#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180277 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/63/7116316.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_7116316
loop_
_publ_author_name
'Sk Asif Ikbal'
'Sanfaori Brahma'
'Sankar Prasad Rath'
_publ_section_title
;
 Step-wise induction, amplification and inversion of molecular chirality
 through the coordination of chiral diamines with Zn(II) bisporphyrin
;
_journal_name_full               Chem.Commun.
_journal_page_first              895
_journal_paper_doi               10.1039/C4cc07955H
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration S
_chemical_formula_sum            'C368 H502 Cl8 N48 O3 Zn8'
_chemical_formula_weight         6452.71
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_Hall           'P 2y'
_space_group_name_H-M_alt        'P 1 2 1'
_symmetry_space_group_name_Hall  'P 2y'
_symmetry_space_group_name_H-M   'P 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 102.292(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   24.8760(15)
_cell_length_b                   13.2663(7)
_cell_length_c                   26.3877(15)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     8508.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.1586
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46713
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.580
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             3446
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 4864 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1955
_refine_ls_number_reflns         28953
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0670P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1718
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    0.835
_reflns_Friedel_fraction_max     0.825
_reflns_number_gt                16815
_reflns_number_total             28953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc07955h2.cif
_cod_data_source_block           13mayd
_cod_database_code               7116316
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.899
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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 0.83447(5) 0.27903(8) 0.45838(4) 0.0295(3) Uani 1 1 d . . . . .
Zn2 Zn 0.59478(5) 0.34047(8) 0.47653(4) 0.0246(3) Uani 1 1 d . . . . .
N1 N 0.8574(3) 0.3639(6) 0.5261(3) 0.029(2) Uani 1 1 d . . . . .
N1S N 0.7475(3) 0.2908(7) 0.4560(3) 0.037(2) Uani 1 1 d . . . . .
H1SA H 0.7431 0.2722 0.4881 0.045 Uiso 1 1 calc R U . . .
H1SC H 0.7396 0.3578 0.4531 0.045 Uiso 1 1 calc R U . . .
N2S N 0.7159(4) 0.0796(8) 0.4701(4) 0.061(3) Uani 1 1 d . . . . .
H2SA H 0.6938 0.0302 0.4745 0.073 Uiso 1 1 calc R U . . .
H2SB H 0.7411 0.1013 0.4965 0.073 Uiso 1 1 calc R U . . .
N3S N 0.5510(3) 0.3965(6) 0.5334(3) 0.032(2) Uani 1 1 d . . . . .
H3SA H 0.5280 0.3460 0.5387 0.039 Uiso 1 1 calc R U . . .
H3SD H 0.5765 0.4031 0.5636 0.039 Uiso 1 1 calc R U . . .
C1S C 0.7027(4) 0.2399(8) 0.4188(4) 0.036(3) Uani 1 1 d . . . . .
H1SB H 0.6677 0.2535 0.4305 0.044 Uiso 1 1 calc R U . . .
C2S C 0.7109(4) 0.1251(9) 0.4198(4) 0.038(3) Uani 1 1 d . . . . .
H2SC H 0.7460 0.1115 0.4082 0.045 Uiso 1 1 calc R U . . .
C3S C 0.6645(4) 0.0754(10) 0.3801(4) 0.045(3) Uani 1 1 d . . . . .
H3SB H 0.6718 0.0022 0.3787 0.054 Uiso 1 1 calc R U . . .
H3SC H 0.6293 0.0842 0.3915 0.054 Uiso 1 1 calc R U . . .
C4S C 0.6593(5) 0.1205(11) 0.3264(4) 0.059(4) Uani 1 1 d . . . . .
H4SA H 0.6935 0.1071 0.3140 0.070 Uiso 1 1 calc R U . . .
H4SB H 0.6285 0.0875 0.3022 0.070 Uiso 1 1 calc R U . . .
C5S C 0.6494(5) 0.2313(11) 0.3263(4) 0.061(4) Uani 1 1 d . . . . .
H5SA H 0.6138 0.2447 0.3363 0.073 Uiso 1 1 calc R U . . .
H5SB H 0.6471 0.2583 0.2909 0.073 Uiso 1 1 calc R U . . .
C6S C 0.6966(5) 0.2860(9) 0.3650(4) 0.045(3) Uani 1 1 d . . . . .
H6SA H 0.7315 0.2791 0.3531 0.055 Uiso 1 1 calc R U . . .
H6SB H 0.6880 0.3588 0.3664 0.055 Uiso 1 1 calc R U . . .
C7S C 0.5171(4) 0.4921(8) 0.5277(4) 0.035(3) Uani 1 1 d . . . . .
H7SA H 0.4946 0.4903 0.5543 0.042 Uiso 1 1 d . U . . .
C8S C 0.5540(5) 0.5812(9) 0.5371(5) 0.060(4) Uani 1 1 d . . . . .
H8SA H 0.5804 0.5801 0.5139 0.072 Uiso 1 1 calc R U . . .
H8SB H 0.5749 0.5821 0.5735 0.072 Uiso 1 1 calc R U . . .
C9S C 0.5149(7) 0.6767(10) 0.5255(6) 0.091(7) Uani 1 1 d . . . . .
H9SA H 0.5365 0.7389 0.5319 0.109 Uiso 1 1 d . U . . .
H9SB H 0.4896 0.6785 0.5485 0.109 Uiso 1 1 d . U . . .
N2 N 0.8435(4) 0.4054(6) 0.4135(3) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.8431(3) 0.1963(6) 0.3942(3) 0.028(2) Uani 1 1 d . . . . .
N4 N 0.8560(3) 0.1539(7) 0.5063(3) 0.0257(19) Uani 1 1 d . . . . .
N5 N 0.7783(3) 0.2276(6) 0.6457(3) 0.029(2) Uani 1 1 d . . . . .
H5A H 0.7719 0.2523 0.6141 0.035 Uiso 1 1 calc R U . . .
N51 N 0.6669(3) 0.3877(6) 0.5272(3) 0.0212(18) Uani 1 1 d . . . . .
N52 N 0.6043(3) 0.4516(6) 0.4253(3) 0.027(2) Uani 1 1 d . . . . .
N53 N 0.5394(3) 0.2731(6) 0.4156(3) 0.0243(18) Uani 1 1 d . . . . .
N54 N 0.6053(3) 0.2035(6) 0.5138(3) 0.0245(19) Uani 1 1 d . . . . .
C1 C 0.8655(4) 0.3346(8) 0.5771(3) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.8731(4) 0.4240(8) 0.6122(4) 0.029(3) Uani 1 1 d . . . . .
C3 C 0.8713(4) 0.5039(8) 0.5795(4) 0.031(3) Uani 1 1 d . . . . .
C4 C 0.8618(4) 0.4671(8) 0.5257(4) 0.030(3) Uani 1 1 d . . . . .
C5 C 0.8585(4) 0.5281(8) 0.4830(4) 0.031(3) Uani 1 1 d . . . . .
H5B H 0.8626 0.5981 0.4904 0.038 Uiso 1 1 calc R U . . .
C6 C 0.8502(4) 0.5034(8) 0.4314(4) 0.033(3) Uani 1 1 d . . . . .
C7 C 0.8494(4) 0.5715(8) 0.3894(4) 0.029(2) Uani 1 1 d . . . . .
C8 C 0.8423(5) 0.5171(9) 0.3454(4) 0.044(3) Uani 1 1 d . . . . .
C9 C 0.8392(4) 0.4116(9) 0.3611(4) 0.035(3) Uani 1 1 d . . . . .
C10 C 0.8353(5) 0.3286(8) 0.3291(4) 0.042(3) Uani 1 1 d . . . . .
H10A H 0.8308 0.3420 0.2931 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8371(5) 0.2270(9) 0.3435(4) 0.038(3) Uani 1 1 d . . . . .
C12 C 0.8369(4) 0.1417(8) 0.3094(4) 0.033(3) Uani 1 1 d . . . . .
C13 C 0.8417(4) 0.0591(8) 0.3391(4) 0.032(3) Uani 1 1 d . . . . .
C14 C 0.8462(4) 0.0905(8) 0.3919(4) 0.031(3) Uani 1 1 d . . . . .
C15 C 0.8517(4) 0.0324(8) 0.4349(4) 0.030(3) Uani 1 1 d . . . . .
H15A H 0.8534 -0.0379 0.4285 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8552(4) 0.0574(7) 0.4869(4) 0.024(2) Uani 1 1 d . . . . .
C17 C 0.8615(4) -0.0142(8) 0.5295(4) 0.029(2) Uani 1 1 d . . . . .
C18 C 0.8660(4) 0.0388(8) 0.5745(4) 0.030(3) Uani 1 1 d . . . . .
C19 C 0.8635(4) 0.1458(8) 0.5586(4) 0.032(3) Uani 1 1 d . . . . .
C20 C 0.8680(4) 0.2301(7) 0.5930(3) 0.026(2) Uani 1 1 d . . . . .
C21 C 0.8767(4) 0.4379(8) 0.6685(4) 0.033(3) Uani 1 1 d . . . . .
H21A H 0.8586 0.3799 0.6815 0.040 Uiso 1 1 calc R U . . .
H21B H 0.8559 0.4993 0.6736 0.040 Uiso 1 1 calc R U . . .
C22 C 0.9351(5) 0.4473(9) 0.7008(4) 0.047(3) Uani 1 1 d . . . . .
H22A H 0.9337 0.4578 0.7373 0.071 Uiso 1 1 calc R U . . .
H22B H 0.9535 0.5047 0.6885 0.071 Uiso 1 1 calc R U . . .
H22C H 0.9556 0.3854 0.6976 0.071 Uiso 1 1 calc R U . . .
C23 C 0.8859(5) 0.6122(8) 0.5936(4) 0.040(3) Uani 1 1 d . . . . .
H23A H 0.8586 0.6567 0.5715 0.048 Uiso 1 1 calc R U . . .
H23B H 0.8833 0.6237 0.6301 0.048 Uiso 1 1 calc R U . . .
C24 C 0.9425(5) 0.6409(9) 0.5873(5) 0.062(4) Uani 1 1 d . . . . .
H24A H 0.9487 0.7127 0.5952 0.092 Uiso 1 1 calc R U . . .
H24B H 0.9457 0.6279 0.5515 0.092 Uiso 1 1 calc R U . . .
H24C H 0.9699 0.6008 0.6111 0.092 Uiso 1 1 calc R U . . .
C25 C 0.8578(5) 0.6827(7) 0.3946(4) 0.041(3) Uani 1 1 d . . . . .
H25A H 0.8364 0.7093 0.4193 0.050 Uiso 1 1 calc R U . . .
H25B H 0.8436 0.7150 0.3605 0.050 Uiso 1 1 calc R U . . .
C26 C 0.9182(5) 0.7111(9) 0.4136(4) 0.057(3) Uani 1 1 d . . . . .
H26A H 0.9216 0.7846 0.4159 0.086 Uiso 1 1 calc R U . . .
H26B H 0.9396 0.6855 0.3891 0.086 Uiso 1 1 calc R U . . .
H26C H 0.9321 0.6813 0.4478 0.086 Uiso 1 1 calc R U . . .
C27 C 0.8419(6) 0.5522(9) 0.2906(4) 0.063(4) Uani 1 1 d . U . . .
H27A H 0.8557 0.6224 0.2917 0.076 Uiso 1 1 calc R U . . .
H27B H 0.8671 0.5093 0.2756 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7875(8) 0.5477(14) 0.2581(7) 0.128(7) Uani 1 1 d . U . . .
H28A H 0.7891 0.5681 0.2227 0.193 Uiso 1 1 calc R U . . .
H28B H 0.7630 0.5933 0.2717 0.193 Uiso 1 1 calc R U . . .
H28C H 0.7734 0.4786 0.2577 0.193 Uiso 1 1 calc R U . . .
C29 C 0.8316(5) 0.1455(10) 0.2514(4) 0.053(3) Uani 1 1 d . . . . .
H29A H 0.8543 0.0917 0.2405 0.063 Uiso 1 1 calc R U . . .
H29B H 0.8450 0.2113 0.2414 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7693(6) 0.1307(11) 0.2232(4) 0.081(5) Uani 1 1 d . . . . .
H30A H 0.7673 0.1117 0.1869 0.122 Uiso 1 1 calc R U . . .
H30B H 0.7492 0.1938 0.2245 0.122 Uiso 1 1 calc R U . . .
H30C H 0.7529 0.0774 0.2406 0.122 Uiso 1 1 calc R U . . .
C31 C 0.8452(5) -0.0500(8) 0.3232(4) 0.040(3) Uani 1 1 d . . . . .
H31A H 0.8224 -0.0604 0.2880 0.048 Uiso 1 1 calc R U . . .
H31B H 0.8311 -0.0943 0.3475 0.048 Uiso 1 1 calc R U . . .
C32 C 0.9047(7) -0.0765(11) 0.3236(6) 0.094(5) Uani 1 1 d . . . . .
H32A H 0.9062 -0.1424 0.3072 0.140 Uiso 1 1 calc R U . . .
H32B H 0.9257 -0.0790 0.3595 0.140 Uiso 1 1 calc R U . . .
H32C H 0.9205 -0.0252 0.3044 0.140 Uiso 1 1 calc R U . . .
C33 C 0.8601(4) -0.1265(7) 0.5218(4) 0.031(3) Uani 1 1 d . . . . .
H33A H 0.8773 -0.1598 0.5549 0.038 Uiso 1 1 calc R U . . .
H33B H 0.8820 -0.1442 0.4958 0.038 Uiso 1 1 calc R U . . .
C34 C 0.8013(4) -0.1660(10) 0.5034(4) 0.046(3) Uani 1 1 d . . . . .
H34A H 0.8024 -0.2344 0.4896 0.070 Uiso 1 1 calc R U . . .
H34B H 0.7811 -0.1217 0.4763 0.070 Uiso 1 1 calc R U . . .
H34C H 0.7828 -0.1673 0.5327 0.070 Uiso 1 1 calc R U . . .
C35 C 0.8724(5) -0.0145(9) 0.6254(4) 0.044(3) Uani 1 1 d . . . . .
H35A H 0.8519 -0.0790 0.6202 0.052 Uiso 1 1 calc R U . . .
H35B H 0.8563 0.0274 0.6495 0.052 Uiso 1 1 calc R U . . .
C36 C 0.9331(5) -0.0357(10) 0.6495(4) 0.059(4) Uani 1 1 d . . . . .
H36A H 0.9356 -0.0774 0.6806 0.089 Uiso 1 1 calc R U . . .
H36B H 0.9524 0.0282 0.6590 0.089 Uiso 1 1 calc R U . . .
H36C H 0.9500 -0.0714 0.6243 0.089 Uiso 1 1 calc R U . . .
C37 C 0.8802(4) 0.2095(8) 0.6511(3) 0.027(2) Uani 1 1 d . . . . .
H37A H 0.9018 0.1465 0.6583 0.033 Uiso 1 1 calc R U . . .
H37B H 0.9029 0.2651 0.6694 0.033 Uiso 1 1 calc R U . . .
C38 C 0.8288(4) 0.1996(7) 0.6723(3) 0.031(3) Uani 1 1 d . . . . .
C39 C 0.8211(4) 0.1626(8) 0.7197(3) 0.027(2) Uani 1 1 d . . . . .
C40 C 0.7639(4) 0.1716(7) 0.7196(3) 0.030(3) Uani 1 1 d . . . . .
C41 C 0.7390(4) 0.2134(7) 0.6729(3) 0.028(2) Uani 1 1 d . . . . .
C42 C 0.6798(4) 0.2401(7) 0.6533(3) 0.027(2) Uani 1 1 d . . . . .
H42A H 0.6710 0.3004 0.6722 0.032 Uiso 1 1 calc R U . . .
H42B H 0.6566 0.1839 0.6611 0.032 Uiso 1 1 calc R U . . .
C43 C 0.8666(4) 0.1242(7) 0.7623(3) 0.036(3) Uani 1 1 d . . . . .
H43A H 0.8973 0.1003 0.7471 0.044 Uiso 1 1 calc R U . . .
H43B H 0.8529 0.0661 0.7795 0.044 Uiso 1 1 calc R U . . .
C44 C 0.8879(4) 0.2057(8) 0.8031(4) 0.042(3) Uani 1 1 d . . . . .
H44A H 0.9178 0.1779 0.8297 0.063 Uiso 1 1 calc R U . . .
H44B H 0.8578 0.2278 0.8193 0.063 Uiso 1 1 calc R U . . .
H44C H 0.9016 0.2633 0.7863 0.063 Uiso 1 1 calc R U . . .
C45 C 0.7364(4) 0.1435(8) 0.7630(3) 0.031(2) Uani 1 1 d . . . . .
H45A H 0.7613 0.0986 0.7873 0.037 Uiso 1 1 calc R U . . .
H45B H 0.7025 0.1052 0.7485 0.037 Uiso 1 1 calc R U . . .
C46 C 0.7212(4) 0.2353(8) 0.7937(4) 0.038(3) Uani 1 1 d . . . . .
H46A H 0.7060 0.2113 0.8229 0.056 Uiso 1 1 calc R U . . .
H46B H 0.6938 0.2769 0.7708 0.056 Uiso 1 1 calc R U . . .
H46C H 0.7543 0.2755 0.8069 0.056 Uiso 1 1 calc R U . . .
C51 C 0.6789(4) 0.3600(7) 0.5787(3) 0.024(2) Uani 1 1 d . . . . .
C52 C 0.7087(4) 0.4411(7) 0.6099(3) 0.025(2) Uani 1 1 d . . . . .
C53 C 0.7166(4) 0.5141(7) 0.5752(4) 0.028(2) Uani 1 1 d . . . . .
C54 C 0.6895(4) 0.4794(7) 0.5248(3) 0.023(2) Uani 1 1 d . . . . .
C55 C 0.6823(4) 0.5392(8) 0.4796(3) 0.032(3) Uani 1 1 d . . . . .
H55A H 0.7070 0.5941 0.4805 0.038 Uiso 1 1 calc R U . . .
C56 C 0.6433(4) 0.5266(7) 0.4342(4) 0.031(3) Uani 1 1 d . . . . .
C57 C 0.6307(5) 0.6007(8) 0.3908(4) 0.050(3) Uani 1 1 d . . . . .
C58 C 0.5872(5) 0.5677(8) 0.3574(4) 0.046(3) Uani 1 1 d . . . . .
C59 C 0.5708(5) 0.4739(8) 0.3788(4) 0.034(3) Uani 1 1 d . . . . .
C60 C 0.5273(4) 0.4126(8) 0.3546(4) 0.034(3) Uani 1 1 d . . . . .
H60A H 0.5039 0.4394 0.3243 0.040 Uiso 1 1 calc R U . . .
C61 C 0.5142(4) 0.3178(7) 0.3694(3) 0.026(2) Uani 1 1 d . . . . .
C62 C 0.4778(4) 0.2449(7) 0.3375(3) 0.028(2) Uani 1 1 d . . . . .
C63 C 0.4833(4) 0.1576(8) 0.3645(3) 0.030(2) Uani 1 1 d . . . . .
C64 C 0.5210(4) 0.1729(8) 0.4132(3) 0.028(2) Uani 1 1 d . . . . .
C65 C 0.5408(4) 0.1028(7) 0.4505(3) 0.022(2) Uani 1 1 d . . . . .
H65A H 0.5254 0.0373 0.4446 0.027 Uiso 1 1 calc R U . . .
C66 C 0.5809(4) 0.1147(7) 0.4963(4) 0.024(2) Uani 1 1 d . . . . .
C67 C 0.6013(4) 0.0345(8) 0.5319(3) 0.025(2) Uani 1 1 d . . . . .
C68 C 0.6368(4) 0.0774(7) 0.5728(4) 0.027(2) Uani 1 1 d . . . . .
C69 C 0.6377(4) 0.1854(7) 0.5619(3) 0.024(2) Uani 1 1 d . . . . .
C70 C 0.6653(4) 0.2616(8) 0.5951(3) 0.025(2) Uani 1 1 d . . . . .
C71 C 0.7254(4) 0.4571(7) 0.6679(3) 0.031(3) Uani 1 1 d . . . . .
H71A H 0.7566 0.5051 0.6753 0.038 Uiso 1 1 calc R U . . .
H71B H 0.7383 0.3922 0.6847 0.038 Uiso 1 1 calc R U . . .
C72 C 0.6784(5) 0.4978(8) 0.6917(4) 0.044(3) Uani 1 1 d . . . . .
H72A H 0.6916 0.5070 0.7291 0.067 Uiso 1 1 calc R U . . .
H72B H 0.6478 0.4497 0.6854 0.067 Uiso 1 1 calc R U . . .
H72C H 0.6658 0.5626 0.6757 0.067 Uiso 1 1 calc R U . . .
C73 C 0.7422(4) 0.6165(7) 0.5857(4) 0.032(3) Uani 1 1 d . . . . .
H73A H 0.7637 0.6322 0.5592 0.038 Uiso 1 1 calc R U . . .
H73B H 0.7679 0.6161 0.6200 0.038 Uiso 1 1 calc R U . . .
C74 C 0.6991(4) 0.6979(8) 0.5851(4) 0.037(3) Uani 1 1 d . . . . .
H74A H 0.7173 0.7630 0.5938 0.056 Uiso 1 1 calc R U . . .
H74B H 0.6770 0.6814 0.6106 0.056 Uiso 1 1 calc R U . . .
H74C H 0.6752 0.7016 0.5504 0.056 Uiso 1 1 calc R U . . .
C75 C 0.6662(6) 0.6937(11) 0.3876(5) 0.065(4) Uani 1 1 d . . . . .
H75A H 0.6445 0.7448 0.3645 0.078 Uiso 1 1 calc R U . . .
H75B H 0.6785 0.7237 0.4224 0.078 Uiso 1 1 calc R U . . .
C76 C 0.7119(7) 0.6639(10) 0.3679(5) 0.080(5) Uani 1 1 d . . . . .
H76A H 0.7380 0.7199 0.3709 0.120 Uiso 1 1 calc R U . . .
H76B H 0.6998 0.6450 0.3313 0.120 Uiso 1 1 calc R U . . .
H76C H 0.7297 0.6060 0.3876 0.120 Uiso 1 1 calc R U . . .
C77 C 0.5571(5) 0.6202(9) 0.3091(4) 0.057(4) Uani 1 1 d . . . . .
H77A H 0.5406 0.5689 0.2832 0.069 Uiso 1 1 calc R U . . .
H77B H 0.5838 0.6597 0.2942 0.069 Uiso 1 1 calc R U . . .
C78 C 0.5117(7) 0.6907(10) 0.3191(5) 0.092(6) Uani 1 1 d . . . . .
H78A H 0.4913 0.7181 0.2861 0.138 Uiso 1 1 calc R U . . .
H78B H 0.5283 0.7461 0.3417 0.138 Uiso 1 1 calc R U . . .
H78C H 0.4865 0.6530 0.3360 0.138 Uiso 1 1 calc R U . . .
C79 C 0.4448(4) 0.2658(8) 0.2836(3) 0.037(3) Uani 1 1 d . . . . .
H79A H 0.4291 0.3345 0.2824 0.045 Uiso 1 1 calc R U . . .
H79B H 0.4140 0.2173 0.2752 0.045 Uiso 1 1 calc R U . . .
C80 C 0.4805(5) 0.2570(10) 0.2433(4) 0.055(4) Uani 1 1 d . . . . .
H80A H 0.4570 0.2569 0.2085 0.083 Uiso 1 1 calc R U . . .
H80B H 0.5016 0.1941 0.2489 0.083 Uiso 1 1 calc R U . . .
H80C H 0.5059 0.3144 0.2468 0.083 Uiso 1 1 calc R U . . .
C81 C 0.4583(4) 0.0554(7) 0.3454(4) 0.035(3) Uani 1 1 d . . . . .
H81A H 0.4494 0.0178 0.3749 0.042 Uiso 1 1 calc R U . . .
H81B H 0.4236 0.0664 0.3195 0.042 Uiso 1 1 calc R U . . .
C82 C 0.4976(5) -0.0070(9) 0.3208(4) 0.049(3) Uani 1 1 d . . . . .
H82A H 0.4805 -0.0720 0.3094 0.074 Uiso 1 1 calc R U . . .
H82B H 0.5319 -0.0182 0.3464 0.074 Uiso 1 1 calc R U . . .
H82C H 0.5056 0.0293 0.2909 0.074 Uiso 1 1 calc R U . . .
C83 C 0.5883(4) -0.0754(7) 0.5218(4) 0.030(3) Uani 1 1 d . . . . .
H83A H 0.5479 -0.0835 0.5115 0.036 Uiso 1 1 calc R U . . .
H83B H 0.6011 -0.1132 0.5545 0.036 Uiso 1 1 calc R U . . .
C84 C 0.6143(4) -0.1211(7) 0.4803(4) 0.035(3) Uani 1 1 d . . . . .
H84A H 0.6062 -0.1935 0.4776 0.052 Uiso 1 1 calc R U . . .
H84B H 0.6542 -0.1110 0.4895 0.052 Uiso 1 1 calc R U . . .
H84C H 0.5993 -0.0885 0.4470 0.052 Uiso 1 1 calc R U . . .
C85 C 0.6722(4) 0.0164(7) 0.6155(4) 0.030(3) Uani 1 1 d . . . . .
H85A H 0.6529 -0.0468 0.6207 0.037 Uiso 1 1 calc R U . . .
H85B H 0.6785 0.0551 0.6483 0.037 Uiso 1 1 calc R U . . .
C86 C 0.7278(5) -0.0089(8) 0.6022(4) 0.039(3) Uani 1 1 d . . . . .
H86A H 0.7493 -0.0514 0.6297 0.059 Uiso 1 1 calc R U . . .
H86B H 0.7480 0.0535 0.5994 0.059 Uiso 1 1 calc R U . . .
H86C H 0.7216 -0.0452 0.5692 0.059 Uiso 1 1 calc R U . . .
Zn3 Zn 0.66055(5) 0.71968(8) 0.03624(4) 0.0285(3) Uani 1 1 d . . . . .
Zn4 Zn 0.91592(5) 0.65965(9) 0.04606(5) 0.0362(3) Uani 1 1 d . . . . .
N4S N 0.7476(4) 0.7165(8) 0.0484(3) 0.045(2) Uani 1 1 d . . . . .
H4SC H 0.7592 0.7385 0.0195 0.054 Uiso 1 1 d . U . . .
H4SD H 0.7608 0.6518 0.0541 0.054 Uiso 1 1 d . U . . .
N5S N 0.7973(8) 0.8947(14) 0.0310(6) 0.047(5) Uani 0.5 1 d . . P A 1
H5SC H 0.7633 0.8844 0.0141 0.056 Uiso 0.5 1 calc R U P A 1
H5SD H 0.8195 0.9329 0.0174 0.056 Uiso 0.5 1 calc R U P A 1
C10S C 0.7696(10) 0.7854(18) 0.0961(8) 0.029(5) Uani 0.5 1 d . . P A 1
H10B H 0.7394 0.8335 0.0989 0.035 Uiso 0.5 1 calc R U P A 1
C11S C 0.8169(9) 0.8485(19) 0.0816(7) 0.033(5) Uani 0.5 1 d . . P A 1
H11C H 0.8470 0.8005 0.0782 0.039 Uiso 0.5 1 calc R U P A 1
C12S C 0.8391(17) 0.916(3) 0.1317(17) 0.049(12) Uani 0.5 1 d . . P A 1
H12A H 0.8710 0.9543 0.1251 0.059 Uiso 0.5 1 calc R U P A 1
H12V H 0.8100 0.9653 0.1339 0.059 Uiso 0.5 1 calc R U P A 1
C13S C 0.8549(8) 0.8727(17) 0.1793(8) 0.034(6) Uani 0.5 1 d . . P A 1
H13U H 0.8635 0.9261 0.2060 0.041 Uiso 0.5 1 calc R U P A 1
H13V H 0.8886 0.8322 0.1806 0.041 Uiso 0.5 1 calc R U P A 1
C14S C 0.8101(11) 0.8062(19) 0.1908(8) 0.039(7) Uani 0.5 1 d . . P A 1
H14L H 0.8248 0.7629 0.2211 0.047 Uiso 0.5 1 calc R U P A 1
H14M H 0.7802 0.8481 0.1991 0.047 Uiso 0.5 1 calc R U P A 1
C15S C 0.789(2) 0.743(4) 0.145(2) 0.11(2) Uani 0.5 1 d . . P A 1
H15B H 0.8179 0.6948 0.1422 0.136 Uiso 0.5 1 calc R U P A 1
H15C H 0.7578 0.7034 0.1534 0.136 Uiso 0.5 1 calc R U P A 1
N5SA N 0.7901(8) 0.6127(15) 0.1435(7) 0.056(5) Uiso 0.5 1 d . . P A 2
H5SE H 0.8164 0.5829 0.1660 0.067 Uiso 0.5 1 calc R U P A 2
H5SF H 0.7661 0.5764 0.1215 0.067 Uiso 0.5 1 calc R U P A 2
C10A C 0.7912(12) 0.760(2) 0.0867(10) 0.043(8) Uiso 0.5 1 d . . P A 2
H10E H 0.8272 0.7365 0.0801 0.051 Uiso 0.5 1 calc R U P A 2
C11A C 0.7861(10) 0.724(3) 0.1424(10) 0.007(5) Uiso 0.5 1 d . . P A 2
H11D H 0.7488 0.7429 0.1476 0.008 Uiso 0.5 1 calc R U P A 2
C12A C 0.8265(12) 0.779(2) 0.1793(11) 0.046(8) Uiso 0.5 1 d . . P A 2
H12W H 0.8636 0.7604 0.1742 0.055 Uiso 0.5 1 calc R U P A 2
H12X H 0.8241 0.7577 0.2147 0.055 Uiso 0.5 1 calc R U P A 2
C13A C 0.8204(12) 0.897(2) 0.1755(10) 0.049(7) Uiso 0.5 1 d . . P A 2
H13W H 0.8475 0.9286 0.2039 0.059 Uiso 0.5 1 calc R U P A 2
H13X H 0.7831 0.9164 0.1793 0.059 Uiso 0.5 1 calc R U P A 2
C14A C 0.8302(17) 0.934(4) 0.1217(16) 0.029(9) Uiso 0.5 1 d . . P A 2
H14N H 0.8683 0.9188 0.1186 0.035 Uiso 0.5 1 calc R U P A 2
H14O H 0.8244 1.0078 0.1183 0.035 Uiso 0.5 1 calc R U P A 2
C15A C 0.7868(11) 0.8759(19) 0.0773(9) 0.039(6) Uiso 0.5 1 d . . P A 2
H15D H 0.7490 0.8988 0.0777 0.047 Uiso 0.5 1 calc R U P A 2
H15E H 0.7944 0.8917 0.0428 0.047 Uiso 0.5 1 calc R U P A 2
N6S N 1.0002(4) 0.5948(7) 0.0524(4) 0.050(3) Uani 1 1 d . . . . .
H6SC H 1.0207 0.6450 0.0425 0.060 Uiso 1 1 calc R U . . .
H6SD H 1.0137 0.5854 0.0869 0.060 Uiso 1 1 calc R U . . .
N101 N 0.6479(3) 0.6356(6) -0.0310(3) 0.025(2) Uani 1 1 d . . . . .
N102 N 0.6457(4) 0.5942(6) 0.0775(3) 0.030(2) Uani 1 1 d . . . . .
N103 N 0.6435(3) 0.8051(6) 0.0979(3) 0.030(2) Uani 1 1 d . . . . .
N104 N 0.6480(3) 0.8461(6) -0.0109(3) 0.0237(19) Uani 1 1 d . . . . .
N105 N 0.7498(4) 0.7699(6) -0.1381(3) 0.035(2) Uani 1 1 d . . . . .
H10C H 0.7532 0.7434 -0.1069 0.042 Uiso 1 1 calc R U . . .
N151 N 0.8569(3) 0.6070(6) -0.0157(3) 0.030(2) Uani 1 1 d . . . . .
N152 N 0.8953(3) 0.5499(7) 0.0926(3) 0.033(2) Uani 1 1 d . . . . .
N153 N 0.9552(3) 0.7318(7) 0.1125(3) 0.040(2) Uani 1 1 d . . . . .
N154 N 0.9129(3) 0.7924(7) 0.0036(3) 0.034(2) Uani 1 1 d . . . . .
C16S C 1.0150(5) 0.5017(9) 0.0266(4) 0.047(3) Uani 1 1 d . . . . .
H16A H 1.0552 0.5001 0.0306 0.056 Uiso 1 1 d . U . . .
C17S C 1.0003(5) 0.4092(9) 0.0551(5) 0.059(4) Uani 1 1 d . . . . .
H17R H 1.0212 0.4100 0.0915 0.071 Uiso 1 1 calc R U . . .
H17S H 0.9606 0.4101 0.0553 0.071 Uiso 1 1 calc R U . . .
C18S C 1.0141(5) 0.3152(9) 0.0284(5) 0.059(4) Uani 1 1 d . . . . .
H18A H 1.0032 0.2551 0.0455 0.071 Uiso 1 1 d . U . . .
H18B H 1.0535 0.3097 0.0318 0.071 Uiso 1 1 d . U . . .
C101 C 0.6497(4) 0.6667(8) -0.0813(4) 0.030(2) Uani 1 1 d . . . . .
C102 C 0.6457(4) 0.5763(8) -0.1147(4) 0.031(3) Uani 1 1 d . . . . .
C103 C 0.6400(5) 0.4961(8) -0.0848(4) 0.035(3) Uani 1 1 d . . . . .
C104 C 0.6425(4) 0.5328(7) -0.0331(4) 0.025(2) Uani 1 1 d . . . . .
C105 C 0.6408(4) 0.4696(9) 0.0085(4) 0.036(3) Uani 1 1 d . . . . .
H10D H 0.6392 0.3993 0.0015 0.043 Uiso 1 1 calc R U . . .
C106 C 0.6411(4) 0.4980(8) 0.0593(4) 0.028(2) Uani 1 1 d . . . . .
C107 C 0.6359(5) 0.4269(9) 0.1008(4) 0.038(3) Uani 1 1 d . . . . .
C108 C 0.6384(5) 0.4828(8) 0.1443(4) 0.043(3) Uani 1 1 d . . . . .
C109 C 0.6438(5) 0.5869(8) 0.1293(4) 0.037(3) Uani 1 1 d . . . . .
C110 C 0.6436(5) 0.6706(9) 0.1612(4) 0.045(3) Uani 1 1 d . . . . .
H11B H 0.6444 0.6576 0.1967 0.054 Uiso 1 1 calc R U . . .
C111 C 0.6423(4) 0.7716(8) 0.1462(4) 0.035(3) Uani 1 1 d . . . . .
C112 C 0.6383(4) 0.8565(8) 0.1808(4) 0.036(3) Uani 1 1 d . . . . .
C113 C 0.6360(4) 0.9419(8) 0.1503(4) 0.032(3) Uani 1 1 d . . . . .
C114 C 0.6406(4) 0.9078(8) 0.0993(4) 0.028(2) Uani 1 1 d . . . . .
C115 C 0.6421(4) 0.9688(8) 0.0582(3) 0.028(2) Uani 1 1 d . . . . .
H11A H 0.6402 1.0390 0.0647 0.033 Uiso 1 1 calc R U . . .
C116 C 0.6459(4) 0.9430(8) 0.0082(4) 0.030(3) Uani 1 1 d . . . . .
C117 C 0.6477(4) 1.0139(8) -0.0331(4) 0.033(3) Uani 1 1 d . . . . .
C118 C 0.6506(4) 0.9613(8) -0.0771(4) 0.030(3) Uani 1 1 d . . . . .
C119 C 0.6499(4) 0.8554(7) -0.0628(3) 0.024(2) Uani 1 1 d . . . . .
C120 C 0.6497(4) 0.7700(8) -0.0963(4) 0.031(3) Uani 1 1 d . . . . .
C121 C 0.6479(4) 0.5648(8) -0.1726(3) 0.033(3) Uani 1 1 d . . . . .
H12B H 0.6690 0.5033 -0.1768 0.040 Uiso 1 1 calc R U . . .
H12C H 0.6677 0.6232 -0.1831 0.040 Uiso 1 1 calc R U . . .
C122 C 0.5902(5) 0.5579(9) -0.2090(4) 0.048(3) Uani 1 1 d . . . . .
H12H H 0.5943 0.5476 -0.2447 0.073 Uiso 1 1 calc R U . . .
H12I H 0.5699 0.6205 -0.2068 0.073 Uiso 1 1 calc R U . . .
H12J H 0.5699 0.5011 -0.1983 0.073 Uiso 1 1 calc R U . . .
C123 C 0.6296(4) 0.3863(8) -0.1002(4) 0.037(3) Uani 1 1 d . . . . .
H12F H 0.6542 0.3429 -0.0748 0.044 Uiso 1 1 calc R U . . .
H12G H 0.6383 0.3750 -0.1346 0.044 Uiso 1 1 calc R U . . .
C124 C 0.5688(4) 0.3566(8) -0.1022(4) 0.042(3) Uani 1 1 d . . . . .
H12N H 0.5641 0.2840 -0.1084 0.063 Uiso 1 1 calc R U . . .
H12O H 0.5447 0.3935 -0.1303 0.063 Uiso 1 1 calc R U . . .
H12P H 0.5591 0.3736 -0.0691 0.063 Uiso 1 1 calc R U . . .
C125 C 0.6255(5) 0.3153(8) 0.0937(4) 0.039(3) Uani 1 1 d . . . . .
H12D H 0.6351 0.2816 0.1279 0.047 Uiso 1 1 calc R U . . .
H12E H 0.6497 0.2877 0.0718 0.047 Uiso 1 1 calc R U . . .
C126 C 0.5647(4) 0.2916(9) 0.0681(5) 0.053(3) Uani 1 1 d . . . . .
H12K H 0.5611 0.2199 0.0591 0.079 Uiso 1 1 calc R U . . .
H12L H 0.5535 0.3322 0.0366 0.079 Uiso 1 1 calc R U . . .
H12M H 0.5412 0.3077 0.0925 0.079 Uiso 1 1 calc R U . . .
C127 C 0.6392(6) 0.4498(9) 0.1993(5) 0.063(4) Uani 1 1 d . . . . .
H12Y H 0.6597 0.3855 0.2062 0.075 Uiso 1 1 calc R U . . .
H12Z H 0.6590 0.5010 0.2237 0.075 Uiso 1 1 calc R U . . .
C128 C 0.5872(8) 0.4371(14) 0.2083(6) 0.123(7) Uani 1 1 d . . . . .
H12S H 0.5897 0.4086 0.2430 0.185 Uiso 1 1 calc R U . . .
H12T H 0.5663 0.3911 0.1823 0.185 Uiso 1 1 calc R U . . .
H12U H 0.5684 0.5024 0.2060 0.185 Uiso 1 1 calc R U . . .
C129 C 0.6376(6) 0.8531(9) 0.2374(4) 0.056(4) Uani 1 1 d . U . . .
H12Q H 0.6160 0.9107 0.2463 0.067 Uiso 1 1 calc R U . . .
H12R H 0.6196 0.7901 0.2452 0.067 Uiso 1 1 calc R U . . .
C130 C 0.6942(7) 0.8576(15) 0.2692(5) 0.105(6) Uani 1 1 d . U . . .
H13R H 0.6934 0.8446 0.3056 0.158 Uiso 1 1 calc R U . . .
H13S H 0.7098 0.9246 0.2660 0.158 Uiso 1 1 calc R U . . .
H13T H 0.7170 0.8065 0.2570 0.158 Uiso 1 1 calc R U . . .
C131 C 0.6296(5) 1.0493(8) 0.1668(4) 0.041(3) Uani 1 1 d . . . . .
H13J H 0.6483 1.0949 0.1464 0.049 Uiso 1 1 calc R U . . .
H13K H 0.6475 1.0571 0.2038 0.049 Uiso 1 1 calc R U . . .
C132 C 0.5685(6) 1.0796(10) 0.1588(5) 0.069(4) Uani 1 1 d . . . . .
H13L H 0.5658 1.1509 0.1677 0.104 Uiso 1 1 calc R U . . .
H13M H 0.5505 1.0383 0.1812 0.104 Uiso 1 1 calc R U . . .
H13N H 0.5502 1.0689 0.1224 0.104 Uiso 1 1 calc R U . . .
C133 C 0.6504(5) 1.1266(8) -0.0256(4) 0.039(3) Uani 1 1 d . . . . .
H13F H 0.6241 1.1466 -0.0040 0.046 Uiso 1 1 calc R U . . .
H13G H 0.6387 1.1598 -0.0598 0.046 Uiso 1 1 calc R U . . .
C134 C 0.7077(5) 1.1643(9) 0.0001(4) 0.044(3) Uani 1 1 d . . . . .
H13C H 0.7080 1.2382 0.0003 0.066 Uiso 1 1 calc R U . . .
H13D H 0.7346 1.1396 -0.0193 0.066 Uiso 1 1 calc R U . . .
H13E H 0.7175 1.1393 0.0359 0.066 Uiso 1 1 calc R U . . .
C135 C 0.6533(5) 1.0158(8) -0.1267(4) 0.044(3) Uani 1 1 d . . . . .
H13H H 0.6727 0.9729 -0.1477 0.053 Uiso 1 1 calc R U . . .
H13I H 0.6748 1.0786 -0.1182 0.053 Uiso 1 1 calc R U . . .
C136 C 0.5963(5) 1.0423(9) -0.1589(4) 0.060(4) Uani 1 1 d . . . . .
H13O H 0.6002 1.0791 -0.1901 0.090 Uiso 1 1 calc R U . . .
H13P H 0.5767 1.0845 -0.1382 0.090 Uiso 1 1 calc R U . . .
H13Q H 0.5754 0.9802 -0.1690 0.090 Uiso 1 1 calc R U . . .
C137 C 0.6457(5) 0.7923(8) -0.1538(3) 0.040(3) Uani 1 1 d . . . . .
H13A H 0.6237 0.7386 -0.1746 0.048 Uiso 1 1 calc R U . . .
H13B H 0.6259 0.8568 -0.1626 0.048 Uiso 1 1 calc R U . . .
C138 C 0.7004(5) 0.7990(8) -0.1686(4) 0.041(3) Uani 1 1 d . . . . .
C139 C 0.7129(5) 0.8387(8) -0.2144(3) 0.040(3) Uani 1 1 d . . . . .
C140 C 0.7711(5) 0.8277(8) -0.2099(4) 0.038(3) Uani 1 1 d . . . . .
C141 C 0.7942(5) 0.7873(7) -0.1620(4) 0.032(3) Uani 1 1 d . . . . .
C142 C 0.8522(4) 0.7594(8) -0.1376(4) 0.038(3) Uani 1 1 d . . . . .
H14A H 0.8626 0.7004 -0.1564 0.046 Uiso 1 1 calc R U . . .
H14P H 0.8764 0.8160 -0.1429 0.046 Uiso 1 1 calc R U . . .
C143 C 0.6705(5) 0.8793(8) -0.2585(4) 0.045(3) Uani 1 1 d . . . . .
H14B H 0.6890 0.9203 -0.2811 0.053 Uiso 1 1 calc R U . . .
H14C H 0.6453 0.9242 -0.2446 0.053 Uiso 1 1 calc R U . . .
C144 C 0.6367(5) 0.7974(8) -0.2911(4) 0.044(3) Uani 1 1 d . . . . .
H14F H 0.6080 0.8287 -0.3177 0.066 Uiso 1 1 calc R U . . .
H14G H 0.6197 0.7543 -0.2688 0.066 Uiso 1 1 calc R U . . .
H14H H 0.6608 0.7567 -0.3080 0.066 Uiso 1 1 calc R U . . .
C145 C 0.8026(5) 0.8561(8) -0.2514(4) 0.045(3) Uani 1 1 d . . . . .
H14D H 0.7858 0.9167 -0.2702 0.054 Uiso 1 1 calc R U . . .
H14E H 0.8412 0.8722 -0.2348 0.054 Uiso 1 1 calc R U . . .
C146 C 0.8015(5) 0.7699(9) -0.2893(4) 0.048(3) Uani 1 1 d . . . . .
H14I H 0.8227 0.7884 -0.3152 0.072 Uiso 1 1 calc R U . . .
H14J H 0.7633 0.7559 -0.3068 0.072 Uiso 1 1 calc R U . . .
H14K H 0.8175 0.7096 -0.2706 0.072 Uiso 1 1 calc R U . . .
C151 C 0.8495(4) 0.6371(7) -0.0668(4) 0.032(3) Uani 1 1 d . . . . .
C152 C 0.8200(4) 0.5590(8) -0.0999(4) 0.032(3) Uani 1 1 d . . . . .
C153 C 0.8067(5) 0.4860(8) -0.0672(4) 0.036(3) Uani 1 1 d . . . . .
C154 C 0.8306(4) 0.5153(8) -0.0151(4) 0.032(3) Uani 1 1 d . . . . .
C155 C 0.8303(4) 0.4574(8) 0.0282(4) 0.031(3) Uani 1 1 d . . . . .
H15F H 0.8065 0.4007 0.0229 0.037 Uiso 1 1 calc R U . . .
C156 C 0.8597(4) 0.4703(8) 0.0776(4) 0.031(3) Uani 1 1 d . . . . .
C157 C 0.8629(4) 0.3989(8) 0.1188(4) 0.029(2) Uani 1 1 d . . . . .
C158 C 0.9036(4) 0.4321(8) 0.1600(4) 0.038(3) Uani 1 1 d . . . . .
C159 C 0.9231(4) 0.5284(8) 0.1423(4) 0.038(3) Uani 1 1 d . . . . .
C160 C 0.9617(5) 0.5918(8) 0.1726(4) 0.047(3) Uani 1 1 d . . . . .
H16C H 0.9797 0.5669 0.2056 0.056 Uiso 1 1 calc R U . . .
C161 C 0.9762(5) 0.6871(9) 0.1595(4) 0.050(3) Uani 1 1 d . . . . .
C162 C 1.0099(5) 0.7599(9) 0.1937(5) 0.057(4) Uani 1 1 d . . . . .
C163 C 1.0084(4) 0.8478(9) 0.1680(5) 0.053(3) Uani 1 1 d . . . . .
C164 C 0.9756(4) 0.8292(8) 0.1169(4) 0.040(3) Uani 1 1 d . . . . .
C165 C 0.9640(4) 0.8974(8) 0.0765(4) 0.040(3) Uani 1 1 d . . . . .
H16D H 0.9789 0.9629 0.0841 0.048 Uiso 1 1 calc R U . . .
C166 C 0.9330(5) 0.8837(8) 0.0254(4) 0.039(3) Uani 1 1 d . . . . .
C167 C 0.9162(5) 0.9629(8) -0.0117(4) 0.044(3) Uani 1 1 d . . . . .
C168 C 0.8889(5) 0.9216(8) -0.0555(4) 0.038(3) Uani 1 1 d . . . . .
C169 C 0.8868(5) 0.8118(8) -0.0460(4) 0.036(3) Uani 1 1 d . . . . .
C170 C 0.8639(4) 0.7349(8) -0.0813(4) 0.037(3) Uani 1 1 d . . . . .
C171 C 0.8070(5) 0.5431(9) -0.1588(4) 0.050(3) Uani 1 1 d . . . . .
H17P H 0.7765 0.4941 -0.1681 0.060 Uiso 1 1 calc R U . . .
H17Q H 0.7945 0.6077 -0.1762 0.060 Uiso 1 1 calc R U . . .
C172 C 0.8564(6) 0.5045(9) -0.1789(4) 0.063(4) Uani 1 1 d . . . . .
H17M H 0.8458 0.4945 -0.2165 0.095 Uiso 1 1 calc R U . . .
H17N H 0.8688 0.4403 -0.1620 0.095 Uiso 1 1 calc R U . . .
H17O H 0.8863 0.5539 -0.1710 0.095 Uiso 1 1 calc R U . . .
C173 C 0.7756(5) 0.3883(9) -0.0811(4) 0.042(3) Uani 1 1 d . . . . .
H17H H 0.7526 0.3939 -0.1165 0.051 Uiso 1 1 calc R U . . .
H17I H 0.7508 0.3774 -0.0569 0.051 Uiso 1 1 calc R U . . .
C174 C 0.8142(5) 0.2964(8) -0.0787(4) 0.046(3) Uani 1 1 d . . . . .
H17C H 0.7925 0.2369 -0.0924 0.069 Uiso 1 1 calc R U . . .
H17D H 0.8329 0.2840 -0.0426 0.069 Uiso 1 1 calc R U . . .
H17E H 0.8416 0.3098 -0.0996 0.069 Uiso 1 1 calc R U . . .
C175 C 0.8282(5) 0.3073(8) 0.1187(4) 0.042(3) Uani 1 1 d . . . . .
H17A H 0.8462 0.2602 0.1462 0.051 Uiso 1 1 calc R U . . .
H17B H 0.8234 0.2723 0.0849 0.051 Uiso 1 1 calc R U . . .
C176 C 0.7715(4) 0.3395(10) 0.1284(4) 0.051(3) Uani 1 1 d . . . . .
H17J H 0.7474 0.2804 0.1259 0.076 Uiso 1 1 calc R U . . .
H17K H 0.7550 0.3895 0.1024 0.076 Uiso 1 1 calc R U . . .
H17L H 0.7762 0.3690 0.1631 0.076 Uiso 1 1 calc R U . . .
C177 C 0.9269(5) 0.3794(8) 0.2094(4) 0.044(3) Uani 1 1 d . . . . .
H17F H 0.8968 0.3471 0.2227 0.053 Uiso 1 1 calc R U . . .
H17G H 0.9450 0.4290 0.2355 0.053 Uiso 1 1 calc R U . . .
C178 C 0.9692(6) 0.2981(10) 0.2017(5) 0.082(5) Uani 1 1 d . . . . .
H17V H 0.9830 0.2633 0.2347 0.122 Uiso 1 1 calc R U . . .
H17W H 0.9999 0.3304 0.1901 0.122 Uiso 1 1 calc R U . . .
H17X H 0.9514 0.2494 0.1756 0.122 Uiso 1 1 calc R U . . .
C179 C 1.0355(7) 0.7361(11) 0.2496(6) 0.098(7) Uani 1 1 d . . . . .
H17T H 1.0502 0.6666 0.2520 0.117 Uiso 1 1 calc R U . . .
H17U H 1.0665 0.7828 0.2621 0.117 Uiso 1 1 calc R U . . .
C180 C 0.9954(9) 0.7454(15) 0.2828(6) 0.141(10) Uani 1 1 d . . . . .
H18R H 1.0136 0.7318 0.3189 0.212 Uiso 1 1 calc R U . . .
H18S H 0.9656 0.6968 0.2717 0.212 Uiso 1 1 calc R U . . .
H18T H 0.9803 0.8139 0.2801 0.212 Uiso 1 1 calc R U . . .
C181 C 1.0315(5) 0.9475(8) 0.1880(5) 0.054(4) Uani 1 1 d . . . . .
H18P H 1.0478 0.9807 0.1611 0.064 Uiso 1 1 calc R U . . .
H18Q H 1.0614 0.9367 0.2189 0.064 Uiso 1 1 calc R U . . .
C182 C 0.9888(5) 1.0167(9) 0.2023(5) 0.058(4) Uani 1 1 d . . . . .
H18M H 1.0067 1.0780 0.2184 0.087 Uiso 1 1 calc R U . . .
H18N H 0.9704 0.9822 0.2268 0.087 Uiso 1 1 calc R U . . .
H18O H 0.9615 1.0346 0.1710 0.087 Uiso 1 1 calc R U . . .
C183 C 0.9269(5) 1.0717(8) 0.0009(4) 0.044(3) Uani 1 1 d . . . . .
H18E H 0.9230 1.1095 -0.0320 0.053 Uiso 1 1 calc R U . . .
H18F H 0.9655 1.0791 0.0200 0.053 Uiso 1 1 calc R U . . .
C184 C 0.8894(5) 1.1206(9) 0.0330(4) 0.049(3) Uani 1 1 d . . . . .
H18J H 0.9013 1.1902 0.0414 0.074 Uiso 1 1 calc R U . . .
H18K H 0.8915 1.0824 0.0652 0.074 Uiso 1 1 calc R U . . .
H18L H 0.8513 1.1205 0.0130 0.074 Uiso 1 1 calc R U . . .
C185 C 0.8573(6) 0.9833(9) -0.1001(4) 0.053(4) Uani 1 1 d . . . . .
H18C H 0.8551 0.9455 -0.1328 0.064 Uiso 1 1 calc R U . . .
H18D H 0.8774 1.0468 -0.1027 0.064 Uiso 1 1 calc R U . . .
C186 C 0.7986(5) 1.0084(9) -0.0939(4) 0.053(4) Uani 1 1 d . . . . .
H18G H 0.7795 1.0470 -0.1240 0.079 Uiso 1 1 calc R U . . .
H18H H 0.8005 1.0485 -0.0623 0.079 Uiso 1 1 calc R U . . .
H18I H 0.7785 0.9458 -0.0913 0.079 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Zn1 N1 158.5(3) . .
N3 Zn1 N4 90.9(3) . .
N1 Zn1 N4 85.5(3) . .
N3 Zn1 N2 85.4(3) . .
N1 Zn1 N2 90.5(3) . .
N4 Zn1 N2 159.4(3) . .
N3 Zn1 N1S 107.1(3) . .
N1 Zn1 N1S 94.4(3) . .
N4 Zn1 N1S 101.7(3) . .
N2 Zn1 N1S 98.8(3) . .
N52 Zn2 N54 158.6(3) . .
N52 Zn2 N53 87.1(3) . .
N54 Zn2 N53 89.2(3) . .
N52 Zn2 N51 90.1(3) . .
N54 Zn2 N51 87.4(3) . .
N53 Zn2 N51 163.3(3) . .
N52 Zn2 N3S 110.8(3) . .
N54 Zn2 N3S 90.2(3) . .
N53 Zn2 N3S 109.5(3) . .
N51 Zn2 N3S 86.8(3) . .
C4 N1 C1 107.0(8) . .
C4 N1 Zn1 122.7(6) . .
C1 N1 Zn1 130.0(7) . .
C1S N1S Zn1 126.4(6) . .
C1S N1S H1SA 105.7 . .
Zn1 N1S H1SA 105.7 . .
C1S N1S H1SC 105.7 . .
Zn1 N1S H1SC 105.7 . .
H1SA N1S H1SC 106.2 . .
C2S N2S H2SA 120.0 . .
C2S N2S H2SB 120.0 . .
H2SA N2S H2SB 120.0 . .
C7S N3S Zn2 124.7(6) . .
C7S N3S H3SA 106.1 . .
Zn2 N3S H3SA 106.1 . .
C7S N3S H3SD 106.1 . .
Zn2 N3S H3SD 106.1 . .
H3SA N3S H3SD 106.3 . .
N1S C1S C6S 110.2(9) . .
N1S C1S C2S 111.2(8) . .
C6S C1S C2S 113.6(9) . .
N1S C1S H1SB 107.1 . .
C6S C1S H1SB 107.1 . .
C2S C1S H1SB 107.1 . .
N2S C2S C3S 110.7(9) . .
N2S C2S C1S 114.6(9) . .
C3S C2S C1S 109.7(9) . .
N2S C2S H2SC 107.2 . .
C3S C2S H2SC 107.2 . .
C1S C2S H2SC 107.2 . .
C4S C3S C2S 111.7(10) . .
C4S C3S H3SB 109.3 . .
C2S C3S H3SB 109.3 . .
C4S C3S H3SC 109.3 . .
C2S C3S H3SC 109.3 . .
H3SB C3S H3SC 107.9 . .
C5S C4S C3S 111.8(10) . .
C5S C4S H4SA 109.3 . .
C3S C4S H4SA 109.3 . .
C5S C4S H4SB 109.3 . .
C3S C4S H4SB 109.3 . .
H4SA C4S H4SB 107.9 . .
C4S C5S C6S 110.8(10) . .
C4S C5S H5SA 109.5 . .
C6S C5S H5SA 109.5 . .
C4S C5S H5SB 109.5 . .
C6S C5S H5SB 109.5 . .
H5SA C5S H5SB 108.1 . .
C1S C6S C5S 109.5(9) . .
C1S C6S H6SA 109.8 . .
C5S C6S H6SA 109.8 . .
C1S C6S H6SB 109.8 . .
C5S C6S H6SB 109.8 . .
H6SA C6S H6SB 108.2 . .
C8S C7S N3S 109.8(8) . .
C8S C7S C7S 111.1(9) . 2_656
N3S C7S C7S 106.4(6) . 2_656
C8S C7S H7SA 108.8 . .
N3S C7S H7SA 107.2 . .
C7S C7S H7SA 113.3 2_656 .
C7S C8S C9S 105.8(10) . .
C7S C8S H8SA 110.6 . .
C9S C8S H8SA 110.6 . .
C7S C8S H8SB 110.6 . .
C9S C8S H8SB 110.6 . .
H8SA C8S H8SB 108.7 . .
C9S C9S C8S 111.4(11) 2_656 .
C9S C9S H9SA 109.1 2_656 .
C8S C9S H9SA 110.4 . .
C9S C9S H9SB 108.9 2_656 .
C8S C9S H9SB 110.7 . .
H9SA C9S H9SB 106.2 . .
C9 N2 C6 105.6(9) . .
C9 N2 Zn1 128.7(7) . .
C6 N2 Zn1 125.5(7) . .
C11 N3 C14 104.3(9) . .
C11 N3 Zn1 129.1(7) . .
C14 N3 Zn1 125.6(7) . .
C19 N4 C16 107.1(9) . .
C19 N4 Zn1 129.8(8) . .
C16 N4 Zn1 122.2(6) . .
C41 N5 C38 112.7(8) . .
C41 N5 H5A 123.6 . .
C38 N5 H5A 123.6 . .
C54 N51 C51 106.4(7) . .
C54 N51 Zn2 123.4(6) . .
C51 N51 Zn2 121.7(6) . .
C59 N52 C56 105.7(8) . .
C59 N52 Zn2 128.1(7) . .
C56 N52 Zn2 125.8(6) . .
C61 N53 C64 106.6(7) . .
C61 N53 Zn2 126.7(6) . .
C64 N53 Zn2 126.6(6) . .
C66 N54 C69 107.1(7) . .
C66 N54 Zn2 127.0(6) . .
C69 N54 Zn2 125.9(6) . .
N1 C1 C20 122.9(8) . .
N1 C1 C2 110.9(9) . .
C20 C1 C2 126.2(8) . .
C3 C2 C21 121.7(9) . .
C3 C2 C1 104.1(8) . .
C21 C2 C1 133.9(9) . .
C2 C3 C4 109.2(9) . .
C2 C3 C23 127.7(9) . .
C4 C3 C23 122.3(10) . .
N1 C4 C5 126.9(9) . .
N1 C4 C3 108.7(9) . .
C5 C4 C3 124.3(9) . .
C6 C5 C4 130.0(10) . .
C6 C5 H5B 115.0 . .
C4 C5 H5B 115.0 . .
C5 C6 N2 123.1(10) . .
C5 C6 C7 126.5(10) . .
N2 C6 C7 110.4(9) . .
C8 C7 C6 108.0(9) . .
C8 C7 C25 126.8(10) . .
C6 C7 C25 125.1(9) . .
C7 C8 C9 105.8(9) . .
C7 C8 C27 129.1(10) . .
C9 C8 C27 125.0(10) . .
N2 C9 C10 123.6(10) . .
N2 C9 C8 110.2(9) . .
C10 C9 C8 126.1(9) . .
C9 C10 C11 127.5(10) . .
C9 C10 H10A 116.2 . .
C11 C10 H10A 116.2 . .
N3 C11 C10 122.6(10) . .
N3 C11 C12 111.0(9) . .
C10 C11 C12 126.2(9) . .
C13 C12 C11 106.8(9) . .
C13 C12 C29 126.8(10) . .
C11 C12 C29 126.4(10) . .
C12 C13 C14 108.0(9) . .
C12 C13 C31 128.6(10) . .
C14 C13 C31 123.3(9) . .
C15 C14 N3 121.9(9) . .
C15 C14 C13 128.4(10) . .
N3 C14 C13 109.7(9) . .
C14 C15 C16 131.5(10) . .
C14 C15 H15A 114.3 . .
C16 C15 H15A 114.3 . .
N4 C16 C15 125.4(9) . .
N4 C16 C17 109.1(8) . .
C15 C16 C17 125.4(9) . .
C18 C17 C16 108.2(9) . .
C18 C17 C33 128.7(10) . .
C16 C17 C33 123.1(9) . .
C17 C18 C19 104.9(9) . .
C17 C18 C35 120.7(10) . .
C19 C18 C35 134.3(10) . .
N4 C19 C20 124.0(10) . .
N4 C19 C18 110.6(9) . .
C20 C19 C18 125.4(9) . .
C19 C20 C1 125.0(8) . .
C19 C20 C37 118.1(9) . .
C1 C20 C37 116.8(8) . .
C2 C21 C22 114.9(9) . .
C2 C21 H21A 108.5 . .
C22 C21 H21A 108.5 . .
C2 C21 H21B 108.5 . .
C22 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C3 113.4(10) . .
C24 C23 H23A 108.9 . .
C3 C23 H23A 108.9 . .
C24 C23 H23B 108.9 . .
C3 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C7 C25 C26 112.5(9) . .
C7 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
C7 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.8 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C8 111.6(14) . .
C28 C27 H27A 109.3 . .
C8 C27 H27A 109.3 . .
C28 C27 H27B 109.3 . .
C8 C27 H27B 109.3 . .
H27A C27 H27B 108.0 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C12 C29 C30 109.8(10) . .
C12 C29 H29A 109.7 . .
C30 C29 H29A 109.7 . .
C12 C29 H29B 109.7 . .
C30 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C13 C31 C32 109.5(10) . .
C13 C31 H31A 109.8 . .
C32 C31 H31A 109.8 . .
C13 C31 H31B 109.8 . .
C32 C31 H31B 109.8 . .
H31A C31 H31B 108.2 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C17 C33 C34 112.0(9) . .
C17 C33 H33A 109.2 . .
C34 C33 H33A 109.2 . .
C17 C33 H33B 109.2 . .
C34 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C18 C35 C36 111.4(10) . .
C18 C35 H35A 109.3 . .
C36 C35 H35A 109.3 . .
C18 C35 H35B 109.3 . .
C36 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C20 112.8(7) . .
C38 C37 H37A 109.0 . .
C20 C37 H37A 109.0 . .
C38 C37 H37B 109.0 . .
C20 C37 H37B 109.0 . .
H37A C37 H37B 107.8 . .
N5 C38 C39 105.6(9) . .
N5 C38 C37 123.5(8) . .
C39 C38 C37 130.9(8) . .
C38 C39 C40 107.3(8) . .
C38 C39 C43 124.3(9) . .
C40 C39 C43 128.4(9) . .
C41 C40 C39 107.2(9) . .
C41 C40 C45 126.4(10) . .
C39 C40 C45 126.3(8) . .
N5 C41 C40 107.2(9) . .
N5 C41 C42 123.8(8) . .
C40 C41 C42 129.0(9) . .
C41 C42 C70 113.4(8) . .
C41 C42 H42A 108.9 . .
C70 C42 H42A 108.9 . .
C41 C42 H42B 108.9 . .
C70 C42 H42B 108.9 . .
H42A C42 H42B 107.7 . .
C39 C43 C44 112.2(8) . .
C39 C43 H43A 109.2 . .
C44 C43 H43A 109.2 . .
C39 C43 H43B 109.2 . .
C44 C43 H43B 109.2 . .
H43A C43 H43B 107.9 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C40 C45 C46 113.9(8) . .
C40 C45 H45A 108.8 . .
C46 C45 H45A 108.8 . .
C40 C45 H45B 108.8 . .
C46 C45 H45B 108.8 . .
H45A C45 H45B 107.7 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N51 C51 C70 121.7(8) . .
N51 C51 C52 109.7(8) . .
C70 C51 C52 128.5(8) . .
C53 C52 C51 105.7(7) . .
C53 C52 C71 121.8(9) . .
C51 C52 C71 132.2(9) . .
C52 C53 C54 106.6(8) . .
C52 C53 C73 129.0(8) . .
C54 C53 C73 124.1(9) . .
N51 C54 C55 124.6(8) . .
N51 C54 C53 111.5(8) . .
C55 C54 C53 123.6(9) . .
C56 C55 C54 127.1(10) . .
C56 C55 H55A 116.4 . .
C54 C55 H55A 116.4 . .
N52 C56 C55 125.1(9) . .
N52 C56 C57 108.8(8) . .
C55 C56 C57 125.4(10) . .
C58 C57 C56 107.6(10) . .
C58 C57 C75 129.2(10) . .
C56 C57 C75 123.1(10) . .
C57 C58 C59 106.4(9) . .
C57 C58 C77 127.1(11) . .
C59 C58 C77 126.3(10) . .
N52 C59 C60 123.5(9) . .
N52 C59 C58 111.5(9) . .
C60 C59 C58 125.0(9) . .
C61 C60 C59 127.5(9) . .
C61 C60 H60A 116.2 . .
C59 C60 H60A 116.2 . .
C60 C61 N53 123.7(8) . .
C60 C61 C62 126.5(8) . .
N53 C61 C62 109.5(8) . .
C63 C62 C61 106.3(8) . .
C63 C62 C79 129.0(9) . .
C61 C62 C79 124.5(9) . .
C62 C63 C64 109.0(9) . .
C62 C63 C81 126.6(8) . .
C64 C63 C81 124.2(9) . .
C65 C64 N53 123.3(8) . .
C65 C64 C63 128.0(10) . .
N53 C64 C63 108.5(8) . .
C64 C65 C66 128.7(9) . .
C64 C65 H65A 115.7 . .
C66 C65 H65A 115.7 . .
N54 C66 C65 125.0(9) . .
N54 C66 C67 110.5(8) . .
C65 C66 C67 124.5(9) . .
C68 C67 C66 106.7(9) . .
C68 C67 C83 128.4(9) . .
C66 C67 C83 124.7(8) . .
C67 C68 C69 106.7(8) . .
C67 C68 C85 123.0(9) . .
C69 C68 C85 129.9(9) . .
N54 C69 C70 124.1(8) . .
N54 C69 C68 108.9(8) . .
C70 C69 C68 127.0(8) . .
C69 C70 C51 125.0(8) . .
C69 C70 C42 118.0(8) . .
C51 C70 C42 116.9(8) . .
C52 C71 C72 113.1(8) . .
C52 C71 H71A 109.0 . .
C72 C71 H71A 109.0 . .
C52 C71 H71B 109.0 . .
C72 C71 H71B 109.0 . .
H71A C71 H71B 107.8 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C53 C73 C74 111.7(9) . .
C53 C73 H73A 109.3 . .
C74 C73 H73A 109.3 . .
C53 C73 H73B 109.3 . .
C74 C73 H73B 109.3 . .
H73A C73 H73B 107.9 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C76 C75 C57 108.4(13) . .
C76 C75 H75A 110.0 . .
C57 C75 H75A 110.0 . .
C76 C75 H75B 110.0 . .
C57 C75 H75B 110.0 . .
H75A C75 H75B 108.4 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C58 C77 C78 112.8(11) . .
C58 C77 H77A 109.0 . .
C78 C77 H77A 109.0 . .
C58 C77 H77B 109.0 . .
C78 C77 H77B 109.0 . .
H77A C77 H77B 107.8 . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C62 C79 C80 111.3(9) . .
C62 C79 H79A 109.4 . .
C80 C79 H79A 109.4 . .
C62 C79 H79B 109.4 . .
C80 C79 H79B 109.4 . .
H79A C79 H79B 108.0 . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C82 C81 C63 111.5(9) . .
C82 C81 H81A 109.3 . .
C63 C81 H81A 109.3 . .
C82 C81 H81B 109.3 . .
C63 C81 H81B 109.3 . .
H81A C81 H81B 108.0 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C67 C83 C84 114.1(9) . .
C67 C83 H83A 108.7 . .
C84 C83 H83A 108.7 . .
C67 C83 H83B 108.7 . .
C84 C83 H83B 108.7 . .
H83A C83 H83B 107.6 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C68 C85 C86 110.9(8) . .
C68 C85 H85A 109.5 . .
C86 C85 H85A 109.5 . .
C68 C85 H85B 109.5 . .
C86 C85 H85B 109.5 . .
H85A C85 H85B 108.0 . .
C85 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
N101 Zn3 N102 90.4(3) . .
N101 Zn3 N104 86.8(3) . .
N102 Zn3 N104 161.5(3) . .
N101 Zn3 N103 160.0(3) . .
N102 Zn3 N103 86.4(3) . .
N104 Zn3 N103 89.9(3) . .
N101 Zn3 N4S 94.8(3) . .
N102 Zn3 N4S 101.3(4) . .
N104 Zn3 N4S 97.2(3) . .
N103 Zn3 N4S 105.2(3) . .
N152 Zn4 N153 87.4(3) . .
N152 Zn4 N151 90.3(3) . .
N153 Zn4 N151 163.5(3) . .
N152 Zn4 N154 160.7(3) . .
N153 Zn4 N154 91.2(3) . .
N151 Zn4 N154 85.6(3) . .
N152 Zn4 N6S 91.8(3) . .
N153 Zn4 N6S 81.3(3) . .
N151 Zn4 N6S 115.2(3) . .
N154 Zn4 N6S 107.0(3) . .
C10A N4S Zn3 133.7(14) . .
C10S N4S Zn3 106.4(11) . .
C10A N4S H4SC 97.6 . .
C10S N4S H4SC 111.5 . .
Zn3 N4S H4SC 111.1 . .
C10A N4S H4SD 94.3 . .
C10S N4S H4SD 111.4 . .
Zn3 N4S H4SD 111.0 . .
H4SC N4S H4SD 105.6 . .
C11S N5S H5SC 120.0 . .
C11S N5S H5SD 120.0 . .
H5SC N5S H5SD 120.0 . .
C15S C10S C11S 109(3) . .
C15S C10S N4S 120(3) . .
C11S C10S N4S 105.7(16) . .
C15S C10S H10B 107.2 . .
C11S C10S H10B 107.2 . .
N4S C10S H10B 107.2 . .
N5S C11S C10S 109.1(17) . .
N5S C11S C12S 121(2) . .
C10S C11S C12S 104(2) . .
N5S C11S H11C 107.3 . .
C10S C11S H11C 107.3 . .
C12S C11S H11C 107.3 . .
C13S C12S C11S 121(3) . .
C13S C12S H12A 107.1 . .
C11S C12S H12A 107.1 . .
C13S C12S H12V 107.1 . .
C11S C12S H12V 107.1 . .
H12A C12S H12V 106.8 . .
C12S C13S C14S 111(2) . .
C12S C13S H13U 109.5 . .
C14S C13S H13U 109.5 . .
C12S C13S H13V 109.5 . .
C14S C13S H13V 109.5 . .
H13U C13S H13V 108.1 . .
C15S C14S C13S 109(3) . .
C15S C14S H14L 109.9 . .
C13S C14S H14L 109.9 . .
C15S C14S H14M 109.9 . .
C13S C14S H14M 109.9 . .
H14L C14S H14M 108.3 . .
C10S C15S C14S 122(4) . .
C10S C15S H15B 106.9 . .
C14S C15S H15B 106.9 . .
C10S C15S H15C 106.9 . .
C14S C15S H15C 106.9 . .
H15B C15S H15C 106.7 . .
C11A N5SA H5SE 120.0 . .
C11A N5SA H5SF 120.0 . .
H5SE N5SA H5SF 120.0 . .
N4S C10A C15A 105.6(19) . .
N4S C10A C11A 109(2) . .
C15A C10A C11A 116(2) . .
N4S C10A H10E 108.6 . .
C15A C10A H10E 108.6 . .
C11A C10A H10E 108.6 . .
C12A C11A N5SA 117(2) . .
C12A C11A C10A 107(2) . .
N5SA C11A C10A 108(2) . .
C12A C11A H11D 108.2 . .
N5SA C11A H11D 108.2 . .
C10A C11A H11D 108.2 . .
C11A C12A C13A 115(2) . .
C11A C12A H12W 108.6 . .
C13A C12A H12W 108.6 . .
C11A C12A H12X 108.6 . .
C13A C12A H12X 108.6 . .
H12W C12A H12X 107.6 . .
C12A C13A C14A 110(3) . .
C12A C13A H13W 109.7 . .
C14A C13A H13W 109.7 . .
C12A C13A H13X 109.7 . .
C14A C13A H13X 109.7 . .
H13W C13A H13X 108.2 . .
C13A C14A C15A 107(3) . .
C13A C14A H14N 110.3 . .
C15A C14A H14N 110.3 . .
C13A C14A H14O 110.3 . .
C15A C14A H14O 110.3 . .
H14N C14A H14O 108.5 . .
C10A C15A C14A 110(2) . .
C10A C15A H15D 109.6 . .
C14A C15A H15D 109.7 . .
C10A C15A H15E 109.6 . .
C14A C15A H15E 109.6 . .
H15D C15A H15E 108.2 . .
C16S N6S Zn4 127.0(7) . .
C16S N6S H6SC 105.6 . .
Zn4 N6S H6SC 105.6 . .
C16S N6S H6SD 105.6 . .
Zn4 N6S H6SD 105.6 . .
H6SC N6S H6SD 106.1 . .
C104 N101 C101 106.2(8) . .
C104 N101 Zn3 124.6(6) . .
C101 N101 Zn3 128.8(7) . .
C106 N102 C109 105.5(8) . .
C106 N102 Zn3 125.5(6) . .
C109 N102 Zn3 128.8(7) . .
C111 N103 C114 106.8(8) . .
C111 N103 Zn3 126.9(7) . .
C114 N103 Zn3 125.5(7) . .
C116 N104 C119 106.7(8) . .
C116 N104 Zn3 123.1(6) . .
C119 N104 Zn3 129.2(7) . .
C138 N105 C141 112.4(8) . .
C138 N105 H10C 123.8 . .
C141 N105 H10C 123.8 . .
C154 N151 C151 107.5(8) . .
C154 N151 Zn4 123.1(6) . .
C151 N151 Zn4 126.6(7) . .
C159 N152 C156 106.0(8) . .
C159 N152 Zn4 125.5(7) . .
C156 N152 Zn4 127.1(6) . .
C161 N153 C164 105.3(9) . .
C161 N153 Zn4 126.1(7) . .
C164 N153 Zn4 127.4(7) . .
C169 N154 C166 106.8(9) . .
C169 N154 Zn4 129.5(7) . .
C166 N154 Zn4 123.2(7) . .
C16S C16S N6S 108.5(8) 2_755 .
C16S C16S C17S 110.6(8) 2_755 .
N6S C16S C17S 109.5(10) . .
C16S C16S H16A 114.0 2_755 .
N6S C16S H16A 108.2 . .
C17S C16S H16A 105.9 . .
C18S C17S C16S 109.6(10) . .
C18S C17S H17R 109.8 . .
C16S C17S H17R 109.8 . .
C18S C17S H17S 109.8 . .
C16S C17S H17S 109.8 . .
H17R C17S H17S 108.2 . .
C17S C18S C18S 111.1(8) . 2_755
C17S C18S H18A 110.3 . .
C18S C18S H18A 109.9 2_755 .
C17S C18S H18B 110.2 . .
C18S C18S H18B 109.6 2_755 .
H18A C18S H18B 105.6 . .
N101 C101 C120 123.3(9) . .
N101 C101 C102 108.3(9) . .
C120 C101 C102 128.1(9) . .
C103 C102 C101 107.1(9) . .
C103 C102 C121 121.9(9) . .
C101 C102 C121 131.0(9) . .
C102 C103 C104 107.3(9) . .
C102 C103 C123 129.3(9) . .
C104 C103 C123 123.3(9) . .
N101 C104 C105 126.1(9) . .
N101 C104 C103 111.1(8) . .
C105 C104 C103 122.8(9) . .
C104 C105 C106 127.1(10) . .
C104 C105 H10D 116.5 . .
C106 C105 H10D 116.5 . .
N102 C106 C105 125.4(10) . .
N102 C106 C107 110.6(9) . .
C105 C106 C107 124.1(10) . .
C108 C107 C106 106.5(10) . .
C108 C107 C125 128.2(10) . .
C106 C107 C125 125.2(9) . .
C107 C108 C109 106.2(9) . .
C107 C108 C127 130.0(11) . .
C109 C108 C127 123.7(10) . .
N102 C109 C110 123.1(10) . .
N102 C109 C108 111.2(9) . .
C110 C109 C108 125.5(10) . .
C109 C110 C111 126.7(10) . .
C109 C110 H11B 116.7 . .
C111 C110 H11B 116.7 . .
N103 C111 C110 125.3(10) . .
N103 C111 C112 110.6(9) . .
C110 C111 C112 124.1(10) . .
C113 C112 C111 105.5(9) . .
C113 C112 C129 126.6(10) . .
C111 C112 C129 127.9(10) . .
C112 C113 C114 106.4(9) . .
C112 C113 C131 126.9(9) . .
C114 C113 C131 126.7(10) . .
C115 C114 N103 124.1(9) . .
C115 C114 C113 125.2(9) . .
N103 C114 C113 110.7(9) . .
C114 C115 C116 129.2(10) . .
C114 C115 H11A 115.4 . .
C116 C115 H11A 115.4 . .
N104 C116 C115 126.1(9) . .
N104 C116 C117 108.7(9) . .
C115 C116 C117 125.2(10) . .
C118 C117 C116 108.8(9) . .
C118 C117 C133 127.5(10) . .
C116 C117 C133 123.5(9) . .
C117 C118 C119 105.6(9) . .
C117 C118 C135 120.7(10) . .
C119 C118 C135 133.7(9) . .
N104 C119 C120 122.8(9) . .
N104 C119 C118 110.2(8) . .
C120 C119 C118 127.0(9) . .
C101 C120 C119 125.9(9) . .
C101 C120 C137 117.3(9) . .
C119 C120 C137 116.7(9) . .
C102 C121 C122 113.2(9) . .
C102 C121 H12B 108.9 . .
C122 C121 H12B 108.9 . .
C102 C121 H12C 108.9 . .
C122 C121 H12C 108.9 . .
H12B C121 H12C 107.7 . .
C121 C122 H12H 109.5 . .
C121 C122 H12I 109.5 . .
H12H C122 H12I 109.5 . .
C121 C122 H12J 109.5 . .
H12H C122 H12J 109.5 . .
H12I C122 H12J 109.5 . .
C103 C123 C124 111.1(9) . .
C103 C123 H12F 109.4 . .
C124 C123 H12F 109.4 . .
C103 C123 H12G 109.4 . .
C124 C123 H12G 109.4 . .
H12F C123 H12G 108.0 . .
C123 C124 H12N 109.5 . .
C123 C124 H12O 109.5 . .
H12N C124 H12O 109.5 . .
C123 C124 H12P 109.5 . .
H12N C124 H12P 109.5 . .
H12O C124 H12P 109.5 . .
C107 C125 C126 112.3(9) . .
C107 C125 H12D 109.2 . .
C126 C125 H12D 109.2 . .
C107 C125 H12E 109.2 . .
C126 C125 H12E 109.2 . .
H12D C125 H12E 107.9 . .
C125 C126 H12K 109.5 . .
C125 C126 H12L 109.5 . .
H12K C126 H12L 109.5 . .
C125 C126 H12M 109.5 . .
H12K C126 H12M 109.5 . .
H12L C126 H12M 109.5 . .
C128 C127 C108 112.3(14) . .
C128 C127 H12Y 109.1 . .
C108 C127 H12Y 109.1 . .
C128 C127 H12Z 109.1 . .
C108 C127 H12Z 109.1 . .
H12Y C127 H12Z 107.9 . .
C127 C128 H12S 109.5 . .
C127 C128 H12T 109.5 . .
H12S C128 H12T 109.5 . .
C127 C128 H12U 109.5 . .
H12S C128 H12U 109.5 . .
H12T C128 H12U 109.5 . .
C130 C129 C112 110.7(11) . .
C130 C129 H12Q 109.5 . .
C112 C129 H12Q 109.5 . .
C130 C129 H12R 109.5 . .
C112 C129 H12R 109.5 . .
H12Q C129 H12R 108.1 . .
C129 C130 H13R 109.5 . .
C129 C130 H13S 109.5 . .
H13R C130 H13S 109.5 . .
C129 C130 H13T 109.5 . .
H13R C130 H13T 109.5 . .
H13S C130 H13T 109.5 . .
C113 C131 C132 111.7(9) . .
C113 C131 H13J 109.3 . .
C132 C131 H13J 109.3 . .
C113 C131 H13K 109.3 . .
C132 C131 H13K 109.3 . .
H13J C131 H13K 107.9 . .
C131 C132 H13L 109.5 . .
C131 C132 H13M 109.5 . .
H13L C132 H13M 109.5 . .
C131 C132 H13N 109.5 . .
H13L C132 H13N 109.5 . .
H13M C132 H13N 109.5 . .
C117 C133 C134 113.2(9) . .
C117 C133 H13F 108.9 . .
C134 C133 H13F 108.9 . .
C117 C133 H13G 108.9 . .
C134 C133 H13G 108.9 . .
H13F C133 H13G 107.7 . .
C133 C134 H13C 109.5 . .
C133 C134 H13D 109.5 . .
H13C C134 H13D 109.5 . .
C133 C134 H13E 109.5 . .
H13C C134 H13E 109.5 . .
H13D C134 H13E 109.5 . .
C118 C135 C136 112.6(10) . .
C118 C135 H13H 109.1 . .
C136 C135 H13H 109.1 . .
C118 C135 H13I 109.1 . .
C136 C135 H13I 109.1 . .
H13H C135 H13I 107.8 . .
C135 C136 H13O 109.5 . .
C135 C136 H13P 109.5 . .
H13O C136 H13P 109.5 . .
C135 C136 H13Q 109.5 . .
H13O C136 H13Q 109.5 . .
H13P C136 H13Q 109.5 . .
C138 C137 C120 113.6(9) . .
C138 C137 H13A 108.9 . .
C120 C137 H13A 108.9 . .
C138 C137 H13B 108.9 . .
C120 C137 H13B 108.9 . .
H13A C137 H13B 107.7 . .
N105 C138 C139 105.9(10) . .
N105 C138 C137 125.4(9) . .
C139 C138 C137 128.7(11) . .
C138 C139 C140 107.1(9) . .
C138 C139 C143 123.6(11) . .
C140 C139 C143 129.3(9) . .
C141 C140 C139 109.3(9) . .
C141 C140 C145 125.2(11) . .
C139 C140 C145 125.4(9) . .
C140 C141 N105 105.2(10) . .
C140 C141 C142 131.7(10) . .
N105 C141 C142 123.0(9) . .
C170 C142 C141 116.7(9) . .
C170 C142 H14A 108.1 . .
C141 C142 H14A 108.1 . .
C170 C142 H14P 108.1 . .
C141 C142 H14P 108.1 . .
H14A C142 H14P 107.3 . .
C139 C143 C144 113.4(9) . .
C139 C143 H14B 108.9 . .
C144 C143 H14B 108.9 . .
C139 C143 H14C 108.9 . .
C144 C143 H14C 108.9 . .
H14B C143 H14C 107.7 . .
C143 C144 H14F 109.5 . .
C143 C144 H14G 109.5 . .
H14F C144 H14G 109.5 . .
C143 C144 H14H 109.5 . .
H14F C144 H14H 109.5 . .
H14G C144 H14H 109.5 . .
C146 C145 C140 110.4(9) . .
C146 C145 H14D 109.6 . .
C140 C145 H14D 109.6 . .
C146 C145 H14E 109.6 . .
C140 C145 H14E 109.6 . .
H14D C145 H14E 108.1 . .
C145 C146 H14I 109.5 . .
C145 C146 H14J 109.5 . .
H14I C146 H14J 109.5 . .
C145 C146 H14K 109.5 . .
H14I C146 H14K 109.5 . .
H14J C146 H14K 109.5 . .
N151 C151 C170 122.6(9) . .
N151 C151 C152 109.0(8) . .
C170 C151 C152 128.0(9) . .
C153 C152 C151 106.4(8) . .
C153 C152 C171 120.6(9) . .
C151 C152 C171 132.8(10) . .
C152 C153 C154 107.7(9) . .
C152 C153 C173 128.8(9) . .
C154 C153 C173 123.5(9) . .
C155 C154 N151 125.8(9) . .
C155 C154 C153 124.8(10) . .
N151 C154 C153 109.2(9) . .
C156 C155 C154 128.8(10) . .
C156 C155 H15F 115.6 . .
C154 C155 H15F 115.6 . .
C155 C156 N152 123.4(9) . .
C155 C156 C157 125.1(10) . .
N152 C156 C157 111.2(8) . .
C158 C157 C156 107.3(9) . .
C158 C157 C175 125.8(9) . .
C156 C157 C175 126.9(8) . .
C157 C158 C159 105.0(9) . .
C157 C158 C177 128.4(10) . .
C159 C158 C177 126.3(9) . .
N152 C159 C160 124.6(10) . .
N152 C159 C158 110.4(9) . .
C160 C159 C158 124.9(9) . .
C161 C160 C159 126.4(10) . .
C161 C160 H16C 116.8 . .
C159 C160 H16C 116.8 . .
N153 C161 C160 123.6(9) . .
N153 C161 C162 109.4(10) . .
C160 C161 C162 126.7(10) . .
C163 C162 C161 108.1(10) . .
C163 C162 C179 129.4(11) . .
C161 C162 C179 122.3(11) . .
C162 C163 C164 105.9(10) . .
C162 C163 C181 128.6(10) . .
C164 C163 C181 125.4(10) . .
C165 C164 N153 122.2(10) . .
C165 C164 C163 126.5(10) . .
N153 C164 C163 111.3(9) . .
C164 C165 C166 129.3(10) . .
C164 C165 H16D 115.3 . .
C166 C165 H16D 115.3 . .
N154 C166 C165 125.6(9) . .
N154 C166 C167 109.3(9) . .
C165 C166 C167 125.2(10) . .
C168 C167 C166 108.2(10) . .
C168 C167 C183 128.8(10) . .
C166 C167 C183 123.0(10) . .
C167 C168 C169 106.8(9) . .
C167 C168 C185 122.7(10) . .
C169 C168 C185 129.3(10) . .
N154 C169 C170 122.7(9) . .
N154 C169 C168 108.9(9) . .
C170 C169 C168 128.4(10) . .
C169 C170 C151 124.8(9) . .
C169 C170 C142 117.7(9) . .
C151 C170 C142 117.5(9) . .
C172 C171 C152 112.7(10) . .
C172 C171 H17P 109.1 . .
C152 C171 H17P 109.1 . .
C172 C171 H17Q 109.1 . .
C152 C171 H17Q 109.1 . .
H17P C171 H17Q 107.8 . .
C171 C172 H17M 109.5 . .
C171 C172 H17N 109.5 . .
H17M C172 H17N 109.5 . .
C171 C172 H17O 109.5 . .
H17M C172 H17O 109.5 . .
H17N C172 H17O 109.5 . .
C153 C173 C174 112.7(9) . .
C153 C173 H17H 109.0 . .
C174 C173 H17H 109.0 . .
C153 C173 H17I 109.0 . .
C174 C173 H17I 109.0 . .
H17H C173 H17I 107.8 . .
C173 C174 H17C 109.5 . .
C173 C174 H17D 109.5 . .
H17C C174 H17D 109.5 . .
C173 C174 H17E 109.5 . .
H17C C174 H17E 109.5 . .
H17D C174 H17E 109.5 . .
C157 C175 C176 108.9(10) . .
C157 C175 H17A 109.9 . .
C176 C175 H17A 109.9 . .
C157 C175 H17B 109.9 . .
C176 C175 H17B 109.9 . .
H17A C175 H17B 108.3 . .
C175 C176 H17J 109.5 . .
C175 C176 H17K 109.5 . .
H17J C176 H17K 109.5 . .
C175 C176 H17L 109.5 . .
H17J C176 H17L 109.5 . .
H17K C176 H17L 109.5 . .
C158 C177 C178 111.3(10) . .
C158 C177 H17F 109.4 . .
C178 C177 H17F 109.4 . .
C158 C177 H17G 109.4 . .
C178 C177 H17G 109.4 . .
H17F C177 H17G 108.0 . .
C177 C178 H17V 109.5 . .
C177 C178 H17W 109.5 . .
H17V C178 H17W 109.5 . .
C177 C178 H17X 109.5 . .
H17V C178 H17X 109.5 . .
H17W C178 H17X 109.5 . .
C180 C179 C162 111.6(15) . .
C180 C179 H17T 109.3 . .
C162 C179 H17T 109.3 . .
C180 C179 H17U 109.3 . .
C162 C179 H17U 109.3 . .
H17T C179 H17U 108.0 . .
C179 C180 H18R 109.5 . .
C179 C180 H18S 109.5 . .
H18R C180 H18S 109.5 . .
C179 C180 H18T 109.5 . .
H18R C180 H18T 109.5 . .
H18S C180 H18T 109.5 . .
C163 C181 C182 112.8(10) . .
C163 C181 H18P 109.0 . .
C182 C181 H18P 109.0 . .
C163 C181 H18Q 109.0 . .
C182 C181 H18Q 109.0 . .
H18P C181 H18Q 107.8 . .
C181 C182 H18M 109.5 . .
C181 C182 H18N 109.5 . .
H18M C182 H18N 109.5 . .
C181 C182 H18O 109.5 . .
H18M C182 H18O 109.5 . .
H18N C182 H18O 109.5 . .
C167 C183 C184 115.6(10) . .
C167 C183 H18E 108.4 . .
C184 C183 H18E 108.4 . .
C167 C183 H18F 108.4 . .
C184 C183 H18F 108.4 . .
H18E C183 H18F 107.4 . .
C183 C184 H18J 109.5 . .
C183 C184 H18K 109.5 . .
H18J C184 H18K 109.5 . .
C183 C184 H18L 109.5 . .
H18J C184 H18L 109.5 . .
H18K C184 H18L 109.5 . .
C168 C185 C186 112.4(9) . .
C168 C185 H18C 109.1 . .
C186 C185 H18C 109.1 . .
C168 C185 H18D 109.1 . .
C186 C185 H18D 109.1 . .
H18C C185 H18D 107.9 . .
C185 C186 H18G 109.5 . .
C185 C186 H18H 109.5 . .
H18G C186 H18H 109.5 . .
C185 C186 H18I 109.5 . .
H18G C186 H18I 109.5 . .
H18H C186 H18I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.067(8) .
Zn1 N1 2.085(8) .
Zn1 N4 2.087(8) .
Zn1 N2 2.092(9) .
Zn1 N1S 2.158(8) .
Zn2 N52 2.047(8) .
Zn2 N54 2.056(7) .
Zn2 N53 2.083(7) .
Zn2 N51 2.093(7) .
Zn2 N3S 2.165(8) .
N1 C4 1.374(12) .
N1 C1 1.375(11) .
N1S C1S 1.483(12) .
N1S H1SA 0.9100 .
N1S H1SC 0.9100 .
N2S C2S 1.440(12) .
N2S H2SA 0.8800 .
N2S H2SB 0.8800 .
N3S C7S 1.512(12) .
N3S H3SA 0.9100 .
N3S H3SD 0.9100 .
C1S C6S 1.522(14) .
C1S C2S 1.536(15) .
C1S H1SB 1.0000 .
C2S C3S 1.532(14) .
C2S H2SC 1.0000 .
C3S C4S 1.518(15) .
C3S H3SB 0.9900 .
C3S H3SC 0.9900 .
C4S C5S 1.491(18) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C5S C6S 1.562(15) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7S C8S 1.485(15) .
C7S C7S 1.53(2) 2_656
C7S H7SA 0.9879 .
C8S C9S 1.587(19) .
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
C9S C9S 1.39(3) 2_656
C9S H9SA 0.9780 .
C9S H9SB 0.9641 .
N2 C9 1.366(12) .
N2 C6 1.382(13) .
N3 C11 1.377(12) .
N3 C14 1.407(12) .
N4 C19 1.356(11) .
N4 C16 1.378(12) .
N5 C41 1.344(12) .
N5 C38 1.355(11) .
N5 H5A 0.8800 .
N51 C54 1.346(11) .
N51 C51 1.377(10) .
N52 C59 1.363(11) .
N52 C56 1.375(12) .
N53 C61 1.380(11) .
N53 C64 1.403(12) .
N54 C66 1.360(12) .
N54 C69 1.371(11) .
C1 C20 1.445(13) .
C1 C2 1.492(13) .
C2 C3 1.362(14) .
C2 C21 1.479(13) .
C3 C4 1.472(13) .
C3 C23 1.508(14) .
C4 C5 1.375(13) .
C5 C6 1.372(13) .
C5 H5B 0.9500 .
C6 C7 1.428(13) .
C7 C8 1.346(14) .
C7 C25 1.493(14) .
C8 C9 1.468(15) .
C8 C27 1.516(14) .
C9 C10 1.378(14) .
C10 C11 1.399(14) .
C10 H10A 0.9500 .
C11 C12 1.444(14) .
C12 C13 1.337(14) .
C12 C29 1.510(13) .
C13 C14 1.436(13) .
C13 C31 1.515(14) .
C14 C15 1.354(13) .
C15 C16 1.396(13) .
C15 H15A 0.9500 .
C16 C17 1.455(13) .
C17 C18 1.362(13) .
C17 C33 1.504(14) .
C18 C19 1.479(14) .
C18 C35 1.496(13) .
C19 C20 1.429(13) .
C20 C37 1.525(12) .
C21 C22 1.525(13) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.501(15) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.525(15) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.442(19) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.581(17) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.518(18) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.532(14) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.535(15) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.504(14) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.396(13) .
C39 C40 1.427(13) .
C39 C43 1.504(12) .
C40 C41 1.371(12) .
C40 C45 1.500(13) .
C41 C42 1.495(13) .
C42 C70 1.528(12) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.538(13) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.552(14) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C51 C70 1.439(13) .
C51 C52 1.458(12) .
C52 C53 1.376(13) .
C52 C71 1.512(12) .
C53 C54 1.432(12) .
C53 C73 1.502(13) .
C54 C55 1.413(12) .
C55 C56 1.382(12) .
C55 H55A 0.9500 .
C56 C57 1.491(13) .
C57 C58 1.317(14) .
C57 C75 1.529(17) .
C58 C59 1.460(15) .
C58 C77 1.505(14) .
C59 C60 1.395(14) .
C60 C61 1.377(14) .
C60 H60A 0.9500 .
C61 C62 1.464(12) .
C62 C63 1.351(13) .
C62 C79 1.508(12) .
C63 C64 1.436(12) .
C63 C81 1.532(14) .
C64 C65 1.367(13) .
C65 C66 1.403(12) .
C65 H65A 0.9500 .
C66 C67 1.437(13) .
C67 C68 1.365(12) .
C67 C83 1.504(13) .
C68 C69 1.463(13) .
C68 C85 1.510(12) .
C69 C70 1.417(13) .
C71 C72 1.539(14) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.519(14) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.404(18) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 C78 1.532(19) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 C80 1.527(15) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C82 1.526(14) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 C84 1.512(13) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 C86 1.533(14) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
Zn3 N101 2.063(7) .
Zn3 N102 2.066(8) .
Zn3 N104 2.071(8) .
Zn3 N103 2.099(8) .
Zn3 N4S 2.122(9) .
Zn4 N152 2.039(9) .
Zn4 N153 2.052(9) .
Zn4 N151 2.069(8) .
Zn4 N154 2.079(9) .
Zn4 N6S 2.240(9) .
N4S C10A 1.44(3) .
N4S C10S 1.56(2) .
N4S H4SC 0.9186 .
N4S H4SD 0.9194 .
N5S C11S 1.45(2) .
N5S H5SC 0.8800 .
N5S H5SD 0.8800 .
C10S C15S 1.40(5) .
C10S C11S 1.56(3) .
C10S H10B 1.0000 .
C11S C12S 1.59(5) .
C11S H11C 1.0000 .
C12S C13S 1.36(5) .
C12S H12A 0.9900 .
C12S H12V 0.9900 .
C13S C14S 1.50(3) .
C13S H13U 0.9900 .
C13S H13V 0.9900 .
C14S C15S 1.47(5) .
C14S H14L 0.9900 .
C14S H14M 0.9900 .
C15S H15B 0.9900 .
C15S H15C 0.9900 .
N5SA C11A 1.48(4) .
N5SA H5SE 0.8800 .
N5SA H5SF 0.8800 .
C10A C15A 1.55(4) .
C10A C11A 1.58(4) .
C10A H10E 1.0000 .
C11A C12A 1.44(4) .
C11A H11D 1.0000 .
C12A C13A 1.57(4) .
C12A H12W 0.9900 .
C12A H12X 0.9900 .
C13A C14A 1.57(5) .
C13A H13W 0.9900 .
C13A H13X 0.9900 .
C14A C15A 1.61(5) .
C14A H14N 0.9900 .
C14A H14O 0.9900 .
C15A H15D 0.9900 .
C15A H15E 0.9900 .
N6S C16S 1.493(14) .
N6S H6SC 0.9100 .
N6S H6SD 0.9100 .
N101 C104 1.370(12) .
N101 C101 1.398(11) .
N102 C106 1.359(12) .
N102 C109 1.379(12) .
N103 C111 1.355(12) .
N103 C114 1.365(12) .
N104 C116 1.386(13) .
N104 C119 1.387(11) .
N105 C138 1.374(14) .
N105 C141 1.405(13) .
N105 H10C 0.8800 .
N151 C154 1.383(13) .
N151 C151 1.383(11) .
N152 C159 1.376(12) .
N152 C156 1.380(13) .
N153 C161 1.374(13) .
N153 C164 1.385(13) .
N154 C169 1.356(12) .
N154 C166 1.388(13) .
C16S C16S 1.44(2) 2_755
C16S C17S 1.523(16) .
C16S H16A 0.9840 .
C17S C18S 1.506(16) .
C17S H17R 0.9900 .
C17S H17S 0.9900 .
C18S C18S 1.51(2) 2_755
C18S H18A 0.9814 .
C18S H18B 0.9698 .
C101 C120 1.427(14) .
C101 C102 1.480(13) .
C102 C103 1.350(14) .
C102 C121 1.547(12) .
C103 C104 1.439(13) .
C103 C123 1.519(14) .
C104 C105 1.389(13) .
C105 C106 1.391(13) .
C105 H10D 0.9500 .
C106 C107 1.473(14) .
C107 C108 1.357(14) .
C107 C125 1.507(15) .
C108 C109 1.450(15) .
C108 C127 1.512(15) .
C109 C110 1.394(14) .
C110 C111 1.395(15) .
C110 H11B 0.9500 .
C111 C112 1.467(14) .
C112 C113 1.384(14) .
C112 C129 1.499(13) .
C113 C114 1.447(13) .
C113 C131 1.507(14) .
C114 C115 1.361(13) .
C115 C116 1.386(13) .
C115 H11A 0.9500 .
C116 C117 1.448(14) .
C117 C118 1.368(14) .
C117 C133 1.508(14) .
C118 C119 1.456(13) .
C118 C135 1.511(13) .
C119 C120 1.435(13) .
C120 C137 1.528(13) .
C121 C122 1.550(13) .
C121 H12B 0.9900 .
C121 H12C 0.9900 .
C122 H12H 0.9800 .
C122 H12I 0.9800 .
C122 H12J 0.9800 .
C123 C124 1.554(14) .
C123 H12F 0.9900 .
C123 H12G 0.9900 .
C124 H12N 0.9800 .
C124 H12O 0.9800 .
C124 H12P 0.9800 .
C125 C126 1.552(14) .
C125 H12D 0.9900 .
C125 H12E 0.9900 .
C126 H12K 0.9800 .
C126 H12L 0.9800 .
C126 H12M 0.9800 .
C127 C128 1.38(2) .
C127 H12Y 0.9900 .
C127 H12Z 0.9900 .
C128 H12S 0.9800 .
C128 H12T 0.9800 .
C128 H12U 0.9800 .
C129 C130 1.478(17) .
C129 H12Q 0.9900 .
C129 H12R 0.9900 .
C130 H13R 0.9800 .
C130 H13S 0.9800 .
C130 H13T 0.9800 .
C131 C132 1.543(15) .
C131 H13J 0.9900 .
C131 H13K 0.9900 .
C132 H13L 0.9800 .
C132 H13M 0.9800 .
C132 H13N 0.9800 .
C133 C134 1.528(14) .
C133 H13F 0.9900 .
C133 H13G 0.9900 .
C134 H13C 0.9800 .
C134 H13D 0.9800 .
C134 H13E 0.9800 .
C135 C136 1.530(14) .
C135 H13H 0.9900 .
C135 H13I 0.9900 .
C136 H13O 0.9800 .
C136 H13P 0.9800 .
C136 H13Q 0.9800 .
C137 C138 1.496(15) .
C137 H13A 0.9900 .
C137 H13B 0.9900 .
C138 C139 1.411(13) .
C139 C140 1.436(15) .
C139 C143 1.496(14) .
C140 C141 1.379(13) .
C140 C145 1.523(13) .
C141 C142 1.496(14) .
C142 C170 1.489(13) .
C142 H14A 0.9900 .
C142 H14P 0.9900 .
C143 C144 1.523(14) .
C143 H14B 0.9900 .
C143 H14C 0.9900 .
C144 H14F 0.9800 .
C144 H14G 0.9800 .
C144 H14H 0.9800 .
C145 C146 1.516(14) .
C145 H14D 0.9900 .
C145 H14E 0.9900 .
C146 H14I 0.9800 .
C146 H14J 0.9800 .
C146 H14K 0.9800 .
C151 C170 1.420(14) .
C151 C152 1.449(13) .
C152 C153 1.384(13) .
C152 C171 1.534(13) .
C153 C154 1.431(13) .
C153 C173 1.513(14) .
C154 C155 1.378(13) .
C155 C156 1.363(12) .
C155 H15F 0.9500 .
C156 C157 1.431(13) .
C157 C158 1.390(13) .
C157 C175 1.491(14) .
C158 C159 1.479(14) .
C158 C177 1.483(14) .
C159 C160 1.393(14) .
C160 C161 1.380(15) .
C160 H16C 0.9500 .
C161 C162 1.460(14) .
C162 C163 1.345(15) .
C162 C179 1.510(17) .
C163 C164 1.442(14) .
C163 C181 1.493(14) .
C164 C165 1.380(14) .
C165 C166 1.416(14) .
C165 H16D 0.9500 .
C166 C167 1.435(14) .
C167 C168 1.328(14) .
C167 C183 1.493(15) .
C168 C169 1.480(14) .
C168 C185 1.511(15) .
C169 C170 1.417(14) .
C171 C172 1.526(16) .
C171 H17P 0.9900 .
C171 H17Q 0.9900 .
C172 H17M 0.9800 .
C172 H17N 0.9800 .
C172 H17O 0.9800 .
C173 C174 1.544(15) .
C173 H17H 0.9900 .
C173 H17I 0.9900 .
C174 H17C 0.9800 .
C174 H17D 0.9800 .
C174 H17E 0.9800 .
C175 C176 1.545(15) .
C175 H17A 0.9900 .
C175 H17B 0.9900 .
C176 H17J 0.9800 .
C176 H17K 0.9800 .
C176 H17L 0.9800 .
C177 C178 1.549(16) .
C177 H17F 0.9900 .
C177 H17G 0.9900 .
C178 H17V 0.9800 .
C178 H17W 0.9800 .
C178 H17X 0.9800 .
C179 C180 1.47(2) .
C179 H17T 0.9900 .
C179 H17U 0.9900 .
C180 H18R 0.9800 .
C180 H18S 0.9800 .
C180 H18T 0.9800 .
C181 C182 1.513(16) .
C181 H18P 0.9900 .
C181 H18Q 0.9900 .
C182 H18M 0.9800 .
C182 H18N 0.9800 .
C182 H18O 0.9800 .
C183 C184 1.531(15) .
C183 H18E 0.9900 .
C183 H18F 0.9900 .
C184 H18J 0.9800 .
C184 H18K 0.9800 .
C184 H18L 0.9800 .
C185 C186 1.539(16) .
C185 H18C 0.9900 .
C185 H18D 0.9900 .
C186 H18G 0.9800 .
C186 H18H 0.9800 .
C186 H18I 0.9800 .
