#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:56:56 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179605 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506979.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_4506979
loop_
_publ_author_name
'Banerjee, Subhabrata'
'Adarsh, N. N.'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Solvent-Driven Structural Diversities in ZnIICoordination Polymers and
 Complexes Derived from Bis-pyridyl Ligands Equipped with a
 Hydrogen-Bond-Capable Urea Backbone
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6061
_journal_paper_doi               10.1021/cg301190d
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C34 H38 Cl4 N8 O2 Zn2'
_chemical_formula_weight         863.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2y'
_symmetry_space_group_name_H-M   'P 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.963(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0778(10)
_cell_length_b                   9.3016(7)
_cell_length_c                   16.7013(12)
_cell_measurement_temperature    100(2)
_cell_volume                     1932.6(3)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Phi-Omega scan'
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21282
_diffrn_reflns_theta_full        27.76
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8133
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0215P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                6717
_reflns_number_total             8133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301190d_si_002.cif
_cod_data_source_block           CP4
_cod_original_cell_volume        1932.6(2)
_cod_original_sg_symbol_H-M      P2
_cod_database_code               4506979
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
Zn1 Zn 1.0000 0.99580(5) 1.0000 0.02157(10) Uani 1 2 d S
Zn2 Zn 0.0000 1.00760(5) 0.5000 0.01838(9) Uani 1 2 d S
Zn3 Zn 0.973478(19) 0.50560(3) 0.742327(16) 0.01989(7) Uani 1 1 d .
Cl1 Cl 1.09546(6) 1.10330(9) 0.92700(4) 0.03651(19) Uani 1 1 d .
Cl2 Cl -0.10198(5) 1.11400(8) 0.56838(4) 0.02474(15) Uani 1 1 d .
Cl3 Cl 0.87209(5) 0.61319(8) 0.62486(4) 0.03056(17) Uani 1 1 d .
Cl4 Cl 1.07189(5) 0.60729(8) 0.86232(4) 0.02858(16) Uani 1 1 d .
N1 N 0.89035(15) 0.8742(2) 0.91329(12) 0.0190(5) Uani 1 1 d .
C2 C 0.8260(2) 0.7793(3) 0.93569(16) 0.0246(7) Uani 1 1 d .
H2 H 0.8355 0.7655 0.9927 0.030 Uiso 1 1 calc R
C3 C 0.7470(2) 0.7020(3) 0.87830(16) 0.0239(7) Uani 1 1 d .
H3 H 0.7045 0.6372 0.8962 0.029 Uiso 1 1 calc R
C4 C 0.73201(19) 0.7223(3) 0.79300(16) 0.0193(6) Uani 1 1 d .
C5 C 0.79665(19) 0.8214(3) 0.76945(16) 0.0217(6) Uani 1 1 d .
H5 H 0.7873 0.8394 0.7128 0.026 Uiso 1 1 calc R
C6 C 0.87500(19) 0.8930(3) 0.83104(15) 0.0210(6) Uani 1 1 d .
H6 H 0.9192 0.9574 0.8146 0.025 Uiso 1 1 calc R
C7 C 0.64997(19) 0.6396(3) 0.72431(15) 0.0237(7) Uani 1 1 d .
H7A H 0.6138 0.7064 0.6801 0.028 Uiso 1 1 calc R
H7B H 0.6879 0.5707 0.7003 0.028 Uiso 1 1 calc R
N8 N 0.56938(15) 0.5633(2) 0.75063(13) 0.0224(5) Uani 1 1 d .
H8 H 0.5751 0.4724 0.7602 0.027 Uiso 1 1 calc R
C9 C 0.48432(19) 0.6384(3) 0.75993(15) 0.0195(6) Uani 1 1 d .
O10 O 0.48155(14) 0.7700(2) 0.76061(11) 0.0241(5) Uani 1 1 d .
N11 N 0.40163(15) 0.5565(2) 0.76766(13) 0.0213(5) Uani 1 1 d .
H11 H 0.4020 0.4647 0.7613 0.026 Uiso 1 1 calc R
C12 C 0.31310(19) 0.6264(3) 0.78681(15) 0.0226(6) Uani 1 1 d .
H12A H 0.3420 0.6869 0.8359 0.027 Uiso 1 1 calc R
H12B H 0.2691 0.5532 0.8015 0.027 Uiso 1 1 calc R
C13 C 0.24221(19) 0.7169(3) 0.71691(16) 0.0200(6) Uani 1 1 d .
C14 C 0.16929(19) 0.8112(3) 0.73498(16) 0.0206(6) Uani 1 1 d .
H14 H 0.1682 0.8220 0.7901 0.025 Uiso 1 1 calc R
C15 C 0.09879(18) 0.8884(3) 0.67078(15) 0.0206(6) Uani 1 1 d .
H15 H 0.0491 0.9483 0.6837 0.025 Uiso 1 1 calc R
N16 N 0.09893(15) 0.8807(2) 0.59052(12) 0.0182(5) Uani 1 1 d .
C17 C 0.17081(19) 0.7914(3) 0.57316(16) 0.0244(7) Uani 1 1 d .
H17 H 0.1729 0.7859 0.5181 0.029 Uiso 1 1 calc R
C18 C 0.2413(2) 0.7078(3) 0.63393(16) 0.0228(6) Uani 1 1 d .
H18 H 0.2882 0.6455 0.6192 0.027 Uiso 1 1 calc R
N19 N 0.87349(15) 0.3718(2) 0.77984(13) 0.0203(5) Uani 1 1 d .
C20 C 0.87116(19) 0.3748(3) 0.85942(15) 0.0223(6) Uani 1 1 d .
H20 H 0.9213 0.4311 0.8985 0.027 Uiso 1 1 calc R
C21 C 0.7970(2) 0.2974(3) 0.88571(16) 0.0212(6) Uani 1 1 d .
H21 H 0.7964 0.3038 0.9411 0.025 Uiso 1 1 calc R
C22 C 0.72341(19) 0.2100(3) 0.82835(15) 0.0191(6) Uani 1 1 d .
C23 C 0.7276(2) 0.2053(3) 0.74681(16) 0.0222(6) Uani 1 1 d .
H23 H 0.6801 0.1471 0.7071 0.027 Uiso 1 1 calc R
C24 C 0.80260(19) 0.2873(3) 0.72447(16) 0.0211(6) Uani 1 1 d .
H24 H 0.8040 0.2839 0.6692 0.025 Uiso 1 1 calc R
C25 C 0.64427(19) 0.1247(3) 0.85848(16) 0.0234(6) Uani 1 1 d .
H25A H 0.6833 0.0511 0.8970 0.028 Uiso 1 1 calc R
H25B H 0.6118 0.1884 0.8898 0.028 Uiso 1 1 calc R
N26 N 0.55905(14) 0.0560(2) 0.79219(13) 0.0212(5) Uani 1 1 d .
H26 H 0.5597 -0.0351 0.7835 0.025 Uiso 1 1 calc R
C27 C 0.47845(19) 0.1403(3) 0.74439(15) 0.0188(6) Uani 1 1 d .
O28 O 0.48171(13) 0.2723(2) 0.74557(10) 0.0220(5) Uani 1 1 d .
N29 N 0.39320(15) 0.0677(2) 0.69216(13) 0.0223(5) Uani 1 1 d .
H29 H 0.3871 -0.0234 0.6979 0.027 Uiso 1 1 calc R
C30 C 0.31326(19) 0.1447(3) 0.62709(16) 0.0242(7) Uani 1 1 d .
H30A H 0.2740 0.0761 0.5851 0.029 Uiso 1 1 calc R
H30B H 0.3499 0.2100 0.5998 0.029 Uiso 1 1 calc R
C31 C 0.23370(19) 0.2298(3) 0.65655(16) 0.0189(6) Uani 1 1 d .
C32 C 0.2173(2) 0.2078(3) 0.73328(16) 0.0225(7) Uani 1 1 d .
H32 H 0.2583 0.1402 0.7706 0.027 Uiso 1 1 calc R
C33 C 0.1399(2) 0.2864(3) 0.75486(16) 0.0228(6) Uani 1 1 d .
H33 H 0.1301 0.2704 0.8070 0.027 Uiso 1 1 calc R
N34 N 0.07838(15) 0.3853(2) 0.70312(12) 0.0189(5) Uani 1 1 d .
C35 C 0.09376(19) 0.4059(3) 0.62773(15) 0.0200(6) Uani 1 1 d .
H35 H 0.0506 0.4723 0.5908 0.024 Uiso 1 1 calc R
C36 C 0.17034(19) 0.3332(3) 0.60320(16) 0.0203(6) Uani 1 1 d .
H36 H 0.1800 0.3526 0.5514 0.024 Uiso 1 1 calc R
C37 C 0.5000 0.4969(6) 1.0000 0.108(3) Uani 1 2 d S
H37A H 0.4277 0.5313 0.9766 0.163 Uiso 0.50 1 calc PR
H37B H 0.5430 0.5313 0.9667 0.163 Uiso 0.50 1 calc PR
H37C H 0.5293 0.5313 1.0567 0.163 Uiso 0.50 1 calc PR
C38 C 0.5000 0.3352(5) 1.0000 0.0477(14) Uani 1 2 d S
C39 C 0.4140(3) 0.2571(4) 0.94970(18) 0.0451(9) Uani 1 1 d .
H39 H 0.3550 0.3058 0.9147 0.054 Uiso 1 1 calc R
C40 C 0.4136(2) 0.1088(4) 0.95010(17) 0.0403(8) Uani 1 1 d .
H40 H 0.3541 0.0594 0.9162 0.048 Uiso 1 1 calc R
C41 C 0.5000 0.0333(4) 1.0000 0.0375(12) Uani 1 2 d S
C42 C 0.5000 -0.1281(6) 1.0000 0.083(2) Uani 1 2 d S
H42A H 0.5068 -0.1625 0.9477 0.125 Uiso 0.50 1 calc PR
H42B H 0.4339 -0.1625 1.0066 0.125 Uiso 0.50 1 calc PR
H42C H 0.5593 -0.1625 1.0457 0.125 Uiso 0.50 1 calc PR
C43 C 0.5000 1.2234(6) 0.5000 0.107(2) Uani 1 2 d S
H43A H 0.4280 1.2578 0.4904 0.160 Uiso 0.50 1 calc PR
H43B H 0.5270 1.2578 0.4562 0.160 Uiso 0.50 1 calc PR
H43C H 0.5450 1.2578 0.5534 0.160 Uiso 0.50 1 calc PR
C44 C 0.5000 1.0593(5) 0.5000 0.0457(12) Uani 1 2 d S
C45 C 0.5940(2) 0.9829(4) 0.52561(16) 0.0441(9) Uani 1 1 d .
H45 H 0.6589 1.0322 0.5438 0.053 Uiso 1 1 calc R
C46 C 0.5947(2) 0.8349(4) 0.52508(17) 0.0414(9) Uani 1 1 d .
H46 H 0.6599 0.7861 0.5419 0.050 Uiso 1 1 calc R
C47 C 0.5000 0.7581(5) 0.5000 0.0377(12) Uani 1 2 d S
C48 C 0.5000 0.5975(6) 0.5000 0.0722(19) Uani 1 2 d S
H48A H 0.5354 0.5631 0.5559 0.108 Uiso 0.50 1 calc PR
H48B H 0.5374 0.5631 0.4625 0.108 Uiso 0.50 1 calc PR
H48C H 0.4273 0.5631 0.4816 0.108 Uiso 0.50 1 calc PR
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'
Cl Cl 0.1484 0.1585 '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
N1 Zn1 N1 112.57(12) . 2_757
N1 Zn1 Cl1 104.31(6) . 2_757
N1 Zn1 Cl1 104.48(6) 2_757 2_757
N1 Zn1 Cl1 104.48(6) . .
N1 Zn1 Cl1 104.31(6) 2_757 .
Cl1 Zn1 Cl1 126.78(5) 2_757 .
N16 Zn2 N16 109.15(12) 2_556 .
N16 Zn2 Cl2 102.70(6) 2_556 2_556
N16 Zn2 Cl2 107.05(6) . 2_556
N16 Zn2 Cl2 107.05(6) 2_556 .
N16 Zn2 Cl2 102.70(6) . .
Cl2 Zn2 Cl2 127.47(4) 2_556 .
N34 Zn3 N19 108.90(9) 1_655 .
N34 Zn3 Cl4 105.29(6) 1_655 .
N19 Zn3 Cl4 103.28(6) . .
N34 Zn3 Cl3 103.92(6) 1_655 .
N19 Zn3 Cl3 106.24(6) . .
Cl4 Zn3 Cl3 128.31(3) . .
C6 N1 C2 117.5(2) . .
C6 N1 Zn1 120.48(17) . .
C2 N1 Zn1 121.90(16) . .
N1 C2 C3 123.2(2) . .
N1 C2 H2 118.4 . .
C3 C2 H2 118.4 . .
C2 C3 C4 118.8(2) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 118.4(2) . .
C5 C4 C7 118.3(2) . .
C3 C4 C7 123.3(2) . .
C6 C5 C4 119.1(2) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
N1 C6 C5 123.0(2) . .
N1 C6 H6 118.5 . .
C5 C6 H6 118.5 . .
N8 C7 C4 115.5(2) . .
N8 C7 H7A 108.4 . .
C4 C7 H7A 108.4 . .
N8 C7 H7B 108.4 . .
C4 C7 H7B 108.4 . .
H7A C7 H7B 107.5 . .
C9 N8 C7 118.7(2) . .
C9 N8 H8 120.6 . .
C7 N8 H8 120.6 . .
O10 C9 N11 122.2(2) . .
O10 C9 N8 122.7(2) . .
N11 C9 N8 115.1(2) . .
C9 N11 C12 118.8(2) . .
C9 N11 H11 120.6 . .
C12 N11 H11 120.6 . .
N11 C12 C13 115.1(2) . .
N11 C12 H12A 108.5 . .
C13 C12 H12A 108.5 . .
N11 C12 H12B 108.5 . .
C13 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
C18 C13 C14 117.4(2) . .
C18 C13 C12 123.7(2) . .
C14 C13 C12 118.9(2) . .
C15 C14 C13 119.8(2) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
N16 C15 C14 122.8(2) . .
N16 C15 H15 118.6 . .
C14 C15 H15 118.6 . .
C15 N16 C17 117.5(2) . .
C15 N16 Zn2 120.93(17) . .
C17 N16 Zn2 121.46(17) . .
N16 C17 C18 122.6(2) . .
N16 C17 H17 118.7 . .
C18 C17 H17 118.7 . .
C17 C18 C13 119.9(2) . .
C17 C18 H18 120.1 . .
C13 C18 H18 120.1 . .
C20 N19 C24 118.3(2) . .
C20 N19 Zn3 120.35(17) . .
C24 N19 Zn3 121.17(17) . .
N19 C20 C21 122.5(2) . .
N19 C20 H20 118.8 . .
C21 C20 H20 118.8 . .
C20 C21 C22 119.3(2) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
C23 C22 C21 117.9(2) . .
C23 C22 C25 123.5(2) . .
C21 C22 C25 118.5(2) . .
C22 C23 C24 119.7(2) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
N19 C24 C23 122.3(2) . .
N19 C24 H24 118.9 . .
C23 C24 H24 118.9 . .
N26 C25 C22 114.9(2) . .
N26 C25 H25A 108.5 . .
C22 C25 H25A 108.5 . .
N26 C25 H25B 108.5 . .
C22 C25 H25B 108.5 . .
H25A C25 H25B 107.5 . .
C27 N26 C25 117.9(2) . .
C27 N26 H26 121.1 . .
C25 N26 H26 121.1 . .
O28 C27 O28 0.00(16) 1 .
O28 C27 N26 123.4(2) 1 .
O28 C27 N26 123.4(2) . .
O28 C27 N29 121.5(2) 1 .
O28 C27 N29 121.5(2) . .
N26 C27 N29 115.1(2) . .
O28 O28 C27 0(10) 1 .
C27 N29 C30 119.7(2) . .
C27 N29 H29 120.2 . .
C30 N29 H29 120.2 . .
N29 C30 C31 115.3(2) . .
N29 C30 H30A 108.4 . .
C31 C30 H30A 108.4 . .
N29 C30 H30B 108.4 . .
C31 C30 H30B 108.4 . .
H30A C30 H30B 107.5 . .
C32 C31 C36 117.6(2) . .
C32 C31 C30 123.2(2) . .
C36 C31 C30 119.2(2) . .
C31 C32 C33 120.0(2) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
N34 C33 C32 122.3(2) . .
N34 C33 H33 118.8 . .
C32 C33 H33 118.8 . .
C33 N34 C35 117.7(2) . .
C33 N34 Zn3 119.98(17) . 1_455
C35 N34 Zn3 122.20(17) . 1_455
N34 C35 C36 122.8(2) . .
N34 C35 H35 118.6 . .
C36 C35 H35 118.6 . .
C35 C36 C31 119.6(2) . .
C35 C36 H36 120.2 . .
C31 C36 H36 120.2 . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 C39 116.7(4) . 2_657
C39 C38 C37 121.7(2) . .
C39 C38 C37 121.7(2) 2_657 .
C40 C39 C38 121.7(3) . .
C40 C39 H39 119.1 . .
C38 C39 H39 119.1 . .
C41 C40 C39 120.7(3) . .
C41 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C40 C41 C40 118.5(4) 2_657 .
C40 C41 C42 120.8(2) 2_657 .
C40 C41 C42 120.8(2) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 C45 117.5(5) 2_656 .
C45 C44 C43 121.3(2) 2_656 .
C45 C44 C43 121.3(2) . .
C44 C45 C46 121.6(3) . .
C44 C45 H45 119.2 . .
C46 C45 H45 119.2 . .
C45 C46 C47 120.9(3) . .
C45 C46 H46 119.6 . .
C47 C46 H46 119.6 . .
C46 C47 C46 117.5(4) . 2_656
C46 C47 C48 121.2(2) . .
C46 C47 C48 121.2(2) 2_656 .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.038(2) .
Zn1 N1 2.0376(19) 2_757
Zn1 Cl1 2.2324(8) 2_757
Zn1 Cl1 2.2324(8) .
Zn2 N16 2.036(2) 2_556
Zn2 N16 2.036(2) .
Zn2 Cl2 2.2365(7) 2_556
Zn2 Cl2 2.2365(7) .
Zn3 N34 2.029(2) 1_655
Zn3 N19 2.039(2) .
Zn3 Cl4 2.2308(7) .
Zn3 Cl3 2.2370(7) .
N1 C6 1.337(3) .
N1 C2 1.350(3) .
C2 C3 1.375(3) .
C2 H2 0.9300 .
C3 C4 1.390(3) .
C3 H3 0.9300 .
C4 C5 1.387(4) .
C4 C7 1.517(3) .
C5 C6 1.379(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N8 1.447(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
N8 C9 1.362(3) .
N8 H8 0.8600 .
C9 O10 1.225(3) .
C9 N11 1.361(3) .
N11 C12 1.447(3) .
N11 H11 0.8600 .
C12 C13 1.505(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C18 1.385(4) .
C13 C14 1.395(4) .
C14 C15 1.380(3) .
C14 H14 0.9300 .
C15 N16 1.343(3) .
C15 H15 0.9300 .
N16 C17 1.352(3) .
C17 C18 1.381(3) .
C17 H17 0.9300 .
C18 H18 0.9300 .
N19 C20 1.339(3) .
N19 C24 1.343(3) .
C20 C21 1.384(4) .
C20 H20 0.9300 .
C21 C22 1.392(3) .
C21 H21 0.9300 .
C22 C23 1.380(3) .
C22 C25 1.508(4) .
C23 C24 1.382(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 N26 1.454(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
N26 C27 1.358(3) .
N26 H26 0.8600 .
C27 O28 1.229(3) 1
C27 O28 1.229(3) .
C27 N29 1.364(3) .
O28 O28 0.000(4) 1
N29 C30 1.444(3) .
N29 H29 0.8600 .
C30 C31 1.505(4) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.378(4) .
C31 C36 1.397(3) .
C32 C33 1.384(4) .
C32 H32 0.9300 .
C33 N34 1.346(3) .
C33 H33 0.9300 .
N34 C35 1.349(3) .
N34 Zn3 2.029(2) 1_455
C35 C36 1.372(3) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.504(7) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C39 1.384(4) .
C38 C39 1.384(4) 2_657
C39 C40 1.379(5) .
C39 H39 0.9300 .
C40 C41 1.373(4) .
C40 H40 0.9300 .
C41 C40 1.373(4) 2_657
C41 C42 1.501(7) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C44 1.526(7) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C45 1.369(4) 2_656
C44 C45 1.369(4) .
C45 C46 1.377(5) .
C45 H45 0.9300 .
C46 C47 1.378(4) .
C46 H46 0.9300 .
C47 C46 1.378(4) 2_656
C47 C48 1.494(7) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8 O28 0.86 2.20 2.931(3) 143.1 1
N11 H11 O28 0.86 2.13 2.908(3) 150.6 1
N29 H29 O10 0.86 2.35 3.082(3) 143.3 1_545
N26 H26 O10 0.86 2.06 2.838(3) 150.4 1_545
