#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:44:50 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045405.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_7045405
loop_
_publ_author_name
'López-Vidal, E M'
'Prokofjevs, A.'
'Gibbs-Hall, I C'
'Dale, E. J.'
'Quintela, J. M.'
'Peinador, C.'
_publ_section_title
;
 Studies towards the synthesis of Pd(ii)-containing [2] and [3]catenanes
 in aqueous media.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2492
_journal_page_last               2496
_journal_paper_doi               10.1039/c7dt04792d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C46 H54 Cl6 N4 O8 Zn2, C36 H32 N4, 2(Cl4 Zn), 3(O), 3(H2 O)'
_chemical_formula_sum            'C82 H92 Cl14 N8 O14 Zn4'
_chemical_formula_weight         2171.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-12-19 deposited with the CCDC.
2018-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                105.917(3)
_cell_angle_beta                 91.108(3)
_cell_angle_gamma                105.758(3)
_cell_formula_units_Z            2
_cell_length_a                   14.5280(10)
_cell_length_b                   16.6911(12)
_cell_length_c                   20.7097(14)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.653
_cell_measurement_theta_min      3.620
_cell_volume                     4623.9(6)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55819
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.694
_diffrn_reflns_theta_min         2.230
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    5.432
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1253 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.6146.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.046
_refine_diff_density_max         2.595
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         16113
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1102P)²+17.7325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14227
_reflns_number_total             16113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04792d2.cif
_cod_data_source_block           cx0479
_cod_depositor_comments
'Adding full bibliography for 7045404--7045405.cif.'
_cod_database_code               7045405
_shelxl_version_number           2013-4
_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_max   0.788
_shelx_estimated_absorpt_t_min   0.228
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O3S-H3SB = O3S-H3SA
 0.87 with sigma of 0.001
 H3SB-H3SA
 1.42 with sigma of 0.001
3.a Free rotating group:
 O5S(H5SA,H5SB), O6S(H6SA,H6SB)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C1A(H1AA,H1AB), C8A(H8AA,H8AB), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
  C35(H35A,H35B), C36(H36A,H36B), C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C,
 H31D), C32A(H32C,H32D), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D),
 C36A(H36C,H36D)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C3A(H3A), C4A(H4A), C6A(H6A), C7A(H7A),
  C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A),
 C17A(H17A), C18A(H18A), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
 C26(H26), C27(H27), C28(H28), C38(H38), C39(H39), C40(H40), C19A(H19A),
 C20A(H20A), C22A(H22A), C23A(H23A), C25A(H25A), C26A(H26A), C27A(H27A),
 C28A(H28A), C38A(H38A), C39A(H39A), C40A(H40A)
;
_olex2_date_sample_data_collection 2015-06-18
_olex2_date_sample_submission    2015-06-16
_olex2_submission_original_sample_id cx0479
_olex2_submission_special_instructions 'No special instructions were received'
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
N1 N 0.2481(2) 0.38431(19) 0.03794(16) 0.0126(6) Uani 1 1 d .
N2 N -0.2561(2) 0.24787(19) -0.01118(17) 0.0139(6) Uani 1 1 d .
C1 C 0.3615(3) 0.7658(2) 0.0246(2) 0.0160(8) Uani 1 1 d .
H1A H 0.3877 0.8138 0.0665 0.019 Uiso 1 1 calc R
H1B H 0.3954 0.7816 -0.0132 0.019 Uiso 1 1 calc R
C2 C 0.3761(2) 0.6820(2) 0.0317(2) 0.0140(7) Uani 1 1 d .
C3 C 0.3792(3) 0.6160(2) -0.0255(2) 0.0153(7) Uani 1 1 d .
H3 H 0.3826 0.6268 -0.0682 0.018 Uiso 1 1 calc R
C4 C 0.3772(3) 0.5343(2) -0.0203(2) 0.0159(8) Uani 1 1 d .
H4 H 0.3791 0.4893 -0.0596 0.019 Uiso 1 1 calc R
C5 C 0.3726(2) 0.5184(2) 0.0423(2) 0.0138(7) Uani 1 1 d .
C6 C 0.3776(3) 0.5865(2) 0.10020(19) 0.0145(7) Uani 1 1 d .
H6 H 0.3805 0.5772 0.1433 0.017 Uiso 1 1 calc R
C7 C 0.3785(3) 0.6682(2) 0.0952(2) 0.0156(8) Uani 1 1 d .
H7 H 0.3808 0.7143 0.1347 0.019 Uiso 1 1 calc R
C8 C 0.3543(3) 0.4259(2) 0.0457(2) 0.0153(8) Uani 1 1 d .
H8A H 0.3842 0.3928 0.0092 0.018 Uiso 1 1 calc R
H8B H 0.3828 0.4260 0.0895 0.018 Uiso 1 1 calc R
C9 C 0.2026(3) 0.3394(2) -0.02428(19) 0.0146(7) Uani 1 1 d .
H9 H 0.2390 0.3301 -0.0618 0.018 Uiso 1 1 calc R
C10 C 0.1040(3) 0.3071(2) -0.03372(19) 0.0145(7) Uani 1 1 d .
H10 H 0.0728 0.2757 -0.0777 0.017 Uiso 1 1 calc R
C11 C 0.0495(3) 0.3202(2) 0.02090(19) 0.0110(7) Uani 1 1 d .
C12 C 0.0993(3) 0.3641(2) 0.08513(19) 0.0148(7) Uani 1 1 d .
H12 H 0.0648 0.3717 0.1238 0.018 Uiso 1 1 calc R
C13 C 0.1982(3) 0.3962(2) 0.09231(19) 0.0157(8) Uani 1 1 d .
H13 H 0.2314 0.4269 0.1358 0.019 Uiso 1 1 calc R
C14 C -0.0571(3) 0.2923(2) 0.01082(19) 0.0119(7) Uani 1 1 d .
C15 C -0.1056(3) 0.2533(2) -0.0538(2) 0.0168(8) Uani 1 1 d .
H15 H -0.0699 0.2415 -0.0915 0.020 Uiso 1 1 calc R
C16 C -0.2044(3) 0.2316(3) -0.0639(2) 0.0181(8) Uani 1 1 d .
H16 H -0.2362 0.2051 -0.1082 0.022 Uiso 1 1 calc R
C17 C -0.2122(3) 0.2838(3) 0.0523(2) 0.0160(8) Uani 1 1 d .
H17 H -0.2499 0.2939 0.0891 0.019 Uiso 1 1 calc R
C18 C -0.1140(3) 0.3060(3) 0.0647(2) 0.0163(8) Uani 1 1 d .
H18 H -0.0844 0.3308 0.1097 0.020 Uiso 1 1 calc R
N1A N 0.2465(2) 0.1130(2) 0.46268(16) 0.0139(6) Uani 1 1 d .
N2A N 0.7506(2) 0.2513(2) 0.50787(17) 0.0161(7) Uani 1 1 d .
C1A C 0.1435(3) -0.2664(3) 0.4790(2) 0.0186(8) Uani 1 1 d .
H1AA H 0.1103 -0.2820 0.5170 0.022 Uiso 1 1 calc R
H1AB H 0.1176 -0.3149 0.4373 0.022 Uiso 1 1 calc R
C2A C 0.1266(3) -0.1842(2) 0.4712(2) 0.0160(8) Uani 1 1 d .
C3A C 0.1253(3) -0.1699(3) 0.4075(2) 0.0179(8) Uani 1 1 d .
H3A H 0.1257 -0.2153 0.3681 0.021 Uiso 1 1 calc R
C4A C 0.1236(3) -0.0893(3) 0.40204(19) 0.0161(8) Uani 1 1 d .
H4A H 0.1216 -0.0800 0.3589 0.019 Uiso 1 1 calc R
C5A C 0.1248(3) -0.0220(2) 0.45970(19) 0.0147(7) Uani 1 1 d .
C6A C 0.1191(3) -0.0382(3) 0.5223(2) 0.0165(8) Uani 1 1 d .
H6A H 0.1149 0.0063 0.5612 0.020 Uiso 1 1 calc R
C7A C 0.1195(3) -0.1192(3) 0.5276(2) 0.0175(8) Uani 1 1 d .
H7A H 0.1148 -0.1302 0.5703 0.021 Uiso 1 1 calc R
C8A C 0.1407(3) 0.0703(3) 0.4561(2) 0.0164(8) Uani 1 1 d .
H8AA H 0.1107 0.0696 0.4126 0.020 Uiso 1 1 calc R
H8AB H 0.1110 0.1030 0.4931 0.020 Uiso 1 1 calc R
C9A C 0.2948(3) 0.1072(2) 0.40695(19) 0.0151(7) Uani 1 1 d .
H9A H 0.2605 0.0807 0.3634 0.018 Uiso 1 1 calc R
C10A C 0.3936(3) 0.1397(2) 0.41359(19) 0.0143(7) Uani 1 1 d .
H10A H 0.4272 0.1361 0.3744 0.017 Uiso 1 1 calc R
C11A C 0.4449(3) 0.1781(2) 0.47768(19) 0.0122(7) Uani 1 1 d .
C12A C 0.3921(3) 0.1862(2) 0.53347(19) 0.0157(8) Uani 1 1 d .
H12A H 0.4243 0.2150 0.5775 0.019 Uiso 1 1 calc R
C13A C 0.2936(3) 0.1527(3) 0.52500(19) 0.0170(8) Uani 1 1 d .
H13A H 0.2584 0.1575 0.5634 0.020 Uiso 1 1 calc R
C14A C 0.5518(3) 0.2064(2) 0.48687(19) 0.0132(7) Uani 1 1 d .
C15A C 0.6073(3) 0.1871(3) 0.4333(2) 0.0171(8) Uani 1 1 d .
H15A H 0.5769 0.1580 0.3888 0.021 Uiso 1 1 calc R
C16A C 0.7056(3) 0.2101(3) 0.4451(2) 0.0166(8) Uani 1 1 d .
H16A H 0.7427 0.1967 0.4085 0.020 Uiso 1 1 calc R
C17A C 0.6998(3) 0.2724(3) 0.5604(2) 0.0212(8) Uani 1 1 d .
H17A H 0.7322 0.3021 0.6042 0.025 Uiso 1 1 calc R
C18A C 0.6011(3) 0.2510(3) 0.5507(2) 0.0196(8) Uani 1 1 d .
H18A H 0.5661 0.2669 0.5880 0.023 Uiso 1 1 calc R
Zn1 Zn -0.44831(4) 0.11988(4) 0.15306(3) 0.02436(16) Uani 1 1 d .
Cl1 Cl -0.42528(8) 0.25786(8) 0.14993(6) 0.0321(3) Uani 1 1 d .
Cl2 Cl -0.56394(8) 0.01470(8) 0.08334(6) 0.0379(3) Uani 1 1 d .
Cl3 Cl -0.46295(8) 0.11164(9) 0.26024(5) 0.0356(3) Uani 1 1 d .
O1 O 0.31289(18) 0.22650(18) 0.01129(14) 0.0166(6) Uani 1 1 d .
O2 O 0.36852(19) 0.27657(18) -0.10675(14) 0.0176(6) Uani 1 1 d .
O3 O 0.26843(18) 0.37298(18) -0.16388(13) 0.0162(5) Uani 1 1 d .
O4 O 0.13735(18) 0.47280(17) -0.10416(13) 0.0138(5) Uani 1 1 d .
N3 N -0.3140(3) 0.1064(3) 0.13479(18) 0.0278(8) Uani 1 1 d .
N4 N 0.1727(2) 0.1405(2) 0.09802(17) 0.0171(7) Uani 1 1 d .
C19 C -0.2891(3) 0.0742(3) 0.0732(2) 0.0201(8) Uani 1 1 d .
H19 H -0.3378 0.0468 0.0365 0.024 Uiso 1 1 calc R
C20 C -0.1945(3) 0.0797(3) 0.0616(2) 0.0186(8) Uani 1 1 d .
H20 H -0.1790 0.0570 0.0172 0.022 Uiso 1 1 calc R
C21 C -0.1225(3) 0.1182(3) 0.1146(2) 0.0187(8) Uani 1 1 d .
C22 C -0.1485(3) 0.1560(4) 0.1781(2) 0.0389(12) Uani 1 1 d .
H22 H -0.1009 0.1858 0.2153 0.047 Uiso 1 1 calc R
C23 C -0.2443(4) 0.1493(4) 0.1857(3) 0.0426(13) Uani 1 1 d .
H23 H -0.2614 0.1761 0.2286 0.051 Uiso 1 1 calc R
C24 C -0.0197(3) 0.1263(2) 0.1071(2) 0.0146(7) Uani 1 1 d .
C25 C 0.0179(3) 0.1151(2) 0.04466(19) 0.0158(8) Uani 1 1 d .
H25 H -0.0231 0.1021 0.0046 0.019 Uiso 1 1 calc R
C26 C 0.1146(3) 0.1232(2) 0.0415(2) 0.0161(8) Uani 1 1 d .
H26 H 0.1403 0.1164 -0.0008 0.019 Uiso 1 1 calc R
C27 C 0.1374(3) 0.1489(3) 0.1582(2) 0.0260(9) Uani 1 1 d .
H27 H 0.1791 0.1590 0.1973 0.031 Uiso 1 1 calc R
C28 C 0.0422(3) 0.1430(3) 0.1640(2) 0.0245(9) Uani 1 1 d .
H28 H 0.0187 0.1503 0.2071 0.029 Uiso 1 1 calc R
C29 C 0.2762(3) 0.1473(3) 0.0947(2) 0.0196(8) Uani 1 1 d .
H29A H 0.2837 0.0972 0.0586 0.023 Uiso 1 1 calc R
H29B H 0.3040 0.1452 0.1380 0.023 Uiso 1 1 calc R
C30 C 0.3302(3) 0.2318(3) 0.0806(2) 0.0190(8) Uani 1 1 d .
H30A H 0.3092 0.2804 0.1092 0.023 Uiso 1 1 calc R
H30B H 0.3999 0.2439 0.0923 0.023 Uiso 1 1 calc R
C31 C 0.3841(3) 0.1982(3) -0.0275(2) 0.0208(8) Uani 1 1 d .
H31A H 0.3847 0.1404 -0.0239 0.025 Uiso 1 1 calc R
H31B H 0.4482 0.2396 -0.0096 0.025 Uiso 1 1 calc R
C32 C 0.3635(3) 0.1926(3) -0.0999(2) 0.0221(9) Uani 1 1 d .
H32A H 0.4109 0.1690 -0.1269 0.026 Uiso 1 1 calc R
H32B H 0.2986 0.1524 -0.1175 0.026 Uiso 1 1 calc R
C33 C 0.3604(3) 0.2726(3) -0.1760(2) 0.0210(8) Uani 1 1 d .
H33A H 0.3011 0.2269 -0.1992 0.025 Uiso 1 1 calc R
H33B H 0.4159 0.2565 -0.1972 0.025 Uiso 1 1 calc R
C34 C 0.3575(3) 0.3584(3) -0.1848(2) 0.0189(8) Uani 1 1 d .
H34A H 0.4123 0.4058 -0.1571 0.023 Uiso 1 1 calc R
H34B H 0.3620 0.3573 -0.2327 0.023 Uiso 1 1 calc R
C35 C 0.2454(3) 0.4391(2) -0.18641(19) 0.0154(7) Uani 1 1 d .
H35A H 0.2541 0.4297 -0.2350 0.018 Uiso 1 1 calc R
H35B H 0.2887 0.4968 -0.1610 0.018 Uiso 1 1 calc R
C36 C 0.1429(3) 0.4362(3) -0.17530(18) 0.0158(8) Uani 1 1 d .
H36A H 0.1202 0.4700 -0.2014 0.019 Uiso 1 1 calc R
H36B H 0.1014 0.3754 -0.1909 0.019 Uiso 1 1 calc R
C37 C 0.0473(3) 0.4668(2) -0.08395(18) 0.0114(7) Uani 1 1 d .
C38 C -0.0364(3) 0.4291(2) -0.12633(18) 0.0136(7) Uani 1 1 d .
H38 H -0.0343 0.4063 -0.1735 0.016 Uiso 1 1 calc R
C39 C -0.1260(3) 0.4244(2) -0.09918(19) 0.0140(7) Uani 1 1 d .
H39 H -0.1837 0.3979 -0.1287 0.017 Uiso 1 1 calc R
C40 C -0.1314(3) 0.4571(2) -0.03173(18) 0.0112(7) Uani 1 1 d .
H40 H -0.1922 0.4530 -0.0147 0.013 Uiso 1 1 calc R
C41 C 0.0454(2) 0.5027(2) -0.01273(18) 0.0094(7) Uani 1 1 d .
Zn1A Zn 0.94428(4) 0.39716(4) 0.34675(3) 0.02665(17) Uani 1 1 d .
Cl1A Cl 0.91943(8) 0.25953(8) 0.35214(6) 0.0330(3) Uani 1 1 d .
Cl2A Cl 0.95367(9) 0.40045(8) 0.23815(5) 0.0354(3) Uani 1 1 d .
Cl3A Cl 1.06593(9) 0.49824(8) 0.41321(6) 0.0411(3) Uani 1 1 d .
O1A O 0.1816(2) 0.2685(2) 0.48558(15) 0.0261(7) Uani 1 1 d .
O2A O 0.1344(2) 0.22418(19) 0.60767(14) 0.0211(6) Uani 1 1 d .
O3A O 0.23468(19) 0.12487(19) 0.66430(14) 0.0191(6) Uani 1 1 d .
O4A O 0.36302(18) 0.02417(17) 0.60496(13) 0.0148(5) Uani 1 1 d .
N3A N 0.8112(3) 0.4130(3) 0.36628(18) 0.0285(8) Uani 1 1 d .
N4A N 0.3182(3) 0.3431(3) 0.39691(19) 0.0283(8) Uani 1 1 d .
C19A C 0.7447(4) 0.3943(5) 0.3140(3) 0.0518(16) Uani 1 1 d .
H19A H 0.7655 0.3906 0.2704 0.062 Uiso 1 1 calc R
C20A C 0.6486(4) 0.3803(4) 0.3206(3) 0.0467(15) Uani 1 1 d .
H20A H 0.6041 0.3675 0.2824 0.056 Uiso 1 1 calc R
C21A C 0.6170(3) 0.3849(3) 0.3840(2) 0.0212(8) Uani 1 1 d .
C22A C 0.6862(3) 0.4097(3) 0.4387(2) 0.0185(8) Uani 1 1 d .
H22A H 0.6677 0.4176 0.4832 0.022 Uiso 1 1 calc R
C23A C 0.7819(3) 0.4227(3) 0.4279(2) 0.0196(8) Uani 1 1 d .
H23A H 0.8284 0.4392 0.4656 0.024 Uiso 1 1 calc R
C24A C 0.5128(3) 0.3657(3) 0.3903(2) 0.0178(8) Uani 1 1 d .
C25A C 0.4473(3) 0.3219(4) 0.3332(2) 0.0370(12) Uani 1 1 d .
H25A H 0.4696 0.2996 0.2910 0.044 Uiso 1 1 calc R
C26A C 0.3510(4) 0.3107(4) 0.3378(3) 0.0453(14) Uani 1 1 d .
H26A H 0.3067 0.2798 0.2988 0.054 Uiso 1 1 calc R
C27A C 0.3785(3) 0.3781(3) 0.4539(2) 0.0241(9) Uani 1 1 d .
H27A H 0.3537 0.3952 0.4960 0.029 Uiso 1 1 calc R
C28A C 0.4754(3) 0.3895(3) 0.4521(2) 0.0204(8) Uani 1 1 d .
H28A H 0.5171 0.4136 0.4928 0.024 Uiso 1 1 calc R
C29A C 0.2144(3) 0.3399(4) 0.3985(3) 0.0347(11) Uani 1 1 d .
H29C H 0.1880 0.3391 0.3538 0.042 Uiso 1 1 calc R
H29D H 0.2080 0.3925 0.4324 0.042 Uiso 1 1 calc R
C30A C 0.1583(3) 0.2598(3) 0.4162(2) 0.0298(10) Uani 1 1 d .
H30C H 0.0886 0.2515 0.4076 0.036 Uiso 1 1 calc R
H30D H 0.1737 0.2081 0.3873 0.036 Uiso 1 1 calc R
C31A C 0.1168(3) 0.3026(3) 0.5287(2) 0.0284(10) Uani 1 1 d .
H31C H 0.0503 0.2643 0.5139 0.034 Uiso 1 1 calc R
H31D H 0.1191 0.3611 0.5252 0.034 Uiso 1 1 calc R
C32A C 0.1430(3) 0.3085(3) 0.6003(2) 0.0284(10) Uani 1 1 d .
H32C H 0.2100 0.3457 0.6147 0.034 Uiso 1 1 calc R
H32D H 0.1003 0.3357 0.6297 0.034 Uiso 1 1 calc R
C33A C 0.1490(3) 0.2304(3) 0.6769(2) 0.0251(9) Uani 1 1 d .
H33C H 0.0976 0.2509 0.7009 0.030 Uiso 1 1 calc R
H33D H 0.2114 0.2738 0.6967 0.030 Uiso 1 1 calc R
C34A C 0.1483(3) 0.1439(3) 0.6869(2) 0.0209(8) Uani 1 1 d .
H34C H 0.1453 0.1467 0.7351 0.025 Uiso 1 1 calc R
H34D H 0.0914 0.0977 0.6606 0.025 Uiso 1 1 calc R
C35A C 0.2557(3) 0.0582(3) 0.68753(19) 0.0176(8) Uani 1 1 d .
H35C H 0.2115 0.0008 0.6624 0.021 Uiso 1 1 calc R
H35D H 0.2469 0.0684 0.7361 0.021 Uiso 1 1 calc R
C36A C 0.3581(3) 0.0596(3) 0.67641(19) 0.0181(8) Uani 1 1 d .
H36C H 0.4008 0.1200 0.6927 0.022 Uiso 1 1 calc R
H36D H 0.3795 0.0243 0.7017 0.022 Uiso 1 1 calc R
C37A C 0.4530(3) 0.0311(2) 0.58430(18) 0.0123(7) Uani 1 1 d .
C38A C 0.5368(3) 0.0684(2) 0.62674(18) 0.0144(7) Uani 1 1 d .
H38A H 0.5348 0.0902 0.6740 0.017 Uiso 1 1 calc R
C39A C 0.6264(3) 0.0740(2) 0.59929(19) 0.0142(7) Uani 1 1 d .
H39A H 0.6842 0.1001 0.6287 0.017 Uiso 1 1 calc R
C40A C 0.6316(3) 0.0429(2) 0.53145(18) 0.0118(7) Uani 1 1 d .
H40A H 0.6923 0.0477 0.5141 0.014 Uiso 1 1 calc R
C41A C 0.4545(3) -0.0032(2) 0.51284(18) 0.0099(7) Uani 1 1 d .
Zn2 Zn 0.03741(4) -0.06642(3) 0.19177(3) 0.01881(15) Uani 1 1 d .
Cl4 Cl -0.10200(8) -0.08622(7) 0.13220(5) 0.0303(2) Uani 1 1 d .
Cl5 Cl 0.03496(8) -0.19204(6) 0.21729(5) 0.0245(2) Uani 1 1 d .
Cl6 Cl 0.06642(8) 0.04636(6) 0.28704(5) 0.0276(2) Uani 1 1 d .
Cl7 Cl 0.16143(8) -0.04317(7) 0.12642(5) 0.0289(2) Uani 1 1 d .
Zn2A Zn 0.53935(4) 0.43988(3) 0.68821(3) 0.02108(15) Uani 1 1 d .
Cl4A Cl 0.40219(8) 0.41137(8) 0.62345(6) 0.0368(3) Uani 1 1 d .
Cl5A Cl 0.54048(8) 0.31600(7) 0.71504(5) 0.0266(2) Uani 1 1 d .
Cl6A Cl 0.55653(10) 0.55204(7) 0.78295(5) 0.0356(3) Uani 1 1 d .
Cl7A Cl 0.66438(8) 0.46989(7) 0.62466(5) 0.0307(3) Uani 1 1 d .
O1S O 0.2551(3) 0.8184(3) 0.2322(2) 0.0478(10) Uani 1 1 d .
O2S O 0.2313(4) 0.3350(3) 0.2233(2) 0.0723(15) Uani 1 1 d .
O3S O 0.3111(3) 0.1063(3) 0.25050(19) 0.0468(9) Uani 1 1 d D
H3SA H 0.2748(17) 0.1386(16) 0.268(3) 0.070 Uiso 1 1 d DR
H3SB H 0.2751(18) 0.0556(12) 0.226(2) 0.070 Uiso 1 1 d DR
O4S O 0.4325(3) -0.1178(3) 0.1907(2) 0.0565(11) Uani 1 1 d .
O5S O 0.7592(3) 0.3271(3) 0.7243(2) 0.0478(10) Uani 1 1 d .
H5SA H 0.7642 0.2937 0.7492 0.072 Uiso 1 1 d G
H5SB H 0.7677 0.3799 0.7500 0.072 Uiso 1 1 d G
O6S O 0.8257(3) 0.5106(3) 0.7432(2) 0.0627(12) Uani 1 1 d .
H6SA H 0.8871 0.5208 0.7397 0.094 Uiso 1 1 d G
H6SB H 0.7949 0.4954 0.7033 0.094 Uiso 1 1 d G
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C9 N1 C8 119.3(3) . .
C13 N1 C8 119.8(3) . .
C13 N1 C9 120.8(3) . .
C16 N2 C1 118.8(3) . 2_565
C16 N2 C17 120.5(3) . .
C17 N2 C1 120.4(3) . 2_565
N2 C1 H1A 110.1 2_565 .
N2 C1 H1B 110.1 2_565 .
N2 C1 C2 108.1(3) 2_565 .
H1A C1 H1B 108.4 . .
C2 C1 H1A 110.1 . .
C2 C1 H1B 110.1 . .
C3 C2 C1 119.9(4) . .
C3 C2 C7 119.8(3) . .
C7 C2 C1 120.0(3) . .
C2 C3 H3 119.9 . .
C2 C3 C4 120.2(4) . .
C4 C3 H3 119.9 . .
C3 C4 H4 120.0 . .
C3 C4 C5 120.0(4) . .
C5 C4 H4 120.0 . .
C4 C5 C8 119.2(3) . .
C6 C5 C4 119.6(3) . .
C6 C5 C8 121.0(3) . .
C5 C6 H6 119.8 . .
C5 C6 C7 120.3(4) . .
C7 C6 H6 119.8 . .
C2 C7 H7 120.2 . .
C6 C7 C2 119.7(4) . .
C6 C7 H7 120.2 . .
N1 C8 C5 108.5(3) . .
N1 C8 H8A 110.0 . .
N1 C8 H8B 110.0 . .
C5 C8 H8A 110.0 . .
C5 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
N1 C9 H9 119.7 . .
N1 C9 C10 120.6(3) . .
C10 C9 H9 119.7 . .
C9 C10 H10 119.8 . .
C9 C10 C11 120.4(3) . .
C11 C10 H10 119.8 . .
C10 C11 C12 117.5(3) . .
C10 C11 C14 121.0(3) . .
C12 C11 C14 121.4(3) . .
C11 C12 H12 119.9 . .
C13 C12 C11 120.2(3) . .
C13 C12 H12 119.9 . .
N1 C13 C12 120.4(3) . .
N1 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C15 C14 C11 120.7(3) . .
C15 C14 C18 116.8(3) . .
C18 C14 C11 122.4(3) . .
C14 C15 H15 119.5 . .
C16 C15 C14 121.0(4) . .
C16 C15 H15 119.5 . .
N2 C16 C15 120.3(4) . .
N2 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
N2 C17 H17 119.5 . .
N2 C17 C18 121.1(4) . .
C18 C17 H17 119.5 . .
C14 C18 H18 119.9 . .
C17 C18 C14 120.2(4) . .
C17 C18 H18 119.9 . .
C9A N1A C8A 120.2(3) . .
C13A N1A C8A 118.8(3) . .
C13A N1A C9A 120.9(3) . .
C16A N2A C1A 120.3(3) . 2_656
C17A N2A C1A 119.0(3) . 2_656
C17A N2A C16A 120.5(3) . .
N2A C1A H1AA 110.0 2_656 .
N2A C1A H1AB 110.0 2_656 .
N2A C1A C2A 108.5(3) 2_656 .
H1AA C1A H1AB 108.4 . .
C2A C1A H1AA 110.0 . .
C2A C1A H1AB 110.0 . .
C3A C2A C1A 120.3(4) . .
C7A C2A C1A 120.1(4) . .
C7A C2A C3A 119.4(4) . .
C2A C3A H3A 120.0 . .
C4A C3A C2A 119.9(4) . .
C4A C3A H3A 120.0 . .
C3A C4A H4A 119.9 . .
C3A C4A C5A 120.2(4) . .
C5A C4A H4A 119.9 . .
C4A C5A C6A 119.7(4) . .
C4A C5A C8A 120.8(3) . .
C6A C5A C8A 119.4(3) . .
C5A C6A H6A 120.0 . .
C7A C6A C5A 120.0(4) . .
C7A C6A H6A 120.0 . .
C2A C7A C6A 120.5(4) . .
C2A C7A H7A 119.8 . .
C6A C7A H7A 119.8 . .
N1A C8A C5A 108.4(3) . .
N1A C8A H8AA 110.0 . .
N1A C8A H8AB 110.0 . .
C5A C8A H8AA 110.0 . .
C5A C8A H8AB 110.0 . .
H8AA C8A H8AB 108.4 . .
N1A C9A H9A 120.0 . .
N1A C9A C10A 120.0(3) . .
C10A C9A H9A 120.0 . .
C9A C10A H10A 119.8 . .
C9A C10A C11A 120.4(3) . .
C11A C10A H10A 119.8 . .
C10A C11A C14A 121.8(3) . .
C12A C11A C10A 117.6(3) . .
C12A C11A C14A 120.5(3) . .
C11A C12A H12A 119.9 . .
C13A C12A C11A 120.3(4) . .
C13A C12A H12A 119.9 . .
N1A C13A C12A 120.6(4) . .
N1A C13A H13A 119.7 . .
C12A C13A H13A 119.7 . .
C15A C14A C11A 122.2(3) . .
C18A C14A C11A 120.6(3) . .
C18A C14A C15A 117.1(3) . .
C14A C15A H15A 120.0 . .
C16A C15A C14A 120.0(4) . .
C16A C15A H15A 120.0 . .
N2A C16A C15A 121.2(4) . .
N2A C16A H16A 119.4 . .
C15A C16A H16A 119.4 . .
N2A C17A H17A 119.9 . .
N2A C17A C18A 120.3(4) . .
C18A C17A H17A 119.9 . .
C14A C18A H18A 119.6 . .
C17A C18A C14A 120.9(4) . .
C17A C18A H18A 119.6 . .
Cl1 Zn1 Cl3 110.64(5) . .
Cl2 Zn1 Cl1 118.91(5) . .
Cl2 Zn1 Cl3 109.63(5) . .
N3 Zn1 Cl1 99.93(12) . .
N3 Zn1 Cl2 112.47(12) . .
N3 Zn1 Cl3 103.98(11) . .
C31 O1 C30 111.6(3) . .
C33 O2 C32 110.1(3) . .
C35 O3 C34 113.1(3) . .
C37 O4 C36 116.6(3) . .
C19 N3 Zn1 123.9(3) . .
C19 N3 C23 118.6(4) . .
C23 N3 Zn1 116.0(3) . .
C26 N4 C29 120.6(3) . .
C27 N4 C26 120.7(3) . .
C27 N4 C29 118.7(3) . .
N3 C19 H19 119.0 . .
N3 C19 C20 122.0(4) . .
C20 C19 H19 119.0 . .
C19 C20 H20 120.0 . .
C19 C20 C21 120.0(4) . .
C21 C20 H20 120.0 . .
C20 C21 C22 117.6(4) . .
C20 C21 C24 123.9(4) . .
C22 C21 C24 118.4(4) . .
C21 C22 H22 120.5 . .
C23 C22 C21 119.0(4) . .
C23 C22 H22 120.5 . .
N3 C23 C22 122.5(5) . .
N3 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C25 C24 C21 123.0(4) . .
C28 C24 C21 118.9(4) . .
C28 C24 C25 118.1(4) . .
C24 C25 H25 120.1 . .
C26 C25 C24 119.7(4) . .
C26 C25 H25 120.1 . .
N4 C26 C25 120.4(4) . .
N4 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
N4 C27 H27 119.5 . .
N4 C27 C28 121.0(4) . .
C28 C27 H27 119.5 . .
C24 C28 H28 120.0 . .
C27 C28 C24 120.0(4) . .
C27 C28 H28 120.0 . .
N4 C29 H29A 109.5 . .
N4 C29 H29B 109.5 . .
N4 C29 C30 110.8(3) . .
H29A C29 H29B 108.1 . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
O1 C30 C29 111.1(3) . .
O1 C30 H30A 109.4 . .
O1 C30 H30B 109.4 . .
C29 C30 H30A 109.4 . .
C29 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
O1 C31 H31A 109.6 . .
O1 C31 H31B 109.6 . .
O1 C31 C32 110.3(3) . .
H31A C31 H31B 108.1 . .
C32 C31 H31A 109.6 . .
C32 C31 H31B 109.6 . .
O2 C32 C31 110.5(3) . .
O2 C32 H32A 109.6 . .
O2 C32 H32B 109.6 . .
C31 C32 H32A 109.6 . .
C31 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
O2 C33 H33A 109.4 . .
O2 C33 H33B 109.4 . .
O2 C33 C34 111.2(3) . .
H33A C33 H33B 108.0 . .
C34 C33 H33A 109.4 . .
C34 C33 H33B 109.4 . .
O3 C34 C33 108.1(3) . .
O3 C34 H34A 110.1 . .
O3 C34 H34B 110.1 . .
C33 C34 H34A 110.1 . .
C33 C34 H34B 110.1 . .
H34A C34 H34B 108.4 . .
O3 C35 H35A 109.9 . .
O3 C35 H35B 109.9 . .
O3 C35 C36 108.9(3) . .
H35A C35 H35B 108.3 . .
C36 C35 H35A 109.9 . .
C36 C35 H35B 109.9 . .
O4 C36 C35 108.8(3) . .
O4 C36 H36A 109.9 . .
O4 C36 H36B 109.9 . .
C35 C36 H36A 109.9 . .
C35 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
O4 C37 C38 124.6(3) . .
O4 C37 C41 114.5(3) . .
C38 C37 C41 120.9(3) . .
C37 C38 H38 120.3 . .
C37 C38 C39 119.5(3) . .
C39 C38 H38 120.3 . .
C38 C39 H39 119.1 . .
C40 C39 C38 121.7(3) . .
C40 C39 H39 119.1 . .
C39 C40 H40 120.3 . .
C39 C40 C41 119.5(3) . 2_565
C41 C40 H40 120.3 2_565 .
C40 C41 C37 121.6(3) 2_565 .
C41 C41 C37 118.1(4) 2_565 .
C41 C41 C40 120.2(4) 2_565 2_565
Cl1A Zn1A Cl2A 110.17(5) . .
Cl3A Zn1A Cl1A 117.06(5) . .
Cl3A Zn1A Cl2A 110.52(5) . .
N3A Zn1A Cl1A 99.82(12) . .
N3A Zn1A Cl2A 103.23(11) . .
N3A Zn1A Cl3A 114.81(12) . .
C30A O1A C31A 112.8(3) . .
C33A O2A C32A 109.7(3) . .
C35A O3A C34A 113.2(3) . .
C37A O4A C36A 116.4(3) . .
C19A N3A Zn1A 118.8(3) . .
C23A N3A Zn1A 121.7(3) . .
C23A N3A C19A 117.9(4) . .
C26A N4A C29A 119.5(4) . .
C27A N4A C26A 120.1(4) . .
C27A N4A C29A 120.4(4) . .
N3A C19A H19A 118.4 . .
N3A C19A C20A 123.2(5) . .
C20A C19A H19A 118.4 . .
C19A C20A H20A 120.5 . .
C19A C20A C21A 119.0(5) . .
C21A C20A H20A 120.5 . .
C20A C21A C22A 117.7(4) . .
C20A C21A C24A 118.8(4) . .
C22A C21A C24A 123.5(4) . .
C21A C22A H22A 120.2 . .
C23A C22A C21A 119.7(4) . .
C23A C22A H22A 120.2 . .
N3A C23A C22A 122.2(4) . .
N3A C23A H23A 118.9 . .
C22A C23A H23A 118.9 . .
C25A C24A C21A 119.9(4) . .
C25A C24A C28A 117.3(4) . .
C28A C24A C21A 122.8(4) . .
C24A C25A H25A 120.0 . .
C26A C25A C24A 120.1(5) . .
C26A C25A H25A 120.0 . .
N4A C26A C25A 120.8(5) . .
N4A C26A H26A 119.6 . .
C25A C26A H26A 119.6 . .
N4A C27A H27A 119.6 . .
N4A C27A C28A 120.9(4) . .
C28A C27A H27A 119.6 . .
C24A C28A H28A 120.0 . .
C27A C28A C24A 120.0(4) . .
C27A C28A H28A 120.0 . .
N4A C29A H29C 109.6 . .
N4A C29A H29D 109.6 . .
N4A C29A C30A 110.3(4) . .
H29C C29A H29D 108.1 . .
C30A C29A H29C 109.6 . .
C30A C29A H29D 109.6 . .
O1A C30A C29A 110.2(4) . .
O1A C30A H30C 109.6 . .
O1A C30A H30D 109.6 . .
C29A C30A H30C 109.6 . .
C29A C30A H30D 109.6 . .
H30C C30A H30D 108.1 . .
O1A C31A H31C 109.5 . .
O1A C31A H31D 109.5 . .
O1A C31A C32A 110.6(4) . .
H31C C31A H31D 108.1 . .
C32A C31A H31C 109.5 . .
C32A C31A H31D 109.5 . .
O2A C32A C31A 110.8(4) . .
O2A C32A H32C 109.5 . .
O2A C32A H32D 109.5 . .
C31A C32A H32C 109.5 . .
C31A C32A H32D 109.5 . .
H32C C32A H32D 108.1 . .
O2A C33A H33C 109.3 . .
O2A C33A H33D 109.3 . .
O2A C33A C34A 111.6(3) . .
H33C C33A H33D 108.0 . .
C34A C33A H33C 109.3 . .
C34A C33A H33D 109.3 . .
O3A C34A C33A 108.0(3) . .
O3A C34A H34C 110.1 . .
O3A C34A H34D 110.1 . .
C33A C34A H34C 110.1 . .
C33A C34A H34D 110.1 . .
H34C C34A H34D 108.4 . .
O3A C35A H35C 110.0 . .
O3A C35A H35D 110.0 . .
O3A C35A C36A 108.4(3) . .
H35C C35A H35D 108.4 . .
C36A C35A H35C 110.0 . .
C36A C35A H35D 110.0 . .
O4A C36A C35A 108.4(3) . .
O4A C36A H36C 110.0 . .
O4A C36A H36D 110.0 . .
C35A C36A H36C 110.0 . .
C35A C36A H36D 110.0 . .
H36C C36A H36D 108.4 . .
O4A C37A C38A 124.4(3) . .
O4A C37A C41A 114.5(3) . .
C38A C37A C41A 121.1(3) . .
C37A C38A H38A 120.3 . .
C37A C38A C39A 119.4(3) . .
C39A C38A H38A 120.3 . .
C38A C39A H39A 119.2 . .
C40A C39A C38A 121.6(3) . .
C40A C39A H39A 119.2 . .
C39A C40A H40A 120.2 . .
C39A C40A C41A 119.5(3) . 2_656
C41A C40A H40A 120.2 2_656 .
C40A C41A C37A 121.7(3) 2_656 .
C40A C41A C41A 120.4(4) 2_656 2_656
C41A C41A C37A 118.0(4) 2_656 .
Cl4 Zn2 Cl5 109.11(4) . .
Cl4 Zn2 Cl6 112.36(5) . .
Cl4 Zn2 Cl7 109.72(5) . .
Cl6 Zn2 Cl5 110.37(4) . .
Cl6 Zn2 Cl7 109.37(4) . .
Cl7 Zn2 Cl5 105.70(4) . .
Cl4A Zn2A Cl5A 107.90(5) . .
Cl4A Zn2A Cl6A 112.56(5) . .
Cl4A Zn2A Cl7A 107.91(5) . .
Cl5A Zn2A Cl7A 107.34(5) . .
Cl6A Zn2A Cl5A 110.57(4) . .
Cl6A Zn2A Cl7A 110.37(5) . .
H3SA O3S H3SB 109.39(18) . .
H5SA O5S H5SB 109.5 . .
H6SA O6S H6SB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C8 1.495(5) .
N1 C9 1.352(5) .
N1 C13 1.349(5) .
N2 C1 1.494(5) 2_565
N2 C16 1.345(5) .
N2 C17 1.351(5) .
C1 N2 1.494(5) 2_565
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.515(5) .
C2 C3 1.390(6) .
C2 C7 1.397(6) .
C3 H3 0.9500 .
C3 C4 1.390(5) .
C4 H4 0.9500 .
C4 C5 1.394(6) .
C5 C6 1.392(6) .
C5 C8 1.516(5) .
C6 H6 0.9500 .
C6 C7 1.392(6) .
C7 H7 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9 0.9500 .
C9 C10 1.375(5) .
C10 H10 0.9500 .
C10 C11 1.395(5) .
C11 C12 1.403(5) .
C11 C14 1.484(5) .
C12 H12 0.9500 .
C12 C13 1.379(5) .
C13 H13 0.9500 .
C14 C15 1.396(5) .
C14 C18 1.407(5) .
C15 H15 0.9500 .
C15 C16 1.379(6) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C17 C18 1.372(5) .
C18 H18 0.9500 .
N1A C8A 1.494(5) .
N1A C9A 1.356(5) .
N1A C13A 1.350(5) .
N2A C1A 1.496(5) 2_656
N2A C16A 1.349(5) .
N2A C17A 1.347(5) .
C1A N2A 1.496(5) 2_656
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C1A C2A 1.508(5) .
C2A C3A 1.405(6) .
C2A C7A 1.387(6) .
C3A H3A 0.9500 .
C3A C4A 1.386(6) .
C4A H4A 0.9500 .
C4A C5A 1.393(6) .
C5A C6A 1.394(6) .
C5A C8A 1.519(5) .
C6A H6A 0.9500 .
C6A C7A 1.389(6) .
C7A H7A 0.9500 .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C9A H9A 0.9500 .
C9A C10A 1.380(6) .
C10A H10A 0.9500 .
C10A C11A 1.401(5) .
C11A C12A 1.395(5) .
C11A C14A 1.488(5) .
C12A H12A 0.9500 .
C12A C13A 1.376(6) .
C13A H13A 0.9500 .
C14A C15A 1.401(5) .
C14A C18A 1.397(5) .
C15A H15A 0.9500 .
C15A C16A 1.373(6) .
C16A H16A 0.9500 .
C17A H17A 0.9500 .
C17A C18A 1.376(6) .
C18A H18A 0.9500 .
Zn1 Cl1 2.2548(13) .
Zn1 Cl2 2.2143(13) .
Zn1 Cl3 2.2718(12) .
Zn1 N3 2.054(4) .
O1 C30 1.426(5) .
O1 C31 1.424(5) .
O2 C32 1.430(5) .
O2 C33 1.419(5) .
O3 C34 1.434(5) .
O3 C35 1.423(5) .
O4 C36 1.445(4) .
O4 C37 1.368(4) .
N3 C19 1.339(6) .
N3 C23 1.342(6) .
N4 C26 1.344(5) .
N4 C27 1.342(6) .
N4 C29 1.482(5) .
C19 H19 0.9500 .
C19 C20 1.382(6) .
C20 H20 0.9500 .
C20 C21 1.385(6) .
C21 C22 1.401(6) .
C21 C24 1.478(5) .
C22 H22 0.9500 .
C22 C23 1.382(7) .
C23 H23 0.9500 .
C24 C25 1.398(5) .
C24 C28 1.385(6) .
C25 H25 0.9500 .
C25 C26 1.379(6) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C27 C28 1.369(6) .
C28 H28 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.525(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.495(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.505(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.502(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.372(5) .
C37 C41 1.436(5) .
C38 H38 0.9500 .
C38 C39 1.419(5) .
C39 H39 0.9500 .
C39 C40 1.366(5) .
C40 H40 0.9500 .
C40 C41 1.421(5) 2_565
C41 C40 1.421(5) 2_565
C41 C41 1.420(7) 2_565
Zn1A Cl1A 2.2608(14) .
Zn1A Cl2A 2.2707(12) .
Zn1A Cl3A 2.2084(13) .
Zn1A N3A 2.054(4) .
O1A C30A 1.429(6) .
O1A C31A 1.433(6) .
O2A C32A 1.429(5) .
O2A C33A 1.416(5) .
O3A C34A 1.432(5) .
O3A C35A 1.427(5) .
O4A C36A 1.446(4) .
O4A C37A 1.368(5) .
N3A C19A 1.347(7) .
N3A C23A 1.335(6) .
N4A C26A 1.349(7) .
N4A C27A 1.344(6) .
N4A C29A 1.495(6) .
C19A H19A 0.9500 .
C19A C20A 1.368(8) .
C20A H20A 0.9500 .
C20A C21A 1.388(7) .
C21A C22A 1.393(6) .
C21A C24A 1.475(6) .
C22A H22A 0.9500 .
C22A C23A 1.380(6) .
C23A H23A 0.9500 .
C24A C25A 1.394(6) .
C24A C28A 1.398(6) .
C25A H25A 0.9500 .
C25A C26A 1.370(7) .
C26A H26A 0.9500 .
C27A H27A 0.9500 .
C27A C28A 1.371(6) .
C28A H28A 0.9500 .
C29A H29C 0.9900 .
C29A H29D 0.9900 .
C29A C30A 1.507(7) .
C30A H30C 0.9900 .
C30A H30D 0.9900 .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C31A C32A 1.494(7) .
C32A H32C 0.9900 .
C32A H32D 0.9900 .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C33A C34A 1.512(6) .
C34A H34C 0.9900 .
C34A H34D 0.9900 .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C35A C36A 1.506(5) .
C36A H36C 0.9900 .
C36A H36D 0.9900 .
C37A C38A 1.374(5) .
C37A C41A 1.436(5) .
C38A H38A 0.9500 .
C38A C39A 1.421(5) .
C39A H39A 0.9500 .
C39A C40A 1.369(5) .
C40A H40A 0.9500 .
C40A C41A 1.420(5) 2_656
C41A C40A 1.420(5) 2_656
C41A C41A 1.422(7) 2_656
Zn2 Cl4 2.2472(12) .
Zn2 Cl5 2.2902(11) .
Zn2 Cl6 2.2613(11) .
Zn2 Cl7 2.2871(11) .
Zn2A Cl4A 2.2422(13) .
Zn2A Cl5A 2.2877(11) .
Zn2A Cl6A 2.2648(12) .
Zn2A Cl7A 2.2895(12) .
O3S H3SA 0.8701(10) .
O3S H3SB 0.8700(10) .
O5S H5SA 0.8699 .
O5S H5SB 0.8699 .
O6S H6SA 0.8699 .
O6S H6SB 0.8705 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C9 C10 C11 0.0(6) . .
N2 C1 C2 C3 83.7(4) 2_565 .
N2 C1 C2 C7 -91.0(4) 2_565 .
N2 C17 C18 C14 0.5(6) . .
C1 N2 C16 C15 172.3(3) 2_565 .
C1 N2 C17 C18 -172.5(3) 2_565 .
C1 C2 C3 C4 -169.9(3) . .
C1 C2 C7 C6 170.5(3) . .
C2 C3 C4 C5 -0.3(5) . .
C3 C2 C7 C6 -4.2(5) . .
C3 C4 C5 C6 -5.1(5) . .
C3 C4 C5 C8 170.1(3) . .
C4 C5 C6 C7 5.8(5) . .
C4 C5 C8 N1 -86.9(4) . .
C5 C6 C7 C2 -1.1(5) . .
C6 C5 C8 N1 88.3(4) . .
C7 C2 C3 C4 4.9(5) . .
C8 N1 C9 C10 -174.2(3) . .
C8 N1 C13 C12 174.8(3) . .
C8 C5 C6 C7 -169.3(3) . .
C9 N1 C8 C5 91.9(4) . .
C9 N1 C13 C12 -1.3(5) . .
C9 C10 C11 C12 -2.5(5) . .
C9 C10 C11 C14 174.9(3) . .
C10 C11 C12 C13 3.1(5) . .
C10 C11 C14 C15 -1.0(5) . .
C10 C11 C14 C18 -178.7(3) . .
C11 C12 C13 N1 -1.3(6) . .
C11 C14 C15 C16 -176.3(3) . .
C11 C14 C18 C17 176.0(3) . .
C12 C11 C14 C15 176.2(3) . .
C12 C11 C14 C18 -1.5(5) . .
C13 N1 C8 C5 -84.3(4) . .
C13 N1 C9 C10 1.9(5) . .
C14 C11 C12 C13 -174.2(3) . .
C14 C15 C16 N2 0.1(6) . .
C15 C14 C18 C17 -1.8(5) . .
C16 N2 C17 C18 1.2(6) . .
C17 N2 C16 C15 -1.5(6) . .
C18 C14 C15 C16 1.5(5) . .
N1A C9A C10A C11A 0.7(5) . .
N2A C1A C2A C3A 89.2(4) 2_656 .
N2A C1A C2A C7A -85.9(4) 2_656 .
N2A C17A C18A C14A 0.8(6) . .
C1A N2A C16A C15A 172.8(3) 2_656 .
C1A N2A C17A C18A -173.3(4) 2_656 .
C1A C2A C3A C4A -170.8(3) . .
C1A C2A C7A C6A 169.8(3) . .
C2A C3A C4A C5A 1.1(6) . .
C3A C2A C7A C6A -5.3(6) . .
C3A C4A C5A C6A -5.7(5) . .
C3A C4A C5A C8A 169.1(3) . .
C4A C5A C6A C7A 4.8(5) . .
C4A C5A C8A N1A -85.7(4) . .
C5A C6A C7A C2A 0.7(6) . .
C6A C5A C8A N1A 89.2(4) . .
C7A C2A C3A C4A 4.4(5) . .
C8A N1A C9A C10A -174.0(3) . .
C8A N1A C13A C12A 174.4(3) . .
C8A C5A C6A C7A -170.1(3) . .
C9A N1A C8A C5A 89.2(4) . .
C9A N1A C13A C12A -1.7(6) . .
C9A C10A C11A C12A -3.5(5) . .
C9A C10A C11A C14A 174.3(3) . .
C10A C11A C12A C13A 3.8(5) . .
C10A C11A C14A C15A -8.0(5) . .
C10A C11A C14A C18A 174.5(4) . .
C11A C12A C13A N1A -1.3(6) . .
C11A C14A C15A C16A -176.0(3) . .
C11A C14A C18A C17A 175.7(4) . .
C12A C11A C14A C15A 169.8(4) . .
C12A C11A C14A C18A -7.7(5) . .
C13A N1A C8A C5A -86.9(4) . .
C13A N1A C9A C10A 1.9(5) . .
C14A C11A C12A C13A -174.0(3) . .
C14A C15A C16A N2A 0.0(6) . .
C15A C14A C18A C17A -2.0(6) . .
C16A N2A C17A C18A 0.9(6) . .
C17A N2A C16A C15A -1.3(6) . .
C18A C14A C15A C16A 1.5(5) . .
Zn1 N3 C19 C20 168.9(3) . .
Zn1 N3 C23 C22 -171.2(5) . .
O1 C31 C32 O2 63.0(4) . .
O2 C33 C34 O3 -68.5(4) . .
O3 C35 C36 O4 74.9(4) . .
O4 C37 C38 C39 178.2(3) . .
O4 C37 C41 C40 1.5(5) . 2_565
O4 C37 C41 C41 -178.5(4) . 2_565
N3 C19 C20 C21 1.0(6) . .
N4 C27 C28 C24 1.4(7) . .
N4 C29 C30 O1 -76.5(4) . .
C19 N3 C23 C22 -4.8(8) . .
C19 C20 C21 C22 -4.4(6) . .
C19 C20 C21 C24 179.5(4) . .
C20 C21 C22 C23 3.4(8) . .
C20 C21 C24 C25 15.8(6) . .
C20 C21 C24 C28 -162.2(4) . .
C21 C22 C23 N3 1.3(9) . .
C21 C24 C25 C26 -179.6(4) . .
C21 C24 C28 C27 178.6(4) . .
C22 C21 C24 C25 -160.3(4) . .
C22 C21 C24 C28 21.7(6) . .
C23 N3 C19 C20 3.7(7) . .
C24 C21 C22 C23 179.7(5) . .
C24 C25 C26 N4 0.9(6) . .
C25 C24 C28 C27 0.5(6) . .
C26 N4 C27 C28 -2.3(6) . .
C26 N4 C29 C30 73.4(5) . .
C27 N4 C26 C25 1.1(6) . .
C27 N4 C29 C30 -109.0(4) . .
C28 C24 C25 C26 -1.7(6) . .
C29 N4 C26 C25 178.6(3) . .
C29 N4 C27 C28 -179.8(4) . .
C30 O1 C31 C32 179.5(3) . .
C31 O1 C30 C29 -92.7(4) . .
C32 O2 C33 C34 175.4(3) . .
C33 O2 C32 C31 173.0(3) . .
C34 O3 C35 C36 167.9(3) . .
C35 O3 C34 C33 -164.0(3) . .
C36 O4 C37 C38 -0.2(5) . .
C36 O4 C37 C41 179.0(3) . .
C37 O4 C36 C35 -173.2(3) . .
C37 C38 C39 C40 0.5(6) . .
C38 C37 C41 C40 -179.2(3) . 2_565
C38 C37 C41 C41 0.7(6) . 2_565
C38 C39 C40 C41 0.3(5) . 2_565
C41 C37 C38 C39 -1.0(5) . .
Zn1A N3A C19A C20A 162.1(6) . .
Zn1A N3A C23A C22A -161.9(3) . .
O1A C31A C32A O2A -62.9(5) . .
O2A C33A C34A O3A 71.1(4) . .
O3A C35A C36A O4A -73.3(4) . .
O4A C37A C38A C39A -178.4(3) . .
O4A C37A C41A C40A -1.5(5) . 2_656
O4A C37A C41A C41A 178.7(4) . 2_656
N3A C19A C20A C21A -0.3(11) . .
N4A C27A C28A C24A 0.9(6) . .
N4A C29A C30A O1A 71.4(5) . .
C19A N3A C23A C22A 3.5(7) . .
C19A C20A C21A C22A 4.3(9) . .
C19A C20A C21A C24A -177.2(5) . .
C20A C21A C22A C23A -4.4(7) . .
C20A C21A C24A C25A 17.0(7) . .
C20A C21A C24A C28A -163.2(5) . .
C21A C22A C23A N3A 0.5(6) . .
C21A C24A C25A C26A -174.2(5) . .
C21A C24A C28A C27A 173.2(4) . .
C22A C21A C24A C25A -164.7(4) . .
C22A C21A C24A C28A 15.1(6) . .
C23A N3A C19A C20A -3.6(10) . .
C24A C21A C22A C23A 177.2(4) . .
C24A C25A C26A N4A 1.1(9) . .
C25A C24A C28A C27A -7.0(6) . .
C26A N4A C27A C28A 6.5(7) . .
C26A N4A C29A C30A 94.5(5) . .
C27A N4A C26A C25A -7.6(8) . .
C27A N4A C29A C30A -85.7(6) . .
C28A C24A C25A C26A 6.0(7) . .
C29A N4A C26A C25A 172.2(5) . .
C29A N4A C27A C28A -173.3(4) . .
C30A O1A C31A C32A 178.8(4) . .
C31A O1A C30A C29A 93.7(4) . .
C32A O2A C33A C34A -175.5(3) . .
C33A O2A C32A C31A -173.4(4) . .
C34A O3A C35A C36A -165.7(3) . .
C35A O3A C34A C33A 163.8(3) . .
C36A O4A C37A C38A 0.5(5) . .
C36A O4A C37A C41A -178.8(3) . .
C37A O4A C36A C35A 171.4(3) . .
C37A C38A C39A C40A -0.3(6) . .
C38A C37A C41A C40A 179.2(3) . 2_656
C38A C37A C41A C41A -0.6(6) . 2_656
C38A C39A C40A C41A -0.5(5) . 2_656
C41A C37A C38A C39A 0.9(6) . .
