#------------------------------------------------------------------------------
#$Date: 2017-05-31 04:19:47 +0300 (Wed, 31 May 2017) $
#$Revision: 197055 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/61/1546130.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_1546130
loop_
_publ_author_name
'Sairenji, Shiho'
'Kikuchi, Takashi'
'Abozeid, Mohamed Ahmed'
'Takizawa, Shinobu'
'Sasai, Hiroaki'
'Ando, Yuichiro'
'Ohmatsu, Kohsuke'
'Ooi, Takashi'
'Fujita, Makoto'
_publ_section_title
;
 Determination of the absolute configuration of compounds bearing chiral
 quaternary carbon centers using the crystalline sponge method
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC01524K
_journal_year                    2017
_chemical_absolute_configuration S
_chemical_formula_moiety
'(C72 H48 N12 Zn6 I12.03), 0.48(C24 H27 N O6 S), (C6 H12), 5.67(C2 H4 Cl2)'
_chemical_formula_sum
'C100.85 H95.62 Cl11.35 I12.03 N24.48 O2.88 S0.48 Zn6'
_chemical_formula_weight         4033.02
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-21 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.047(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.9973(10)
_cell_length_b                   14.9225(3)
_cell_length_c                   31.1158(8)
_cell_measurement_reflns_used    14689
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.3620
_cell_measurement_theta_min      3.6380
_cell_volume                     15493.3(7)
_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      100.00(10)
_diffrn_detector_area_resol_mean 5.2332
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            68884
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.530
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    22.084
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       block
_exptl_crystal_F_000             7653
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Flack x determined using 6282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1986
_refine_ls_number_reflns         28286
_refine_ls_number_restraints     4835
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1517P)²+3.2230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2560
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                19013
_reflns_number_total             28286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc01524k2.cif
_cod_data_source_block           exp_591_sq
_cod_database_code               1546130
_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
C1 C 0.1214(4) 0.1224(7) 0.3897(4) 0.072(6) Uani 1 1 d DG U . . .
H1 H 0.1020 0.1515 0.3693 0.086 Uiso 1 1 calc R U . . .
C2 C 0.1429(4) 0.1696(5) 0.4251(4) 0.059(5) Uani 1 1 d DG U . . .
H2 H 0.1379 0.2303 0.4283 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1718(3) 0.1261(6) 0.4556(3) 0.048(4) Uani 1 1 d DG U . . .
C4 C 0.1793(4) 0.0355(7) 0.4507(4) 0.066(5) Uani 1 1 d DG U . . .
H4 H 0.1986 0.0064 0.4711 0.079 Uiso 1 1 calc R U . . .
C5 C 0.1578(4) -0.0117(5) 0.4153(4) 0.078(6) Uani 1 1 d DG U . . .
H5 H 0.1628 -0.0724 0.4121 0.094 Uiso 1 1 calc R U . . .
N1 N 0.1288(4) 0.0317(6) 0.3849(3) 0.062(4) Uani 1 1 d DG U . . .
C6 C 0.1938(5) 0.1768(9) 0.4941(5) 0.050(4) Uani 1 1 d D U . . .
C7 C 0.2053(5) 0.3086(9) 0.5305(5) 0.046(4) Uani 1 1 d D U . . .
C8 C 0.2399(5) 0.1848(9) 0.5548(6) 0.055(4) Uani 1 1 d D U . . .
N2 N 0.1829(4) 0.2624(8) 0.4965(5) 0.052(3) Uani 1 1 d D U . . .
N3 N 0.2333(4) 0.2730(8) 0.5609(5) 0.054(4) Uani 1 1 d D U . . .
N4 N 0.2221(4) 0.1348(8) 0.5227(5) 0.056(4) Uani 1 1 d D U . . .
C9 C 0.2113(7) 0.5517(11) 0.5586(8) 0.082(6) Uani 1 1 d D U . . .
H9 H 0.2267 0.5904 0.5784 0.099 Uiso 1 1 calc R U . . .
C10 C 0.2199(7) 0.4602(10) 0.5620(8) 0.084(7) Uani 1 1 d D U . . .
H10 H 0.2397 0.4376 0.5841 0.100 Uiso 1 1 calc R U . . .
C11 C 0.1976(5) 0.4046(9) 0.5311(6) 0.055(4) Uani 1 1 d D U . . .
C12 C 0.1676(8) 0.4405(11) 0.5001(7) 0.088(8) Uani 1 1 d D U . . .
H12 H 0.1522 0.4036 0.4793 0.106 Uiso 1 1 calc R U . . .
C13 C 0.1602(8) 0.5315(11) 0.4998(8) 0.092(7) Uani 1 1 d D U . . .
H13 H 0.1394 0.5549 0.4790 0.110 Uiso 1 1 calc R U . . .
C14 C 0.3061(7) 0.0078(12) 0.6174(8) 0.100(8) Uani 1 1 d D U . . .
H14 H 0.3119 -0.0524 0.6140 0.120 Uiso 1 1 calc R U . . .
C15 C 0.2779(8) 0.0488(10) 0.5857(8) 0.100(9) Uani 1 1 d D U . . .
H15 H 0.2635 0.0160 0.5624 0.120 Uiso 1 1 calc R U . . .
C16 C 0.2715(6) 0.1389(9) 0.5893(6) 0.064(5) Uani 1 1 d D U . . .
C17 C 0.2908(7) 0.1848(11) 0.6258(7) 0.088(7) Uani 1 1 d D U . . .
H17 H 0.2856 0.2452 0.6296 0.105 Uiso 1 1 calc R U . . .
C18 C 0.3182(7) 0.1383(11) 0.6568(8) 0.099(8) Uani 1 1 d D U . . .
H18 H 0.3318 0.1693 0.6811 0.118 Uiso 1 1 calc R U . . .
C19 C 0.1019(9) 0.6900(18) 0.5713(9) 0.106(8) Uani 1 1 d D U . . .
H19 H 0.0934 0.6491 0.5490 0.128 Uiso 1 1 calc R U . . .
C20 C 0.0812(9) 0.6953(16) 0.6052(9) 0.106(8) Uani 1 1 d D U . . .
H20 H 0.0637 0.6498 0.6095 0.127 Uiso 1 1 calc R U . . .
C21 C 0.0867(6) 0.7696(11) 0.6329(6) 0.068(4) Uani 1 1 d D U . . .
C22 C 0.1200(8) 0.8205(17) 0.6314(9) 0.098(7) Uani 1 1 d D U . . .
H22 H 0.1269 0.8664 0.6517 0.117 Uiso 1 1 calc R U . . .
C23 C 0.1435(8) 0.8049(16) 0.6002(8) 0.096(7) Uani 1 1 d D U . . .
H23 H 0.1664 0.8393 0.6008 0.116 Uiso 1 1 calc R U . . .
C24 C 0.0626(5) 0.7850(11) 0.6659(6) 0.067(3) Uani 1 1 d D U . . .
C25 C 0.0119(5) 0.7432(10) 0.6988(5) 0.062(3) Uani 1 1 d D U . . .
C26 C 0.0482(5) 0.8663(10) 0.7201(5) 0.056(3) Uani 1 1 d D U . . .
C27 C -0.0717(6) 0.6255(15) 0.7372(7) 0.097(6) Uani 1 1 d D U . . .
H27 H -0.0842 0.6266 0.7613 0.116 Uiso 1 1 calc R U . . .
C28 C -0.0386(6) 0.6794(14) 0.7373(7) 0.082(5) Uani 1 1 d D U . . .
H28 H -0.0285 0.7139 0.7619 0.099 Uiso 1 1 calc R U . . .
C29 C -0.0206(5) 0.6825(12) 0.7017(6) 0.071(4) Uani 1 1 d D U . . .
C30 C -0.0382(9) 0.635(2) 0.6652(8) 0.118(8) Uani 1 1 d D U . . .
H30 H -0.0303 0.6440 0.6384 0.141 Uiso 1 1 calc R U . . .
C31 C -0.0681(9) 0.575(2) 0.6696(9) 0.125(9) Uani 1 1 d D U . . .
H31 H -0.0759 0.5333 0.6471 0.150 Uiso 1 1 calc R U . . .
C32 C 0.0952(6) 1.0742(12) 0.7751(6) 0.073(4) Uani 1 1 d D U . . .
H32 H 0.1187 1.1069 0.7760 0.088 Uiso 1 1 calc R U . . .
C33 C 0.0885(6) 0.9998(12) 0.7487(6) 0.076(5) Uani 1 1 d D U . . .
H33 H 0.1071 0.9834 0.7318 0.091 Uiso 1 1 calc R U . . .
C34 C 0.0539(5) 0.9487(10) 0.7472(5) 0.057(3) Uani 1 1 d D U . . .
C35 C 0.0282(5) 0.9748(11) 0.7733(5) 0.064(4) Uani 1 1 d D U . . .
H35 H 0.0049 0.9421 0.7732 0.076 Uiso 1 1 calc R U . . .
C36 C 0.0361(5) 1.0498(11) 0.8003(5) 0.065(4) Uani 1 1 d D U . . .
H36 H 0.0187 1.0647 0.8189 0.078 Uiso 1 1 calc R U . . .
C37 C 0.1522(7) 1.1758(9) 0.9196(6) 0.087(7) Uani 1 1 d D U . . .
H37 H 0.1574 1.2363 0.9160 0.104 Uiso 1 1 calc R U . . .
C38 C 0.1747(6) 1.1336(8) 0.9542(5) 0.063(5) Uani 1 1 d D U . . .
H38 H 0.1955 1.1638 0.9723 0.075 Uiso 1 1 calc R U . . .
C39 C 0.1665(5) 1.0447(8) 0.9626(5) 0.054(4) Uani 1 1 d D U . . .
C40 C 0.1387(7) 1.0031(10) 0.9317(6) 0.078(7) Uani 1 1 d D U . . .
H40 H 0.1344 0.9418 0.9337 0.094 Uiso 1 1 calc R U . . .
C41 C 0.1169(8) 1.0519(10) 0.8973(7) 0.094(8) Uani 1 1 d D U . . .
H41 H 0.0966 1.0227 0.8781 0.113 Uiso 1 1 calc R U . . .
C42 C 0.1901(5) 0.9942(9) 0.9984(5) 0.052(4) Uani 1 1 d D U . . .
C43 C 0.2388(6) 0.9847(9) 1.0591(6) 0.059(5) Uani 1 1 d D U . . .
C44 C 0.2026(6) 0.8642(10) 1.0347(5) 0.059(4) Uani 1 1 d D U . . .
C45 C 0.3224(7) 1.0330(11) 1.1525(7) 0.084(7) Uani 1 1 d D U . . .
H45 H 0.3377 1.0026 1.1760 0.101 Uiso 1 1 calc R U . . .
C46 C 0.2935(6) 0.9869(10) 1.1245(6) 0.073(6) Uani 1 1 d D U . . .
H46 H 0.2893 0.9263 1.1291 0.088 Uiso 1 1 calc R U . . .
C47 C 0.2705(6) 1.0309(9) 1.0893(6) 0.064(5) Uani 1 1 d D U . . .
C48 C 0.2786(7) 1.1204(11) 1.0837(7) 0.089(7) Uani 1 1 d D U . . .
H48 H 0.2644 1.1518 1.0599 0.106 Uiso 1 1 calc R U . . .
C49 C 0.3078(8) 1.1628(11) 1.1135(8) 0.095(8) Uani 1 1 d D U . . .
H49 H 0.3122 1.2236 1.1097 0.115 Uiso 1 1 calc R U . . .
C50 C 0.1616(9) 0.6338(10) 0.9995(8) 0.104(9) Uani 1 1 d D U . . .
H50 H 0.1409 0.6102 0.9786 0.125 Uiso 1 1 calc R U . . .
C51 C 0.1671(8) 0.7248(10) 1.0021(8) 0.093(8) Uani 1 1 d D U . . .
H51 H 0.1509 0.7616 0.9820 0.112 Uiso 1 1 calc R U . . .
C52 C 0.1962(7) 0.7632(10) 1.0338(7) 0.077(6) Uani 1 1 d D U . . .
C53 C 0.2207(7) 0.7069(10) 1.0614(7) 0.081(7) Uani 1 1 d D U . . .
H53 H 0.2420 0.7292 1.0819 0.097 Uiso 1 1 calc R U . . .
C54 C 0.2131(8) 0.6149(10) 1.0582(8) 0.089(8) Uani 1 1 d D U . . .
H54 H 0.2278 0.5772 1.0791 0.107 Uiso 1 1 calc R U . . .
C55 C 0.4330(8) 1.082(2) 1.1601(6) 0.099(7) Uani 1 1 d D U . . .
H55 H 0.4193 1.1078 1.1342 0.119 Uiso 1 1 calc R U . . .
C56 C 0.4655(8) 1.028(2) 1.1581(7) 0.100(8) Uani 1 1 d D U . . .
H56 H 0.4754 1.0223 1.1324 0.121 Uiso 1 1 calc R U . . .
C57 C 0.4829(6) 0.9826(13) 1.1962(5) 0.067(4) Uani 1 1 d D U . . .
C58 C 0.4667(5) 0.9915(11) 1.2332(5) 0.062(4) Uani 1 1 d D U . . .
H58 H 0.4765 0.9576 1.2580 0.074 Uiso 1 1 calc R U . . .
C59 C 0.4353(5) 1.0519(12) 1.2331(5) 0.068(4) Uani 1 1 d D U . . .
H59 H 0.4248 1.0590 1.2583 0.081 Uiso 1 1 calc R U . . .
C60 C 0.5164(6) 0.9230(12) 1.1953(6) 0.066(4) Uani 1 1 d D U . . .
C61 C 0.5512(5) 0.7982(10) 1.2166(5) 0.055(3) Uani 1 1 d D U . . .
C62 C 0.5668(6) 0.8845(12) 1.1627(6) 0.067(4) Uani 1 1 d D U . . .
C63 C 0.5394(5) 0.6122(11) 1.2954(6) 0.066(4) Uani 1 1 d D U . . .
H63 H 0.5213 0.5943 1.3126 0.079 Uiso 1 1 calc R U . . .
C64 C 0.5315(5) 0.6901(11) 1.2700(5) 0.061(4) Uani 1 1 d D U . . .
H64 H 0.5090 0.7248 1.2711 0.073 Uiso 1 1 calc R U . . .
C65 C 0.5577(5) 0.7142(10) 1.2436(5) 0.060(4) Uani 1 1 d D U . . .
C66 C 0.5896(8) 0.6596(17) 1.2414(9) 0.103(8) Uani 1 1 d D U . . .
H66 H 0.6073 0.6738 1.2230 0.123 Uiso 1 1 calc R U . . .
C67 C 0.5951(8) 0.5827(16) 1.2670(9) 0.101(8) Uani 1 1 d D U . . .
H67 H 0.6158 0.5439 1.2639 0.121 Uiso 1 1 calc R U . . .
C68 C 0.6515(8) 0.8666(19) 1.1009(9) 0.106(8) Uani 1 1 d D U . . .
H68 H 0.6746 0.8330 1.1017 0.127 Uiso 1 1 calc R U . . .
C69 C 0.6291(7) 0.8534(19) 1.1325(9) 0.097(7) Uani 1 1 d D U . . .
H69 H 0.6379 0.8137 1.1554 0.117 Uiso 1 1 calc R U . . .
C70 C 0.5931(6) 0.8996(15) 1.1305(7) 0.077(5) Uani 1 1 d D U . . .
C71 C 0.5821(8) 0.961(2) 1.0975(9) 0.104(8) Uani 1 1 d D U . . .
H71 H 0.5583 0.9933 1.0948 0.125 Uiso 1 1 calc R U . . .
C72 C 0.6075(9) 0.974(2) 1.0686(11) 0.119(9) Uani 1 1 d D U . . .
H72 H 0.6011 1.0182 1.0474 0.143 Uiso 1 1 calc R U . . .
N5 N 0.1820(6) 0.5866(11) 0.5284(7) 0.084(5) Uani 1 1 d D U . . .
N6 N 0.3257(5) 0.0522(10) 0.6532(6) 0.090(5) Uani 1 1 d D U . . .
N7 N 0.1341(6) 0.7415(11) 0.5692(6) 0.081(4) Uani 1 1 d D U . . .
N8 N 0.0339(5) 0.7247(10) 0.6679(5) 0.070(3) Uani 1 1 d D U . . .
N9 N 0.0189(4) 0.8099(9) 0.7265(4) 0.061(3) Uani 1 1 d D U . . .
N10 N 0.0708(5) 0.8598(9) 0.6902(5) 0.064(3) Uani 1 1 d D U . . .
N11 N -0.0862(6) 0.5717(12) 0.7036(7) 0.100(6) Uani 1 1 d D U . . .
N13 N 0.1232(5) 1.1382(8) 0.8901(5) 0.067(4) Uani 1 1 d D U . . .
N12 N 0.0691(5) 1.1014(9) 0.7996(5) 0.067(4) Uani 1 1 d D U . . .
N15 N 0.2340(5) 0.8981(8) 1.0638(5) 0.056(4) Uani 1 1 d D U . . .
N14 N 0.2191(5) 1.0360(8) 1.0258(5) 0.061(4) Uani 1 1 d D U . . .
N16 N 0.1800(5) 0.9076(8) 1.0021(5) 0.061(4) Uani 1 1 d D U . . .
N17 N 0.3298(5) 1.1210(9) 1.1472(6) 0.076(4) Uani 1 1 d D U . . .
N19 N 0.4201(5) 1.1002(11) 1.1973(5) 0.072(4) Uani 1 1 d D U . . .
N18 N 0.1855(6) 0.5785(9) 1.0264(6) 0.081(6) Uani 1 1 d D U . . .
N20 N 0.5215(4) 0.8527(9) 1.2240(4) 0.057(3) Uani 1 1 d D U . . .
N21 N 0.5747(5) 0.8099(10) 1.1879(5) 0.062(3) Uani 1 1 d D U . . .
N24 N 0.6409(6) 0.9264(12) 1.0688(6) 0.081(4) Uani 1 1 d D U . . .
N23 N 0.5724(5) 0.5625(10) 1.2954(5) 0.068(4) Uani 1 1 d D U . . .
N22 N 0.5385(5) 0.9425(11) 1.1651(5) 0.070(4) Uani 1 1 d D U . . .
C100 C 0.0161(16) 0.255(4) 0.3793(12) 0.124(10) Uani 0.521(8) 1 d D U P A 2
H10A H 0.0044 0.3145 0.3766 0.149 Uiso 0.521(8) 1 calc R U P A 2
H10B H 0.0335 0.2479 0.3582 0.149 Uiso 0.521(8) 1 calc R U P A 2
C101 C -0.0160(15) 0.182(4) 0.3748(13) 0.123(11) Uani 0.521(8) 1 d D U P A 2
H10C H -0.0310 0.1898 0.3980 0.147 Uiso 0.521(8) 1 calc R U P A 2
H10D H -0.0024 0.1242 0.3796 0.147 Uiso 0.521(8) 1 calc R U P A 2
Cl1 Cl 0.0423(7) 0.232(2) 0.4349(6) 0.166(9) Uani 0.521(8) 1 d D U P A 2
Cl2 Cl -0.0520(6) 0.175(2) 0.3223(7) 0.155(9) Uani 0.521(8) 1 d D U P A 2
C102 C -0.1359(13) 0.446(6) 0.3171(14) 0.146(14) Uani 0.452(15) 1 d D U P B 2
H10E H -0.1551 0.4037 0.3010 0.175 Uiso 0.452(15) 1 calc R U P B 2
H10F H -0.1389 0.5035 0.3027 0.175 Uiso 0.452(15) 1 calc R U P B 2
C103 C -0.0932(12) 0.411(4) 0.323(2) 0.147(14) Uani 0.452(15) 1 d D U P B 2
H10G H -0.0894 0.3899 0.2946 0.177 Uiso 0.452(15) 1 calc R U P B 2
H10H H -0.0916 0.3585 0.3418 0.177 Uiso 0.452(15) 1 calc R U P B 2
Cl3 Cl -0.1402(9) 0.453(2) 0.3749(10) 0.155(9) Uani 0.452(15) 1 d D U P B 2
Cl4 Cl -0.0498(5) 0.4815(10) 0.3451(4) 0.084(4) Uani 0.452(15) 1 d D U P B 2
C73 C 0.0136(12) 0.464(2) 0.4907(12) 0.068(6) Uani 0.479(8) 1 d D U P A -1
C74 C 0.0326(16) 0.423(4) 0.534(2) 0.070(8) Uani 0.479(8) 1 d D U P A -1
H74A H 0.0149 0.3842 0.5465 0.084 Uiso 0.479(8) 1 calc R U P A -1
H74B H 0.0464 0.4652 0.5552 0.084 Uiso 0.479(8) 1 calc R U P A -1
C75 C 0.0596(13) 0.374(3) 0.5083(13) 0.064(8) Uani 0.479(8) 1 d D U P A -1
C76 C 0.0225(13) 0.324(3) 0.3979(12) 0.081(7) Uani 0.479(8) 1 d D U P A -1
C77 C -0.0113(13) 0.346(3) 0.3617(12) 0.092(9) Uani 0.479(8) 1 d D U P A -1
H77 H -0.0142 0.4052 0.3517 0.110 Uiso 0.479(8) 1 calc R U P A -1
C78 C -0.0371(14) 0.286(4) 0.3434(14) 0.103(10) Uani 0.479(8) 1 d D U P A -1
H78 H -0.0574 0.3007 0.3199 0.124 Uiso 0.479(8) 1 calc R U P A -1
C79 C -0.0330(15) 0.198(4) 0.3607(16) 0.105(11) Uani 0.479(8) 1 d D U P A -1
C80 C -0.0001(14) 0.169(4) 0.3969(15) 0.090(9) Uani 0.479(8) 1 d D U P A -1
H80 H 0.0012 0.1110 0.4082 0.108 Uiso 0.479(8) 1 calc R U P A -1
C81 C 0.0296(16) 0.237(4) 0.4134(16) 0.094(10) Uani 0.479(8) 1 d D U P A -1
H81 H 0.0526 0.2221 0.4337 0.112 Uiso 0.479(8) 1 calc R U P A -1
C82 C 0.0123(12) 0.565(2) 0.5002(15) 0.084(8) Uani 0.479(8) 1 d D U P A -1
C83 C 0.0380(13) 0.623(3) 0.4788(13) 0.104(12) Uani 0.479(8) 1 d D U P A -1
C84 C 0.0383(17) 0.710(3) 0.484(2) 0.115(14) Uani 0.479(8) 1 d D U P A -1
H84 H 0.0547 0.7468 0.4703 0.139 Uiso 0.479(8) 1 calc R U P A -1
C85 C 0.0127(18) 0.747(3) 0.510(2) 0.110(15) Uani 0.479(8) 1 d D U P A -1
H85 H 0.0121 0.8087 0.5128 0.133 Uiso 0.479(8) 1 calc R U P A -1
C86 C -0.0134(17) 0.693(3) 0.534(2) 0.099(12) Uani 0.479(8) 1 d D U P A -1
H86 H -0.0281 0.7195 0.5530 0.118 Uiso 0.479(8) 1 calc R U P A -1
C87 C -0.0140(16) 0.598(3) 0.5258(17) 0.091(11) Uani 0.479(8) 1 d D U P A -1
H87 H -0.0313 0.5600 0.5371 0.110 Uiso 0.479(8) 1 calc R U P A -1
C88 C 0.0631(17) 0.567(4) 0.4529(18) 0.15(2) Uani 0.479(8) 1 d D U P A -1
H88A H 0.0566 0.5050 0.4551 0.224 Uiso 0.479(8) 1 calc R U P A -1
H88B H 0.0573 0.5853 0.4227 0.224 Uiso 0.479(8) 1 calc R U P A -1
H88C H 0.0910 0.5764 0.4646 0.224 Uiso 0.479(8) 1 calc R U P A -1
C89 C 0.0906(12) 0.314(3) 0.5174(11) 0.054(7) Uani 0.479(8) 1 d . U P A -1
H89 H 0.1069 0.3008 0.4975 0.064 Uiso 0.479(8) 1 calc R U P A -1
C90 C 0.0965(11) 0.271(3) 0.5622(12) 0.068(9) Uani 0.479(8) 1 d D U P A -1
C93 C 0.137(3) 0.165(5) 0.6073(19) 0.135(14) Uani 0.479(8) 1 d D U P A -1
H93A H 0.1109 0.1532 0.6144 0.162 Uiso 0.479(8) 1 calc R U P A -1
H93B H 0.1534 0.1940 0.6324 0.162 Uiso 0.479(8) 1 calc R U P A -1
C94 C 0.157(3) 0.076(5) 0.597(3) 0.15(2) Uani 0.479(8) 1 d D U P A -1
H94A H 0.1595 0.0373 0.6226 0.231 Uiso 0.479(8) 1 calc R U P A -1
H94B H 0.1401 0.0470 0.5729 0.231 Uiso 0.479(8) 1 calc R U P A -1
H94C H 0.1826 0.0877 0.5908 0.231 Uiso 0.479(8) 1 calc R U P A -1
C96 C -0.0244(14) 0.427(3) 0.4626(19) 0.079(9) Uani 0.479(8) 1 d D U P A -1
C97 C -0.0771(16) 0.480(6) 0.3921(17) 0.124(14) Uani 0.479(8) 1 d D U P A -1
H97A H -0.0697 0.4292 0.3759 0.149 Uiso 0.479(8) 1 calc R U P A -1
H97B H -0.0741 0.5333 0.3751 0.149 Uiso 0.479(8) 1 calc R U P A -1
C98 C -0.1222(17) 0.470(5) 0.394(3) 0.117(16) Uani 0.479(8) 1 d D U P A -1
H98A H -0.1376 0.4673 0.3648 0.176 Uiso 0.479(8) 1 calc R U P A -1
H98B H -0.1261 0.4167 0.4097 0.176 Uiso 0.479(8) 1 calc R U P A -1
H98C H -0.1306 0.5213 0.4088 0.176 Uiso 0.479(8) 1 calc R U P A -1
C99 C -0.052(2) 0.135(6) 0.3436(19) 0.115(19) Uani 0.479(8) 1 d . U P A -1
H99A H -0.0450 0.0824 0.3606 0.172 Uiso 0.479(8) 1 calc R U P A -1
H99B H -0.0805 0.1472 0.3420 0.172 Uiso 0.479(8) 1 calc R U P A -1
H99C H -0.0473 0.1269 0.3146 0.172 Uiso 0.479(8) 1 calc R U P A -1
O1 O 0.0782(9) 0.274(2) 0.5879(8) 0.070(8) Uani 0.479(8) 1 d D U P A -1
O2 O 0.1325(11) 0.223(3) 0.5699(11) 0.097(9) Uani 0.479(8) 1 d D U P A -1
O3 O 0.0502(12) 0.493(2) 0.3998(10) 0.091(8) Uani 0.479(8) 1 d D U P A -1
O4 O 0.0958(11) 0.377(2) 0.4266(11) 0.083(7) Uani 0.479(8) 1 d . U P A -1
O5 O -0.0480(11) 0.486(2) 0.4332(11) 0.087(8) Uani 0.479(8) 1 d D U P A -1
O6 O -0.0383(9) 0.364(2) 0.4692(8) 0.064(6) Uani 0.479(8) 1 d D U P A -1
S1 S 0.0560(4) 0.4112(8) 0.4215(3) 0.074(3) Uani 0.479(8) 1 d . U P A -1
N25 N 0.0476(12) 0.430(3) 0.4750(11) 0.068(6) Uani 0.479(8) 1 d . U P A -1
C90A C 0.0799(9) 0.0801(16) 0.4983(8) 0.096(7) Uani 1 1 d D U . C 1
H90A H 0.0542 0.0890 0.4789 0.115 Uiso 1 1 calc R U . C 1
H90B H 0.1000 0.1158 0.4880 0.115 Uiso 1 1 calc R U . C 1
C91A C 0.0918(11) -0.0218(18) 0.5013(12) 0.130(9) Uani 1 1 d D U . C 1
H91A H 0.0989 -0.0405 0.4739 0.156 Uiso 1 1 calc R U . C 1
H91B H 0.1151 -0.0300 0.5244 0.156 Uiso 1 1 calc R U . C 1
C92A C 0.0581(12) -0.079(2) 0.5105(10) 0.136(9) Uani 1 1 d D U . C 1
H92A H 0.0663 -0.1413 0.5122 0.163 Uiso 1 1 calc R U . C 1
H92B H 0.0352 -0.0728 0.4868 0.163 Uiso 1 1 calc R U . C 1
C93A C 0.0459(6) -0.0502(16) 0.5550(6) 0.076(5) Uani 1 1 d D U . C 1
H93C H 0.0215 -0.0802 0.5587 0.091 Uiso 1 1 calc R U . C 1
H93D H 0.0670 -0.0650 0.5797 0.091 Uiso 1 1 calc R U . C 1
C94A C 0.0398(13) 0.049(2) 0.5515(15) 0.161(11) Uani 1 1 d D U . C 1
H94D H 0.0301 0.0699 0.5772 0.193 Uiso 1 1 calc R U . C 1
H94E H 0.0190 0.0619 0.5262 0.193 Uiso 1 1 calc R U . C 1
C95A C 0.0775(14) 0.105(3) 0.5474(11) 0.160(11) Uani 1 1 d D U . C 1
H95A H 0.1011 0.0849 0.5680 0.192 Uiso 1 1 calc R U . C 1
H95B H 0.0736 0.1684 0.5512 0.192 Uiso 1 1 calc R U . C 1
C116 C 0.130(3) 0.127(3) 0.5677(16) 0.164(14) Uani 0.521(8) 1 d D U P A 2
H11A H 0.1500 0.1713 0.5639 0.197 Uiso 0.521(8) 1 calc R U P A 2
H11B H 0.1035 0.1525 0.5572 0.197 Uiso 0.521(8) 1 calc R U P A 2
C117 C 0.135(2) 0.100(6) 0.6156(14) 0.194(18) Uani 0.521(8) 1 d D U P A 2
H11C H 0.1134 0.0576 0.6173 0.232 Uiso 0.521(8) 1 calc R U P A 2
H11D H 0.1294 0.1527 0.6316 0.232 Uiso 0.521(8) 1 calc R U P A 2
Cl17 Cl 0.1367(6) 0.0225(16) 0.5384(6) 0.134(6) Uani 0.521(8) 1 d D U P A 2
Cl18 Cl 0.1814(17) 0.050(4) 0.6468(16) 0.33(2) Uani 0.521(8) 1 d D U P A 2
C126 C -0.105(4) 0.506(7) 0.341(6) 0.131(15) Uani 0.146(15) 1 d D U P D 3
H12D H -0.1012 0.5578 0.3235 0.157 Uiso 0.146(15) 1 calc R U P D 3
H12E H -0.0802 0.4903 0.3601 0.157 Uiso 0.146(15) 1 calc R U P D 3
C127 C -0.123(5) 0.428(6) 0.313(4) 0.134(18) Uani 0.146(15) 1 d D U P D 3
H12F H -0.1018 0.4068 0.2979 0.161 Uiso 0.146(15) 1 calc R U P D 3
H12G H -0.1437 0.4522 0.2900 0.161 Uiso 0.146(15) 1 calc R U P D 3
Cl27 Cl -0.145(2) 0.526(4) 0.372(2) 0.129(16) Uani 0.146(15) 1 d D U P D 3
Cl28 Cl -0.144(2) 0.327(5) 0.334(2) 0.14(2) Uani 0.146(15) 1 d D U P D 3
C106 C 0.778(3) 1.001(4) 1.2013(19) 0.198(19) Uani 0.515(12) 1 d D U P E 1
H10I H 0.8003 0.9665 1.2173 0.238 Uiso 0.515(12) 1 calc R U P E 1
H10J H 0.7657 1.0347 1.2218 0.238 Uiso 0.515(12) 1 calc R U P E 1
C107 C 0.747(2) 0.939(3) 1.173(3) 0.20(2) Uani 0.515(12) 1 d D U P E 1
H10K H 0.7492 0.9516 1.1431 0.243 Uiso 0.515(12) 1 calc R U P E 1
H10L H 0.7212 0.9602 1.1770 0.243 Uiso 0.515(12) 1 calc R U P E 1
Cl7 Cl 0.7941(5) 1.0747(14) 1.1601(6) 0.118(6) Uani 0.515(12) 1 d D U P E 1
Cl8 Cl 0.7470(10) 0.816(2) 1.1789(9) 0.192(12) Uani 0.515(12) 1 d D U P E 1
C110 C 0.786(4) 0.918(5) 1.263(2) 0.25(3) Uani 0.485(12) 1 d D U P E 2
H11E H 0.7953 0.8783 1.2874 0.303 Uiso 0.485(12) 1 calc R U P E 2
H11F H 0.7570 0.9230 1.2586 0.303 Uiso 0.485(12) 1 calc R U P E 2
C111 C 0.799(4) 0.884(4) 1.2218(18) 0.25(2) Uani 0.485(12) 1 d D U P E 2
H11G H 0.7859 0.8262 1.2162 0.299 Uiso 0.485(12) 1 calc R U P E 2
H11H H 0.8272 0.8720 1.2305 0.299 Uiso 0.485(12) 1 calc R U P E 2
Cl11 Cl 0.8098(9) 1.029(3) 1.2724(10) 0.187(12) Uani 0.485(12) 1 d D U P E 2
Cl12 Cl 0.7932(17) 0.938(4) 1.1674(17) 0.28(2) Uani 0.485(12) 1 d D U P E 2
C108 C 0.7511(17) 0.653(7) 1.311(2) 0.211(18) Uani 0.485(12) 1 d D U P E 2
H10M H 0.7672 0.6858 1.3344 0.253 Uiso 0.485(12) 1 calc R U P E 2
H10N H 0.7683 0.6154 1.2965 0.253 Uiso 0.485(12) 1 calc R U P E 2
C109 C 0.725(3) 0.714(5) 1.2780(16) 0.217(17) Uani 0.485(12) 1 d D U P E 2
H10O H 0.7409 0.7676 1.2756 0.260 Uiso 0.485(12) 1 calc R U P E 2
H10P H 0.7030 0.7332 1.2915 0.260 Uiso 0.485(12) 1 calc R U P E 2
Cl9 Cl 0.7112(12) 0.586(3) 1.3292(12) 0.176(13) Uani 0.485(12) 1 d D U P E 2
Cl10 Cl 0.7028(11) 0.680(4) 1.2214(12) 0.255(18) Uani 0.485(12) 1 d D U P E 2
C104 C 0.7562(18) 0.678(4) 1.334(4) 0.222(18) Uani 0.515(12) 1 d D U P E 1
H10Q H 0.7753 0.6884 1.3610 0.267 Uiso 0.515(12) 1 calc R U P E 1
H10R H 0.7697 0.6495 1.3128 0.267 Uiso 0.515(12) 1 calc R U P E 1
C105 C 0.735(2) 0.764(4) 1.316(3) 0.221(19) Uani 0.515(12) 1 d D U P E 1
H10S H 0.7136 0.7737 1.3321 0.265 Uiso 0.515(12) 1 calc R U P E 1
H10T H 0.7225 0.7518 1.2860 0.265 Uiso 0.515(12) 1 calc R U P E 1
Cl5 Cl 0.7128(11) 0.611(3) 1.3437(9) 0.198(15) Uani 0.515(12) 1 d D U P E 1
Cl6 Cl 0.7620(8) 0.871(3) 1.3162(9) 0.209(11) Uani 0.515(12) 1 d D U P E 1
C112 C -0.091(3) 1.225(5) 0.976(4) 0.36(3) Uani 0.600(18) 1 d D U P F 1
H11I H -0.0916 1.2800 0.9926 0.427 Uiso 0.600(18) 1 calc R U P F 1
H11J H -0.1167 1.2183 0.9558 0.427 Uiso 0.600(18) 1 calc R U P F 1
C113 C -0.082(4) 1.144(5) 1.006(3) 0.37(3) Uani 0.600(18) 1 d D U P F 1
H11K H -0.1024 1.1407 1.0229 0.447 Uiso 0.600(18) 1 calc R U P F 1
H11L H -0.0569 1.1581 1.0259 0.447 Uiso 0.600(18) 1 calc R U P F 1
Cl13 Cl -0.0486(15) 1.222(3) 0.9474(11) 0.29(2) Uani 0.600(18) 1 d D U P F 1
Cl14 Cl -0.076(2) 1.030(4) 0.9854(15) 0.44(4) Uani 0.600(18) 1 d D U P F 1
C114 C -0.187(2) 1.108(9) 0.865(2) 0.27(3) Uani 0.400(18) 1 d D U P F 2
H11M H -0.2017 1.1637 0.8616 0.319 Uiso 0.400(18) 1 calc R U P F 2
H11N H -0.2023 1.0625 0.8767 0.319 Uiso 0.400(18) 1 calc R U P F 2
C115 C -0.146(2) 1.120(10) 0.894(3) 0.28(3) Uani 0.400(18) 1 d D U P F 2
H11O H -0.1315 1.1607 0.8788 0.332 Uiso 0.400(18) 1 calc R U P F 2
H11P H -0.1328 1.0626 0.8949 0.332 Uiso 0.400(18) 1 calc R U P F 2
Cl15 Cl -0.1728(14) 1.072(4) 0.8130(19) 0.28(3) Uani 0.400(18) 1 d D U P F 2
Cl16 Cl -0.136(2) 1.160(4) 0.9516(18) 0.31(3) Uani 0.400(18) 1 d D U P F 2
C118 C 0.002(2) 0.720(7) 0.940(2) 0.21(3) Uani 0.432(17) 1 d D U P G 1
H11Q H -0.0215 0.6958 0.9500 0.256 Uiso 0.432(17) 1 calc R U P G 1
H11R H 0.0086 0.7776 0.9540 0.256 Uiso 0.432(17) 1 calc R U P G 1
C119 C -0.006(2) 0.728(7) 0.891(2) 0.22(3) Uani 0.432(17) 1 d D U P G 1
H11S H 0.0167 0.6969 0.8818 0.259 Uiso 0.432(17) 1 calc R U P G 1
H11T H -0.0024 0.7906 0.8844 0.259 Uiso 0.432(17) 1 calc R U P G 1
Cl19 Cl 0.0446(17) 0.641(4) 0.9503(12) 0.26(2) Uani 0.432(17) 1 d D U P G 1
Cl20 Cl -0.0506(13) 0.691(2) 0.8516(10) 0.183(15) Uani 0.432(17) 1 d D U P G 1
C120 C 0.038(3) 0.917(4) 0.955(2) 0.18(3) Uani 0.275(17) 1 d D U P H 2
H12H H 0.0601 0.9557 0.9669 0.212 Uiso 0.275(17) 1 calc R U P H 2
H12I H 0.0203 0.9100 0.9757 0.212 Uiso 0.275(17) 1 calc R U P H 2
C121 C 0.052(3) 0.827(4) 0.941(2) 0.17(3) Uani 0.275(17) 1 d D U P H 2
H12J H 0.0762 0.8395 0.9294 0.205 Uiso 0.275(17) 1 calc R U P H 2
H12K H 0.0322 0.8070 0.9166 0.205 Uiso 0.275(17) 1 calc R U P H 2
Cl21 Cl 0.0105(17) 0.958(4) 0.901(2) 0.22(3) Uani 0.275(17) 1 d D U P H 2
Cl22 Cl 0.0646(17) 0.728(3) 0.9766(12) 0.20(2) Uani 0.275(17) 1 d D U P H 2
C122 C -0.021(7) 0.544(8) 1.025(8) 0.35(4) Uani 0.327(15) 1 d D U P I -3
H12L H -0.0152 0.5517 1.0565 0.425 Uiso 0.327(15) 1 calc R U P I -3
H12M H -0.0466 0.5718 1.0139 0.425 Uiso 0.327(15) 1 calc R U P I -3
C123 C -0.025(7) 0.443(8) 1.015(7) 0.35(4) Uani 0.327(15) 1 d D U P I -3
H12N H -0.0533 0.4295 1.0063 0.425 Uiso 0.327(15) 1 calc R U P I -3
H12O H -0.0153 0.4110 1.0423 0.425 Uiso 0.327(15) 1 calc R U P I -3
Cl23 Cl 0.017(3) 0.602(7) 1.003(4) 0.36(4) Uani 0.327(15) 1 d D U P I -3
Cl24 Cl 0.001(3) 0.403(7) 0.975(3) 0.36(4) Uani 0.327(15) 1 d D U P I -3
Zn1 Zn 0.09017(9) -0.04146(16) 0.33835(8) 0.0664(8) Uani 1 1 d . U . . .
Zn2A Zn 0.1657(3) 0.7230(5) 0.5212(2) 0.0653(18) Uani 0.563 1 d . U P . .
Zn2B Zn 0.1812(4) 0.7288(8) 0.5314(5) 0.086(3) Uani 0.437 1 d . U P . .
Zn3A Zn 0.37235(19) -0.0191(4) 0.6903(2) 0.0546(14) Uani 0.4762 1 d . U P . .
Zn3B Zn 0.3586(2) -0.0031(5) 0.7114(3) 0.0726(16) Uani 0.5228 1 d . U P . .
Zn4 Zn 0.08360(10) 1.20637(14) 0.84349(8) 0.0727(9) Uani 1 1 d . U . . .
Zn5A Zn 0.37235(11) 1.1857(2) 1.19224(12) 0.0667(10) Uani 0.8224 1 d . U P . .
Zn5B Zn 0.3580(6) 1.1703(11) 1.2141(6) 0.0667(10) Uani 0.1776 1 d . U P . .
Zn6A Zn 0.67240(14) 0.9443(2) 1.01889(13) 0.0644(9) Uani 0.7852 1 d . U P . .
Zn6B Zn 0.6907(6) 0.9428(9) 1.0396(6) 0.078(3) Uani 0.2148 1 d . U P . .
I1 I 0.03308(5) -0.08201(10) 0.37611(5) 0.0832(5) Uani 1 1 d . U . . .
I2A I 0.1242(2) -0.1588(5) 0.3040(3) 0.0705(16) Uani 0.476 1 d . U P . .
I2B I 0.1352(3) -0.1401(4) 0.2979(3) 0.0889(19) Uani 0.524 1 d . U P . .
I3A I 0.12414(11) 0.74513(18) 0.44557(9) 0.0699(8) Uani 0.563 1 d . U P . .
I3B I 0.1468(2) 0.7689(3) 0.4541(3) 0.1177(19) Uani 0.437 1 d . U P . .
I4A I 0.22934(12) 0.81503(19) 0.54627(12) 0.0780(8) Uani 0.563 1 d . U P . .
I4B I 0.2472(2) 0.8038(3) 0.5708(3) 0.1129(17) Uani 0.437 1 d . U P . .
I5A I 0.34553(12) -0.0216(4) 0.76041(14) 0.0886(12) Uani 0.4403 1 d . U P . .
I5B I 0.33407(14) 0.0305(4) 0.78119(15) 0.1235(16) Uani 0.5597 1 d . U P . .
I6A I 0.39275(13) -0.1576(2) 0.65228(15) 0.0909(12) Uani 0.49 1 d . U P . .
I6B I 0.37450(19) -0.1582(3) 0.6815(2) 0.0837(16) Uani 0.4019 1 d . U P . .
I6C I 0.3614(5) -0.1591(10) 0.7019(6) 0.075(3) Uani 0.118 1 d . U P . .
I7 I 0.02484(6) 1.23741(12) 0.88079(6) 0.0971(6) Uani 1 1 d . U . . .
I8A I 0.12158(14) 1.3190(2) 0.80339(11) 0.0893(13) Uani 0.8373 1 d . U P . .
I8B I 0.1118(6) 1.3211(10) 0.8158(5) 0.073(2) Uani 0.1627 1 d . U P . .
I9A I 0.34747(18) 1.1799(3) 1.26518(17) 0.1014(15) Uani 0.7059 1 d . U P . .
I9B I 0.3301(4) 1.1096(11) 1.2922(5) 0.105(3) Uani 0.1321 1 d . U P . .
I9C I 0.3442(4) 1.2112(10) 1.2594(5) 0.081(2) Uani 0.2094 1 d . U P . .
I10A I 0.39147(10) 1.32470(13) 1.15434(10) 0.1148(11) Uani 0.8067 1 d . U P . .
I10B I 0.3713(7) 1.3297(9) 1.1832(7) 0.1148(11) Uani 0.131 1 d . U P . .
I10C I 0.3582(12) 1.3172(18) 1.2110(13) 0.1148(11) Uani 0.0623 1 d . U P . .
I11A I 0.62673(12) 0.92277(16) 0.94442(8) 0.0955(9) Uani 0.759 1 d . U P . .
I11B I 0.6464(5) 0.9068(7) 0.9570(4) 0.105(3) Uani 0.2194 1 d . U P . .
I11C I 0.6752(12) 0.8771(14) 0.9761(10) 0.078(5) Uani 0.0468 1 d . U P . .
I12A I 0.73472(12) 0.8523(2) 1.04195(12) 0.0728(8) Uani 0.6111 1 d . U P . .
I12B I 0.7445(3) 0.8668(5) 1.0611(3) 0.088(2) Uani 0.2778 1 d . U P . .
I12C I 0.7607(7) 0.8800(11) 1.0888(8) 0.056(4) Uani 0.0594 1 d . U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C2 C1 N1 120.0 . .
C2 C1 H1 120.0 . .
N1 C1 H1 120.0 . .
C3 C2 C1 120.0 . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 C6 119.5(8) . .
C4 C3 C6 120.5(8) . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 N1 120.0 . .
C4 C5 H5 120.0 . .
N1 C5 H5 120.0 . .
C5 N1 C1 120.0 . .
C5 N1 Zn1 120.2(5) . .
C1 N1 Zn1 119.0(6) . .
N4 C6 N2 125.6(13) . .
N4 C6 C3 119.0(12) . .
N2 C6 C3 115.4(11) . .
N3 C7 N2 124.8(12) . .
N3 C7 C11 119.7(12) . .
N2 C7 C11 115.5(12) . .
N4 C8 N3 126.9(13) . .
N4 C8 C16 116.4(12) . .
N3 C8 C16 116.7(12) . .
C6 N2 C7 114.0(12) . .
C7 N3 C8 114.0(12) . .
C8 N4 C6 114.4(12) . .
N5 C9 C10 123.5(16) . .
N5 C9 H9 118.2 . .
C10 C9 H9 118.2 . .
C11 C10 C9 117.1(16) . .
C11 C10 H10 121.5 . .
C9 C10 H10 121.5 . .
C12 C11 C10 119.3(14) . .
C12 C11 C7 119.2(13) . .
C10 C11 C7 121.5(14) . .
C11 C12 C13 120.0(16) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
N5 C13 C12 121.7(17) . .
N5 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
N6 C14 C15 122.4(16) . .
N6 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C16 C15 C14 118.4(15) . .
C16 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
C15 C16 C17 119.8(14) . .
C15 C16 C8 118.9(13) . .
C17 C16 C8 121.1(13) . .
C16 C17 C18 118.2(15) . .
C16 C17 H17 120.9 . .
C18 C17 H17 120.9 . .
N6 C18 C17 122.8(15) . .
N6 C18 H18 118.6 . .
C17 C18 H18 118.6 . .
N7 C19 C20 123.0(18) . .
N7 C19 H19 118.5 . .
C20 C19 H19 118.5 . .
C19 C20 C21 119.4(19) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C22 C21 C20 115.7(17) . .
C22 C21 C24 121.2(15) . .
C20 C21 C24 122.5(17) . .
C21 C22 C23 121.3(17) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
N7 C23 C22 122.0(19) . .
N7 C23 H23 119.0 . .
C22 C23 H23 119.0 . .
N8 C24 N10 127.2(17) . .
N8 C24 C21 116.2(14) . .
N10 C24 C21 116.5(16) . .
N9 C25 N8 124.7(16) . .
N9 C25 C29 118.6(17) . .
N8 C25 C29 116.7(14) . .
N10 C26 N9 127.3(14) . .
N10 C26 C34 115.8(14) . .
N9 C26 C34 116.8(15) . .
N11 C27 C28 121.9(19) . .
N11 C27 H27 119.0 . .
C28 C27 H27 119.0 . .
C29 C28 C27 120.6(16) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C28 C29 C30 117.6(17) . .
C28 C29 C25 122.6(14) . .
C30 C29 C25 119.1(18) . .
C29 C30 C31 117.7(19) . .
C29 C30 H30 121.1 . .
C31 C30 H30 121.1 . .
N11 C31 C30 124.1(19) . .
N11 C31 H31 117.9 . .
C30 C31 H31 117.9 . .
N12 C32 C33 122.2(16) . .
N12 C32 H32 118.9 . .
C33 C32 H32 118.9 . .
C32 C33 C34 120.2(17) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C35 C34 C33 117.3(14) . .
C35 C34 C26 123.4(14) . .
C33 C34 C26 119.1(15) . .
C34 C35 C36 121.2(16) . .
C34 C35 H35 119.4 . .
C36 C35 H35 119.4 . .
N12 C36 C35 120.6(16) . .
N12 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
N13 C37 C38 125.6(13) . .
N13 C37 H37 117.2 . .
C38 C37 H37 117.2 . .
C37 C38 C39 119.5(12) . .
C37 C38 H38 120.3 . .
C39 C38 H38 120.3 . .
C40 C39 C38 116.1(12) . .
C40 C39 C42 120.7(12) . .
C38 C39 C42 122.6(12) . .
C39 C40 C41 120.0(13) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
N13 C41 C40 124.0(13) . .
N13 C41 H41 118.0 . .
C40 C41 H41 118.0 . .
N14 C42 N16 124.4(12) . .
N14 C42 C39 118.7(12) . .
N16 C42 C39 116.8(12) . .
N15 C43 N14 125.8(14) . .
N15 C43 C47 119.0(12) . .
N14 C43 C47 114.9(13) . .
N16 C44 N15 126.7(14) . .
N16 C44 C52 114.4(13) . .
N15 C44 C52 118.1(13) . .
N17 C45 C46 122.6(14) . .
N17 C45 H45 118.7 . .
C46 C45 H45 118.7 . .
C45 C46 C47 119.5(15) . .
C45 C46 H46 120.2 . .
C47 C46 H46 120.2 . .
C46 C47 C48 117.6(13) . .
C46 C47 C43 121.4(13) . .
C48 C47 C43 121.0(12) . .
C49 C48 C47 119.7(14) . .
C49 C48 H48 120.1 . .
C47 C48 H48 120.1 . .
N17 C49 C48 122.9(15) . .
N17 C49 H49 118.6 . .
C48 C49 H49 118.6 . .
N18 C50 C51 120.9(16) . .
N18 C50 H50 119.5 . .
C51 C50 H50 119.5 . .
C50 C51 C52 121.7(16) . .
C50 C51 H51 119.2 . .
C52 C51 H51 119.2 . .
C53 C52 C51 117.4(14) . .
C53 C52 C44 122.0(14) . .
C51 C52 C44 120.3(13) . .
C52 C53 C54 118.5(15) . .
C52 C53 H53 120.7 . .
C54 C53 H53 120.7 . .
N18 C54 C53 123.0(15) . .
N18 C54 H54 118.5 . .
C53 C54 H54 118.5 . .
N19 C55 C56 123.6(17) . .
N19 C55 H55 118.2 . .
C56 C55 H55 118.2 . .
C55 C56 C57 117.4(18) . .
C55 C56 H56 121.3 . .
C57 C56 H56 121.3 . .
C58 C57 C56 119.3(16) . .
C58 C57 C60 121.2(14) . .
C56 C57 C60 119.4(17) . .
C57 C58 C59 119.3(14) . .
C57 C58 H58 120.3 . .
C59 C58 H58 120.3 . .
N19 C59 C58 121.4(16) . .
N19 C59 H59 119.3 . .
C58 C59 H59 119.3 . .
N22 C60 N20 127.3(15) . .
N22 C60 C57 115.3(14) . .
N20 C60 C57 117.4(16) . .
N21 C61 N20 127.3(14) . .
N21 C61 C65 116.5(14) . .
N20 C61 C65 116.2(15) . .
N22 C62 N21 125.2(17) . .
N22 C62 C70 118.8(15) . .
N21 C62 C70 116.0(16) . .
N23 C63 C64 121.9(16) . .
N23 C63 H63 119.1 . .
C64 C63 H63 119.1 . .
C65 C64 C63 118.6(16) . .
C65 C64 H64 120.7 . .
C63 C64 H64 120.7 . .
C64 C65 C66 119.2(14) . .
C64 C65 C61 120.8(14) . .
C66 C65 C61 120.0(16) . .
C65 C66 C67 118.9(18) . .
C65 C66 H66 120.5 . .
C67 C66 H66 120.5 . .
N23 C67 C66 122.8(18) . .
N23 C67 H67 118.6 . .
C66 C67 H67 118.6 . .
N24 C68 C69 122(2) . .
N24 C68 H68 119.1 . .
C69 C68 H68 119.1 . .
C68 C69 C70 120.0(18) . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C71 C70 C69 118.2(17) . .
C71 C70 C62 119.7(17) . .
C69 C70 C62 122.1(16) . .
C72 C71 C70 117.8(19) . .
C72 C71 H71 121.1 . .
C70 C71 H71 121.1 . .
N24 C72 C71 124.4(19) . .
N24 C72 H72 117.8 . .
C71 C72 H72 117.8 . .
C13 N5 C9 118.3(15) . .
C13 N5 Zn2A 115.1(13) . .
C9 N5 Zn2A 126.6(12) . .
C13 N5 Zn2B 129.6(14) . .
C9 N5 Zn2B 111.9(12) . .
Zn2A N5 Zn2B 15.4(3) . .
C18 N6 C14 118.2(14) . .
C18 N6 Zn3A 126.4(11) . .
C14 N6 Zn3A 114.2(12) . .
C18 N6 Zn3B 112.8(13) . .
C14 N6 Zn3B 127.7(12) . .
Zn3A N6 Zn3B 25.2(3) . .
C23 N7 C19 116.6(17) . .
C23 N7 Zn2A 122.6(15) . .
C19 N7 Zn2A 120.7(13) . .
C23 N7 Zn2B 110.6(15) . .
C19 N7 Zn2B 131.9(13) . .
Zn2A N7 Zn2B 15.0(3) . .
C24 N8 C25 113.7(14) . .
C25 N9 C26 114.9(15) . .
C26 N10 C24 111.9(15) . .
C31 N11 C27 116.7(17) . .
C31 N11 Zn3A 106.4(13) . 3_455
C27 N11 Zn3A 136.8(18) . 3_455
C31 N11 Zn3B 129.3(13) . 3_455
C27 N11 Zn3B 113.9(16) . 3_455
Zn3A N11 Zn3B 23.8(3) 3_455 3_455
C41 N13 C37 114.3(12) . .
C41 N13 Zn4 119.6(10) . .
C37 N13 Zn4 125.2(9) . .
C32 N12 C36 118.3(13) . .
C32 N12 Zn4 120.2(11) . .
C36 N12 Zn4 120.7(12) . .
C43 N15 C44 112.9(12) . .
C42 N14 C43 115.0(13) . .
C44 N16 C42 114.6(13) . .
C49 N17 C45 117.6(13) . .
C49 N17 Zn5A 122.5(11) . .
C45 N17 Zn5A 119.8(10) . .
C49 N17 Zn5B 131.2(14) . .
C45 N17 Zn5B 105.3(13) . .
Zn5A N17 Zn5B 24.7(6) . .
C55 N19 C59 118.0(15) . .
C55 N19 Zn5A 116.3(11) . .
C59 N19 Zn5A 125.0(13) . .
C55 N19 Zn5B 133.9(12) . .
C59 N19 Zn5B 105.0(13) . .
Zn5A N19 Zn5B 20.9(5) . .
C50 N18 C54 118.0(14) . .
C50 N18 Zn6A 115.9(12) . 3_445
C54 N18 Zn6A 125.8(11) . 3_445
C50 N18 Zn6B 138.4(14) . 3_445
C54 N18 Zn6B 103.3(12) . 3_445
Zn6A N18 Zn6B 22.5(5) 3_445 3_445
C61 N20 C60 110.9(14) . .
C61 N21 C62 114.9(15) . .
C68 N24 C72 117.6(18) . .
C68 N24 Zn6A 123.0(15) . .
C72 N24 Zn6A 119.3(14) . .
C68 N24 Zn6B 106.3(16) . .
C72 N24 Zn6B 134.1(15) . .
Zn6A N24 Zn6B 22.4(5) . .
C67 N23 C63 118.0(14) . .
C67 N23 Zn1 118.1(12) . 3_556
C63 N23 Zn1 123.9(12) . 3_556
C62 N22 C60 114.4(15) . .
C101 C100 Cl1 99(2) . .
C101 C100 H10A 111.9 . .
Cl1 C100 H10A 111.9 . .
C101 C100 H10B 111.9 . .
Cl1 C100 H10B 111.9 . .
H10A C100 H10B 109.6 . .
C100 C101 Cl2 117(3) . .
C100 C101 H10C 108.0 . .
Cl2 C101 H10C 108.0 . .
C100 C101 H10D 108.0 . .
Cl2 C101 H10D 108.0 . .
H10C C101 H10D 107.2 . .
C103 C102 Cl3 99(3) . .
C103 C102 H10E 112.0 . .
Cl3 C102 H10E 112.0 . .
C103 C102 H10F 112.0 . .
Cl3 C102 H10F 112.0 . .
H10E C102 H10F 109.6 . .
C102 C103 Cl4 122(4) . .
C102 C103 H10G 106.8 . .
Cl4 C103 H10G 106.8 . .
C102 C103 H10H 106.8 . .
Cl4 C103 H10H 106.8 . .
H10G C103 H10H 106.7 . .
N25 C73 C74 86(3) . .
N25 C73 C96 109(4) . .
C74 C73 C96 122(4) . .
N25 C73 C82 118(3) . .
C74 C73 C82 105(4) . .
C96 C73 C82 115(4) . .
C73 C74 C75 86(4) . .
C73 C74 H74A 114.3 . .
C75 C74 H74A 114.3 . .
C73 C74 H74B 114.3 . .
C75 C74 H74B 114.3 . .
H74A C74 H74B 111.5 . .
N25 C75 C89 133(4) . .
N25 C75 C74 89(3) . .
C89 C75 C74 137(4) . .
C81 C76 C77 122(4) . .
C81 C76 S1 119(3) . .
C77 C76 S1 119(3) . .
C78 C77 C76 122(4) . .
C78 C77 H77 118.9 . .
C76 C77 H77 118.9 . .
C77 C78 C79 118(4) . .
C77 C78 H78 121.2 . .
C79 C78 H78 121.2 . .
C99 C79 C78 123(5) . .
C99 C79 C80 112(6) . .
C78 C79 C80 124(4) . .
C81 C80 C79 116(4) . .
C81 C80 H80 122.2 . .
C79 C80 H80 122.2 . .
C76 C81 C80 118(4) . .
C76 C81 H81 121.1 . .
C80 C81 H81 121.1 . .
C87 C82 C83 123(3) . .
C87 C82 C73 120(4) . .
C83 C82 C73 117(3) . .
C84 C83 C82 122(3) . .
C84 C83 C88 128(4) . .
C82 C83 C88 111(3) . .
C83 C84 C85 117(4) . .
C83 C84 H84 121.5 . .
C85 C84 H84 121.5 . .
C84 C85 C86 125(4) . .
C84 C85 H85 117.4 . .
C86 C85 H85 117.4 . .
C87 C86 C85 115(4) . .
C87 C86 H86 122.4 . .
C85 C86 H86 122.4 . .
C82 C87 C86 117(4) . .
C82 C87 H87 121.3 . .
C86 C87 H87 121.3 . .
C83 C88 H88A 109.5 . .
C83 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C83 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C75 C89 C90 115(3) . .
C75 C89 H89 122.3 . .
C90 C89 H89 122.3 . .
O1 C90 O2 120(3) . .
O1 C90 C89 131(3) . .
O2 C90 C89 109(3) . .
O2 C93 C94 110(5) . .
O2 C93 H93A 109.7 . .
C94 C93 H93A 109.7 . .
O2 C93 H93B 109.7 . .
C94 C93 H93B 109.7 . .
H93A C93 H93B 108.2 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
O6 C96 O5 117(4) . .
O6 C96 C73 124(4) . .
O5 C96 C73 118(4) . .
O5 C97 C98 119(5) . .
O5 C97 H97A 107.7 . .
C98 C97 H97A 107.7 . .
O5 C97 H97B 107.7 . .
C98 C97 H97B 107.7 . .
H97A C97 H97B 107.1 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C79 C99 H99A 109.5 . .
C79 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C79 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C90 O2 C93 114(4) . .
C96 O5 C97 138(5) . .
O3 S1 O4 114(2) . .
O3 S1 N25 106.3(19) . .
O4 S1 N25 106(2) . .
O3 S1 C76 115(2) . .
O4 S1 C76 108(2) . .
N25 S1 C76 107(2) . .
C75 N25 C73 96(3) . .
C75 N25 S1 123(3) . .
C73 N25 S1 132(3) . .
C91A C90A C95A 103(2) . .
C91A C90A H90A 111.1 . .
C95A C90A H90A 111.1 . .
C91A C90A H90B 111.1 . .
C95A C90A H90B 111.1 . .
H90A C90A H90B 109.1 . .
C92A C91A C90A 111(2) . .
C92A C91A H91A 109.4 . .
C90A C91A H91A 109.4 . .
C92A C91A H91B 109.4 . .
C90A C91A H91B 109.4 . .
H91A C91A H91B 108.0 . .
C91A C92A C93A 111(2) . .
C91A C92A H92A 109.5 . .
C93A C92A H92A 109.5 . .
C91A C92A H92B 109.5 . .
C93A C92A H92B 109.5 . .
H92A C92A H92B 108.1 . .
C94A C93A C92A 105(2) . .
C94A C93A H93C 110.7 . .
C92A C93A H93C 110.7 . .
C94A C93A H93D 110.7 . .
C92A C93A H93D 110.7 . .
H93C C93A H93D 108.8 . .
C93A C94A C95A 115(3) . .
C93A C94A H94D 108.5 . .
C95A C94A H94D 108.5 . .
C93A C94A H94E 108.5 . .
C95A C94A H94E 108.5 . .
H94D C94A H94E 107.5 . .
C94A C95A C90A 99(2) . .
C94A C95A H95A 112.0 . .
C90A C95A H95A 112.0 . .
C94A C95A H95B 112.0 . .
C90A C95A H95B 112.0 . .
H95A C95A H95B 109.7 . .
C117 C116 Cl17 105(3) . .
C117 C116 H11A 110.8 . .
Cl17 C116 H11A 110.8 . .
C117 C116 H11B 110.8 . .
Cl17 C116 H11B 110.8 . .
H11A C116 H11B 108.9 . .
C116 C117 Cl18 123(4) . .
C116 C117 H11C 106.6 . .
Cl18 C117 H11C 106.6 . .
C116 C117 H11D 106.6 . .
Cl18 C117 H11D 106.6 . .
H11C C117 H11D 106.6 . .
C127 C126 Cl27 101(3) . .
C127 C126 H12D 111.6 . .
Cl27 C126 H12D 111.6 . .
C127 C126 H12E 111.6 . .
Cl27 C126 H12E 111.6 . .
H12D C126 H12E 109.4 . .
C126 C127 Cl28 124(4) . .
C126 C127 H12F 106.3 . .
Cl28 C127 H12F 106.3 . .
C126 C127 H12G 106.3 . .
Cl28 C127 H12G 106.3 . .
H12F C127 H12G 106.4 . .
C126 Cl27 I9B 74(7) . 3_444
C107 C106 Cl7 103(3) . .
C107 C106 H10I 111.2 . .
Cl7 C106 H10I 111.2 . .
C107 C106 H10J 111.2 . .
Cl7 C106 H10J 111.2 . .
H10I C106 H10J 109.1 . .
C106 C107 Cl8 124(4) . .
C106 C107 H10K 106.3 . .
Cl8 C107 H10K 106.3 . .
C106 C107 H10L 106.3 . .
Cl8 C107 H10L 106.3 . .
H10K C107 H10L 106.4 . .
C111 C110 Cl11 104(3) . .
C111 C110 H11E 110.9 . .
Cl11 C110 H11E 110.9 . .
C111 C110 H11F 110.9 . .
Cl11 C110 H11F 110.9 . .
H11E C110 H11F 108.9 . .
C110 C111 Cl12 129(4) . .
C110 C111 H11G 104.9 . .
Cl12 C111 H11G 104.9 . .
C110 C111 H11H 104.9 . .
Cl12 C111 H11H 104.9 . .
H11G C111 H11H 105.8 . .
C109 C108 Cl9 99(3) . .
C109 C108 H10M 111.9 . .
Cl9 C108 H10M 111.9 . .
C109 C108 H10N 111.9 . .
Cl9 C108 H10N 111.9 . .
H10M C108 H10N 109.6 . .
C108 C109 Cl10 123(4) . .
C108 C109 H10O 106.5 . .
Cl10 C109 H10O 106.5 . .
C108 C109 H10P 106.5 . .
Cl10 C109 H10P 106.5 . .
H10O C109 H10P 106.5 . .
C109 Cl10 Cl15 140(4) . 4_547
C105 C104 Cl5 100(3) . .
C105 C104 H10Q 111.7 . .
Cl5 C104 H10Q 111.7 . .
C105 C104 H10R 111.7 . .
Cl5 C104 H10R 111.7 . .
H10Q C104 H10R 109.5 . .
C104 C105 Cl6 122(4) . .
C104 C105 H10S 106.8 . .
Cl6 C105 H10S 106.8 . .
C104 C105 H10T 106.8 . .
Cl6 C105 H10T 106.8 . .
H10S C105 H10T 106.6 . .
C113 C112 Cl13 100(3) . .
C113 C112 H11I 111.8 . .
Cl13 C112 H11I 111.8 . .
C113 C112 H11J 111.8 . .
Cl13 C112 H11J 111.8 . .
H11I C112 H11J 109.5 . .
C112 C113 Cl14 124(4) . .
C112 C113 H11K 106.4 . .
Cl14 C113 H11K 106.4 . .
C112 C113 H11L 106.4 . .
Cl14 C113 H11L 106.4 . .
H11K C113 H11L 106.5 . .
C115 C114 Cl15 102(3) . .
C115 C114 H11M 111.4 . .
Cl15 C114 H11M 111.4 . .
C115 C114 H11N 111.4 . .
Cl15 C114 H11N 111.4 . .
H11M C114 H11N 109.3 . .
C114 C115 Cl16 126(4) . .
C114 C115 H11O 105.8 . .
Cl16 C115 H11O 105.8 . .
C114 C115 H11P 105.8 . .
Cl16 C115 H11P 105.8 . .
H11O C115 H11P 106.2 . .
C114 Cl15 Cl10 92(5) . 4_557
C119 C118 Cl19 101(3) . .
C119 C118 H11Q 111.6 . .
Cl19 C118 H11Q 111.6 . .
C119 C118 H11R 111.6 . .
Cl19 C118 H11R 111.6 . .
H11Q C118 H11R 109.4 . .
C118 C119 Cl20 127(4) . .
C118 C119 H11S 105.6 . .
Cl20 C119 H11S 105.6 . .
C118 C119 H11T 105.6 . .
Cl20 C119 H11T 105.6 . .
H11S C119 H11T 106.1 . .
C121 C120 Cl21 100(3) . .
C121 C120 H12H 111.7 . .
Cl21 C120 H12H 111.7 . .
C121 C120 H12I 111.7 . .
Cl21 C120 H12I 111.7 . .
H12H C120 H12I 109.5 . .
C120 C121 Cl22 126(4) . .
C120 C121 H12J 105.8 . .
Cl22 C121 H12J 105.8 . .
C120 C121 H12K 105.8 . .
Cl22 C121 H12K 105.8 . .
H12J C121 H12K 106.2 . .
C123 C122 Cl23 117(4) . .
C123 C122 H12L 108.1 . .
Cl23 C122 H12L 108.1 . .
C123 C122 H12M 108.1 . .
Cl23 C122 H12M 108.1 . .
H12L C122 H12M 107.3 . .
C122 C123 Cl24 115(4) . .
C122 C123 H12N 108.4 . .
Cl24 C123 H12N 108.4 . .
C122 C123 H12O 108.4 . .
Cl24 C123 H12O 108.4 . .
H12N C123 H12O 107.5 . .
N23 Zn1 N1 97.1(6) 3_444 .
N23 Zn1 I2A 111.0(5) 3_444 .
N1 Zn1 I2A 113.1(4) . .
N23 Zn1 I1 109.0(5) 3_444 .
N1 Zn1 I1 104.0(4) . .
I2A Zn1 I1 120.00(16) . .
N23 Zn1 I2B 103.8(5) 3_444 .
N1 Zn1 I2B 106.4(4) . .
I2A Zn1 I2B 11.45(18) . .
I1 Zn1 I2B 131.45(16) . .
Zn2B Zn2A N7 98(2) . .
Zn2B Zn2A N5 84(2) . .
N7 Zn2A N5 102.7(9) . .
Zn2B Zn2A I3B 124(3) . .
N7 Zn2A I3B 124.4(7) . .
N5 Zn2A I3B 115.4(6) . .
Zn2B Zn2A I3A 143(3) . .
N7 Zn2A I3A 112.9(7) . .
N5 Zn2A I3A 108.3(6) . .
I3B Zn2A I3A 18.8(2) . .
Zn2B Zn2A I4A 26.6(19) . .
N7 Zn2A I4A 103.9(6) . .
N5 Zn2A I4A 107.3(6) . .
I3B Zn2A I4A 101.6(4) . .
I3A Zn2A I4A 120.3(4) . .
Zn2B Zn2A I4B 13.9(18) . .
N7 Zn2A I4B 97.4(6) . .
N5 Zn2A I4B 97.4(6) . .
I3B Zn2A I4B 115.0(4) . .
I3A Zn2A I4B 133.7(4) . .
I4A Zn2A I4B 13.69(16) . .
Zn2A Zn2B I4A 146(2) . .
Zn2A Zn2B N5 80.8(19) . .
I4A Zn2B N5 128.0(9) . .
Zn2A Zn2B N7 67(2) . .
I4A Zn2B N7 117.5(8) . .
N5 Zn2B N7 97.4(10) . .
Zn2A Zn2B I3B 45(2) . .
I4A Zn2B I3B 105.5(6) . .
N5 Zn2B I3B 101.6(7) . .
N7 Zn2B I3B 103.8(7) . .
Zn2A Zn2B I4B 163(2) . .
I4A Zn2B I4B 17.9(2) . .
N5 Zn2B I4B 115.7(8) . .
N7 Zn2B I4B 111.6(7) . .
I3B Zn2B I4B 123.1(6) . .
Zn2A Zn2B I3A 31(2) . .
I4A Zn2B I3A 119.9(6) . .
N5 Zn2B I3A 93.1(6) . .
N7 Zn2B I3A 93.3(7) . .
I3B Zn2B I3A 14.71(17) . .
I4B Zn2B I3A 137.7(6) . .
Zn3B Zn3A N11 96.7(10) . 3_545
Zn3B Zn3A N6 79.8(9) . .
N11 Zn3A N6 102.0(7) 3_545 .
Zn3B Zn3A I6B 112.8(7) . .
N11 Zn3A I6B 132.5(8) 3_545 .
N6 Zn3A I6B 118.6(5) . .
Zn3B Zn3A I6C 90.1(9) . .
N11 Zn3A I6C 141.2(7) 3_545 .
N6 Zn3A I6C 116.8(6) . .
I6B Zn3A I6C 22.7(5) . .
Zn3B Zn3A I5A 19.2(5) . .
N11 Zn3A I5A 101.2(8) 3_545 .
N6 Zn3A I5A 97.1(8) . .
I6B Zn3A I5A 97.1(4) . .
I6C Zn3A I5A 74.9(7) . .
Zn3B Zn3A I6A 140.6(7) . .
N11 Zn3A I6A 114.5(8) 3_545 .
N6 Zn3A I6A 114.0(6) . .
I6B Zn3A I6A 27.8(2) . .
I6C Zn3A I6A 50.5(6) . .
I5A Zn3A I6A 124.5(3) . .
Zn3A Zn3B I5A 150.6(8) . .
Zn3A Zn3B N6 75.0(9) . .
I5A Zn3B N6 130.7(8) . .
Zn3A Zn3B N11 59.4(8) . 3_545
I5A Zn3B N11 123.4(7) . 3_545
N6 Zn3B N11 91.6(8) . 3_545
Zn3A Zn3B I6C 67.1(8) . .
I5A Zn3B I6C 88.7(6) . .
N6 Zn3B I6C 107.9(6) . .
N11 Zn3B I6C 115.1(8) 3_545 .
Zn3A Zn3B I5B 167.5(7) . .
I5A Zn3B I5B 21.3(3) . .
N6 Zn3B I5B 117.0(8) . .
N11 Zn3B I5B 114.7(6) 3_545 .
I6C Zn3B I5B 109.6(6) . .
Zn3A Zn3B I6B 48.3(6) . .
I5A Zn3B I6B 106.7(4) . .
N6 Zn3B I6B 98.9(6) . .
N11 Zn3B I6B 99.7(7) 3_545 .
I6C Zn3B I6B 18.8(5) . .
I5B Zn3B I6B 127.9(4) . .
N13 Zn4 N12 97.6(5) . .
N13 Zn4 I8B 112.5(6) . .
N12 Zn4 I8B 113.2(7) . .
N13 Zn4 I7 103.6(6) . .
N12 Zn4 I7 109.2(5) . .
I8B Zn4 I7 118.3(5) . .
N13 Zn4 I8A 110.0(5) . .
N12 Zn4 I8A 104.6(5) . .
I8B Zn4 I8A 10.0(6) . .
I7 Zn4 I8A 127.78(14) . .
Zn5B Zn5A N19 107.8(11) . .
Zn5B Zn5A N17 89.0(11) . .
N19 Zn5A N17 101.8(7) . .
Zn5B Zn5A I10C 81.4(17) . .
N19 Zn5A I10C 140.5(10) . .
N17 Zn5A I10C 117.0(9) . .
Zn5B Zn5A I10B 109.8(13) . .
N19 Zn5A I10B 128.4(9) . .
N17 Zn5A I10B 112.7(5) . .
I10C Zn5A I10B 28.6(12) . .
Zn5B Zn5A I9C 24.7(10) . .
N19 Zn5A I9C 117.2(5) . .
N17 Zn5A I9C 108.1(8) . .
I10C Zn5A I9C 59.0(13) . .
I10B Zn5A I9C 87.6(9) . .
Zn5B Zn5A I10A 138.9(10) . .
N19 Zn5A I10A 106.1(6) . .
N17 Zn5A I10A 106.1(5) . .
I10C Zn5A I10A 57.6(13) . .
I10B Zn5A I10A 29.1(8) . .
I9C Zn5A I10A 116.1(4) . .
Zn5B Zn5A I9A 17.7(9) . .
N19 Zn5A I9A 107.5(5) . .
N17 Zn5A I9A 106.2(7) . .
I10C Zn5A I9A 70.1(13) . .
I10B Zn5A I9A 98.5(8) . .
I9C Zn5A I9A 11.3(3) . .
I10A Zn5A I9A 126.58(18) . .
Zn5A Zn5B I9C 141.8(16) . .
Zn5A Zn5B I9A 152.7(15) . .
I9C Zn5B I9A 17.2(6) . .
Zn5A Zn5B I10C 73.6(18) . .
I9C Zn5B I10C 71.2(15) . .
I9A Zn5B I10C 87.7(15) . .
Zn5A Zn5B N17 66.2(10) . .
I9C Zn5B N17 139.2(13) . .
I9A Zn5B N17 139.9(13) . .
I10C Zn5B N17 106.9(12) . .
Zn5A Zn5B N19 51.3(10) . .
I9C Zn5B N19 135.2(9) . .
I9A Zn5B N19 124.6(8) . .
I10C Zn5B N19 113.6(17) . .
N17 Zn5B N19 84.1(9) . .
Zn5A Zn5B I10B 50.7(11) . .
I9C Zn5B I10B 94.2(11) . .
I9A Zn5B I10B 110.2(9) . .
I10C Zn5B I10B 23.2(13) . .
N17 Zn5B I10B 91.8(9) . .
N19 Zn5B I10B 95.3(11) . .
Zn5A Zn5B I9B 167.7(13) . .
I9C Zn5B I9B 39.4(8) . .
I9A Zn5B I9B 24.1(5) . .
I10C Zn5B I9B 110.5(16) . .
N17 Zn5B I9B 121.4(10) . .
N19 Zn5B I9B 117.8(7) . .
I10B Zn5B I9B 133.6(9) . .
Zn6B Zn6A I11C 117.7(19) . .
Zn6B Zn6A I11B 151.3(15) . .
I11C Zn6A I11B 33.8(14) . .
Zn6B Zn6A N18 79.5(12) . 3
I11C Zn6A N18 128.8(11) . 3
I11B Zn6A N18 114.9(6) . 3
Zn6B Zn6A N24 80.0(15) . .
I11C Zn6A N24 129.3(11) . .
I11B Zn6A N24 118.8(8) . .
N18 Zn6A N24 99.9(9) 3 .
Zn6B Zn6A I12A 43.7(13) . .
I11C Zn6A I12A 74.2(13) . .
I11B Zn6A I12A 108.0(5) . .
N18 Zn6A I12A 110.3(6) 3 .
N24 Zn6A I12A 104.2(5) . .
Zn6B Zn6A I11A 164.9(14) . .
I11C Zn6A I11A 47.4(13) . .
I11B Zn6A I11A 13.7(4) . .
N18 Zn6A I11A 107.9(5) 3 .
N24 Zn6A I11A 110.7(6) . .
I12A Zn6A I11A 121.61(19) . .
Zn6B Zn6A I12B 30.8(13) . .
I11C Zn6A I12B 87.0(14) . .
I11B Zn6A I12B 120.8(5) . .
N18 Zn6A I12B 101.4(6) 3 .
N24 Zn6A I12B 97.3(6) . .
I12A Zn6A I12B 12.91(18) . .
I11A Zn6A I12B 134.5(3) . .
Zn6A Zn6B I12A 120.2(16) . .
Zn6A Zn6B N18 78.0(12) . 3
I12A Zn6B N18 134.5(12) . 3
Zn6A Zn6B N24 77.6(16) . .
I12A Zn6B N24 124.6(9) . .
N18 Zn6B N24 99.0(12) 3 .
Zn6A Zn6B I12B 138.2(17) . .
I12A Zn6B I12B 17.9(3) . .
N18 Zn6B I12B 127.9(11) 3 .
N24 Zn6B I12B 121.1(10) . .
Zn6A Zn6B I11C 43.2(15) . .
I12A Zn6B I11C 77.2(12) . .
N18 Zn6B I11C 105.4(12) 3 .
N24 Zn6B I11C 105.5(14) . .
I12B Zn6B I11C 95.1(13) . .
Zn6A Zn6B I12C 155.8(17) . .
I12A Zn6B I12C 35.6(6) . .
N18 Zn6B I12C 118.6(10) 3 .
N24 Zn6B I12C 114.1(10) . .
I12B Zn6B I12C 17.7(5) . .
I11C Zn6B I12C 112.7(14) . .
Zn6A Zn6B I11B 20.7(11) . .
I12A Zn6B I11B 99.9(7) . .
N18 Zn6B I11B 89.7(8) 3 .
N24 Zn6B I11B 92.3(10) . .
I12B Zn6B I11B 117.8(8) . .
I11C Zn6B I11B 22.7(11) . .
I12C Zn6B I11B 135.4(9) . .
I2B I2A Zn1 101.8(18) . .
I2A I2B Zn1 66.8(18) . .
I3B I3A Zn2A 56.3(6) . .
I3B I3A Zn2B 49.9(6) . .
Zn2A I3A Zn2B 6.6(4) . .
I3A I3B Zn2A 104.9(6) . .
I3A I3B Zn2B 115.4(7) . .
Zn2A I3B Zn2B 10.6(5) . .
I4B I4A Zn2B 117.0(7) . .
I4B I4A Zn2A 123.8(6) . .
Zn2B I4A Zn2A 7.1(5) . .
I4A I4B Zn2B 45.1(5) . .
I4A I4B Zn2A 42.5(4) . .
Zn2B I4B Zn2A 3.0(4) . .
I5B I5A Zn3B 125.7(5) . .
I5B I5A Zn3A 135.1(4) . .
Zn3B I5A Zn3A 10.2(3) . .
I5A I5B Zn3B 33.0(3) . .
I6B I6A I6C 0.4(6) . .
I6B I6A Zn3A 54.8(3) . .
I6C I6A Zn3A 55.1(5) . .
I6C I6B I6A 179.0(14) . .
I6C I6B Zn3A 83.2(12) . .
I6A I6B Zn3A 97.4(4) . .
I6C I6B Zn3B 64.3(12) . .
I6A I6B Zn3B 116.3(4) . .
Zn3A I6B Zn3B 18.9(2) . .
I6B I6C I6A 0.6(8) . .
I6B I6C Zn3A 74.1(11) . .
I6A I6C Zn3A 74.4(7) . .
I6B I6C Zn3B 96.9(12) . .
I6A I6C Zn3B 97.2(7) . .
Zn3A I6C Zn3B 22.8(3) . .
I8B I8A Zn4 44.1(19) . .
I8A I8B Zn4 126(2) . .
I9C I9A I9B 138(3) . .
I9C I9A Zn5B 80(3) . .
I9B I9A Zn5B 128.9(8) . .
I9C I9A Zn5A 75(3) . .
I9B I9A Zn5A 137.2(6) . .
Zn5B I9A Zn5A 9.6(6) . .
I9A I9B I9C 10.0(5) . .
I9A I9B Cl27 136.1(16) . 3_556
I9C I9B Cl27 139.7(16) . 3_556
I9A I9B Zn5B 27.0(5) . .
I9C I9B Zn5B 33.5(6) . .
Cl27 I9B Zn5B 143.1(17) 3_556 .
I9A I9C Zn5B 83(2) . .
I9A I9C I9B 32(2) . .
Zn5B I9C I9B 107.1(11) . .
I9A I9C Zn5A 94(2) . .
Zn5B I9C Zn5A 13.5(7) . .
I9B I9C Zn5A 119.7(8) . .
I10B I10A I10C 7.4(10) . .
I10B I10A Zn5A 58.8(7) . .
I10C I10A Zn5A 52.3(7) . .
I10C I10B I10A 164(2) . .
I10C I10B Zn5A 73.7(18) . .
I10A I10B Zn5A 92.1(11) . .
I10C I10B Zn5B 54.3(18) . .
I10A I10B Zn5B 111.6(11) . .
Zn5A I10B Zn5B 19.5(5) . .
I10B I10C Zn5A 78(2) . .
I10B I10C Zn5B 102(3) . .
Zn5A I10C Zn5B 25.0(7) . .
I10B I10C I10A 8.6(14) . .
Zn5A I10C I10A 70.1(14) . .
Zn5B I10C I10A 95.1(18) . .
I10B I10C C111 124(3) . 3_455
Zn5A I10C C111 133(2) . 3_455
Zn5B I10C C111 114(3) . 3_455
I10A I10C C111 131.6(19) . 3_455
I11B I11A I11C 2.8(11) . .
I11B I11A Zn6A 40.0(10) . .
I11C I11A Zn6A 41.3(9) . .
I11A I11B I11C 175.4(18) . .
I11A I11B Zn6A 126.3(14) . .
I11C I11B Zn6A 55.8(15) . .
I11A I11B Zn6B 134.3(13) . .
I11C I11B Zn6B 47.8(15) . .
Zn6A I11B Zn6B 8.0(4) . .
I11B I11C Zn6A 90(2) . .
I11B I11C I11A 1.8(7) . .
Zn6A I11C I11A 91.3(17) . .
I11B I11C Zn6B 110(2) . .
Zn6A I11C Zn6B 19.1(7) . .
I11A I11C Zn6B 110.4(17) . .
I12B I12A I12C 4.8(10) . .
I12B I12A Zn6B 93.2(12) . .
I12C I12A Zn6B 97.8(9) . .
I12B I12A Zn6A 109.3(10) . .
I12C I12A Zn6A 113.9(7) . .
Zn6B I12A Zn6A 16.1(5) . .
I12A I12B I12C 171.9(17) . .
I12A I12B Zn6B 68.9(11) . .
I12C I12B Zn6B 118.9(14) . .
I12A I12B Zn6A 57.8(10) . .
I12C I12B Zn6A 130.0(13) . .
Zn6B I12B Zn6A 11.1(5) . .
I12B I12C I12A 3.3(7) . .
I12B I12C Zn6B 43.4(11) . .
I12A I12C Zn6B 46.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 N1 1.3900 .
C1 H1 0.9300 .
C2 C3 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C3 C6 1.492(15) .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 N1 1.3900 .
C5 H5 0.9300 .
N1 Zn1 2.070(7) .
C6 N4 1.335(16) .
C6 N2 1.336(17) .
C7 N3 1.318(16) .
C7 N2 1.365(16) .
C7 C11 1.457(19) .
C8 N4 1.298(16) .
C8 N3 1.355(17) .
C8 C16 1.528(18) .
C9 N5 1.335(18) .
C9 C10 1.397(17) .
C9 H9 0.9300 .
C10 C11 1.382(16) .
C10 H10 0.9300 .
C11 C12 1.370(17) .
C12 C13 1.381(17) .
C12 H12 0.9300 .
C13 N5 1.329(18) .
C13 H13 0.9300 .
C14 N6 1.357(17) .
C14 C15 1.379(16) .
C14 H14 0.9300 .
C15 C16 1.370(17) .
C15 H15 0.9300 .
C16 C17 1.382(17) .
C17 C18 1.389(16) .
C17 H17 0.9300 .
C18 N6 1.319(18) .
C18 H18 0.9300 .
C19 N7 1.349(19) .
C19 C20 1.377(19) .
C19 H19 0.9300 .
C20 C21 1.395(18) .
C20 H20 0.9300 .
C21 C22 1.370(19) .
C21 C24 1.45(3) .
C22 C23 1.392(19) .
C22 H22 0.9300 .
C23 N7 1.346(18) .
C23 H23 0.9300 .
C24 N8 1.337(19) .
C24 N10 1.347(17) .
C25 N9 1.309(17) .
C25 N8 1.355(19) .
C25 C29 1.44(2) .
C26 N10 1.316(19) .
C26 N9 1.350(18) .
C26 C34 1.48(2) .
C27 N11 1.337(18) .
C27 C28 1.383(18) .
C27 H27 0.9300 .
C28 C29 1.367(19) .
C28 H28 0.9300 .
C29 C30 1.371(17) .
C30 C31 1.389(19) .
C30 H30 0.9300 .
C31 N11 1.32(2) .
C31 H31 0.9300 .
C32 N12 1.341(18) .
C32 C33 1.374(17) .
C32 H32 0.9300 .
C33 C34 1.397(18) .
C33 H33 0.9300 .
C34 C35 1.358(18) .
C35 C36 1.392(16) .
C35 H35 0.9300 .
C36 N12 1.364(17) .
C36 H36 0.9300 .
C37 N13 1.335(15) .
C37 C38 1.351(15) .
C37 H37 0.9300 .
C38 C39 1.390(16) .
C38 H38 0.9300 .
C39 C40 1.361(15) .
C39 C42 1.453(17) .
C40 C41 1.387(15) .
C40 H40 0.9300 .
C41 N13 1.332(16) .
C41 H41 0.9300 .
C42 N14 1.328(16) .
C42 N16 1.348(17) .
C43 N15 1.315(17) .
C43 N14 1.358(16) .
C43 C47 1.46(2) .
C44 N16 1.317(16) .
C44 N15 1.359(18) .
C44 C52 1.52(2) .
C45 N17 1.353(17) .
C45 C46 1.368(16) .
C45 H45 0.9300 .
C46 C47 1.382(16) .
C46 H46 0.9300 .
C47 C48 1.382(18) .
C48 C49 1.374(17) .
C48 H48 0.9300 .
C49 N17 1.323(16) .
C49 H49 0.9300 .
C50 N18 1.335(17) .
C50 C51 1.372(17) .
C50 H50 0.9300 .
C51 C52 1.379(17) .
C51 H51 0.9300 .
C52 C53 1.367(16) .
C53 C54 1.396(17) .
C53 H53 0.9300 .
C54 N18 1.341(18) .
C54 H54 0.9300 .
C55 N19 1.343(18) .
C55 C56 1.379(19) .
C55 H55 0.9300 .
C56 C57 1.396(17) .
C56 H56 0.9300 .
C57 C58 1.376(18) .
C57 C60 1.45(2) .
C58 C59 1.396(17) .
C58 H58 0.9300 .
C59 N19 1.343(16) .
C59 H59 0.9300 .
C60 N22 1.34(2) .
C60 N20 1.368(17) .
C61 N21 1.320(19) .
C61 N20 1.348(18) .
C61 C65 1.50(2) .
C62 N22 1.307(19) .
C62 N21 1.359(18) .
C62 C70 1.48(3) .
C63 N23 1.343(18) .
C63 C64 1.402(16) .
C63 H63 0.9300 .
C64 C65 1.367(18) .
C64 H64 0.9300 .
C65 C66 1.369(19) .
C66 C67 1.389(18) .
C66 H66 0.9300 .
C67 N23 1.319(19) .
C67 H67 0.9300 .
C68 N24 1.335(19) .
C68 C69 1.368(19) .
C68 H68 0.9300 .
C69 C70 1.397(19) .
C69 H69 0.9300 .
C70 C71 1.375(18) .
C71 C72 1.374(19) .
C71 H71 0.9300 .
C72 N24 1.337(19) .
C72 H72 0.9300 .
N5 Zn2A 2.110(18) .
N5 Zn2B 2.12(2) .
N6 Zn3A 2.068(16) .
N6 Zn3B 2.107(16) .
N7 Zn2A 2.02(2) .
N7 Zn2B 2.17(2) .
N11 Zn3A 1.942(16) 3_455
N11 Zn3B 2.24(2) 3_455
N13 Zn4 2.050(12) .
N12 Zn4 2.074(13) .
N17 Zn5A 2.052(13) .
N17 Zn5B 2.24(2) .
N19 Zn5A 2.046(15) .
N19 Zn5B 2.50(3) .
N18 Zn6A 2.056(15) 3_445
N18 Zn6B 2.07(2) 3_445
N24 Zn6A 2.065(18) .
N24 Zn6B 2.08(3) .
N23 Zn1 2.060(13) 3_556
C100 C101 1.53(3) .
C100 Cl1 1.82(3) .
C100 H10A 0.9700 .
C100 H10B 0.9700 .
C101 Cl2 1.85(3) .
C101 H10C 0.9700 .
C101 H10D 0.9700 .
C102 C103 1.52(3) .
C102 Cl3 1.84(3) .
C102 H10E 0.9700 .
C102 H10F 0.9700 .
C103 Cl4 1.84(3) .
C103 H10G 0.9700 .
C103 H10H 0.9700 .
C73 N25 1.43(6) .
C73 C74 1.51(5) .
C73 C96 1.52(3) .
C73 C82 1.53(3) .
C74 C75 1.51(5) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 N25 1.34(5) .
C75 C89 1.37(6) .
C76 C81 1.40(6) .
C76 C77 1.49(5) .
C76 S1 1.79(5) .
C77 C78 1.31(5) .
C77 H77 0.9300 .
C78 C79 1.41(7) .
C78 H78 0.9300 .
C79 C99 1.21(9) .
C79 C80 1.49(6) .
C80 C81 1.45(6) .
C80 H80 0.9300 .
C81 H81 0.9300 .
C82 C87 1.40(6) .
C82 C83 1.48(5) .
C83 C84 1.31(5) .
C83 C88 1.53(3) .
C84 C85 1.42(7) .
C84 H84 0.9300 .
C85 C86 1.49(6) .
C85 H85 0.9300 .
C86 C87 1.45(6) .
C86 H86 0.9300 .
C87 H87 0.9300 .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C89 C90 1.51(5) .
C89 H89 0.9300 .
C90 O1 1.10(4) .
C90 O2 1.40(3) .
C93 O2 1.44(3) .
C93 C94 1.55(3) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C96 O6 1.09(4) .
C96 O5 1.40(3) .
C97 O5 1.46(3) .
C97 C98 1.55(3) .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
C99 H99A 0.9600 .
C99 H99B 0.9600 .
C99 H99C 0.9600 .
O3 S1 1.39(3) .
O4 S1 1.42(4) .
S1 N25 1.77(4) .
C90A C91A 1.57(2) .
C90A C95A 1.59(2) .
C90A H90A 0.9700 .
C90A H90B 0.9700 .
C91A C92A 1.50(3) .
C91A H91A 0.9700 .
C91A H91B 0.9700 .
C92A C93A 1.58(2) .
C92A H92A 0.9700 .
C92A H92B 0.9700 .
C93A C94A 1.50(3) .
C93A H93C 0.9700 .
C93A H93D 0.9700 .
C94A C95A 1.55(3) .
C94A H94D 0.9700 .
C94A H94E 0.9700 .
C95A H95A 0.9700 .
C95A H95B 0.9700 .
C116 C117 1.52(3) .
C116 Cl17 1.85(3) .
C116 H11A 0.9700 .
C116 H11B 0.9700 .
C117 Cl18 1.85(3) .
C117 H11C 0.9700 .
C117 H11D 0.9700 .
C126 C127 1.52(3) .
C126 Cl27 1.84(3) .
C126 H12D 0.9700 .
C126 H12E 0.9700 .
C127 Cl28 1.84(3) .
C127 H12F 0.9700 .
C127 H12G 0.9700 .
Cl27 I9B 2.77(8) 3_444
C106 C107 1.52(3) .
C106 Cl7 1.85(3) .
C106 H10I 0.9700 .
C106 H10J 0.9700 .
C107 Cl8 1.85(3) .
C107 H10K 0.9700 .
C107 H10L 0.9700 .
C110 C111 1.51(3) .
C110 Cl11 1.84(3) .
C110 H11E 0.9700 .
C110 H11F 0.9700 .
C111 Cl12 1.85(3) .
C111 H11G 0.9700 .
C111 H11H 0.9700 .
C108 C109 1.52(3) .
C108 Cl9 1.86(3) .
C108 H10M 0.9700 .
C108 H10N 0.9700 .
C109 Cl10 1.85(3) .
C109 H10O 0.9700 .
C109 H10P 0.9700 .
Cl10 Cl15 2.10(8) 4_547
C104 C105 1.52(3) .
C104 Cl5 1.86(3) .
C104 H10Q 0.9700 .
C104 H10R 0.9700 .
C105 Cl6 1.85(3) .
C105 H10S 0.9700 .
C105 H10T 0.9700 .
C112 C113 1.52(3) .
C112 Cl13 1.84(3) .
C112 H11I 0.9700 .
C112 H11J 0.9700 .
C113 Cl14 1.84(3) .
C113 H11K 0.9700 .
C113 H11L 0.9700 .
C114 C115 1.51(3) .
C114 Cl15 1.86(3) .
C114 H11M 0.9700 .
C114 H11N 0.9700 .
C115 Cl16 1.84(3) .
C115 H11O 0.9700 .
C115 H11P 0.9700 .
Cl15 Cl10 2.10(8) 4_557
C118 C119 1.52(3) .
C118 Cl19 1.85(3) .
C118 H11Q 0.9700 .
C118 H11R 0.9700 .
C119 Cl20 1.84(3) .
C119 H11S 0.9700 .
C119 H11T 0.9700 .
C120 C121 1.51(3) .
C120 Cl21 1.85(3) .
C120 H12H 0.9700 .
C120 H12I 0.9700 .
C121 Cl22 1.84(3) .
C121 H12J 0.9700 .
C121 H12K 0.9700 .
C122 C123 1.53(3) .
C122 Cl23 1.79(3) .
C122 H12L 0.9700 .
C122 H12M 0.9700 .
C123 Cl24 1.78(3) .
C123 H12N 0.9700 .
C123 H12O 0.9700 .
Zn1 N23 2.060(13) 3_444
Zn1 I2A 2.454(10) .
Zn1 I1 2.527(4) .
Zn1 I2B 2.614(10) .
Zn2A Zn2B 0.566(11) .
Zn2A I3B 2.174(11) .
Zn2A I3A 2.525(7) .
Zn2A I4A 2.554(9) .
Zn2A I4B 3.140(10) .
Zn2B I4A 2.063(13) .
Zn2B I3B 2.536(16) .
Zn2B I4B 2.594(13) .
Zn2B I3A 2.995(13) .
Zn3A Zn3B 0.911(8) .
Zn3A N11 1.942(16) 3_545
Zn3A I6B 2.096(7) .
Zn3A I6C 2.165(16) .
Zn3A I5A 2.522(9) .
Zn3A I6A 2.543(8) .
Zn3B I5A 1.689(10) .
Zn3B N11 2.24(2) 3_545
Zn3B I6C 2.350(17) .
Zn3B I5B 2.520(11) .
Zn3B I6B 2.589(10) .
Zn4 I8B 2.217(18) .
Zn4 I7 2.538(4) .
Zn4 I8A 2.582(5) .
Zn5A Zn5B 0.94(2) .
Zn5A I10C 2.13(3) .
Zn5A I10B 2.167(14) .
Zn5A I9C 2.490(18) .
Zn5A I10A 2.532(5) .
Zn5A I9A 2.571(8) .
Zn5B I9C 1.68(3) .
Zn5B I9A 1.70(2) .
Zn5B I10C 2.19(3) .
Zn5B I10B 2.64(3) .
Zn5B I9B 2.92(3) .
Zn6A Zn6B 0.806(19) .
Zn6A I11C 1.68(3) .
Zn6A I11B 2.036(13) .
Zn6A N18 2.056(15) 3
Zn6A I12A 2.511(6) .
Zn6A I11A 2.550(5) .
Zn6A I12B 2.801(11) .
Zn6B I12A 2.007(19) .
Zn6B N18 2.07(2) 3
Zn6B I12B 2.15(2) .
Zn6B I11C 2.18(3) .
Zn6B I12C 2.74(3) .
Zn6B I11B 2.77(2) .
I2A I2B 0.530(10) .
I3A I3B 0.842(7) .
I4A I4B 0.894(8) .
I5A I5B 1.128(7) .
I6A I6B 1.196(8) .
I6A I6C 2.04(2) .
I6B I6C 0.841(19) .
I8A I8B 0.56(2) .
I9A I9C 0.505(15) .
I9A I9B 1.53(2) .
I9B I9C 1.94(3) .
I9B Cl27 2.77(8) 3_556
I10A I10B 1.23(3) .
I10A I10C 2.27(5) .
I10B I10C 1.06(5) .
I10C C111 2.34(12) 3_455
I11A I11B 0.748(14) .
I11A I11C 1.88(4) .
I11B I11C 1.13(4) .
I12A I12B 0.663(9) .
I12A I12C 1.61(3) .
I12B I12C 0.95(3) .
