#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005314.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_7005314
loop_
_publ_author_name
'Riis-Johannessen, T'
'Harding, Lindsay P.'
'Jeffery, John C.'
'Moon, Ryan'
'Rice, Craig R.'
_publ_section_title
;
 Allosteric deprogramming of a trinuclear heterometallic helicate.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1577
_journal_page_last               1587
_journal_paper_doi               10.1039/b700539c
_journal_year                    2007
_chemical_formula_sum            'C122 H119 Cl6.5 Cu2 N23 O43 S8 Zn2'
_chemical_formula_weight         3340.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.39(3)
_cell_angle_beta                 108.43(3)
_cell_angle_gamma                119.51(3)
_cell_formula_units_Z            2
_cell_length_a                   19.657(4)
_cell_length_b                   19.758(4)
_cell_length_c                   23.241(5)
_cell_measurement_reflns_used    7892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.767
_cell_measurement_theta_min      4.385
_cell_volume                     7152(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'frames each covering 0.3° inω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            67789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.833256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3425
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.373
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1676
_refine_ls_number_reflns         25187
_refine_ls_number_restraints     738
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1594P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2704
_reflns_number_gt                15881
_reflns_number_total             25187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700539c.txt
_cod_data_source_block           craig24m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7152(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C122 H119 Cl6.50 Cu2 N23 O43 S8 Zn2'
_cod_database_code               7005314
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.03445(6) 0.81955(6) 0.33809(4) 0.0537(3) Uani 1 1 d . . .
Zn2 Zn 0.35167(5) 0.28665(5) 0.20901(4) 0.0401(2) Uani 1 1 d . . .
Cu1 Cu 0.17145(5) 0.63474(5) 0.30719(4) 0.0379(2) Uani 1 1 d . . .
Cu2 Cu 0.24923(5) 0.51365(5) 0.26849(4) 0.0402(2) Uani 1 1 d . . .
N11 N 0.0363(4) 0.9321(4) 0.3106(3) 0.0500(15) Uani 1 1 d . . .
C12 C 0.0809(4) 0.9983(5) 0.3603(4) 0.0516(18) Uani 1 1 d . . .
C13 C 0.0835(5) 1.0697(5) 0.3535(4) 0.062(2) Uani 1 1 d . . .
H13 H 0.1132 1.1145 0.3884 0.074 Uiso 1 1 calc R . .
C14 C 0.0421(5) 1.0729(6) 0.2949(4) 0.067(2) Uani 1 1 d . . .
H14 H 0.0442 1.1199 0.2896 0.081 Uiso 1 1 calc R . .
C15 C -0.0026(5) 1.0053(5) 0.2443(4) 0.0561(19) Uani 1 1 d . . .
H15 H -0.0314 1.0055 0.2040 0.067 Uiso 1 1 calc R . .
C16 C -0.0036(5) 0.9368(5) 0.2549(4) 0.0553(19) Uani 1 1 d . . .
H16 H -0.0345 0.8911 0.2206 0.066 Uiso 1 1 calc R . .
N21 N 0.1033(4) 0.9141(4) 0.4206(3) 0.0513(15) Uani 1 1 d . . .
C22 C 0.1384(5) 0.8981(5) 0.4742(4) 0.0538(19) Uani 1 1 d . . .
C23 C 0.1994(5) 0.9617(6) 0.5312(4) 0.068(2) Uani 1 1 d . . .
H23 H 0.2238 0.9514 0.5680 0.082 Uiso 1 1 calc R . .
C24 C 0.2210(5) 1.0396(6) 0.5298(4) 0.069(2) Uani 1 1 d . . .
H24 H 0.2614 1.0825 0.5662 0.083 Uiso 1 1 calc R . .
C25 C 0.1835(5) 1.0545(5) 0.4752(4) 0.063(2) Uani 1 1 d . . .
H25 H 0.1980 1.1069 0.4748 0.076 Uiso 1 1 calc R . .
C26 C 0.1234(5) 0.9894(5) 0.4206(4) 0.057(2) Uani 1 1 d . . .
N31 N 0.0558(4) 0.7610(4) 0.4084(3) 0.0543(16) Uani 1 1 d . . .
C32 C 0.1058(5) 0.8125(6) 0.4649(4) 0.060(2) Uani 1 1 d . . .
S33 S 0.12471(15) 0.76927(16) 0.52417(10) 0.0699(6) Uani 1 1 d . . .
C34 C 0.0631(6) 0.6770(6) 0.4704(4) 0.066(2) Uani 1 1 d . . .
H34 H 0.0523 0.6288 0.4801 0.079 Uiso 1 1 calc R . .
C35 C 0.0313(5) 0.6831(5) 0.4103(4) 0.058(2) Uani 1 1 d . . .
C36 C -0.0296(5) 0.6135(5) 0.3513(4) 0.058(2) Uani 1 1 d . . .
H36A H -0.0319 0.5650 0.3588 0.070 Uiso 1 1 calc R . .
H36B H -0.0867 0.6030 0.3384 0.070 Uiso 1 1 calc R . .
O37 O 0.0005(3) 0.6349(3) 0.3037(2) 0.0528(12) Uani 1 1 d . . .
N41 N 0.0844(3) 0.6288(3) 0.2277(2) 0.0362(12) Uani 1 1 d . . .
C42 C 0.1140(4) 0.6470(4) 0.1845(3) 0.0362(14) Uani 1 1 d . . .
S43 S 0.03701(11) 0.62412(11) 0.11120(8) 0.0453(4) Uani 1 1 d . . .
C44 C -0.0390(4) 0.5873(4) 0.1421(3) 0.0452(16) Uani 1 1 d . . .
H44 H -0.0970 0.5655 0.1191 0.054 Uiso 1 1 calc R . .
C45 C -0.0033(4) 0.5944(4) 0.2045(3) 0.0380(15) Uani 1 1 d . . .
C46 C -0.0470(4) 0.5695(4) 0.2478(3) 0.0453(16) Uani 1 1 d . . .
H46A H -0.1050 0.5566 0.2279 0.054 Uiso 1 1 calc R . .
H46B H -0.0497 0.5217 0.2579 0.054 Uiso 1 1 calc R . .
N51 N 0.2469(3) 0.6786(3) 0.2576(3) 0.0363(12) Uani 1 1 d . . .
C52 C 0.3304(4) 0.7066(4) 0.2770(3) 0.0406(15) Uani 1 1 d . . .
C53 C 0.3748(4) 0.7389(4) 0.2393(3) 0.0425(16) Uani 1 1 d . . .
C54 C 0.3329(4) 0.7426(4) 0.1820(4) 0.0464(17) Uani 1 1 d . . .
H54 H 0.3618 0.7644 0.1566 0.056 Uiso 1 1 calc R . .
C55 C 0.2470(4) 0.7140(4) 0.1617(3) 0.0431(16) Uani 1 1 d . . .
H55 H 0.2176 0.7165 0.1226 0.052 Uiso 1 1 calc R . .
C56 C 0.2053(4) 0.6815(3) 0.2000(3) 0.0336(14) Uani 1 1 d . . .
N61 N 0.3325(3) 0.6202(3) 0.3437(3) 0.0400(13) Uani 1 1 d . . .
C62 C 0.3679(4) 0.6947(4) 0.3400(3) 0.0414(16) Uani 1 1 d . . .
C63 C 0.4354(4) 0.7625(5) 0.3928(3) 0.0487(18) Uani 1 1 d . . .
C64 C 0.4598(4) 0.7456(5) 0.4501(4) 0.055(2) Uani 1 1 d . . .
H64 H 0.5025 0.7876 0.4865 0.066 Uiso 1 1 calc R . .
C65 C 0.4209(4) 0.6675(5) 0.4529(3) 0.0491(18) Uani 1 1 d . . .
H65 H 0.4367 0.6566 0.4915 0.059 Uiso 1 1 calc R . .
C66 C 0.3588(4) 0.6046(5) 0.3998(3) 0.0476(18) Uani 1 1 d . . .
N71 N 0.2614(3) 0.4639(3) 0.3406(3) 0.0414(13) Uani 1 1 d . . .
C72 C 0.3128(4) 0.5175(4) 0.3947(3) 0.0425(16) Uani 1 1 d . . .
S73 S 0.31935(13) 0.47749(14) 0.45812(9) 0.0573(5) Uani 1 1 d . . .
C74 C 0.2467(4) 0.3824(5) 0.4064(4) 0.0532(19) Uani 1 1 d . . .
H74 H 0.2266 0.3349 0.4187 0.064 Uiso 1 1 calc R . .
C75 C 0.2221(4) 0.3850(5) 0.3458(3) 0.0474(17) Uani 1 1 d . . .
C76 C 0.1570(4) 0.3156(4) 0.2881(4) 0.0477(17) Uani 1 1 d . . .
H76A H 0.1068 0.2799 0.2954 0.057 Uiso 1 1 calc R . .
H76B H 0.1398 0.3357 0.2531 0.057 Uiso 1 1 calc R . .
O77 O 0.1914(3) 0.2721(3) 0.2727(2) 0.0449(11) Uani 1 1 d . . .
N81 N 0.2425(3) 0.2964(3) 0.1631(2) 0.0373(12) Uani 1 1 d . . .
C82 C 0.2520(4) 0.3330(4) 0.1185(3) 0.0364(14) Uani 1 1 d . . .
S83 S 0.16206(11) 0.32987(11) 0.07260(8) 0.0450(4) Uani 1 1 d . . .
C84 C 0.1094(5) 0.2781(4) 0.1161(3) 0.0471(17) Uani 1 1 d . . .
H84 H 0.0537 0.2617 0.1097 0.057 Uiso 1 1 calc R . .
C85 C 0.1623(4) 0.2643(4) 0.1626(3) 0.0413(15) Uani 1 1 d . . .
C86 C 0.1396(4) 0.2189(4) 0.2098(3) 0.0451(16) Uani 1 1 d . . .
H86A H 0.0797 0.1959 0.2009 0.054 Uiso 1 1 calc R . .
H86B H 0.1484 0.1749 0.2061 0.054 Uiso 1 1 calc R . .
N91 N 0.3868(3) 0.3544(3) 0.1474(3) 0.0401(13) Uani 1 1 d . . .
C92 C 0.3310(4) 0.3669(4) 0.1082(3) 0.0421(16) Uani 1 1 d . . .
C93 C 0.3481(5) 0.4069(5) 0.0644(4) 0.059(2) Uani 1 1 d . . .
H93 H 0.3087 0.4156 0.0373 0.071 Uiso 1 1 calc R . .
C94 C 0.4272(6) 0.4343(6) 0.0619(5) 0.076(3) Uani 1 1 d . . .
H94 H 0.4415 0.4622 0.0328 0.091 Uiso 1 1 calc R . .
C95 C 0.4844(6) 0.4202(6) 0.1024(5) 0.075(3) Uani 1 1 d . . .
H95 H 0.5376 0.4392 0.1014 0.090 Uiso 1 1 calc R . .
C96 C 0.4614(5) 0.3779(5) 0.1438(3) 0.0507(18) Uani 1 1 d . . .
N101 N 0.4778(4) 0.3112(4) 0.2233(3) 0.0519(15) Uani 1 1 d . . .
C102 C 0.5148(5) 0.3565(5) 0.1898(4) 0.057(2) Uani 1 1 d . . .
C103 C 0.5968(5) 0.3807(6) 0.1965(4) 0.072(3) Uani 1 1 d . . .
H103 H 0.6214 0.4116 0.1720 0.087 Uiso 1 1 calc R . .
C104 C 0.6407(6) 0.3577(7) 0.2405(5) 0.076(3) Uani 1 1 d . . .
H104 H 0.6969 0.3755 0.2478 0.091 Uiso 1 1 calc R . .
C105 C 0.6020(6) 0.3094(7) 0.2731(5) 0.078(3) Uani 1 1 d . . .
H105 H 0.6305 0.2912 0.3010 0.094 Uiso 1 1 calc R . .
C106 C 0.5207(5) 0.2870(5) 0.2653(4) 0.065(2) Uani 1 1 d . . .
H106 H 0.4950 0.2552 0.2889 0.077 Uiso 1 1 calc R . .
N111 N -0.1014(4) 0.7504(4) 0.3123(3) 0.0611(17) Uani 1 1 d . . .
C112 C -0.1495(4) 0.7086(4) 0.2504(4) 0.0501(18) Uani 1 1 d . . .
C113 C -0.2368(5) 0.6565(6) 0.2271(5) 0.073(2) Uani 1 1 d . . .
H113 H -0.2688 0.6300 0.1842 0.087 Uiso 1 1 calc R . .
C114 C -0.2762(6) 0.6441(6) 0.2682(6) 0.086(3) Uani 1 1 d . . .
H114 H -0.3350 0.6072 0.2532 0.104 Uiso 1 1 calc R . .
C115 C -0.2290(7) 0.6862(7) 0.3320(5) 0.085(3) Uani 1 1 d . . .
H115 H -0.2553 0.6801 0.3599 0.102 Uiso 1 1 calc R . .
C116 C -0.1400(6) 0.7383(6) 0.3524(5) 0.079(3) Uani 1 1 d . . .
H116 H -0.1067 0.7653 0.3952 0.095 Uiso 1 1 calc R . .
N121 N -0.0149(4) 0.7673(3) 0.2435(3) 0.0449(14) Uani 1 1 d . . .
C122 C -0.1002(4) 0.7246(4) 0.2108(3) 0.0442(16) Uani 1 1 d . . .
C123 C -0.1361(5) 0.7020(5) 0.1458(3) 0.0510(18) Uani 1 1 d . . .
H123 H -0.1953 0.6706 0.1236 0.061 Uiso 1 1 calc R . .
C124 C -0.0830(4) 0.7266(4) 0.1137(3) 0.0504(18) Uani 1 1 d . . .
H124 H -0.1066 0.7123 0.0697 0.060 Uiso 1 1 calc R . .
C125 C 0.0051(5) 0.7723(5) 0.1471(3) 0.0497(18) Uani 1 1 d . . .
H125 H 0.0416 0.7907 0.1265 0.060 Uiso 1 1 calc R . .
C126 C 0.0370(4) 0.7898(4) 0.2127(3) 0.0445(16) Uani 1 1 d . . .
N131 N 0.1540(4) 0.8559(3) 0.3158(3) 0.0457(14) Uani 1 1 d . . .
C132 C 0.1285(4) 0.8343(4) 0.2545(3) 0.0438(16) Uani 1 1 d . . .
S133 S 0.20824(11) 0.86069(11) 0.22866(9) 0.0465(4) Uani 1 1 d . . .
C134 C 0.2814(5) 0.9028(5) 0.3056(4) 0.0545(19) Uani 1 1 d . . .
H134 H 0.3401 0.9273 0.3184 0.065 Uiso 1 1 calc R . .
C135 C 0.2418(4) 0.8953(4) 0.3461(4) 0.0488(18) Uani 1 1 d . . .
C136 C 0.2865(5) 0.9218(4) 0.4162(4) 0.0526(19) Uani 1 1 d . . .
H13A H 0.3479 0.9528 0.4283 0.063 Uiso 1 1 calc R . .
H13B H 0.2723 0.9569 0.4336 0.063 Uiso 1 1 calc R . .
O137 O 0.2632(3) 0.8542(3) 0.4423(2) 0.0513(12) Uani 1 1 d . . .
N141 N 0.2108(3) 0.6650(3) 0.4003(2) 0.0396(13) Uani 1 1 d . . .
C142 C 0.1819(4) 0.5999(5) 0.4218(3) 0.0459(17) Uani 1 1 d . . .
S143 S 0.21952(14) 0.62134(14) 0.50204(9) 0.0588(5) Uani 1 1 d . . .
C144 C 0.2781(5) 0.7215(5) 0.5079(4) 0.061(2) Uani 1 1 d . . .
H144 H 0.3138 0.7622 0.5460 0.073 Uiso 1 1 calc R . .
C145 C 0.2663(4) 0.7350(5) 0.4496(3) 0.0496(18) Uani 1 1 d . . .
C146 C 0.3064(4) 0.8145(5) 0.4354(4) 0.0530(19) Uani 1 1 d . . .
H14A H 0.3665 0.8485 0.4640 0.064 Uiso 1 1 calc R . .
H14B H 0.3027 0.8060 0.3926 0.064 Uiso 1 1 calc R . .
N151 N 0.1144(3) 0.5173(3) 0.3175(3) 0.0390(12) Uani 1 1 d . . .
C152 C 0.0626(4) 0.4456(4) 0.2733(3) 0.0396(15) Uani 1 1 d . . .
C153 C 0.0214(4) 0.3729(4) 0.2872(4) 0.0453(17) Uani 1 1 d . . .
C154 C 0.0310(5) 0.3745(4) 0.3490(4) 0.0512(19) Uani 1 1 d . . .
H154 H 0.0032 0.3266 0.3595 0.061 Uiso 1 1 calc R . .
C155 C 0.0812(4) 0.4466(5) 0.3940(4) 0.0492(18) Uani 1 1 d . . .
H155 H 0.0869 0.4488 0.4355 0.059 Uiso 1 1 calc R . .
C156 C 0.1244(4) 0.5180(4) 0.3776(3) 0.0435(16) Uani 1 1 d . . .
N161 N 0.1303(3) 0.4784(3) 0.2012(3) 0.0388(12) Uani 1 1 d . . .
C162 C 0.0569(4) 0.4470(4) 0.2081(3) 0.0435(16) Uani 1 1 d . . .
C163 C -0.0227(4) 0.4165(4) 0.1559(3) 0.0489(18) Uani 1 1 d . G .
C164 C -0.0212(5) 0.4215(4) 0.0973(4) 0.0544(19) Uani 1 1 d . . .
H164 H -0.0717 0.4025 0.0622 0.065 Uiso 1 1 calc R . .
C165 C 0.0537(5) 0.4539(4) 0.0911(3) 0.0524(19) Uani 1 1 d . . .
H165 H 0.0544 0.4569 0.0515 0.063 Uiso 1 1 calc R . .
C166 C 0.1289(5) 0.4826(4) 0.1422(3) 0.0448(16) Uani 1 1 d . . .
N171 N 0.2769(4) 0.5271(3) 0.1913(3) 0.0454(14) Uani 1 1 d . . .
C172 C 0.2130(5) 0.5164(4) 0.1420(3) 0.0458(17) Uani 1 1 d . . .
S173 S 0.23721(14) 0.54061(13) 0.07869(9) 0.0575(5) Uani 1 1 d . . .
C174 C 0.3359(6) 0.5653(5) 0.1202(4) 0.060(2) Uani 1 1 d . . .
H174 H 0.3782 0.5840 0.1047 0.072 Uiso 1 1 calc R . .
C175 C 0.3494(5) 0.5554(5) 0.1798(4) 0.0513(18) Uani 1 1 d . . .
C176 C 0.4288(5) 0.5711(5) 0.2301(4) 0.058(2) Uani 1 1 d . . .
H17A H 0.4726 0.5852 0.2142 0.070 Uiso 1 1 calc R . .
H17B H 0.4503 0.6157 0.2658 0.070 Uiso 1 1 calc R . .
O177 O 0.4070(3) 0.4986(3) 0.2489(2) 0.0579(13) Uani 1 1 d . . .
N181 N 0.4029(4) 0.3659(4) 0.3034(3) 0.0460(14) Uani 1 1 d . . .
C182 C 0.3837(4) 0.3208(5) 0.3429(3) 0.0487(19) Uani 1 1 d . . .
S183 S 0.42904(14) 0.38035(15) 0.41927(9) 0.0644(6) Uani 1 1 d . . .
C184 C 0.4707(5) 0.4643(6) 0.3971(4) 0.068(3) Uani 1 1 d . . .
H184 H 0.5028 0.5165 0.4241 0.082 Uiso 1 1 calc R . .
C185 C 0.4511(5) 0.4460(5) 0.3316(3) 0.0505(18) Uani 1 1 d . . .
C186 C 0.4792(5) 0.5055(5) 0.2958(4) 0.060(2) Uani 1 1 d . . .
H18A H 0.5164 0.5598 0.3245 0.072 Uiso 1 1 calc R . .
H18B H 0.5114 0.4961 0.2758 0.072 Uiso 1 1 calc R . .
N191 N 0.3150(4) 0.2045(4) 0.2620(3) 0.0502(15) Uani 1 1 d . . .
C192 C 0.2675(4) 0.1229(4) 0.2325(4) 0.0523(19) Uani 1 1 d . . .
C193 C 0.2383(6) 0.0693(5) 0.2668(5) 0.066(2) Uani 1 1 d . . .
H193 H 0.2054 0.0137 0.2479 0.079 Uiso 1 1 calc R . .
C194 C 0.2586(6) 0.0995(6) 0.3295(5) 0.073(3) Uani 1 1 d . . .
H194 H 0.2392 0.0633 0.3526 0.088 Uiso 1 1 calc R . .
C195 C 0.3064(5) 0.1808(6) 0.3587(4) 0.063(2) Uani 1 1 d . . .
H195 H 0.3196 0.2004 0.4010 0.075 Uiso 1 1 calc R . .
C196 C 0.3349(4) 0.2339(5) 0.3221(4) 0.0507(19) Uani 1 1 d . . .
N201 N 0.2792(4) 0.1653(4) 0.1421(3) 0.0580(16) Uani 1 1 d . . .
C202 C 0.2527(5) 0.1017(5) 0.1670(4) 0.059(2) Uani 1 1 d . . .
C203 C 0.2128(6) 0.0232(5) 0.1303(5) 0.072(2) Uani 1 1 d . . .
H203 H 0.1951 -0.0197 0.1481 0.086 Uiso 1 1 calc R . .
C204 C 0.1995(7) 0.0089(6) 0.0692(6) 0.094(3) Uani 1 1 d . . .
H204 H 0.1748 -0.0434 0.0450 0.113 Uiso 1 1 calc R . .
C205 C 0.2225(7) 0.0717(6) 0.0428(5) 0.092(3) Uani 1 1 d . . .
H205 H 0.2114 0.0626 0.0000 0.110 Uiso 1 1 calc R . .
C206 C 0.2627(6) 0.1491(5) 0.0810(4) 0.074(3) Uani 1 1 d . . .
H206 H 0.2790 0.1919 0.0630 0.089 Uiso 1 1 calc R . .
O300 O 0.4577(3) 0.7602(3) 0.2646(2) 0.0558(13) Uiso 1 1 d . B .
C301 C 0.5100(6) 0.7981(7) 0.2335(5) 0.086(3) Uiso 1 1 d D . .
H500 H 0.5232 0.8528 0.2368 0.103 Uiso 0.60 1 calc PR A 1
H501 H 0.4814 0.7683 0.1891 0.103 Uiso 0.60 1 calc PR A 1
H502 H 0.5029 0.8404 0.2203 0.103 Uiso 0.40 1 calc PR A 2
H503 H 0.4948 0.7591 0.1962 0.103 Uiso 0.40 1 calc PR A 2
C31A C 0.5929(10) 0.7998(12) 0.2653(9) 0.077(5) Uiso 0.60 1 d PDU B 1
H504 H 0.6217 0.8300 0.3096 0.092 Uiso 0.60 1 calc PR B 1
H505 H 0.5797 0.7451 0.2623 0.092 Uiso 0.60 1 calc PR B 1
O32A O 0.6442(9) 0.8367(9) 0.2341(7) 0.096(4) Uiso 0.60 1 d PDU B 1
C33A C 0.7142(11) 0.8261(12) 0.2746(11) 0.109(7) Uiso 0.60 1 d PDU B 1
H506 H 0.7140 0.8230 0.3160 0.130 Uiso 0.60 1 calc PR B 1
H507 H 0.7105 0.7791 0.2540 0.130 Uiso 0.60 1 calc PR B 1
C34A C 0.7881(11) 0.9019(10) 0.2777(9) 0.080(5) Uiso 0.60 1 d PDU B 1
H508 H 0.8349 0.8952 0.2815 0.096 Uiso 0.60 1 calc PR B 1
H509 H 0.7733 0.9179 0.2395 0.096 Uiso 0.60 1 calc PR B 1
O35A O 0.8133(9) 0.9628(9) 0.3319(6) 0.110(4) Uiso 0.60 1 d PDU B 1
C36A C 0.8478(17) 1.0450(16) 0.3343(14) 0.136(12) Uiso 0.60 1 d PDU B 1
H510 H 0.8927 1.0638 0.3189 0.163 Uiso 0.60 1 calc PR B 1
H511 H 0.8730 1.0769 0.3777 0.163 Uiso 0.60 1 calc PR B 1
C37A C 0.7790(12) 1.0569(13) 0.2944(9) 0.087(5) Uiso 0.60 1 d PDU B 1
H512 H 0.8036 1.1075 0.2834 0.104 Uiso 0.60 1 calc PR B 1
H513 H 0.7389 1.0125 0.2560 0.104 Uiso 0.60 1 calc PR B 1
C31B C 0.6013(14) 0.8338(19) 0.2786(11) 0.082(8) Uiso 0.40 1 d PDU B 2
H514 H 0.6354 0.8926 0.2907 0.099 Uiso 0.40 1 calc PR B 2
H515 H 0.6058 0.8144 0.3158 0.099 Uiso 0.40 1 calc PR B 2
O32B O 0.6205(17) 0.7988(19) 0.2349(14) 0.144(10) Uiso 0.40 1 d PDU B 2
C33B C 0.7111(14) 0.8301(16) 0.2401(13) 0.080(7) Uiso 0.40 1 d PDU B 2
H516 H 0.7221 0.7876 0.2441 0.095 Uiso 0.40 1 calc PR B 2
H517 H 0.7157 0.8442 0.2018 0.095 Uiso 0.40 1 calc PR B 2
C34B C 0.776(3) 0.902(2) 0.2951(19) 0.18(2) Uiso 0.40 1 d PDU B 2
H518 H 0.7582 0.8980 0.3300 0.220 Uiso 0.40 1 calc PR B 2
H519 H 0.8309 0.9080 0.3091 0.220 Uiso 0.40 1 calc PR B 2
O35B O 0.7788(13) 0.9687(13) 0.2713(10) 0.122(7) Uiso 0.40 1 d PDU B 2
C36B C 0.8383(14) 1.0439(12) 0.3155(12) 0.049(5) Uiso 0.40 1 d PDU B 2
H520 H 0.8877 1.0704 0.3052 0.059 Uiso 0.40 1 calc PR B 2
H521 H 0.8572 1.0349 0.3565 0.059 Uiso 0.40 1 calc PR B 2
C37B C 0.8118(16) 1.0993(16) 0.3221(15) 0.088(8) Uiso 0.40 1 d PDU B 2
H522 H 0.8571 1.1480 0.3562 0.106 Uiso 0.40 1 calc PR B 2
H523 H 0.7981 1.1144 0.2833 0.106 Uiso 0.40 1 calc PR B 2
O309 O 0.7389(4) 1.0582(4) 0.3354(3) 0.0861(19) Uiso 1 1 d D . .
C310 C 0.6622(7) 1.0519(7) 0.3039(5) 0.098(3) Uiso 1 1 d . B .
H31A H 0.6241 1.0028 0.2690 0.118 Uiso 1 1 calc R . .
H31B H 0.6728 1.0978 0.2869 0.118 Uiso 1 1 calc R . .
C311 C 0.6219(8) 1.0501(8) 0.3477(6) 0.110(4) Uiso 1 1 d . . .
H31C H 0.6621 1.0962 0.3850 0.132 Uiso 1 1 calc R B .
H31D H 0.5724 1.0532 0.3276 0.132 Uiso 1 1 calc R . .
O312 O 0.5963(4) 0.9769(4) 0.3652(3) 0.0738(16) Uiso 1 1 d . B .
C313 C 0.5628(6) 0.9768(5) 0.4110(4) 0.068(2) Uiso 1 1 d . . .
H31E H 0.5121 0.9784 0.3928 0.081 Uiso 1 1 calc R B .
H31F H 0.6048 1.0247 0.4466 0.081 Uiso 1 1 calc R . .
C314 C 0.5411(5) 0.9049(4) 0.4327(4) 0.0545(19) Uiso 1 1 d . B .
H31G H 0.5310 0.9111 0.4704 0.065 Uiso 1 1 calc R . .
H31H H 0.5879 0.8969 0.4430 0.065 Uiso 1 1 calc R . .
O315 O 0.4642(3) 0.8354(3) 0.3826(2) 0.0528(12) Uiso 1 1 d . . .
O400 O -0.0219(3) 0.3058(3) 0.2378(2) 0.0470(11) Uiso 1 1 d . . .
C401 C -0.0891(4) 0.2322(4) 0.2409(3) 0.059(2) Uiso 1 1 d D G .
H40A H -0.1296 0.2410 0.2497 0.071 Uiso 1 1 calc R . .
H40B H -0.0657 0.2133 0.2743 0.071 Uiso 1 1 calc R . .
C402 C -0.1312(4) 0.1729(4) 0.1804(3) 0.075(2) Uiso 1 1 d RD . .
H700 H -0.1696 0.1849 0.1522 0.090 Uiso 0.50 1 calc PR C 1
H701 H -0.0872 0.1847 0.1650 0.090 Uiso 0.50 1 calc PR D 1
H702 H -0.1887 0.1309 0.1742 0.090 Uiso 0.50 1 calc PR E 2
H703 H -0.1354 0.1987 0.1467 0.090 Uiso 0.50 1 calc PR F 2
O41A O -0.1756(15) 0.0939(11) 0.1712(10) 0.134(9) Uiso 0.372(9) 1 d PDU G 1
C42A C -0.1802(15) 0.0509(15) 0.1121(13) 0.097(9) Uiso 0.372(9) 1 d PDU G 1
H900 H -0.1359 0.0394 0.1210 0.117 Uiso 0.372(9) 1 calc PR G 1
H901 H -0.1785 0.0803 0.0805 0.117 Uiso 0.372(9) 1 calc PR G 1
C43A C -0.2674(16) -0.0241(17) 0.094(2) 0.160 Uiso 0.372(9) 1 d PDU G 1
H902 H -0.2848 -0.0628 0.0558 0.192 Uiso 0.372(9) 1 calc PR G 1
H903 H -0.2701 -0.0501 0.1279 0.192 Uiso 0.372(9) 1 calc PR G 1
O44A O -0.3170(13) 0.0109(15) 0.0847(12) 0.124(8) Uiso 0.372(9) 1 d PDU G 1
C45A C -0.3797(13) -0.0250(13) 0.1078(11) 0.060(6) Uiso 0.372(9) 1 d PDU G 1
H904 H -0.3541 -0.0066 0.1536 0.072 Uiso 0.372(9) 1 calc PR G 1
H905 H -0.4083 -0.0835 0.0948 0.072 Uiso 0.372(9) 1 calc PR G 1
C46A C -0.4453(13) -0.0010(12) 0.0809(12) 0.082(8) Uiso 0.372(9) 1 d PDU G 1
H906 H -0.4785 -0.0280 0.0360 0.098 Uiso 0.372(9) 1 calc PR G 1
H907 H -0.4844 -0.0179 0.1017 0.098 Uiso 0.372(9) 1 calc PR G 1
O47A O -0.4023(7) 0.0821(7) 0.0909(6) 0.044(4) Uiso 0.372(9) 1 d PDU G 1
C48A C -0.3611(12) 0.1242(9) 0.1575(8) 0.038(5) Uiso 0.372(9) 1 d PDU G 1
H908 H -0.4022 0.1020 0.1763 0.046 Uiso 0.372(9) 1 calc PR G 1
H909 H -0.3152 0.1167 0.1785 0.046 Uiso 0.372(9) 1 calc PR G 1
O41B O -0.0849(5) 0.1398(5) 0.1790(4) 0.052(2) Uiso 0.628(9) 1 d PDU G 2
C42B C -0.1212(9) 0.0785(8) 0.1237(7) 0.082(5) Uiso 0.628(9) 1 d PDU G 2
H910 H -0.0802 0.0655 0.1220 0.098 Uiso 0.628(9) 1 calc PR G 2
H911 H -0.1377 0.0962 0.0869 0.098 Uiso 0.628(9) 1 calc PR G 2
C43B C -0.1987(10) 0.0053(10) 0.1245(9) 0.102(6) Uiso 0.628(9) 1 d PDU G 2
H912 H -0.2074 -0.0437 0.1021 0.123 Uiso 0.628(9) 1 calc PR G 2
H913 H -0.1902 0.0040 0.1678 0.123 Uiso 0.628(9) 1 calc PR G 2
O44B O -0.2652(9) 0.0087(9) 0.0977(8) 0.126(5) Uiso 0.628(9) 1 d PDU G 2
C45B C -0.3365(11) -0.0399(11) 0.1135(9) 0.105(6) Uiso 0.628(9) 1 d PDU G 2
H914 H -0.3166 -0.0348 0.1584 0.126 Uiso 0.628(9) 1 calc PR G 2
H915 H -0.3666 -0.0965 0.0906 0.126 Uiso 0.628(9) 1 calc PR G 2
C46B C -0.3948(15) -0.0096(14) 0.0952(14) 0.160 Uiso 0.628(9) 1 d PDU G 2
H916 H -0.4076 -0.0058 0.0521 0.192 Uiso 0.628(9) 1 calc PR G 2
H917 H -0.4480 -0.0446 0.0993 0.192 Uiso 0.628(9) 1 calc PR G 2
O47B O -0.3430(10) 0.0727(9) 0.1418(7) 0.138(6) Uiso 0.628(9) 1 d PDU G 2
C48B C -0.3882(13) 0.1098(11) 0.1287(11) 0.109(7) Uiso 0.628(9) 1 d PDU G 2
H918 H -0.4361 0.0836 0.1407 0.130 Uiso 0.628(9) 1 calc PR G 2
H919 H -0.4110 0.1032 0.0836 0.130 Uiso 0.628(9) 1 calc PR G 2
C411 C -0.3291(7) 0.2042(6) 0.1655(5) 0.092(3) Uiso 1 1 d D . .
H800 H -0.3052 0.2311 0.2102 0.110 Uiso 0.372(9) 1 calc PR G 1
H801 H -0.3752 0.2113 0.1438 0.110 Uiso 0.372(9) 1 calc PR G 1
H803 H -0.3629 0.2281 0.1582 0.110 Uiso 0.628(9) 1 calc PR G 2
H804 H -0.3034 0.2120 0.2106 0.110 Uiso 0.628(9) 1 calc PR G 2
O412 O -0.2629(4) 0.2420(4) 0.1414(3) 0.0716(16) Uiso 1 1 d . G .
C413 C -0.2408(6) 0.3206(5) 0.1405(4) 0.072(2) Uiso 1 1 d . . .
H41E H -0.2207 0.3531 0.1828 0.086 Uiso 1 1 calc R G .
H41F H -0.2906 0.3194 0.1133 0.086 Uiso 1 1 calc R . .
C414 C -0.1735(5) 0.3561(5) 0.1171(4) 0.061(2) Uiso 1 1 d . G .
H41G H -0.1843 0.3155 0.0832 0.073 Uiso 1 1 calc R . .
H41H H -0.1728 0.4000 0.1007 0.073 Uiso 1 1 calc R . .
O415 O -0.0922(3) 0.3864(3) 0.1683(2) 0.0540(12) Uiso 1 1 d . . .
C500 C 0.0332(6) 0.1118(6) 0.9748(5) 0.085(3) Uiso 1 1 d . . .
H50A H 0.0415 0.1047 1.0164 0.127 Uiso 1 1 calc R . .
H50B H -0.0050 0.1301 0.9630 0.127 Uiso 1 1 calc R . .
H50C H 0.0872 0.1513 0.9748 0.127 Uiso 1 1 calc R . .
C501 C -0.0048(7) 0.0324(7) 0.9284(5) 0.088(3) Uiso 1 1 d . . .
N502 N -0.0340(6) -0.0338(7) 0.8984(5) 0.110(3) Uiso 1 1 d . . .
C503 C 0.3157(9) 0.8761(9) 0.0054(7) 0.134(5) Uiso 1 1 d . . .
H50D H 0.3225 0.8828 -0.0333 0.201 Uiso 1 1 calc R . .
H50E H 0.3449 0.9284 0.0347 0.201 Uiso 1 1 calc R . .
H50F H 0.2559 0.8470 -0.0029 0.201 Uiso 1 1 calc R . .
C504 C 0.3514(8) 0.8315(8) 0.0321(6) 0.099(3) Uiso 1 1 d . . .
N505 N 0.3809(7) 0.7951(7) 0.0525(5) 0.128(4) Uiso 1 1 d . . .
C506 C 0.5426(11) 0.7254(10) 0.0773(8) 0.160 Uiso 1 1 d . . .
H50G H 0.4825 0.7026 0.0552 0.240 Uiso 1 1 calc R . .
H50H H 0.5682 0.7310 0.0475 0.240 Uiso 1 1 calc R . .
H50I H 0.5690 0.7777 0.1057 0.240 Uiso 1 1 calc R . .
C507 C 0.5559(9) 0.6694(10) 0.1152(7) 0.128(5) Uiso 1 1 d . . .
N508 N 0.5564(8) 0.6263(8) 0.1444(6) 0.132(4) Uiso 1 1 d . . .
C509 C 0.4487(11) 0.1502(10) 0.0621(8) 0.164(6) Uiso 1 1 d . . .
H50J H 0.4838 0.1344 0.0524 0.245 Uiso 1 1 calc R . .
H50K H 0.4746 0.2074 0.0679 0.245 Uiso 1 1 calc R . .
H50L H 0.3930 0.1213 0.0279 0.245 Uiso 1 1 calc R . .
C510 C 0.4409(9) 0.1313(9) 0.1193(7) 0.131(5) Uiso 1 1 d . . .
H51A H 0.3977 0.1390 0.1240 0.157 Uiso 1 1 calc R . .
H51B H 0.4948 0.1709 0.1545 0.157 Uiso 1 1 calc R . .
O511 O 0.4181(7) 0.0468(7) 0.1258(5) 0.150(4) Uiso 1 1 d . . .
C512 C 0.4286(10) 0.0415(9) 0.1929(7) 0.135(5) Uiso 1 1 d . . .
H51C H 0.4881 0.0776 0.2223 0.162 Uiso 1 1 calc R . .
H51D H 0.3943 0.0562 0.2060 0.162 Uiso 1 1 calc R . .
C513 C 0.3991(8) -0.0442(8) 0.1909(6) 0.114(4) Uiso 1 1 d . . .
H51E H 0.3426 -0.0794 0.1580 0.172 Uiso 1 1 calc R . .
H51F H 0.3979 -0.0527 0.2308 0.172 Uiso 1 1 calc R . .
H51G H 0.4376 -0.0559 0.1826 0.172 Uiso 1 1 calc R . .
Cl6 Cl 0.09776(11) 0.76862(11) 0.01904(8) 0.0485(4) Uani 1 1 d D . .
O6A O 0.1018(4) 0.8056(4) -0.0308(3) 0.0741(17) Uani 1 1 d D . .
O6B O 0.1381(3) 0.7241(3) 0.0236(2) 0.0578(13) Uani 1 1 d D . .
O6C O 0.0088(3) 0.7140(3) 0.0074(2) 0.0526(12) Uani 1 1 d D . .
O6D O 0.1411(3) 0.8292(3) 0.0782(2) 0.0640(14) Uani 1 1 d D . .
Cl1A Cl 0.32869(19) 0.29371(19) 0.54114(14) 0.0665(7) Uiso 0.75 1 d PD H 1
O1A O 0.3018(7) 0.2426(6) 0.5807(5) 0.085(3) Uiso 0.75 1 d PDU H 1
O1B O 0.2698(6) 0.2478(6) 0.4763(4) 0.098(3) Uiso 0.75 1 d PD H 1
O1C O 0.3223(5) 0.3616(5) 0.5549(4) 0.076(2) Uiso 0.75 1 d PD H 1
O1D O 0.4139(6) 0.3266(7) 0.5482(5) 0.110(3) Uiso 0.75 1 d PD H 1
Cl1B Cl 0.3685(5) 0.2857(5) 0.5631(4) 0.0542(18) Uiso 0.25 1 d PD I 2
O1E O 0.327(2) 0.252(2) 0.6014(14) 0.129(17) Uiso 0.25 1 d PDU I 2
O1F O 0.3558(16) 0.2305(13) 0.5130(9) 0.093(8) Uiso 0.25 1 d PD I 2
O1G O 0.4592(10) 0.3296(16) 0.6050(12) 0.113(10) Uiso 0.25 1 d PD I 2
O1H O 0.3594(18) 0.3506(14) 0.5448(13) 0.101(9) Uiso 0.25 1 d PD I 2
Cl2 Cl 0.29771(13) 0.51893(13) 0.93317(10) 0.0626(5) Uiso 1 1 d . . .
O2A O 0.3470(5) 0.4854(5) 0.9341(4) 0.108(2) Uiso 1 1 d . . .
O2B O 0.2547(4) 0.5133(4) 0.8688(3) 0.0863(19) Uiso 1 1 d . . .
O2C O 0.2347(4) 0.4654(4) 0.9555(3) 0.0790(17) Uiso 1 1 d . . .
O2D O 0.3420(7) 0.5974(7) 0.9715(5) 0.150 Uiso 1 1 d . . .
Cl3A Cl 0.1592(4) 0.6422(5) 0.6401(2) 0.0434(11) Uiso 0.40 1 d PD J 1
O3A O 0.2347(7) 0.6691(10) 0.6323(6) 0.057(3) Uiso 0.40 1 d PD J 1
O3B O 0.1561(14) 0.6142(11) 0.6940(7) 0.077(5) Uiso 0.40 1 d PDU J 1
O3C O 0.0836(8) 0.5783(9) 0.5854(6) 0.073(4) Uiso 0.40 1 d PD J 1
O3D O 0.1478(16) 0.7094(12) 0.6437(13) 0.150 Uiso 0.40 1 d PD J 1
Cl3B Cl 0.1857(5) 0.6841(5) 0.6478(3) 0.0718(19) Uiso 0.35 1 d PD K 2
O3E O 0.2556(9) 0.7187(11) 0.6339(8) 0.070(5) Uiso 0.35 1 d PD K 2
O3F O 0.1054(9) 0.6416(11) 0.5914(7) 0.079(5) Uiso 0.35 1 d PDU K 2
O3G O 0.1793(19) 0.6198(15) 0.6771(14) 0.164(14) Uiso 0.35 1 d PDU K 2
O3H O 0.1862(14) 0.7419(11) 0.6889(9) 0.112(7) Uiso 0.35 1 d PD K 2
Cl3C Cl 0.1373(6) 0.6053(6) 0.6289(4) 0.053(2) Uiso 0.25 1 d PD L 3
O3I O 0.2163(11) 0.6219(17) 0.6348(12) 0.087(8) Uiso 0.25 1 d PD L 3
O3J O 0.1204(17) 0.5959(16) 0.6839(9) 0.072(8) Uiso 0.25 1 d PDU L 3
O3K O 0.0721(14) 0.5347(14) 0.5750(10) 0.105(10) Uiso 0.25 1 d PD L 3
O3L O 0.122(3) 0.6676(19) 0.6086(18) 0.150 Uiso 0.25 1 d PDU L 3
Cl4A Cl 0.7653(3) 0.8011(3) 0.0754(2) 0.0593(13) Uiso 0.60 1 d PDU M 1
O4A O 0.7009(8) 0.8112(9) 0.0361(7) 0.080(3) Uiso 0.60 1 d PD M 1
O4B O 0.7750(10) 0.7518(9) 0.0340(7) 0.080(6) Uiso 0.60 1 d PDU M 1
O4C O 0.8434(7) 0.8785(7) 0.1064(6) 0.098(4) Uiso 0.60 1 d PD M 1
O4D O 0.7487(8) 0.7675(8) 0.1262(5) 0.100(4) Uiso 0.60 1 d PD M 1
Cl4B Cl 0.7461(6) 0.7780(6) 0.0725(4) 0.090(3) Uiso 0.40 1 d PDU N 2
O4E O 0.6883(12) 0.8006(13) 0.0432(10) 0.080(3) Uiso 0.40 1 d PD N 2
O4F O 0.7886(15) 0.7703(15) 0.0342(10) 0.091(10) Uiso 0.40 1 d PDU N 2
O4G O 0.8124(11) 0.8393(11) 0.1298(7) 0.113(6) Uiso 0.40 1 d PD N 2
O4H O 0.6961(10) 0.7052(9) 0.0863(8) 0.090(5) Uiso 0.40 1 d PD N 2
Cl5A Cl 0.4704(3) 0.1355(3) 0.3864(2) 0.0447(11) Uiso 0.45 1 d PDU O 1
O5A O 0.4191(13) 0.0914(13) 0.4177(10) 0.132(9) Uiso 0.45 1 d PDU O 1
O5B O 0.5443(10) 0.1308(13) 0.4074(10) 0.135(8) Uiso 0.45 1 d PDU O 1
O5C O 0.4926(12) 0.2169(7) 0.3964(8) 0.041(6) Uiso 0.45 1 d PDU O 1
O5D O 0.4243(9) 0.0887(8) 0.3206(5) 0.065(5) Uiso 0.45 1 d PD O 1
Cl5B Cl 0.4631(11) 0.1192(13) 0.3909(9) 0.160 Uiso 0.25 1 d PDU P 2
O5E O 0.4006(10) 0.1000(10) 0.4146(8) 0.025(4) Uiso 0.25 1 d PDU P 2
O5F O 0.5350(12) 0.1237(11) 0.4339(9) 0.042(4) Uiso 0.25 1 d PDU P 2
O5G O 0.497(2) 0.1990(16) 0.3814(16) 0.104(13) Uiso 0.25 1 d PDU P 2
O5H O 0.433(2) 0.066(2) 0.3300(12) 0.160 Uiso 0.25 1 d PD P 2
Cl5C Cl 0.4888(4) 0.1420(3) 0.3705(3) 0.0384(14) Uiso 0.30 1 d PD Q 3
O5I O 0.5588(7) 0.1601(8) 0.3574(7) 0.041(3) Uiso 0.30 1 d PD Q 3
O5J O 0.4840(12) 0.0968(10) 0.4183(7) 0.054(4) Uiso 0.30 1 d PD Q 3
O5K O 0.503(2) 0.2187(12) 0.3996(15) 0.077(19) Uiso 0.30 1 d PDU Q 3
O5L O 0.4117(9) 0.1038(12) 0.3151(7) 0.057(6) Uiso 0.30 1 d PD Q 3
Cl7 Cl 0.0649(3) 0.2289(3) 0.4526(2) 0.0736(12) Uiso 0.50 1 d PD . .
O7A O 0.0860(9) 0.3040(7) 0.4868(7) 0.105(5) Uiso 0.50 1 d PD . .
O7B O 0.0435(6) 0.2169(6) 0.3873(4) 0.047(2) Uiso 0.50 1 d PD . .
O7C O 0.1392(8) 0.2261(10) 0.4818(7) 0.115(5) Uiso 0.50 1 d PD . .
O7D O 0.0010(9) 0.1650(8) 0.4686(7) 0.114(5) Uiso 0.50 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cu Cu 0.3201 1.2651 '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'
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
_geom_angle_publ_flag
N121 Zn1 N21 156.4(3) . . ?
N121 Zn1 N31 123.9(2) . . ?
N21 Zn1 N31 78.1(3) . . ?
N121 Zn1 N111 76.9(2) . . ?
N21 Zn1 N111 113.6(2) . . ?
N31 Zn1 N111 92.2(3) . . ?
N121 Zn1 N131 75.3(2) . . ?
N21 Zn1 N131 94.1(2) . . ?
N31 Zn1 N131 99.0(2) . . ?
N111 Zn1 N131 151.8(2) . . ?
N121 Zn1 N11 86.3(2) . . ?
N21 Zn1 N11 72.4(2) . . ?
N31 Zn1 N11 149.7(2) . . ?
N111 Zn1 N11 93.4(2) . . ?
N131 Zn1 N11 89.7(2) . . ?
N91 Zn2 N191 171.3(2) . . ?
N91 Zn2 N101 75.2(2) . . ?
N191 Zn2 N101 101.4(2) . . ?
N91 Zn2 N81 76.7(2) . . ?
N191 Zn2 N81 106.3(2) . . ?
N101 Zn2 N81 152.0(2) . . ?
N91 Zn2 N181 110.9(2) . . ?
N191 Zn2 N181 77.1(2) . . ?
N101 Zn2 N181 91.3(2) . . ?
N81 Zn2 N181 98.63(19) . . ?
N91 Zn2 N201 97.8(2) . . ?
N191 Zn2 N201 74.3(3) . . ?
N101 Zn2 N201 95.4(2) . . ?
N81 Zn2 N201 88.3(2) . . ?
N181 Zn2 N201 151.4(2) . . ?
N141 Cu1 N41 140.8(2) . . ?
N141 Cu1 N51 126.3(2) . . ?
N41 Cu1 N51 80.9(2) . . ?
N141 Cu1 N151 82.3(2) . . ?
N41 Cu1 N151 105.3(2) . . ?
N51 Cu1 N151 125.7(2) . . ?
N71 Cu2 N171 141.9(2) . . ?
N71 Cu2 N161 122.0(2) . . ?
N171 Cu2 N161 80.2(2) . . ?
N71 Cu2 N61 81.1(2) . . ?
N171 Cu2 N61 111.8(2) . . ?
N161 Cu2 N61 126.6(2) . . ?
C16 N11 C12 117.9(7) . . ?
C16 N11 Zn1 128.8(5) . . ?
C12 N11 Zn1 113.2(5) . . ?
N11 C12 C13 121.0(7) . . ?
N11 C12 C26 115.4(7) . . ?
C13 C12 C26 123.6(7) . . ?
C14 C13 C12 119.7(8) . . ?
C13 C14 C15 118.9(8) . . ?
C14 C15 C16 118.2(8) . . ?
N11 C16 C15 124.3(8) . . ?
C26 N21 C22 121.0(7) . . ?
C26 N21 Zn1 122.6(5) . . ?
C22 N21 Zn1 115.6(5) . . ?
N21 C22 C23 120.6(8) . . ?
N21 C22 C32 112.4(7) . . ?
C23 C22 C32 127.0(8) . . ?
C24 C23 C22 117.5(8) . . ?
C23 C24 C25 121.0(8) . . ?
C24 C25 C26 118.9(9) . . ?
N21 C26 C25 120.8(8) . . ?
N21 C26 C12 115.6(7) . . ?
C25 C26 C12 123.6(8) . . ?
C32 N31 C35 111.5(7) . . ?
C32 N31 Zn1 111.8(6) . . ?
C35 N31 Zn1 136.7(5) . . ?
N31 C32 C22 120.9(7) . . ?
N31 C32 S33 114.3(7) . . ?
C22 C32 S33 124.7(6) . . ?
C34 S33 C32 90.0(4) . . ?
C35 C34 S33 110.7(7) . . ?
N31 C35 C34 113.5(7) . . ?
N31 C35 C36 120.6(7) . . ?
C34 C35 C36 125.8(8) . . ?
O37 C36 C35 107.7(6) . . ?
C36 O37 C46 112.2(5) . . ?
C42 N41 C45 112.5(5) . . ?
C42 N41 Cu1 112.1(4) . . ?
C45 N41 Cu1 133.8(4) . . ?
N41 C42 C56 120.1(6) . . ?
N41 C42 S43 113.9(5) . . ?
C56 C42 S43 125.9(5) . . ?
C44 S43 C42 89.2(3) . . ?
C45 C44 S43 111.1(5) . . ?
C44 C45 N41 113.2(6) . . ?
C44 C45 C46 127.7(6) . . ?
N41 C45 C46 119.2(6) . . ?
O37 C46 C45 107.9(5) . . ?
C52 N51 C56 118.7(5) . . ?
C52 N51 Cu1 127.8(5) . . ?
C56 N51 Cu1 113.5(4) . . ?
N51 C52 C53 121.6(6) . . ?
N51 C52 C62 113.5(6) . . ?
C53 C52 C62 124.8(6) . . ?
C54 C53 O300 126.6(6) . . ?
C54 C53 C52 119.3(6) . . ?
O300 C53 C52 114.0(6) . . ?
C53 C54 C55 119.5(6) . . ?
C54 C55 C56 119.3(7) . . ?
N51 C56 C55 121.6(6) . . ?
N51 C56 C42 112.6(5) . . ?
C55 C56 C42 125.8(6) . . ?
C62 N61 C66 120.3(6) . . ?
C62 N61 Cu2 127.2(5) . . ?
C66 N61 Cu2 111.8(5) . . ?
N61 C62 C63 122.7(7) . . ?
N61 C62 C52 116.6(6) . . ?
C63 C62 C52 120.6(7) . . ?
O315 C63 C64 127.4(7) . . ?
O315 C63 C62 116.3(7) . . ?
C64 C63 C62 116.2(7) . . ?
C65 C64 C63 119.9(7) . . ?
C64 C65 C66 121.0(7) . . ?
N61 C66 C65 119.8(7) . . ?
N61 C66 C72 112.6(6) . . ?
C65 C66 C72 127.5(7) . . ?
C72 N71 C75 112.7(6) . . ?
C72 N71 Cu2 112.6(5) . . ?
C75 N71 Cu2 134.5(5) . . ?
N71 C72 C66 121.3(6) . . ?
N71 C72 S73 114.0(5) . . ?
C66 C72 S73 124.6(5) . . ?
C74 S73 C72 89.0(4) . . ?
C75 C74 S73 111.8(6) . . ?
C74 C75 N71 112.5(7) . . ?
C74 C75 C76 127.6(7) . . ?
N71 C75 C76 119.8(6) . . ?
O77 C76 C75 110.0(5) . . ?
C76 O77 C86 111.0(5) . . ?
C82 N81 C85 112.3(5) . . ?
C82 N81 Zn2 110.8(4) . . ?
C85 N81 Zn2 136.0(4) . . ?
N81 C82 C92 121.1(6) . . ?
N81 C82 S83 113.6(5) . . ?
C92 C82 S83 125.2(5) . . ?
C84 S83 C82 90.6(3) . . ?
C85 C84 S83 109.8(5) . . ?
N81 C85 C84 113.8(6) . . ?
N81 C85 C86 119.5(6) . . ?
C84 C85 C86 126.7(6) . . ?
O77 C86 C85 110.5(6) . . ?
C92 N91 C96 121.2(6) . . ?
C92 N91 Zn2 119.0(4) . . ?
C96 N91 Zn2 119.6(5) . . ?
N91 C92 C93 122.0(7) . . ?
N91 C92 C82 112.0(6) . . ?
C93 C92 C82 125.9(7) . . ?
C92 C93 C94 117.1(8) . . ?
C95 C94 C93 120.5(8) . . ?
C96 C95 C94 118.7(8) . . ?
N91 C96 C95 120.5(7) . . ?
N91 C96 C102 114.0(6) . . ?
C95 C96 C102 125.5(7) . . ?
C102 N101 C106 119.6(7) . . ?
C102 N101 Zn2 115.6(5) . . ?
C106 N101 Zn2 124.7(6) . . ?
N101 C102 C103 122.1(8) . . ?
N101 C102 C96 115.3(6) . . ?
C103 C102 C96 122.6(8) . . ?
C104 C103 C102 117.9(9) . . ?
C105 C104 C103 120.0(8) . . ?
C104 C105 C106 120.2(9) . . ?
N101 C106 C105 120.1(9) . . ?
C116 N111 C112 118.9(7) . . ?
C116 N111 Zn1 126.0(6) . . ?
C112 N111 Zn1 114.6(5) . . ?
N111 C112 C113 121.9(7) . . ?
N111 C112 C122 114.5(6) . . ?
C113 C112 C122 123.6(7) . . ?
C112 C113 C114 119.1(9) . . ?
C113 C114 C115 120.6(9) . . ?
C114 C115 C116 117.1(8) . . ?
N111 C116 C115 122.3(9) . . ?
C122 N121 C126 120.0(6) . . ?
C122 N121 Zn1 118.7(5) . . ?
C126 N121 Zn1 119.8(5) . . ?
N121 C122 C123 121.1(7) . . ?
N121 C122 C112 114.5(6) . . ?
C123 C122 C112 124.4(6) . . ?
C122 C123 C124 119.3(7) . . ?
C125 C124 C123 119.9(7) . . ?
C124 C125 C126 117.7(7) . . ?
N121 C126 C125 121.9(6) . . ?
N121 C126 C132 113.9(6) . . ?
C125 C126 C132 124.2(6) . . ?
C132 N131 C135 111.1(6) . . ?
C132 N131 Zn1 108.3(4) . . ?
C135 N131 Zn1 140.5(5) . . ?
N131 C132 C126 120.5(6) . . ?
N131 C132 S133 115.2(5) . . ?
C126 C132 S133 124.2(5) . . ?
C132 S133 C134 89.1(4) . . ?
C135 C134 S133 110.9(6) . . ?
C134 C135 N131 113.7(7) . . ?
C134 C135 C136 124.4(6) . . ?
N131 C135 C136 121.8(6) . . ?
O137 C136 C135 111.8(6) . . ?
C136 O137 C146 112.0(6) . . ?
C142 N141 C145 110.9(6) . . ?
C142 N141 Cu1 111.8(5) . . ?
C145 N141 Cu1 137.0(5) . . ?
N141 C142 C156 120.6(6) . . ?
N141 C142 S143 114.3(5) . . ?
C156 C142 S143 125.1(6) . . ?
C144 S143 C142 89.7(4) . . ?
C145 C144 S143 111.6(6) . . ?
C144 C145 N141 113.4(7) . . ?
C144 C145 C146 127.5(7) . . ?
N141 C145 C146 119.1(7) . . ?
O137 C146 C145 109.9(6) . . ?
C152 N151 C156 117.9(6) . . ?
C152 N151 Cu1 129.7(5) . . ?
C156 N151 Cu1 111.7(4) . . ?
N151 C152 C153 122.9(6) . . ?
N151 C152 C162 116.3(6) . . ?
C153 C152 C162 120.6(6) . . ?
O400 C153 C154 126.4(6) . . ?
O400 C153 C152 114.9(6) . . ?
C154 C153 C152 118.6(7) . . ?
C155 C154 C153 119.4(7) . . ?
C154 C155 C156 119.4(7) . . ?
N151 C156 C155 121.7(7) . . ?
N151 C156 C142 113.1(6) . . ?
C155 C156 C142 125.1(6) . . ?
C162 N161 C166 118.5(6) . . ?
C162 N161 Cu2 127.5(5) . . ?
C166 N161 Cu2 113.7(4) . . ?
N161 C162 C163 121.8(7) . . ?
N161 C162 C152 116.1(6) . . ?
C163 C162 C152 122.1(6) . . ?
O415 C163 C164 125.6(7) . . ?
O415 C163 C162 116.7(7) . . ?
C164 C163 C162 117.7(7) . . ?
C165 C164 C163 119.8(7) . . ?
C164 C165 C166 120.9(7) . . ?
C165 C166 N161 121.2(7) . . ?
C165 C166 C172 126.7(7) . . ?
N161 C166 C172 112.1(6) . . ?
C172 N171 C175 111.2(6) . . ?
C172 N171 Cu2 112.4(4) . . ?
C175 N171 Cu2 135.7(5) . . ?
N171 C172 C166 120.6(6) . . ?
N171 C172 S173 114.6(6) . . ?
C166 C172 S173 124.7(5) . . ?
C174 S173 C172 88.8(4) . . ?
C175 C174 S173 113.6(6) . . ?
C174 C175 N171 111.8(7) . . ?
C174 C175 C176 129.0(7) . . ?
N171 C175 C176 119.2(7) . . ?
O177 C176 C175 107.1(6) . . ?
C186 O177 C176 112.3(6) . . ?
C182 N181 C185 113.5(6) . . ?
C182 N181 Zn2 109.6(5) . . ?
C185 N181 Zn2 136.8(5) . . ?
N181 C182 C196 121.8(6) . . ?
N181 C182 S183 111.5(6) . . ?
C196 C182 S183 126.6(6) . . ?
C184 S183 C182 91.5(4) . . ?
C185 C184 S183 110.9(6) . . ?
N181 C185 C184 112.5(7) . . ?
N181 C185 C186 121.5(7) . . ?
C184 C185 C186 125.9(7) . . ?
O177 C186 C185 110.2(6) . . ?
C196 N191 C192 122.8(7) . . ?
C196 N191 Zn2 117.9(5) . . ?
C192 N191 Zn2 119.2(5) . . ?
N191 C192 C193 118.7(8) . . ?
N191 C192 C202 115.2(7) . . ?
C193 C192 C202 126.1(8) . . ?
C192 C193 C194 119.0(9) . . ?
C195 C194 C193 122.1(8) . . ?
C194 C195 C196 117.4(8) . . ?
N191 C196 C195 120.1(8) . . ?
N191 C196 C182 113.6(7) . . ?
C195 C196 C182 126.3(8) . . ?
C206 N201 C202 117.5(7) . . ?
C206 N201 Zn2 126.3(6) . . ?
C202 N201 Zn2 116.1(5) . . ?
N201 C202 C203 121.0(8) . . ?
N201 C202 C192 114.7(7) . . ?
C203 C202 C192 124.4(8) . . ?
C204 C203 C202 120.3(9) . . ?
C203 C204 C205 119.5(9) . . ?
C204 C205 C206 118.5(10) . . ?
N201 C206 C205 123.2(9) . . ?
C53 O300 C301 119.2(6) . . ?
O300 C301 C31B 108.0(13) . . ?
O300 C301 C31A 107.3(9) . . ?
C31B C301 C31A 23.9(12) . . ?
O32A C31A C301 107.2(13) . . ?
C31A O32A C33A 93.1(13) . . ?
C34A C33A O32A 98.2(15) . . ?
O35A C34A C33A 107.8(17) . . ?
C36A O35A C34A 123.6(19) . . ?
O35A C36A C37A 111(2) . . ?
O309 C37A C36A 102.2(17) . . ?
O32B C31B C301 94.4(18) . . ?
C31B O32B C33B 124(2) . . ?
C34B C33B O32B 111(3) . . ?
O35B C34B C33B 103(3) . . ?
C36B O35B C34B 113(2) . . ?
O35B C36B C37B 118(2) . . ?
O309 C37B C36B 106.3(19) . . ?
C310 O309 C37B 124.9(13) . . ?
C310 O309 C37A 112.0(10) . . ?
C37B O309 C37A 33.3(12) . . ?
O309 C310 C311 109.8(10) . . ?
O312 C311 C310 108.7(10) . . ?
C313 O312 C311 109.5(7) . . ?
O312 C313 C314 110.7(7) . . ?
C313 C314 O315 108.5(7) . . ?
C63 O315 C314 117.6(6) . . ?
C153 O400 C401 118.2(5) . . ?
O400 C401 C402 107.5(3) . . ?
O41A C402 O41B 67.3(11) . . ?
O41A C402 C401 124.5(10) . . ?
O41B C402 C401 108.9(4) . . ?
C402 O41A C42A 110.6(19) . . ?
O41A C42A C43A 96.7(19) . . ?
O44A C43A C42A 100(2) . . ?
C45A O44A C43A 111(2) . . ?
O44A C45A C46A 108.3(16) . . ?
O47A C46A C45A 109.6(15) . . ?
C46A O47A C48A 111.3(14) . . ?
C411 C48A O47A 110.1(13) . . ?
C402 O41B C42B 114.5(9) . . ?
O41B C42B C43B 107.7(12) . . ?
O44B C43B C42B 109.1(16) . . ?
C43B O44B C45B 115.2(15) . . ?
O44B C45B C46B 107.3(16) . . ?
O47B C46B C45B 102.7(16) . . ?
C48B O47B C46B 109.0(14) . . ?
O47B C48B C411 111.6(15) . . ?
C48A C411 O412 112.0(11) . . ?
C48A C411 C48B 23.2(10) . . ?
O412 C411 C48B 107.1(10) . . ?
C413 O412 C411 111.0(7) . . ?
O412 C413 C414 108.9(7) . . ?
O415 C414 C413 109.0(7) . . ?
C163 O415 C414 118.5(6) . . ?
N502 C501 C500 171.7(12) . . ?
N505 C504 C503 178.4(15) . . ?
N508 C507 C506 170.9(17) . . ?
C509 C510 O511 118.4(13) . . ?
C512 O511 C510 112.0(11) . . ?
C513 C512 O511 105.8(12) . . ?
O6A Cl6 O6D 110.1(4) . . ?
O6A Cl6 O6B 111.5(3) . . ?
O6D Cl6 O6B 107.5(3) . . ?
O6A Cl6 O6C 108.7(3) . . ?
O6D Cl6 O6C 109.7(3) . . ?
O6B Cl6 O6C 109.2(3) . . ?
O1D Cl1A O1C 105.8(6) . . ?
O1D Cl1A O1A 115.8(7) . . ?
O1C Cl1A O1A 109.5(6) . . ?
O1D Cl1A O1B 110.4(6) . . ?
O1C Cl1A O1B 107.2(5) . . ?
O1A Cl1A O1B 107.9(6) . . ?
O1E Cl1B O1F 116.0(16) . . ?
O1E Cl1B O1H 113.0(17) . . ?
O1F Cl1B O1H 113.6(14) . . ?
O1E Cl1B O1G 104.2(16) . . ?
O1F Cl1B O1G 106.2(14) . . ?
O1H Cl1B O1G 102.0(14) . . ?
O2D Cl2 O2A 115.9(6) . . ?
O2D Cl2 O2B 111.0(5) . . ?
O2A Cl2 O2B 107.6(5) . . ?
O2D Cl2 O2C 108.5(5) . . ?
O2A Cl2 O2C 104.4(4) . . ?
O2B Cl2 O2C 109.1(4) . . ?
O3A Cl3A O3B 115.4(10) . . ?
O3A Cl3A O3D 107.0(13) . . ?
O3B Cl3A O3D 109.1(12) . . ?
O3A Cl3A O3C 112.9(8) . . ?
O3B Cl3A O3C 107.4(11) . . ?
O3D Cl3A O3C 104.4(11) . . ?
O3E Cl3B O3H 111.9(12) . . ?
O3E Cl3B O3G 111.9(14) . . ?
O3H Cl3B O3G 108.3(14) . . ?
O3E Cl3B O3F 112.6(10) . . ?
O3H Cl3B O3F 109.0(11) . . ?
O3G Cl3B O3F 102.6(14) . . ?
O3I Cl3C O3J 115.6(14) . . ?
O3I Cl3C O3K 108.4(14) . . ?
O3J Cl3C O3K 111.4(15) . . ?
O3I Cl3C O3L 112.2(17) . . ?
O3J Cl3C O3L 107.1(16) . . ?
O3K Cl3C O3L 101.2(16) . . ?
O4A Cl4A O4C 109.2(8) . . ?
O4A Cl4A O4B 106.1(9) . . ?
O4C Cl4A O4B 110.2(9) . . ?
O4A Cl4A O4D 114.8(8) . . ?
O4C Cl4A O4D 104.5(7) . . ?
O4B Cl4A O4D 112.0(9) . . ?
O4E Cl4B O4H 104.8(11) . . ?
O4E Cl4B O4G 109.7(12) . . ?
O4H Cl4B O4G 109.9(12) . . ?
O4E Cl4B O4F 112.8(13) . . ?
O4H Cl4B O4F 113.7(13) . . ?
O4G Cl4B O4F 106.0(13) . . ?
O5A Cl5A O5C 113.1(11) . . ?
O5A Cl5A O5B 107.0(12) . . ?
O5C Cl5A O5B 112.1(11) . . ?
O5A Cl5A O5D 106.2(11) . . ?
O5C Cl5A O5D 114.1(9) . . ?
O5B Cl5A O5D 103.6(11) . . ?
O5F Cl5B O5E 111.9(15) . . ?
O5F Cl5B O5H 109.3(17) . . ?
O5E Cl5B O5H 114.8(18) . . ?
O5F Cl5B O5G 103.9(16) . . ?
O5E Cl5B O5G 111.6(17) . . ?
O5H Cl5B O5G 104.6(18) . . ?
O5I Cl5C O5L 112.5(10) . . ?
O5I Cl5C O5K 107.1(15) . . ?
O5L Cl5C O5K 106.4(14) . . ?
O5I Cl5C O5J 110.4(9) . . ?
O5L Cl5C O5J 113.8(11) . . ?
O5K Cl5C O5J 106.1(14) . . ?
O7B Cl7 O7A 116.4(8) . . ?
O7B Cl7 O7C 109.6(8) . . ?
O7A Cl7 O7C 104.9(9) . . ?
O7B Cl7 O7D 114.2(8) . . ?
O7A Cl7 O7D 107.5(9) . . ?
O7C Cl7 O7D 103.0(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N121 2.038(6) . ?
Zn1 N21 2.079(6) . ?
Zn1 N31 2.127(7) . ?
Zn1 N111 2.151(7) . ?
Zn1 N131 2.339(6) . ?
Zn1 N11 2.348(6) . ?
Zn2 N91 2.080(6) . ?
Zn2 N191 2.095(6) . ?
Zn2 N101 2.182(6) . ?
Zn2 N81 2.185(5) . ?
Zn2 N181 2.190(6) . ?
Zn2 N201 2.205(7) . ?
Cu1 N141 1.982(5) . ?
Cu1 N41 2.031(5) . ?
Cu1 N51 2.060(5) . ?
Cu1 N151 2.095(5) . ?
Cu2 N71 2.016(6) . ?
Cu2 N171 2.033(6) . ?
Cu2 N161 2.078(5) . ?
Cu2 N61 2.097(5) . ?
N11 C16 1.321(9) . ?
N11 C12 1.346(9) . ?
C12 C13 1.410(11) . ?
C12 C26 1.460(11) . ?
C13 C14 1.371(12) . ?
C14 C15 1.375(11) . ?
C15 C16 1.386(11) . ?
N21 C26 1.338(10) . ?
N21 C22 1.364(10) . ?
C22 C23 1.424(11) . ?
C22 C32 1.450(12) . ?
C23 C24 1.385(13) . ?
C24 C25 1.386(12) . ?
C25 C26 1.403(11) . ?
N31 C32 1.311(10) . ?
N31 C35 1.377(10) . ?
C32 S33 1.714(9) . ?
S33 C34 1.695(9) . ?
C34 C35 1.382(11) . ?
C35 C36 1.501(11) . ?
C36 O37 1.410(9) . ?
O37 C46 1.421(8) . ?
N41 C42 1.300(8) . ?
N41 C45 1.388(8) . ?
C42 C56 1.472(8) . ?
C42 S43 1.725(6) . ?
S43 C44 1.723(7) . ?
C44 C45 1.358(10) . ?
C45 C46 1.483(9) . ?
N51 C52 1.343(8) . ?
N51 C56 1.353(8) . ?
C52 C53 1.399(9) . ?
C52 C62 1.511(10) . ?
C53 C54 1.357(10) . ?
C53 O300 1.362(8) . ?
C54 C55 1.380(9) . ?
C55 C56 1.382(9) . ?
N61 C62 1.307(9) . ?
N61 C66 1.361(9) . ?
C62 C63 1.425(9) . ?
C63 O315 1.335(9) . ?
C63 C64 1.392(11) . ?
C64 C65 1.363(11) . ?
C65 C66 1.370(10) . ?
C66 C72 1.470(10) . ?
N71 C72 1.290(9) . ?
N71 C75 1.394(9) . ?
C72 S73 1.725(7) . ?
S73 C74 1.714(8) . ?
C74 C75 1.351(10) . ?
C75 C76 1.490(10) . ?
C76 O77 1.415(8) . ?
O77 C86 1.432(8) . ?
N81 C82 1.318(8) . ?
N81 C85 1.374(8) . ?
C82 C92 1.468(9) . ?
C82 S83 1.720(6) . ?
S83 C84 1.709(7) . ?
C84 C85 1.393(9) . ?
C85 C86 1.506(9) . ?
N91 C92 1.328(8) . ?
N91 C96 1.335(8) . ?
C92 C93 1.361(10) . ?
C93 C94 1.397(12) . ?
C94 C95 1.380(13) . ?
C95 C96 1.363(11) . ?
C96 C102 1.491(11) . ?
N101 C102 1.325(10) . ?
N101 C106 1.358(10) . ?
C102 C103 1.387(10) . ?
C103 C104 1.378(13) . ?
C104 C105 1.351(14) . ?
C105 C106 1.376(11) . ?
N111 C116 1.344(10) . ?
N111 C112 1.354(10) . ?
C112 C113 1.373(11) . ?
C112 C122 1.481(10) . ?
C113 C114 1.374(13) . ?
C114 C115 1.390(14) . ?
C115 C116 1.404(13) . ?
N121 C122 1.343(9) . ?
N121 C126 1.349(9) . ?
C122 C123 1.376(10) . ?
C123 C124 1.390(10) . ?
C124 C125 1.385(10) . ?
C125 C126 1.391(10) . ?
C126 C132 1.469(10) . ?
N131 C132 1.308(9) . ?
N131 C135 1.379(9) . ?
C132 S133 1.711(7) . ?
S133 C134 1.711(8) . ?
C134 C135 1.374(10) . ?
C135 C136 1.487(10) . ?
C136 O137 1.435(9) . ?
O137 C146 1.444(8) . ?
N141 C142 1.337(9) . ?
N141 C145 1.377(9) . ?
C142 C156 1.469(10) . ?
C142 S143 1.705(7) . ?
S143 C144 1.695(9) . ?
C144 C145 1.371(11) . ?
C145 C146 1.490(11) . ?
N151 C152 1.339(8) . ?
N151 C156 1.346(8) . ?
C152 C153 1.385(9) . ?
C152 C162 1.486(10) . ?
C153 O400 1.355(8) . ?
C153 C154 1.383(10) . ?
C154 C155 1.354(10) . ?
C155 C156 1.402(10) . ?
N161 C162 1.331(8) . ?
N161 C166 1.372(8) . ?
C162 C163 1.430(10) . ?
C163 O415 1.334(9) . ?
C163 C164 1.381(11) . ?
C164 C165 1.349(11) . ?
C165 C166 1.371(10) . ?
C166 C172 1.450(10) . ?
N171 C172 1.314(9) . ?
N171 C175 1.376(9) . ?
C172 S173 1.715(7) . ?
S173 C174 1.657(9) . ?
C174 C175 1.373(10) . ?
C175 C176 1.486(11) . ?
C176 O177 1.427(9) . ?
O177 C186 1.426(9) . ?
N181 C182 1.340(9) . ?
N181 C185 1.343(9) . ?
C182 C196 1.434(11) . ?
C182 S183 1.724(7) . ?
S183 C184 1.658(10) . ?
C184 C185 1.416(11) . ?
C185 C186 1.476(11) . ?
N191 C196 1.321(9) . ?
N191 C192 1.372(9) . ?
C192 C193 1.378(11) . ?
C192 C202 1.443(11) . ?
C193 C194 1.379(13) . ?
C194 C195 1.367(12) . ?
C195 C196 1.415(11) . ?
N201 C206 1.326(10) . ?
N201 C202 1.358(10) . ?
C202 C203 1.387(11) . ?
C203 C204 1.339(13) . ?
C204 C205 1.364(14) . ?
C205 C206 1.382(12) . ?
O300 C301 1.390(11) . ?
C301 C31B 1.51(2) . ?
C301 C31A 1.543(17) . ?
C31A O32A 1.377(19) . ?
O32A C33A 1.523(19) . ?
C33A C34A 1.46(2) . ?
C34A O35A 1.438(19) . ?
O35A C36A 1.41(2) . ?
C36A C37A 1.52(2) . ?
C37A O309 1.420(16) . ?
C31B O32B 1.43(2) . ?
O32B C33B 1.53(2) . ?
C33B C34B 1.48(3) . ?
C34B O35B 1.45(3) . ?
O35B C36B 1.39(2) . ?
C36B C37B 1.44(2) . ?
C37B O309 1.41(2) . ?
O309 C310 1.390(12) . ?
C310 C311 1.468(15) . ?
C311 O312 1.418(13) . ?
O312 C313 1.417(10) . ?
C313 C314 1.450(11) . ?
C314 O315 1.458(9) . ?
O400 C401 1.432(7) . ?
C401 C402 1.4462 . ?
C402 O41A 1.317(18) . ?
C402 O41B 1.364(9) . ?
O41A C42A 1.51(2) . ?
C42A C43A 1.50(3) . ?
C43A O44A 1.42(3) . ?
O44A C45A 1.39(2) . ?
C45A C46A 1.56(2) . ?
C46A O47A 1.383(19) . ?
O47A C48A 1.446(18) . ?
C48A C411 1.353(16) . ?
O41B C42B 1.400(14) . ?
C42B C43B 1.505(18) . ?
C43B O44B 1.297(17) . ?
O44B C45B 1.439(18) . ?
C45B C46B 1.50(2) . ?
C46B O47B 1.50(2) . ?
O47B C48B 1.389(18) . ?
C48B C411 1.598(18) . ?
C411 O412 1.461(11) . ?
O412 C413 1.396(10) . ?
C413 C414 1.463(11) . ?
C414 O415 1.440(9) . ?
C500 C501 1.504(14) . ?
C501 N502 1.181(13) . ?
C503 C504 1.441(17) . ?
C504 N505 1.168(14) . ?
C506 C507 1.53(2) . ?
C507 N508 1.131(17) . ?
C509 C510 1.442(19) . ?
C510 O511 1.534(16) . ?
O511 C512 1.528(16) . ?
C512 C513 1.487(17) . ?
Cl6 O6A 1.419(5) . ?
Cl6 O6D 1.433(5) . ?
Cl6 O6B 1.437(5) . ?
Cl6 O6C 1.446(5) . ?
Cl1A O1D 1.412(9) . ?
Cl1A O1C 1.429(8) . ?
Cl1A O1A 1.438(8) . ?
Cl1A O1B 1.444(8) . ?
Cl1B O1E 1.383(13) . ?
Cl1B O1F 1.401(13) . ?
Cl1B O1H 1.456(13) . ?
Cl1B O1G 1.459(14) . ?
Cl2 O2D 1.386(11) . ?
Cl2 O2A 1.413(8) . ?
Cl2 O2B 1.431(7) . ?
Cl2 O2C 1.457(7) . ?
Cl3A O3A 1.387(10) . ?
Cl3A O3B 1.413(11) . ?
Cl3A O3D 1.454(13) . ?
Cl3A O3C 1.460(12) . ?
Cl3B O3E 1.359(11) . ?
Cl3B O3H 1.426(13) . ?
Cl3B O3G 1.457(14) . ?
Cl3B O3F 1.461(12) . ?
Cl3C O3I 1.376(13) . ?
Cl3C O3J 1.424(13) . ?
Cl3C O3K 1.454(14) . ?
Cl3C O3L 1.477(14) . ?
Cl4A O4A 1.422(9) . ?
Cl4A O4C 1.426(10) . ?
Cl4A O4B 1.437(9) . ?
Cl4A O4D 1.448(10) . ?
Cl4B O4E 1.418(12) . ?
Cl4B O4H 1.420(12) . ?
Cl4B O4G 1.427(12) . ?
Cl4B O4F 1.444(12) . ?
Cl5A O5A 1.414(12) . ?
Cl5A O5C 1.420(10) . ?
Cl5A O5B 1.433(12) . ?
Cl5A O5D 1.447(10) . ?
Cl5B O5F 1.406(14) . ?
Cl5B O5E 1.399(13) . ?
Cl5B O5H 1.448(14) . ?
Cl5B O5G 1.444(14) . ?
Cl5C O5I 1.384(11) . ?
Cl5C O5L 1.420(12) . ?
Cl5C O5K 1.457(13) . ?
Cl5C O5J 1.474(11) . ?
Cl7 O7B 1.407(8) . ?
Cl7 O7A 1.418(11) . ?
Cl7 O7C 1.433(11) . ?
Cl7 O7D 1.455(11) . ?
