Uiso 0.353(7) 1 calc R U P G -1
H66E H -0.0013 0.7299 0.5343 0.195 Uiso 0.353(7) 1 calc R U P G -1
C90A C -0.053(3) 0.465(7) 0.537(4) 0.087(17) Uani 0.147(7) 1 d D U P G -2
H90A H -0.0786 0.4957 0.5310 0.104 Uiso 0.147(7) 1 calc R U P G -2
H90B H -0.0440 0.4645 0.5699 0.104 Uiso 0.147(7) 1 calc R U P G -2
C90B C -0.058(3) 0.367(6) 0.521(5) 0.089(17) Uani 0.147(7) 1 d D U P G -2
H90C H -0.0850 0.3583 0.5037 0.107 Uiso 0.147(7) 1 calc R U P G -2
H90D H -0.0542 0.3251 0.5460 0.107 Uiso 0.147(7) 1 calc R U P G -2
C90C C -0.028(3) 0.349(7) 0.491(4) 0.089(18) Uani 0.147(7) 1 d D U P G -2
H90E H -0.0336 0.3875 0.4648 0.107 Uiso 0.147(7) 1 calc R U P G -2
H90F H -0.0297 0.2852 0.4817 0.107 Uiso 0.147(7) 1 calc R U P G -2
C90D C 0.012(3) 0.370(6) 0.520(5) 0.088(18) Uani 0.147(7) 1 d D U P G -2
H90G H 0.0158 0.3367 0.5478 0.106 Uiso 0.147(7) 1 calc R U P G -2
H90H H 0.0328 0.3506 0.5037 0.106 Uiso 0.147(7) 1 calc R U P G -2
C90E C 0.016(2) 0.472(7) 0.529(4) 0.088(17) Uani 0.147(7) 1 d D U P G -2
H90I H 0.0264 0.4822 0.5605 0.106 Uiso 0.147(7) 1 calc R U P G -2
H90J H 0.0339 0.4988 0.5116 0.106 Uiso 0.147(7) 1 calc R U P G -2
C90F C -0.024(3) 0.517(5) 0.516(4) 0.088(17) Uani 0.147(7) 1 d D U P G -2
H90K H -0.0326 0.5174 0.4836 0.106 Uiso 0.147(7) 1 calc R U P G -2
H90L H -0.0223 0.5803 0.5265 0.106 Uiso 0.147(7) 1 calc R U P G -2
C91A C 0.7312(15) 0.353(3) 0.7539(13) 0.113(8) Uani 0.453(8) 1 d D U P E 2
H91A H 0.7170 0.3441 0.7782 0.136 Uiso 0.453(8) 1 calc R U P E 2
H91B H 0.7492 0.4042 0.7613 0.136 Uiso 0.453(8) 1 calc R U P E 2
C91B C 0.7027(11) 0.369(3) 0.7100(12) 0.108(7) Uani 0.453(8) 1 d D U P E 2
H91C H 0.6831 0.3207 0.7053 0.130 Uiso 0.453(8) 1 calc R U P E 2
H91D H 0.6889 0.4266 0.7120 0.130 Uiso 0.453(8) 1 calc R U P E 2
C91C C 0.7224(12) 0.373(2) 0.6708(12) 0.097(7) Uani 0.453(8) 1 d D U P E 2
H91E H 0.7477 0.4045 0.6778 0.117 Uiso 0.453(8) 1 calc R U P E 2
H91F H 0.7058 0.4017 0.6449 0.117 Uiso 0.453(8) 1 calc R U P E 2
C91D C 0.7273(14) 0.269(3) 0.6639(12) 0.108(7) Uani 0.453(8) 1 d D U P E 2
H91G H 0.7041 0.2470 0.6432 0.130 Uiso 0.453(8) 1 calc R U P E 2
H91H H 0.7501 0.2596 0.6501 0.130 Uiso 0.453(8) 1 calc R U P E 2
C91E C 0.7325(15) 0.215(3) 0.7062(13) 0.113(7) Uani 0.453(8) 1 d D U P E 2
H91I H 0.7472 0.1596 0.7025 0.136 Uiso 0.453(8) 1 calc R U P E 2
H91J H 0.7067 0.1968 0.7113 0.136 Uiso 0.453(8) 1 calc R U P E 2
C91F C 0.7540(12) 0.266(3) 0.7466(14) 0.116(7) Uani 0.453(8) 1 d D U P E 2
H91K H 0.7803 0.2826 0.7423 0.139 Uiso 0.453(8) 1 calc R U P E 2
H91L H 0.7568 0.2274 0.7730 0.139 Uiso 0.453(8) 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
N101 Zn1 N161 101.6(6) . 3_545
N101 Zn1 I11 110.4(5) . .
N161 Zn1 I11 107.5(5) 3_545 .
N101 Zn1 I12 104.6(5) . .
N161 Zn1 I12 107.6(5) 3_545 .
I11 Zn1 I12 123.1(5) . .
N161 Zn1A N101 100.1(10) 3_545 .
N161 Zn1A I14 115.4(8) 3_545 .
N101 Zn1A I14 104.2(10) . .
N161 Zn1A I13 104.6(10) 3_545 .
N101 Zn1A I13 103.4(8) . .
I14 Zn1A I13 125.5(11) . .
N111 Zn2 N141 103.0(3) . .
N111 Zn2 I22 107.0(3) . .
N141 Zn2 I22 105.9(3) . .
N111 Zn2 I21 106.1(3) . .
N141 Zn2 I21 106.7(3) . .
I22 Zn2 I21 126.00(6) . .
N261 Zn3 N121 97.1(3) 3_546 .
N261 Zn3 I32 108.6(2) 3_546 .
N121 Zn3 I32 106.1(3) . .
N261 Zn3 I31 104.1(2) 3_546 .
N121 Zn3 I31 109.1(3) . .
I32 Zn3 I31 127.69(6) . .
N201 Zn4 N151 97.0(4) . .
N201 Zn4 I43 112.4(4) . .
N151 Zn4 I43 105.4(6) . .
N201 Zn4 I42 105.0(3) . .
N151 Zn4 I42 111.3(3) . .
N201 Zn4 I41 107.1(3) . .
N151 Zn4 I41 103.3(3) . .
I42 Zn4 I41 128.68(11) . .
N201 Zn4 I44 101.4(4) . .
N151 Zn4 I44 103.1(7) . .
I43 Zn4 I44 131.9(6) . .
N211 Zn5 N241 100.4(4) . .
N211 Zn5 I53 107.4(6) . .
N241 Zn5 I53 107.4(6) . .
N211 Zn5 I52 106.0(3) . .
N241 Zn5 I52 112.8(3) . .
N211 Zn5 I51 108.5(3) . .
N241 Zn5 I51 105.6(3) . .
I52 Zn5 I51 121.4(2) . .
N211 Zn5 I54 106.1(4) . .
N241 Zn5 I54 106.2(6) . .
I53 Zn5 I54 126.3(7) . .
N251 Zn6 N221 101.5(4) . 3
N251 Zn6 I62 107.5(2) . .
N221 Zn6 I62 107.8(3) 3 .
N251 Zn6 I61 106.1(3) . .
N221 Zn6 I61 104.7(3) 3 .
I62 Zn6 I61 126.64(6) . .
C106 N101 C102 119.7(9) . .
C106 N101 Zn1 122.2(8) . .
C102 N101 Zn1 117.6(8) . .
C106 N101 Zn1A 120.0(9) . .
C102 N101 Zn1A 120.3(9) . .
N101 C102 C103 121.5(11) . .
N101 C102 H102 119.3 . .
C103 C102 H102 119.3 . .
C102 C103 C104 118.9(10) . .
C102 C103 H103 120.5 . .
C104 C103 H103 120.5 . .
C105 C104 C103 119.0(9) . .
C105 C104 C131 120.7(9) . .
C103 C104 C131 120.2(9) . .
C104 C105 C106 117.5(11) . .
C104 C105 H105 121.3 . .
C106 C105 H105 121.3 . .
N101 C106 C105 123.0(11) . .
N101 C106 H106 118.5 . .
C105 C106 H106 118.5 . .
C112 N111 C116 117.8(9) . .
C112 N111 Zn2 123.9(8) . .
C116 N111 Zn2 118.3(7) . .
N111 C112 C113 123.3(10) . .
N111 C112 H112 118.4 . .
C113 C112 H112 118.4 . .
C114 C113 C112 118.7(9) . .
C114 C113 H113 120.6 . .
C112 C113 H113 120.6 . .
C113 C114 C115 119.6(9) . .
C113 C114 C133 121.7(9) . .
C115 C114 C133 118.7(9) . .
C116 C115 C114 117.6(10) . .
C116 C115 H115 121.2 . .
C114 C115 H115 121.2 . .
N111 C116 C115 122.9(10) . .
N111 C116 H116 118.5 . .
C115 C116 H116 118.5 . .
C122 N121 C126 119.8(9) . .
C122 N121 Zn3 118.2(7) . .
C126 N121 Zn3 121.6(7) . .
N121 C122 C123 121.7(10) . .
N121 C122 H122 119.2 . .
C123 C122 H122 119.2 . .
C124 C123 C122 118.2(10) . .
C124 C123 H123 120.9 . .
C122 C123 H123 120.9 . .
C123 C124 C125 119.4(10) . .
C123 C124 C135 120.3(8) . .
C125 C124 C135 120.3(9) . .
C126 C125 C124 118.2(10) . .
C126 C125 H125 120.9 . .
C124 C125 H125 120.9 . .
N121 C126 C125 122.8(9) . .
N121 C126 H126 118.6 . .
C125 C126 H126 118.6 . .
N136 C131 N132 125.2(9) . .
N136 C131 C104 116.9(8) . .
N132 C131 C104 117.9(8) . .
C133 N132 C131 112.6(9) . .
N134 C133 N132 128.0(9) . .
N134 C133 C114 116.6(8) . .
N132 C133 C114 115.4(9) . .
C133 N134 C135 113.3(8) . .
N136 C135 N134 125.0(9) . .
N136 C135 C124 117.0(9) . .
N134 C135 C124 117.9(8) . .
C135 N136 C131 115.7(9) . .
C142 N141 C146 118.4(10) . .
C142 N141 Zn2 119.9(7) . .
C146 N141 Zn2 121.6(8) . .
N141 C142 C143 123.6(10) . .
N141 C142 H142 118.2 . .
C143 C142 H142 118.2 . .
C142 C143 C144 119.6(12) . .
C142 C143 H143 120.2 . .
C144 C143 H143 120.2 . .
C143 C144 C145 117.0(10) . .
C143 C144 C171 124.3(10) . .
C145 C144 C171 118.7(9) . .
C146 C145 C144 118.7(10) . .
C146 C145 H145 120.6 . .
C144 C145 H145 120.6 . .
N141 C146 C145 122.6(11) . .
N141 C146 H146 118.7 . .
C145 C146 H146 118.7 . .
C152 N151 C156 119.9(9) . .
C152 N151 Zn4 115.9(7) . .
C156 N151 Zn4 123.5(8) . .
N151 C152 C153 121.2(11) . .
N151 C152 H152 119.4 . .
C153 C152 H152 119.4 . .
C152 C153 C154 118.6(11) . .
C152 C153 H153 120.7 . .
C154 C153 H153 120.7 . .
C155 C154 C153 119.3(10) . .
C155 C154 C173 121.5(9) . .
C153 C154 C173 119.2(10) . .
C154 C155 C156 118.2(9) . .
C154 C155 H155 120.9 . .
C156 C155 H155 120.9 . .
N151 C156 C155 122.6(10) . .
N151 C156 H156 118.7 . .
C155 C156 H156 118.7 . .
C162 N161 C166 117.1(9) . .
C162 N161 Zn1A 119.6(10) . 3_455
C166 N161 Zn1A 123.3(10) . 3_455
C162 N161 Zn1 125.7(8) . 3_455
C166 N161 Zn1 116.9(8) . 3_455
N161 C162 C163 122.7(10) . .
N161 C162 H162 118.7 . .
C163 C162 H162 118.7 . .
C164 C163 C162 118.8(10) . .
C164 C163 H163 120.6 . .
C162 C163 H163 120.6 . .
C163 C164 C165 118.5(10) . .
C163 C164 C175 121.6(9) . .
C165 C164 C175 120.0(9) . .
C164 C165 C166 117.8(11) . .
C164 C165 H165 121.1 . .
C166 C165 H165 121.1 . .
N161 C166 C165 125.1(11) . .
N161 C166 H166 117.5 . .
C165 C166 H166 117.5 . .
N176 C171 N172 127.0(9) . .
N176 C171 C144 117.2(9) . .
N172 C171 C144 115.8(9) . .
C171 N172 C173 113.8(9) . .
N172 C173 N174 126.1(9) . .
N172 C173 C154 119.0(9) . .
N174 C173 C154 114.9(9) . .
C175 N174 C173 111.9(9) . .
N176 C175 N174 125.7(10) . .
N176 C175 C164 121.2(9) . .
N174 C175 C164 113.1(9) . .
C171 N176 C175 115.2(9) . .
C202 N201 C206 117.8(10) . .
C202 N201 Zn4 120.0(8) . .
C206 N201 Zn4 121.8(7) . .
N201 C202 C203 123.2(11) . .
N201 C202 H202 118.4 . .
C203 C202 H202 118.4 . .
C202 C203 C204 118.6(10) . .
C202 C203 H203 120.7 . .
C204 C203 H203 120.7 . .
C205 C204 C203 119.2(10) . .
C205 C204 C231 120.4(9) . .
C203 C204 C231 120.4(9) . .
C204 C205 C206 119.5(10) . .
C204 C205 H205 120.3 . .
C206 C205 H205 120.3 . .
N201 C206 C205 121.6(9) . .
N201 C206 H206 119.2 . .
C205 C206 H206 119.2 . .
C212 N211 C216 118.0(9) . .
C212 N211 Zn5 121.0(8) . .
C216 N211 Zn5 120.9(7) . .
N211 C212 C213 122.3(11) . .
N211 C212 H212 118.9 . .
C213 C212 H212 118.9 . .
C214 C213 C212 120.3(11) . .
C214 C213 H213 119.9 . .
C212 C213 H213 119.9 . .
C213 C214 C215 118.0(10) . .
C213 C214 C233 121.8(10) . .
C215 C214 C233 120.2(10) . .
C214 C215 C216 120.9(11) . .
C214 C215 H215 119.6 . .
C216 C215 H215 119.6 . .
N211 C216 C215 120.5(10) . .
N211 C216 H216 119.8 . .
C215 C216 H216 119.8 . .
C222 N221 C226 118.7(10) . .
C222 N221 Zn6 119.0(7) . 3_445
C226 N221 Zn6 122.3(8) . 3_445
N221 C222 C223 123.7(10) . .
N221 C222 H222 118.1 . .
C223 C222 H222 118.1 . .
C222 C223 C224 118.0(10) . .
C222 C223 H223 121.0 . .
C224 C223 H223 121.0 . .
C225 C224 C223 119.2(10) . .
C225 C224 C235 120.4(9) . .
C223 C224 C235 120.4(9) . .
C224 C225 C226 118.0(9) . .
C224 C225 H225 121.0 . .
C226 C225 H225 121.0 . .
N221 C226 C225 122.3(10) . .
N221 C226 H226 118.9 . .
C225 C226 H226 118.9 . .
N236 C231 N232 126.3(9) . .
N236 C231 C204 117.1(8) . .
N232 C231 C204 116.5(9) . .
C233 N232 C231 112.7(9) . .
N234 C233 N232 125.9(10) . .
N234 C233 C214 117.3(10) . .
N232 C233 C214 116.7(10) . .
C233 N234 C235 116.0(9) . .
N234 C235 N236 124.3(9) . .
N234 C235 C224 117.8(9) . .
N236 C235 C224 117.8(9) . .
C231 N236 C235 114.7(8) . .
C246 N241 C242 118.2(11) . .
C246 N241 Zn5 124.0(8) . .
C242 N241 Zn5 117.7(8) . .
C243 C242 N241 122.0(12) . .
C243 C242 H242 119.0 . .
N241 C242 H242 119.0 . .
C242 C243 C244 119.8(11) . .
C242 C243 H243 120.1 . .
C244 C243 H243 120.1 . .
C245 C244 C243 117.7(10) . .
C245 C244 C271 123.0(10) . .
C243 C244 C271 119.2(10) . .
C244 C245 C246 120.0(12) . .
C244 C245 H245 120.0 . .
C246 C245 H245 120.0 . .
N241 C246 C245 122.0(12) . .
N241 C246 H246 119.0 . .
C245 C246 H246 119.0 . .
C252 N251 C256 117.9(9) . .
C252 N251 Zn6 124.0(8) . .
C256 N251 Zn6 118.1(7) . .
N251 C252 C253 122.3(11) . .
N251 C252 H252 118.8 . .
C253 C252 H252 118.8 . .
C254 C253 C252 120.3(10) . .
C254 C253 H253 119.9 . .
C252 C253 H253 119.9 . .
C253 C254 C255 119.4(10) . .
C253 C254 C273 121.0(9) . .
C255 C254 C273 119.6(10) . .
C254 C255 C256 118.1(11) . .
C254 C255 H255 120.9 . .
C256 C255 H255 120.9 . .
N251 C256 C255 121.9(10) . .
N251 C256 H256 119.0 . .
C255 C256 H256 119.0 . .
C266 N261 C262 117.2(10) . .
C266 N261 Zn3 122.9(7) . 3_454
C262 N261 Zn3 119.6(7) . 3_454
N261 C262 C263 123.2(11) . .
N261 C262 H262 118.4 . .
C263 C262 H262 118.4 . .
C262 C263 C264 120.3(11) . .
C262 C263 H263 119.8 . .
C264 C263 H263 119.8 . .
C263 C264 C265 116.7(10) . .
C263 C264 C275 120.2(10) . .
C265 C264 C275 123.0(10) . .
C264 C265 C266 120.1(10) . .
C264 C265 H265 119.9 . .
C266 C265 H265 119.9 . .
N261 C266 C265 122.3(11) . .
N261 C266 H266 118.8 . .
C265 C266 H266 118.8 . .
N276 C271 N272 126.0(9) . .
N276 C271 C244 116.5(9) . .
N272 C271 C244 117.5(9) . .
C271 N272 C273 112.9(8) . .
N274 C273 N272 124.0(9) . .
N274 C273 C254 116.8(9) . .
N272 C273 C254 119.0(9) . .
C275 N274 C273 115.0(9) . .
N276 C275 N274 125.8(10) . .
N276 C275 C264 117.0(9) . .
N274 C275 C264 117.1(9) . .
C275 N276 C271 116.0(9) . .
C306 C301 C307 119.6(14) . .
C306 C301 C302 104.0(13) . .
C307 C301 C302 111.4(15) . .
C306 C301 H301 107.0 . .
C307 C301 H301 107.0 . .
C302 C301 H301 107.0 . .
C303 C302 C301 118.5(16) . .
C303 C302 H30A 107.7 . .
C301 C302 H30A 107.7 . .
C303 C302 H30B 107.7 . .
C301 C302 H30B 107.7 . .
H30A C302 H30B 107.1 . .
C302 C303 C304 106.9(14) . .
C302 C303 H30C 110.3 . .
C304 C303 H30C 110.3 . .
C302 C303 H30D 110.3 . .
C304 C303 H30D 110.3 . .
H30C C303 H30D 108.6 . .
C305 C304 C303 114.1(16) . .
C305 C304 H30E 108.7 . .
C303 C304 H30E 108.7 . .
C305 C304 H30F 108.7 . .
C303 C304 H30F 108.7 . .
H30E C304 H30F 107.6 . .
C306 C305 C304 124.9(15) . .
C306 C305 H305 117.5 . .
C304 C305 H305 117.5 . .
C305 C306 C301 127.3(15) . .
C305 C306 H306 116.4 . .
C301 C306 H306 116.4 . .
C301 C307 C308 118.2(16) . .
C301 C307 Br30 110.6(11) . .
C308 C307 Br30 111.5(13) . .
C301 C307 H307 105.1 . .
C308 C307 H307 105.1 . .
Br30 C307 H307 105.1 . .
C309 C308 C307 125(2) . .
C309 C308 H30G 106.1 . .
C307 C308 H30G 106.1 . .
C309 C308 H30H 106.1 . .
C307 C308 H30H 106.1 . .
H30G C308 H30H 106.3 . .
C310 C309 C308 116(3) . .
C310 C309 H30I 108.4 . .
C308 C309 H30I 108.4 . .
C310 C309 H30J 108.4 . .
C308 C309 H30J 108.4 . .
H30I C309 H30J 107.5 . .
C309 C310 C311 104(3) . .
C309 C310 H31A 110.9 . .
C311 C310 H31A 110.9 . .
C309 C310 H31B 110.9 . .
C311 C310 H31B 110.9 . .
H31A C310 H31B 108.9 . .
C310 C311 H31C 109.5 . .
C310 C311 H31D 109.5 . .
H31C C311 H31D 109.5 . .
C310 C311 H31E 109.5 . .
H31C C311 H31E 109.5 . .
H31D C311 H31E 109.5 . .
C356 C351 C357 124(3) . .
C356 C351 C352 109(2) . .
C357 C351 C352 117(2) . .
C356 C351 H351 100.7 . .
C357 C351 H351 100.7 . .
C352 C351 H351 100.7 . .
C353 C352 C351 114(3) . .
C353 C352 H35A 108.8 . .
C351 C352 H35A 108.8 . .
C353 C352 H35B 108.8 . .
C351 C352 H35B 108.8 . .
H35A C352 H35B 107.7 . .
C352 C353 C354 111(2) . .
C352 C353 H35C 109.5 . .
C354 C353 H35C 109.5 . .
C352 C353 H35D 109.5 . .
C354 C353 H35D 109.5 . .
H35C C353 H35D 108.1 . .
C355 C354 C353 113(3) . .
C355 C354 H35E 108.9 . .
C353 C354 H35E 108.9 . .
C355 C354 H35F 108.9 . .
C353 C354 H35F 108.9 . .
H35E C354 H35F 107.7 . .
C356 C355 C354 120(3) . .
C356 C355 H355 119.9 . .
C354 C355 H355 119.9 . .
C355 C356 C351 123(3) . .
C355 C356 H356 118.4 . .
C351 C356 H356 118.4 . .
C351 C357 C358 116(2) . .
C351 C357 Br35 112.3(19) . .
C358 C357 Br35 107(2) . .
C351 C357 H357 107.3 . .
C358 C357 H357 107.3 . .
Br35 C357 H357 107.3 . .
C359 C358 C357 117(3) . .
C359 C358 H35G 108.1 . .
C357 C358 H35G 108.1 . .
C359 C358 H35H 108.1 . .
C357 C358 H35H 108.1 . .
H35G C358 H35H 107.3 . .
C360 C359 C358 113(3) . .
C360 C359 H35I 109.0 . .
C358 C359 H35I 109.0 . .
C360 C359 H35J 109.0 . .
C358 C359 H35J 109.0 . .
H35I C359 H35J 107.8 . .
C359 C360 C361 105(3) . .
C359 C360 H36A 110.8 . .
C361 C360 H36A 110.8 . .
C359 C360 H36B 110.8 . .
C361 C360 H36B 110.8 . .
H36A C360 H36B 108.9 . .
C360 C361 H36C 109.5 . .
C360 C361 H36D 109.5 . .
H36C C361 H36D 109.5 . .
C360 C361 H36E 109.5 . .
H36C C361 H36E 109.5 . .
H36D C361 H36E 109.5 . .
C406 C401 C407 116.9(19) . .
C406 C401 C402 106.3(16) . .
C407 C401 C402 119.8(16) . .
C406 C401 H401 103.9 . .
C407 C401 H401 103.9 . .
C402 C401 H401 103.9 . .
C403 C402 C401 114.1(15) . .
C403 C402 H40A 108.7 . .
C401 C402 H40A 108.7 . .
C403 C402 H40B 108.7 . .
C401 C402 H40B 108.7 . .
H40A C402 H40B 107.6 . .
C402 C403 C404 103.1(17) . .
C402 C403 H40C 111.1 . .
C404 C403 H40C 111.1 . .
C402 C403 H40D 111.1 . .
C404 C403 H40D 111.1 . .
H40C C403 H40D 109.1 . .
C405 C404 C403 109.5(18) . .
C405 C404 H40E 109.8 . .
C403 C404 H40E 109.8 . .
C405 C404 H40F 109.8 . .
C403 C404 H40F 109.8 . .
H40E C404 H40F 108.2 . .
C406 C405 C404 128(2) . .
C406 C405 H405 115.9 . .
C404 C405 H405 115.9 . .
C405 C406 C401 123(2) . .
C405 C406 H406 118.4 . .
C401 C406 H406 118.4 . .
C401 C407 C408 114.8(17) . .
C401 C407 Br40 106.2(14) . .
C408 C407 Br40 104.3(12) . .
C401 C407 H407 110.4 . .
C408 C407 H407 110.4 . .
Br40 C407 H407 110.4 . .
C409 C408 C407 117.9(18) . .
C409 C408 H40G 107.8 . .
C407 C408 H40G 107.8 . .
C409 C408 H40H 107.8 . .
C407 C408 H40H 107.8 . .
H40G C408 H40H 107.2 . .
C410 C409 C408 118(2) . .
C410 C409 H40I 107.9 . .
C408 C409 H40I 107.9 . .
C410 C409 H40J 107.9 . .
C408 C409 H40J 107.9 . .
H40I C409 H40J 107.2 . .
C409 C410 C411 110(2) . .
C409 C410 H41A 109.7 . .
C411 C410 H41A 109.7 . .
C409 C410 H41B 109.7 . .
C411 C410 H41B 109.7 . .
H41A C410 H41B 108.2 . .
C410 C411 H41C 109.5 . .
C410 C411 H41D 109.5 . .
H41C C411 H41D 109.5 . .
C410 C411 H41E 109.5 . .
H41C C411 H41E 109.5 . .
H41D C411 H41E 109.5 . .
C456 C451 C457 118(2) . .
C456 C451 C452 109(2) . .
C457 C451 C452 114.9(18) . .
C456 C451 H451 104.4 . .
C457 C451 H451 104.4 . .
C452 C451 H451 104.4 . .
C453 C452 C451 115(2) . .
C453 C452 H45A 108.6 . .
C451 C452 H45A 108.6 . .
C453 C452 H45B 108.6 . .
C451 C452 H45B 108.6 . .
H45A C452 H45B 107.6 . .
C452 C453 C454 110(2) . .
C452 C453 H45C 109.7 . .
C454 C453 H45C 109.7 . .
C452 C453 H45D 109.7 . .
C454 C453 H45D 109.7 . .
H45C C453 H45D 108.2 . .
C455 C454 C453 110(2) . .
C455 C454 H45E 109.7 . .
C453 C454 H45E 109.7 . .
C455 C454 H45F 109.7 . .
C453 C454 H45F 109.7 . .
H45E C454 H45F 108.2 . .
C456 C455 C454 124(3) . .
C456 C455 H455 118.2 . .
C454 C455 H455 118.2 . .
C455 C456 C451 127(3) . .
C455 C456 H456 116.7 . .
C451 C456 H456 116.7 . .
C451 C457 C458 122(2) . .
C451 C457 Br45 112.7(16) . .
C458 C457 Br45 107.0(14) . .
C451 C457 H457 104.5 . .
C458 C457 H457 104.5 . .
Br45 C457 H457 104.5 . .
C457 C458 C459 122.7(19) . .
C457 C458 H45G 106.7 . .
C459 C458 H45G 106.7 . .
C457 C458 H45H 106.7 . .
C459 C458 H45H 106.7 . .
H45G C458 H45H 106.6 . .
C460 C459 C458 120(2) . .
C460 C459 H45I 107.2 . .
C458 C459 H45I 107.2 . .
C460 C459 H45J 107.2 . .
C458 C459 H45J 107.2 . .
H45I C459 H45J 106.9 . .
C459 C460 C461 116(3) . .
C459 C460 H46A 108.4 . .
C461 C460 H46A 108.4 . .
C459 C460 H46B 108.4 . .
C461 C460 H46B 108.4 . .
H46A C460 H46B 107.4 . .
C460 C461 H46C 109.5 . .
C460 C461 H46D 109.5 . .
H46C C461 H46D 109.5 . .
C460 C461 H46E 109.5 . .
H46C C461 H46E 109.5 . .
H46D C461 H46E 109.5 . .
C506 C501 C507 117(3) . .
C506 C501 C502 107(2) . .
C507 C501 C502 113(2) . .
C506 C501 H501 106.8 . .
C507 C501 H501 106.8 . .
C502 C501 H501 106.8 . .
C503 C502 C501 118(3) . .
C503 C502 H50A 107.8 . .
C501 C502 H50A 107.8 . .
C503 C502 H50B 107.8 . .
C501 C502 H50B 107.8 . .
H50A C502 H50B 107.1 . .
C502 C503 C504 112(3) . .
C502 C503 H50C 109.3 . .
C504 C503 H50C 109.3 . .
C502 C503 H50D 109.3 . .
C504 C503 H50D 109.3 . .
H50C C503 H50D 108.0 . .
C505 C504 C503 114(2) . .
C505 C504 H50E 108.8 . .
C503 C504 H50E 108.8 . .
C505 C504 H50F 108.8 . .
C503 C504 H50F 108.8 . .
H50E C504 H50F 107.7 . .
C506 C505 C504 129(3) . .
C506 C505 H505 115.4 . .
C504 C505 H505 115.4 . .
C505 C506 C501 121(3) . .
C505 C506 H506 119.5 . .
C501 C506 H506 119.5 . .
C501 C507 C508 123(3) . .
C501 C507 Br50 112(2) . .
C508 C507 Br50 105(2) . .
C501 C507 H507 105.3 . .
C508 C507 H507 105.3 . .
Br50 C507 H507 105.3 . .
C509 C508 C507 115(3) . .
C509 C508 H50G 108.6 . .
C507 C508 H50G 108.6 . .
C509 C508 H50H 108.6 . .
C507 C508 H50H 108.6 . .
H50G C508 H50H 107.5 . .
C510 C509 C508 113(4) . .
C510 C509 H50I 108.9 . .
C508 C509 H50I 108.9 . .
C510 C509 H50J 108.9 . .
C508 C509 H50J 108.9 . .
H50I C509 H50J 107.8 . .
C509 C510 C511 106(3) . .
C509 C510 H51A 110.6 . .
C511 C510 H51A 110.6 . .
C509 C510 H51B 110.6 . .
C511 C510 H51B 110.6 . .
H51A C510 H51B 108.7 . .
C510 C511 H51C 109.5 . .
C510 C511 H51D 109.5 . .
H51C C511 H51D 109.5 . .
C510 C511 H51E 109.5 . .
H51C C511 H51E 109.5 . .
H51D C511 H51E 109.5 . .
C556 C551 C557 120(3) . .
C556 C551 C552 111(3) . .
C557 C551 C552 115(3) . .
C556 C551 H551 102.5 . .
C557 C551 H551 102.5 . .
C552 C551 H551 102.5 . .
C553 C552 C551 117(3) . .
C553 C552 H55A 108.0 . .
C551 C552 H55A 108.0 . .
C553 C552 H55B 108.0 . .
C551 C552 H55B 108.0 . .
H55A C552 H55B 107.3 . .
C552 C553 C554 109(3) . .
C552 C553 H55C 109.8 . .
C554 C553 H55C 109.8 . .
C552 C553 H55D 109.8 . .
C554 C553 H55D 109.8 . .
H55C C553 H55D 108.3 . .
C555 C554 C553 108(3) . .
C555 C554 H55E 110.1 . .
C553 C554 H55E 110.1 . .
C555 C554 H55F 110.1 . .
C553 C554 H55F 110.1 . .
H55E C554 H55F 108.4 . .
C556 C555 C554 125(3) . .
C556 C555 H555 117.6 . .
C554 C555 H555 117.6 . .
C555 C556 C551 123(3) . .
C555 C556 H556 118.5 . .
C551 C556 H556 118.5 . .
C551 C557 C558 119(3) . .
C551 C557 Br55 111(2) . .
C558 C557 Br55 110(3) . .
C551 C557 H557 105.2 . .
C558 C557 H557 105.2 . .
Br55 C557 H557 105.2 . .
C559 C558 C557 126(3) . .
C559 C558 H55G 105.8 . .
C557 C558 H55G 105.8 . .
C559 C558 H55H 105.8 . .
C557 C558 H55H 105.8 . .
H55G C558 H55H 106.2 . .
C560 C559 C558 115(3) . .
C560 C559 H55I 108.5 . .
C558 C559 H55I 108.5 . .
C560 C559 H55J 108.5 . .
C558 C559 H55J 108.5 . .
H55I C559 H55J 107.5 . .
C559 C560 C561 108(3) . .
C559 C560 H56A 110.1 . .
C561 C560 H56A 110.1 . .
C559 C560 H56B 110.1 . .
C561 C560 H56B 110.1 . .
H56A C560 H56B 108.4 . .
C560 C561 H56C 109.5 . .
C560 C561 H56D 109.5 . .
H56C C561 H56D 109.5 . .
C560 C561 H56E 109.5 . .
H56C C561 H56E 109.5 . .
H56D C561 H56E 109.5 . .
C606 C601 C607 114(2) . .
C606 C601 C602 109(2) . .
C607 C601 C602 117(2) . .
C606 C601 H601 105.1 . .
C607 C601 H601 105.1 . .
C602 C601 H601 105.1 . .
C603 C602 C601 117(3) . .
C603 C602 H60A 108.0 . .
C601 C602 H60A 108.0 . .
C603 C602 H60B 108.0 . .
C601 C602 H60B 108.0 . .
H60A C602 H60B 107.2 . .
C602 C603 C604 111(2) . .
C602 C603 H60C 109.3 . .
C604 C603 H60C 109.3 . .
C602 C603 H60D 109.3 . .
C604 C603 H60D 109.3 . .
H60C C603 H60D 108.0 . .
C605 C604 C603 110(3) . .
C605 C604 H60E 109.7 . .
C603 C604 H60E 109.7 . .
C605 C604 H60F 109.7 . .
C603 C604 H60F 109.7 . .
H60E C604 H60F 108.2 . .
C606 C605 C604 128(3) . .
C606 C605 H605 116.1 . .
C604 C605 H605 116.1 . .
C605 C606 C601 123(3) . .
C605 C606 H606 118.7 . .
C601 C606 H606 118.7 . .
C601 C607 C608 121(2) . .
C601 C607 Br60 107.6(18) . .
C608 C607 Br60 107(2) . .
C601 C607 H607 106.9 . .
C608 C607 H607 106.9 . .
Br60 C607 H607 106.9 . .
C609 C608 C607 118(3) . .
C609 C608 H60G 107.8 . .
C607 C608 H60G 107.8 . .
C609 C608 H60H 107.8 . .
C607 C608 H60H 107.8 . .
H60G C608 H60H 107.1 . .
C610 C609 C608 109(3) . .
C610 C609 H60I 109.8 . .
C608 C609 H60I 109.8 . .
C610 C609 H60J 109.8 . .
C608 C609 H60J 109.8 . .
H60I C609 H60J 108.3 . .
C609 C610 C611 102(3) . .
C609 C610 H61A 111.3 . .
C611 C610 H61A 111.3 . .
C609 C610 H61B 111.3 . .
C611 C610 H61B 111.3 . .
H61A C610 H61B 109.2 . .
C610 C611 H61C 109.5 . .
C610 C611 H61D 109.5 . .
H61C C611 H61D 109.5 . .
C610 C611 H61E 109.5 . .
H61C C611 H61E 109.5 . .
H61D C611 H61E 109.5 . .
C656 C651 C657 113(3) . .
C656 C651 C652 109(2) . .
C657 C651 C652 108(2) . .
C656 C651 H651 108.8 . .
C657 C651 H651 108.8 . .
C652 C651 H651 108.8 . .
C653 C652 C651 108(3) . .
C653 C652 H65A 110.1 . .
C651 C652 H65A 110.1 . .
C653 C652 H65B 110.1 . .
C651 C652 H65B 110.1 . .
H65A C652 H65B 108.4 . .
C652 C653 C654 107(2) . .
C652 C653 H65C 110.4 . .
C654 C653 H65C 110.4 . .
C652 C653 H65D 110.4 . .
C654 C653 H65D 110.4 . .
H65C C653 H65D 108.6 . .
C655 C654 C653 111(3) . .
C655 C654 H65E 109.6 . .
C653 C654 H65E 109.5 . .
C655 C654 H65F 109.5 . .
C653 C654 H65F 109.6 . .
H65E C654 H65F 108.1 . .
C656 C655 C654 125(3) . .
C656 C655 H655 117.7 . .
C654 C655 H655 117.7 . .
C655 C656 C651 122(3) . .
C655 C656 H656 119.0 . .
C651 C656 H656 119.0 . .
C651 C657 C658 115(2) . .
C651 C657 Br65 112(2) . .
C658 C657 Br65 110(2) . .
C651 C657 H657 106.7 . .
C658 C657 H657 106.7 . .
Br65 C657 H657 106.7 . .
C659 C658 C657 121(3) . .
C659 C658 H65G 107.0 . .
C657 C658 H65G 107.0 . .
C659 C658 H65H 107.0 . .
C657 C658 H65H 107.0 . .
H65G C658 H65H 106.7 . .
C660 C659 C658 115(3) . .
C660 C659 H65I 108.4 . .
C658 C659 H65I 108.4 . .
C660 C659 H65J 108.4 . .
C658 C659 H65J 108.4 . .
H65I C659 H65J 107.5 . .
C659 C660 C661 111(4) . .
C659 C660 H66A 109.5 . .
C661 C660 H66A 109.5 . .
C659 C660 H66B 109.5 . .
C661 C660 H66B 109.5 . .
H66A C660 H66B 108.1 . .
C660 C661 H66C 109.5 . .
C660 C661 H66D 109.5 . .
H66C C661 H66D 109.5 . .
C660 C661 H66E 109.5 . .
H66C C661 H66E 109.5 . .
H66D C661 H66E 109.5 . .
C90F C90A C90B 112(4) . .
C90F C90A H90A 109.1 . .
C90B C90A H90A 109.1 . .
C90F C90A H90B 109.1 . .
C90B C90A H90B 109.1 . .
H90A C90A H90B 107.9 . .
C90A C90B C90C 108(3) . .
C90A C90B H90C 110.0 . .
C90C C90B H90C 110.0 . .
C90A C90B H90D 110.0 . .
C90C C90B H90D 110.0 . .
H90C C90B H90D 108.4 . .
C90B C90C C90D 107(4) . .
C90B C90C H90E 110.4 . .
C90D C90C H90E 110.4 . .
C90B C90C H90F 110.4 . .
C90D C90C H90F 110.4 . .
H90E C90C H90F 108.6 . .
C90E C90D C90C 110(3) . .
C90E C90D H90G 109.8 . .
C90C C90D H90G 109.8 . .
C90E C90D H90H 109.8 . .
C90C C90D H90H 109.8 . .
H90G C90D H90H 108.2 . .
C90F C90E C90D 111(3) . .
C90F C90E H90I 109.5 . .
C90D C90E H90I 109.5 . .
C90F C90E H90J 109.5 . .
C90D C90E H90J 109.5 . .
H90I C90E H90J 108.1 . .
C90E C90F C90A 108(4) . .
C90E C90F H90K 110.0 . .
C90A C90F H90K 110.0 . .
C90E C90F H90L 110.0 . .
C90A C90F H90L 110.0 . .
H90K C90F H90L 108.4 . .
C91B C91A C91F 105(3) . .
C91B C91A H91A 110.6 . .
C91F C91A H91A 110.6 . .
C91B C91A H91B 110.6 . .
C91F C91A H91B 110.6 . .
H91A C91A H91B 108.8 . .
C91C C91B C91A 113(3) . .
C91C C91B H91C 108.9 . .
C91A C91B H91C 108.9 . .
C91C C91B H91D 108.9 . .
C91A C91B H91D 108.9 . .
H91C C91B H91D 107.8 . .
C91B C91C C91D 99(2) . .
C91B C91C H91E 112.0 . .
C91D C91C H91E 112.0 . .
C91B C91C H91F 112.0 . .
C91D C91C H91F 112.0 . .
H91E C91C H91F 109.7 . .
C91E C91D C91C 114(3) . .
C91E C91D H91G 108.8 . .
C91C C91D H91G 108.8 . .
C91E C91D H91H 108.8 . .
C91C C91D H91H 108.8 . .
H91G C91D H91H 107.7 . .
C91D C91E C91F 113(3) . .
C91D C91E H91I 108.9 . .
C91F C91E H91I 108.9 . .
C91D C91E H91J 108.9 . .
C91F C91E H91J 108.9 . .
H91I C91E H91J 107.8 . .
C91E C91F C91A 110(3) . .
C91E C91F H91K 109.6 . .
C91A C91F H91K 109.6 . .
C91E C91F H91L 109.6 . .
C91A C91F H91L 109.6 . .
H91K C91F H91L 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N101 2.023(13) .
Zn1 N161 2.103(14) 3_545
Zn1 I11 2.527(12) .
Zn1 I12 2.594(13) .
Zn1A N161 1.97(2) 3_545
Zn1A N101 2.20(2) .
Zn1A I14 2.45(3) .
Zn1A I13 2.56(3) .
Zn2 N111 2.058(9) .
Zn2 N141 2.082(8) .
Zn2 I22 2.5385(15) .
Zn2 I21 2.5515(17) .
Zn3 N261 2.080(9) 3_546
Zn3 N121 2.104(9) .
Zn3 I32 2.5391(15) .
Zn3 I31 2.5402(15) .
Zn4 N201 2.078(9) .
Zn4 N151 2.081(8) .
Zn4 I43 2.44(2) .
Zn4 I42 2.514(4) .
Zn4 I41 2.570(5) .
Zn4 I44 2.672(17) .
Zn5 N211 2.054(9) .
Zn5 N241 2.100(10) .
Zn5 I53 2.42(3) .
Zn5 I52 2.516(6) .
Zn5 I51 2.591(10) .
Zn5 I54 2.65(2) .
Zn6 N251 2.049(8) .
Zn6 N221 2.076(9) 3
Zn6 I62 2.5421(17) .
Zn6 I61 2.5545(18) .
N101 C106 1.309(14) .
N101 C102 1.333(14) .
C102 C103 1.387(15) .
C102 H102 0.9500 .
C103 C104 1.405(14) .
C103 H103 0.9500 .
C104 C105 1.368(15) .
C104 C131 1.490(13) .
C105 C106 1.416(16) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C112 1.339(13) .
N111 C116 1.350(15) .
C112 C113 1.387(15) .
C112 H112 0.9500 .
C113 C114 1.367(14) .
C113 H113 0.9500 .
C114 C115 1.408(13) .
C114 C133 1.509(14) .
C115 C116 1.392(15) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C122 1.336(14) .
N121 C126 1.345(14) .
C122 C123 1.405(15) .
C122 H122 0.9500 .
C123 C124 1.385(14) .
C123 H123 0.9500 .
C124 C125 1.419(13) .
C124 C135 1.488(14) .
C125 C126 1.363(14) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N136 1.340(13) .
C131 N132 1.347(13) .
N132 C133 1.341(12) .
C133 N134 1.320(13) .
N134 C135 1.354(13) .
C135 N136 1.319(12) .
N141 C142 1.325(15) .
N141 C146 1.335(13) .
C142 C143 1.366(16) .
C142 H142 0.9500 .
C143 C144 1.371(15) .
C143 H143 0.9500 .
C144 C145 1.439(16) .
C144 C171 1.489(13) .
C145 C146 1.365(15) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C152 1.331(17) .
N151 C156 1.335(13) .
C152 C153 1.399(16) .
C152 H152 0.9500 .
C153 C154 1.401(14) .
C153 H153 0.9500 .
C154 C155 1.382(14) .
C154 C173 1.500(13) .
C155 C156 1.387(14) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C162 1.331(14) .
N161 C166 1.333(15) .
N161 Zn1A 1.97(2) 3_455
N161 Zn1 2.103(14) 3_455
C162 C163 1.445(17) .
C162 H162 0.9500 .
C163 C164 1.392(14) .
C163 H163 0.9500 .
C164 C165 1.393(15) .
C164 C175 1.472(14) .
C165 C166 1.414(17) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N176 1.302(13) .
C171 N172 1.328(13) .
N172 C173 1.341(13) .
C173 N174 1.369(14) .
N174 C175 1.362(12) .
C175 N176 1.335(13) .
N201 C202 1.342(15) .
N201 C206 1.354(14) .
C202 C203 1.388(17) .
C202 H202 0.9500 .
C203 C204 1.394(16) .
C203 H203 0.9500 .
C204 C205 1.357(15) .
C204 C231 1.495(14) .
C205 C206 1.414(16) .
C205 H205 0.9500 .
C206 H206 0.9500 .
N211 C212 1.348(16) .
N211 C216 1.364(14) .
C212 C213 1.384(17) .
C212 H212 0.9500 .
C213 C214 1.366(16) .
C213 H213 0.9500 .
C214 C215 1.370(15) .
C214 C233 1.488(14) .
C215 C216 1.398(15) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C222 1.337(15) .
N221 C226 1.337(13) .
N221 Zn6 2.076(9) 3_445
C222 C223 1.359(17) .
C222 H222 0.9500 .
C223 C224 1.407(15) .
C223 H223 0.9500 .
C224 C225 1.392(13) .
C224 C235 1.478(14) .
C225 C226 1.396(14) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 N236 1.330(13) .
C231 N232 1.357(12) .
N232 C233 1.343(14) .
C233 N234 1.318(15) .
N234 C235 1.334(13) .
C235 N236 1.339(13) .
N241 C246 1.318(15) .
N241 C242 1.350(14) .
C242 C243 1.344(17) .
C242 H242 0.9500 .
C243 C244 1.390(15) .
C243 H243 0.9500 .
C244 C245 1.354(15) .
C244 C271 1.502(14) .
C245 C246 1.378(16) .
C245 H245 0.9500 .
C246 H246 0.9500 .
N251 C252 1.349(14) .
N251 C256 1.350(16) .
C252 C253 1.383(14) .
C252 H252 0.9500 .
C253 C254 1.353(16) .
C253 H253 0.9500 .
C254 C255 1.386(14) .
C254 C273 1.481(14) .
C255 C256 1.417(15) .
C255 H255 0.9500 .
C256 H256 0.9500 .
N261 C266 1.339(13) .
N261 C262 1.350(14) .
N261 Zn3 2.080(9) 3_454
C262 C263 1.372(15) .
C262 H262 0.9500 .
C263 C264 1.384(15) .
C263 H263 0.9500 .
C264 C265 1.390(16) .
C264 C275 1.474(14) .
C265 C266 1.394(14) .
C265 H265 0.9500 .
C266 H266 0.9500 .
C271 N276 1.333(13) .
C271 N272 1.338(13) .
N272 C273 1.376(14) .
C273 N274 1.365(12) .
N274 C275 1.316(13) .
C275 N276 1.307(14) .
Br30 C307 1.993(14) .
C301 C306 1.47(2) .
C301 C307 1.484(19) .
C301 C302 1.56(2) .
C301 H301 1.0000 .
C302 C303 1.483(18) .
C302 H30A 0.9900 .
C302 H30B 0.9900 .
C303 C304 1.552(19) .
C303 H30C 0.9900 .
C303 H30D 0.9900 .
C304 C305 1.38(2) .
C304 H30E 0.9900 .
C304 H30F 0.9900 .
C305 C306 1.34(2) .
C305 H305 0.9500 .
C306 H306 0.9500 .
C307 C308 1.50(2) .
C307 H307 1.0000 .
C308 C309 1.50(2) .
C308 H30G 0.9900 .
C308 H30H 0.9900 .
C309 C310 1.32(3) .
C309 H30I 0.9900 .
C309 H30J 0.9900 .
C310 C311 1.54(3) .
C310 H31A 0.9900 .
C310 H31B 0.9900 .
C311 H31C 0.9800 .
C311 H31D 0.9800 .
C311 H31E 0.9800 .
Br35 C357 1.99(2) .
C351 C356 1.47(3) .
C351 C357 1.48(2) .
C351 C352 1.57(3) .
C351 H351 1.0000 .
C352 C353 1.50(2) .
C352 H35A 0.9900 .
C352 H35B 0.9900 .
C353 C354 1.56(3) .
C353 H35C 0.9900 .
C353 H35D 0.9900 .
C354 C355 1.39(3) .
C354 H35E 0.9900 .
C354 H35F 0.9900 .
C355 C356 1.37(3) .
C355 H355 0.9500 .
C356 H356 0.9500 .
C357 C358 1.54(3) .
C357 H357 1.0000 .
C358 C359 1.51(3) .
C358 H35G 0.9900 .
C358 H35H 0.9900 .
C359 C360 1.33(3) .
C359 H35I 0.9900 .
C359 H35J 0.9900 .
C360 C361 1.54(3) .
C360 H36A 0.9900 .
C360 H36B 0.9900 .
C361 H36C 0.9800 .
C361 H36D 0.9800 .
C361 H36E 0.9800 .
Br40 C407 2.015(16) .
C401 C406 1.49(2) .
C401 C407 1.50(2) .
C401 C402 1.55(2) .
C401 H401 1.0000 .
C402 C403 1.52(2) .
C402 H40A 0.9900 .
C402 H40B 0.9900 .
C403 C404 1.61(2) .
C403 H40C 0.9900 .
C403 H40D 0.9900 .
C404 C405 1.41(2) .
C404 H40E 0.9900 .
C404 H40F 0.9900 .
C405 C406 1.33(2) .
C405 H405 0.9500 .
C406 H406 0.9500 .
C407 C408 1.59(2) .
C407 H407 1.0000 .
C408 C409 1.52(2) .
C408 H40G 0.9900 .
C408 H40H 0.9900 .
C409 C410 1.31(3) .
C409 H40I 0.9900 .
C409 H40J 0.9900 .
C410 C411 1.56(3) .
C410 H41A 0.9900 .
C410 H41B 0.9900 .
C411 H41C 0.9800 .
C411 H41D 0.9800 .
C411 H41E 0.9800 .
Br45 C457 2.00(2) .
C451 C456 1.47(3) .
C451 C457 1.49(2) .
C451 C452 1.57(2) .
C451 H451 1.0000 .
C452 C453 1.47(2) .
C452 H45A 0.9900 .
C452 H45B 0.9900 .
C453 C454 1.57(3) .
C453 H45C 0.9900 .
C453 H45D 0.9900 .
C454 C455 1.39(3) .
C454 H45E 0.9900 .
C454 H45F 0.9900 .
C455 C456 1.33(3) .
C455 H455 0.9500 .
C456 H456 0.9500 .
C457 C458 1.51(2) .
C457 H457 1.0000 .
C458 C459 1.53(3) .
C458 H45G 0.9900 .
C458 H45H 0.9900 .
C459 C460 1.31(3) .
C459 H45I 0.9900 .
C459 H45J 0.9900 .
C460 C461 1.52(3) .
C460 H46A 0.9900 .
C460 H46B 0.9900 .
C461 H46C 0.9800 .
C461 H46D 0.9800 .
C461 H46E 0.9800 .
Br50 C507 2.00(2) .
C501 C506 1.49(3) .
C501 C507 1.49(2) .
C501 C502 1.58(3) .
C501 H501 1.0000 .
C502 C503 1.47(3) .
C502 H50A 0.9900 .
C502 H50B 0.9900 .
C503 C504 1.56(3) .
C503 H50C 0.9900 .
C503 H50D 0.9900 .
C504 C505 1.40(3) .
C504 H50E 0.9900 .
C504 H50F 0.9900 .
C505 C506 1.35(3) .
C505 H505 0.9500 .
C506 H506 0.9500 .
C507 C508 1.54(3) .
C507 H507 1.0000 .
C508 C509 1.53(3) .
C508 H50G 0.9900 .
C508 H50H 0.9900 .
C509 C510 1.32(3) .
C509 H50I 0.9900 .
C509 H50J 0.9900 .
C510 C511 1.54(3) .
C510 H51A 0.9900 .
C510 H51B 0.9900 .
C511 H51C 0.9800 .
C511 H51D 0.9800 .
C511 H51E 0.9800 .
Br55 C557 2.00(2) .
C551 C556 1.47(3) .
C551 C557 1.50(3) .
C551 C552 1.56(3) .
C551 H551 1.0000 .
C552 C553 1.49(3) .
C552 H55A 0.9900 .
C552 H55B 0.9900 .
C553 C554 1.57(3) .
C553 H55C 0.9900 .
C553 H55D 0.9900 .
C554 C555 1.39(3) .
C554 H55E 0.9900 .
C554 H55F 0.9900 .
C555 C556 1.35(3) .
C555 H555 0.9500 .
C556 H556 0.9500 .
C557 C558 1.53(3) .
C557 H557 1.0000 .
C558 C559 1.51(3) .
C558 H55G 0.9900 .
C558 H55H 0.9900 .
C559 C560 1.32(3) .
C559 H55I 0.9900 .
C559 H55J 0.9900 .
C560 C561 1.55(3) .
C560 H56A 0.9900 .
C560 H56B 0.9900 .
C561 H56C 0.9800 .
C561 H56D 0.9800 .
C561 H56E 0.9800 .
Br60 C607 1.99(2) .
C601 C606 1.49(3) .
C601 C607 1.50(2) .
C601 C602 1.57(3) .
C601 H601 1.0000 .
C602 C603 1.49(2) .
C602 H60A 0.9900 .
C602 H60B 0.9900 .
C603 C604 1.57(3) .
C603 H60C 0.9900 .
C603 H60D 0.9900 .
C604 C605 1.39(3) .
C604 H60E 0.9900 .
C604 H60F 0.9900 .
C605 C606 1.34(3) .
C605 H605 0.9500 .
C606 H606 0.9500 .
C607 C608 1.53(3) .
C607 H607 1.0000 .
C608 C609 1.51(3) .
C608 H60G 0.9900 .
C608 H60H 0.9900 .
C609 C610 1.33(3) .
C609 H60I 0.9900 .
C609 H60J 0.9900 .
C610 C611 1.54(3) .
C610 H61A 0.9900 .
C610 H61B 0.9900 .
C611 H61C 0.9800 .
C611 H61D 0.9800 .
C611 H61E 0.9800 .
Br65 C657 1.99(2) .
C651 C656 1.50(3) .
C651 C657 1.51(3) .
C651 C652 1.57(3) .
C651 H651 1.0000 .
C652 C653 1.51(3) .
C652 H65A 0.9900 .
C652 H65B 0.9900 .
C653 C654 1.57(3) .
C653 H65C 0.9900 .
C653 H65D 0.9900 .
C654 C655 1.40(3) .
C654 H65E 0.9900 .
C654 H65F 0.9900 .
C655 C656 1.35(3) .
C655 H655 0.9500 .
C656 H656 0.9500 .
C657 C658 1.53(3) .
C657 H657 1.0000 .
C658 C659 1.50(3) .
C658 H65G 0.9900 .
C658 H65H 0.9900 .
C659 C660 1.32(3) .
C659 H65I 0.9900 .
C659 H65J 0.9900 .
C660 C661 1.52(3) .
C660 H66A 0.9900 .
C660 H66B 0.9900 .
C661 H66C 0.9800 .
C661 H66D 0.9800 .
C661 H66E 0.9800 .
C90A C90F 1.54(3) .
C90A C90B 1.54(3) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C90B C90C 1.55(3) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C90C C90D 1.55(3) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C90D C90E 1.55(3) .
C90D H90G 0.9900 .
C90D H90H 0.9900 .
C90E C90F 1.53(3) .
C90E H90I 0.9900 .
C90E H90J 0.9900 .
C90F H90K 0.9900 .
C90F H90L 0.9900 .
C91A C91B 1.54(3) .
C91A C91F 1.56(3) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C91B C91C 1.51(3) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C91C C91D 1.57(3) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C91D C91E 1.52(3) .
C91D H91G 0.9900 .
C91D H91H 0.9900 .
C91E C91F 1.53(3) .
C91E H91I 0.9900 .
C91E H91J 0.9900 .
C91F H91K 0.9900 .
C91F H91L 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
C105 H105 Br45 0.95 3.13 3.972(13) 149.2 .
C106 H106 I12 0.95 3.08 3.720(14) 125.9 .
C106 H106 I14 0.95 3.09 3.71(2) 124.7 .
C112 H112 I22 0.95 3.16 3.795(11) 125.9 .
C112 H112 Br50 0.95 3.11 3.869(11) 137.6 4_546
C122 H122 I32 0.95 3.18 3.794(12) 123.8 .
C126 H126 I31 0.95 3.23 3.869(10) 126.7 .
C142 H142 I42 0.95 3.04 3.836(11) 142.4 4_556
C142 H142 I44 0.95 3.03 3.813(15) 140.4 4_556
C145 H145 I12 0.95 3.09 3.865(14) 139.8 3_445
C145 H145 I14 0.95 3.17 3.90(2) 135.0 3_445
C146 H146 I21 0.95 3.18 3.801(12) 124.2 .
C156 H156 I11 0.95 3.19 3.862(14) 129.0 3_445
C156 H156 I13 0.95 3.07 3.78(2) 132.5 3_445
C162 H162 I14 0.95 3.28 3.87(2) 122.4 3_455
C166 H166 I11 0.95 3.03 3.723(15) 131.5 3_455
C166 H166 I13 0.95 2.99 3.65(2) 127.1 3_455
C166 H166 Br65 0.95 3.13 3.738(14) 123.5 .
C202 H202 I42 0.95 3.29 3.819(14) 117.0 .
C202 H202 I44 0.95 3.09 3.715(18) 124.6 .
C206 H206 I41 0.95 3.13 3.785(12) 127.4 .
C206 H206 I43 0.95 3.29 3.89(2) 123.3 .
C216 H216 I52 0.95 3.02 3.669(12) 126.5 .
C216 H216 I54 0.95 3.08 3.752(18) 129.3 .
C226 H226 I62 0.95 3.17 3.810(10) 126.2 3_445
C242 H242 I51 0.95 3.08 3.725(16) 126.5 .
C242 H242 I53 0.95 3.07 3.69(2) 124.1 .
C252 H252 I61 0.95 3.17 3.784(11) 123.9 .
C253 H253 I52 0.95 3.22 3.917(13) 131.9 1_565
C253 H253 I54 0.95 3.29 3.947(18) 127.9 1_565
C256 H256 I32 0.95 3.03 3.746(12) 133.0 2_656
C262 H262 I61 0.95 3.29 3.851(12) 119.4 4_545
C263 H263 I61 0.95 3.31 3.846(12) 118.1 4_545
C266 H266 I51 0.95 3.21 3.885(14) 130.0 1_565
C266 H266 I53 0.95 3.20 3.86(2) 128.5 1_565
C307 H307 I62 1.00 3.22 4.13(2) 152.2 4_546
C357 H357 I22 1.00 3.04 3.92(4) 148.2 4_556
C451 H451 I22 1.00 3.22 3.99(2) 134.8 3
C508 H50H I42 0.99 3.25 4.18(6) 157.8 1_565
