#------------------------------------------------------------------------------
#$Date: 2022-05-13 11:02:30 +0300 (Fri, 13 May 2022) $
#$Revision: 275398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/52/8105243.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_8105243
loop_
_publ_author_name
'Cuihong, Zhang'
'Dengwu, Wang'
'Yuan, Ge'
'Liguo, Yang'
'Zongcheng, Miao'
_publ_section_title
;
 The crystal structure of
 bis(N-(amino(pyridin-2-yl)methylene)-5-chloro-2-hydroxybenzohydrazonato-κ3
 N,N′,O)zinc(II) -- methanol (2/5), C57H60Cl2N16O13Zn2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              639
_journal_page_last               641
_journal_paper_doi               10.1515/ncrs-2019-0874
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C57 H60 Cl4 N16 O13 Zn2'
_chemical_formula_weight         1449.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 107.0000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0273(2)
_cell_length_b                   22.1495(3)
_cell_length_c                   13.3766(2)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.30
_cell_volume                     3124.46(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            32370
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.015
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_min         2.985
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.076(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         10823
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0316
_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)+(0.0503P)²+1.1995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10292
_reflns_number_total             10823
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0874_suppl.cif
_cod_data_source_block           123_a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8105243
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.09813(4) 0.65761(2) 0.63387(4) 0.01910(12) Uani 1 1 d . . . . .
Zn2 Zn 0.87077(4) 0.39141(2) 0.72220(4) 0.01934(12) Uani 1 1 d . . . . .
Cl1 Cl 0.508(5) 0.470(2) 0.189(3) 0.0344(6) Uani 0.067(12) 1 d . U P A 1
Cl1' Cl 0.5290(3) 0.46194(13) 0.1739(2) 0.0344(6) Uani 0.933(12) 1 d . U P A 2
Cl2 Cl 0.314(9) 0.387(6) 0.954(8) 0.0474(7) Uani 0.067(12) 1 d . U P A 1
Cl2' Cl 0.3282(5) 0.3889(4) 0.9434(5) 0.0474(7) Uani 0.933(12) 1 d . U P A 2
Cl3 Cl -0.239(5) 0.588(3) 0.061(4) 0.0397(6) Uani 0.067(12) 1 d . U P A 1
Cl3' Cl -0.2544(3) 0.59732(16) 0.0742(3) 0.0397(6) Uani 0.933(12) 1 d . U P A 2
Cl4 Cl -0.439(3) 0.660(2) 0.840(3) 0.0399(7) Uani 0.067(12) 1 d . U P A 1
Cl4' Cl -0.43415(16) 0.68425(19) 0.8664(2) 0.0399(7) Uani 0.933(12) 1 d . U P A
2
N1 N 0.2700(4) 0.69532(17) 0.5879(3) 0.0224(8) Uani 1 1 d . . . . .
N2 N -0.0286(3) 0.77312(16) 0.6450(3) 0.0182(8) Uani 1 1 d . . . . .
N3 N 0.0762(3) 0.74821(16) 0.6210(3) 0.0173(8) Uani 1 1 d . . . . .
N4 N 0.1285(4) 0.84394(17) 0.5698(3) 0.0222(8) Uani 1 1 d . . . . .
H4A H 0.0651 0.8613 0.5830 0.027 Uiso 1 1 calc R U . . .
H4B H 0.1801 0.8647 0.5463 0.027 Uiso 1 1 calc R U . . .
N5 N 0.2255(3) 0.63474(17) 0.7920(3) 0.0211(8) Uani 1 1 d . . . . .
N6 N 0.3118(3) 0.50130(16) 0.6748(3) 0.0272(9) Uani 1 1 d . . . . .
H6A H 0.2879 0.4819 0.6166 0.033 Uiso 1 1 calc DR U . . .
H6B H 0.3788 0.4902 0.7227 0.033 Uiso 1 1 calc R U . . .
N7 N 0.1428(3) 0.56937(16) 0.6243(3) 0.0200(8) Uani 1 1 d . . . . .
N8 N 0.0993(3) 0.53925(16) 0.5299(3) 0.0205(8) Uani 1 1 d . . . . .
N9 N 0.9798(4) 0.56733(17) 0.8333(3) 0.0274(9) Uani 1 1 d . . . . .
H9A H 0.9517 0.5921 0.7823 0.033 Uiso 1 1 calc R U . . .
H9B H 1.0194 0.5807 0.8945 0.033 Uiso 1 1 calc R U . . .
N10 N 0.9052(3) 0.48154(16) 0.7309(3) 0.0195(8) Uani 1 1 d . . . . .
N11 N 0.8488(3) 0.51726(16) 0.6433(3) 0.0205(8) Uani 1 1 d . . . . .
N12 N 0.9751(4) 0.40760(16) 0.8862(3) 0.0245(9) Uani 1 1 d . . . . .
N13 N 0.8887(3) 0.20346(17) 0.6723(3) 0.0236(8) Uani 1 1 d . . . . .
H13A H 0.8255 0.1868 0.6870 0.028 Uiso 1 1 calc R U . . .
H13B H 0.9399 0.1818 0.6497 0.028 Uiso 1 1 calc R U . . .
N14 N 0.8384(3) 0.30043(17) 0.7173(3) 0.0193(8) Uani 1 1 d . . . . .
N15 N 0.7335(3) 0.27877(16) 0.7441(3) 0.0203(8) Uani 1 1 d . . . . .
N16 N 1.0324(4) 0.35029(17) 0.6815(3) 0.0218(8) Uani 1 1 d . . . . .
O1 O -0.1940(3) 0.85313(15) 0.6467(3) 0.0346(8) Uani 1 1 d . . . . .
H1 H -0.1358 0.8377 0.6291 0.052 Uiso 1 1 calc R U . . .
O2 O -0.0540(3) 0.67549(13) 0.6967(2) 0.0208(7) Uani 1 1 d . . . . .
O3 O 0.0418(3) 0.44516(14) 0.4179(2) 0.0276(7) Uani 1 1 d . . . . .
H3 H 0.0702 0.4645 0.4720 0.041 Uiso 1 1 calc R U . . .
O4 O 0.0079(3) 0.63109(13) 0.4695(2) 0.0217(7) Uani 1 1 d . . . . .
O5 O 0.5759(3) 0.20093(15) 0.7662(3) 0.0345(8) Uani 1 1 d . . . . .
H5 H 0.6383 0.2143 0.7521 0.052 Uiso 1 1 calc R U . . .
O6 O 0.6969(3) 0.37993(14) 0.7658(3) 0.0269(8) Uani 1 1 d . . . . .
O7 O 0.7430(3) 0.61375(14) 0.5428(2) 0.0289(7) Uani 1 1 d . . . . .
H7 H 0.7994 0.5968 0.5878 0.043 Uiso 1 1 calc R U . . .
O8 O 0.7845(3) 0.42419(13) 0.5665(2) 0.0209(7) Uani 1 1 d . . . . .
O9 O 0.1502(7) 0.8075(3) 0.8738(6) 0.119(3) Uani 1 1 d D . . . .
H9D H 0.1163 0.8029 0.8085 0.143 Uiso 1 1 d R U . . .
O10 O 0.6667(4) 0.9457(2) 0.5152(4) 0.0529(11) Uani 1 1 d . . . . .
H10A H 0.7098 0.9256 0.5642 0.079 Uiso 1 1 calc R U . . .
O11 O 0.5733(4) 0.48377(17) 0.7844(4) 0.0500(11) Uani 1 1 d . . . . .
H11A H 0.6117 0.4555 0.7683 0.075 Uiso 1 1 calc R U . . .
O12 O 0.7476(5) 0.1067(3) 0.7601(5) 0.0864(18) Uani 1 1 d . . . . .
H12A H 0.6809 0.0998 0.7779 0.104 Uiso 1 1 d DR U . . .
O13 O 0.9409(5) 0.1308(2) 0.9591(4) 0.0676(14) Uani 1 1 d . . . . .
H13D H 0.9155 0.1198 0.8980 0.101 Uiso 1 1 d R U . . .
C1 C -0.4032(5) 0.7911(2) 0.7845(4) 0.0296(11) Uani 1 1 d . . . . .
H1A H -0.4697 0.8039 0.8089 0.036 Uiso 1 1 calc R U . . .
C2 C -0.3601(4) 0.7325(2) 0.8005(4) 0.0291(11) Uani 1 1 d . . . . .
C3 C -0.2608(4) 0.7127(2) 0.7661(3) 0.0232(10) Uani 1 1 d . . . . .
H3A H -0.2340 0.6729 0.7773 0.028 Uiso 1 1 calc R U . . .
C4 C -0.2001(4) 0.7519(2) 0.7147(3) 0.0191(9) Uani 1 1 d . . . . .
C5 C -0.2461(4) 0.8113(2) 0.6958(4) 0.0232(10) Uani 1 1 d . . . . .
C6 C -0.3470(4) 0.8304(2) 0.7321(4) 0.0295(11) Uani 1 1 d . . . . .
H6 H -0.3760 0.8699 0.7207 0.035 Uiso 1 1 calc R U . . .
C7 C -0.0879(4) 0.7308(2) 0.6833(3) 0.0170(9) Uani 1 1 d . . . . .
C8 C 0.1471(4) 0.7838(2) 0.5862(3) 0.0171(9) Uani 1 1 d . . . . .
C9 C 0.2602(4) 0.7543(2) 0.5660(3) 0.0184(9) Uani 1 1 d . . . . .
C10 C 0.3461(4) 0.7856(2) 0.5286(4) 0.0238(10) Uani 1 1 d . . . . .
H10 H 0.3350 0.8265 0.5129 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4488(5) 0.7547(2) 0.5151(4) 0.0315(12) Uani 1 1 d . . . . .
H11 H 0.5087 0.7747 0.4907 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4618(5) 0.6936(2) 0.5383(4) 0.0333(12) Uani 1 1 d . . . . .
H12 H 0.5303 0.6718 0.5299 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3695(4) 0.6660(2) 0.5745(4) 0.0307(11) Uani 1 1 d . . . . .
H13 H 0.3776 0.6250 0.5900 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3605(5) 0.2742(3) 0.8864(4) 0.0342(12) Uani 1 1 d . . . . .
H14 H 0.2935 0.2641 0.9122 0.041 Uiso 1 1 calc R U . . .
C15 C -0.1624(4) 0.5528(2) 0.1764(4) 0.0281(11) Uani 1 1 d . . . . .
C16 C -0.1485(5) 0.4918(2) 0.1602(4) 0.0327(12) Uani 1 1 d . . . . .
H16 H -0.1853 0.4747 0.0949 0.039 Uiso 1 1 calc R U . . .
C17 C -0.0790(4) 0.4566(2) 0.2429(4) 0.0296(11) Uani 1 1 d . . . . .
H17 H -0.0696 0.4155 0.2333 0.036 Uiso 1 1 calc R U . . .
C18 C -0.0230(4) 0.4828(2) 0.3403(3) 0.0222(10) Uani 1 1 d . . . . .
C19 C -0.0345(4) 0.5444(2) 0.3551(3) 0.0196(9) Uani 1 1 d . . . . .
C20 C -0.1065(4) 0.5790(2) 0.2714(3) 0.0229(10) Uani 1 1 d . . . . .
H20 H -0.1165 0.6202 0.2803 0.027 Uiso 1 1 calc R U . . .
C21 C 0.0268(4) 0.5747(2) 0.4575(3) 0.0188(9) Uani 1 1 d . . . . .
C22 C 0.2453(4) 0.54844(19) 0.6907(3) 0.0201(9) Uani 1 1 d . . . . .
C23 C 0.2815(4) 0.5801(2) 0.7932(3) 0.0207(9) Uani 1 1 d . . . . .
C24 C 0.3604(4) 0.5555(2) 0.8831(4) 0.0290(11) Uani 1 1 d . . . . .
H24 H 0.3988 0.5183 0.8814 0.035 Uiso 1 1 calc R U . . .
C25 C 0.3818(5) 0.5868(3) 0.9761(4) 0.0384(13) Uani 1 1 d . . . . .
H25 H 0.4344 0.5708 1.0379 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3241(5) 0.6419(2) 0.9759(4) 0.0330(12) Uani 1 1 d . . . . .
H26 H 0.3367 0.6637 1.0374 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2468(4) 0.6641(2) 0.8818(4) 0.0295(11) Uani 1 1 d . . . . .
H27 H 0.2081 0.7014 0.8818 0.035 Uiso 1 1 calc R U . . .
C28 C 0.4005(4) 0.3329(2) 0.8894(4) 0.0290(11) Uani 1 1 d . . . . .
C29 C 0.4997(4) 0.3497(2) 0.8511(4) 0.0264(11) Uani 1 1 d . . . . .
H29 H 0.5255 0.3898 0.8541 0.032 Uiso 1 1 calc R U . . .
C30 C 0.5603(4) 0.3060(2) 0.8080(4) 0.0213(10) Uani 1 1 d . . . . .
C31 C 0.5199(4) 0.2456(2) 0.8052(4) 0.0268(11) Uani 1 1 d . . . . .
C32 C 0.4200(5) 0.2304(2) 0.8451(4) 0.0328(12) Uani 1 1 d . . . . .
H32 H 0.3936 0.1904 0.8436 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6698(4) 0.3243(2) 0.7706(3) 0.0197(9) Uani 1 1 d . . . . .
C34 C 0.9071(4) 0.2627(2) 0.6844(3) 0.0181(9) Uani 1 1 d . . . . .
C35 C 1.0206(4) 0.29032(19) 0.6626(3) 0.0173(9) Uani 1 1 d . . . . .
C36 C 1.1068(4) 0.2581(2) 0.6265(3) 0.0233(10) Uani 1 1 d . . . . .
H36 H 1.0967 0.2169 0.6134 0.028 Uiso 1 1 calc R U . . .
C37 C 1.2089(4) 0.2891(2) 0.6106(4) 0.0282(11) Uani 1 1 d . . . . .
H37 H 1.2678 0.2689 0.5852 0.034 Uiso 1 1 calc R U . . .
C38 C 1.2224(4) 0.3498(2) 0.6326(4) 0.0301(11) Uani 1 1 d . . . . .
H38 H 1.2926 0.3703 0.6249 0.036 Uiso 1 1 calc R U . . .
C39 C 1.1341(4) 0.3799(2) 0.6656(4) 0.0266(10) Uani 1 1 d . . . . .
H39 H 1.1427 0.4212 0.6775 0.032 Uiso 1 1 calc R U . . .
C40 C 1.0087(5) 0.3672(2) 0.9626(4) 0.0336(12) Uani 1 1 d . . . . .
H40 H 0.9820 0.3275 0.9477 0.040 Uiso 1 1 calc R U . . .
C41 C 1.0812(5) 0.3809(3) 1.0630(4) 0.0382(13) Uani 1 1 d . . . . .
H41 H 1.1019 0.3516 1.1150 0.046 Uiso 1 1 calc R U . . .
C42 C 1.1214(5) 0.4393(3) 1.0831(4) 0.0418(14) Uani 1 1 d . . . . .
H42 H 1.1729 0.4499 1.1491 0.050 Uiso 1 1 calc R U . . .
C43 C 1.0858(5) 0.4825(2) 1.0057(4) 0.0322(12) Uani 1 1 d . . . . .
H43 H 1.1116 0.5224 1.0193 0.039 Uiso 1 1 calc R U . . .
C44 C 1.0110(4) 0.4654(2) 0.9072(3) 0.0226(9) Uani 1 1 d . . . . .
C45 C 0.9621(4) 0.50770(19) 0.8174(3) 0.0207(9) Uani 1 1 d . . . . .
C46 C 0.7890(4) 0.4819(2) 0.5633(3) 0.0186(9) Uani 1 1 d . . . . .
C47 C 0.7201(4) 0.5135(2) 0.4659(3) 0.0188(9) Uani 1 1 d . . . . .
C48 C 0.6997(4) 0.5767(2) 0.4604(3) 0.0208(9) Uani 1 1 d . . . . .
C49 C 0.6297(4) 0.6031(2) 0.3679(4) 0.0264(10) Uani 1 1 d . . . . .
H49 H 0.6171 0.6447 0.3651 0.032 Uiso 1 1 calc R U . . .
C50 C 0.5778(4) 0.5684(2) 0.2790(4) 0.0282(11) Uani 1 1 d . . . . .
H50 H 0.5305 0.5865 0.2171 0.034 Uiso 1 1 calc R U . . .
C51 C 0.5976(4) 0.5068(2) 0.2840(3) 0.0235(10) Uani 1 1 d . . . . .
C52 C 0.6673(4) 0.4793(2) 0.3760(3) 0.0220(10) Uani 1 1 d . . . . .
H52 H 0.6790 0.4377 0.3778 0.026 Uiso 1 1 calc R U . . .
C53 C 0.2816(9) 0.8238(5) 0.8738(9) 0.118(4) Uani 1 1 d D U . . .
H53A H 0.3203 0.8485 0.9336 0.177 Uiso 1 1 calc R U . . .
H53B H 0.2783 0.8457 0.8112 0.177 Uiso 1 1 calc R U . . .
H53C H 0.3305 0.7877 0.8767 0.177 Uiso 1 1 calc R U . . .
C54 C 0.5393(6) 0.9227(3) 0.4834(6) 0.065(2) Uani 1 1 d . . . . .
H54A H 0.5076 0.9206 0.5429 0.097 Uiso 1 1 calc R U . . .
H54B H 0.5387 0.8831 0.4540 0.097 Uiso 1 1 calc R U . . .
H54C H 0.4864 0.9492 0.4319 0.097 Uiso 1 1 calc R U . . .
C55 C 0.6429(8) 0.5339(4) 0.7935(10) 0.123(5) Uani 1 1 d . U . . .
H55A H 0.5932 0.5681 0.8023 0.185 Uiso 1 1 calc R U . . .
H55B H 0.6690 0.5393 0.7317 0.185 Uiso 1 1 calc R U . . .
H55C H 0.7164 0.5305 0.8532 0.185 Uiso 1 1 calc R U . . .
C56 C 0.7207(7) 0.0555(3) 0.6861(7) 0.091(3) Uani 1 1 d . . . . .
H56A H 0.7912 0.0496 0.6589 0.137 Uiso 1 1 calc DR U . . .
H56B H 0.6459 0.0640 0.6297 0.137 Uiso 1 1 calc DR U . . .
H56C H 0.7074 0.0196 0.7218 0.137 Uiso 1 1 calc DR U . . .
C57 C 0.9820(8) 0.1905(3) 0.9629(6) 0.069(2) Uani 1 1 d . . . . .
H57A H 0.9115 0.2161 0.9298 0.103 Uiso 1 1 calc R U . . .
H57B H 1.0455 0.1939 0.9271 0.103 Uiso 1 1 calc R U . . .
H57C H 1.0174 0.2025 1.0345 0.103 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Zn1 N7 167.35(15) . .
N3 Zn1 O2 76.09(13) . .
N7 Zn1 O2 116.07(13) . .
N3 Zn1 O4 99.86(12) . .
N7 Zn1 O4 74.25(13) . .
O2 Zn1 O4 105.38(11) . .
N3 Zn1 N5 109.43(14) . .
N7 Zn1 N5 75.14(14) . .
O2 Zn1 N5 91.03(12) . .
O4 Zn1 N5 149.20(13) . .
N3 Zn1 N1 72.92(14) . .
N7 Zn1 N1 95.63(14) . .
O2 Zn1 N1 147.37(13) . .
O4 Zn1 N1 89.86(12) . .
N5 Zn1 N1 89.79(13) . .
N10 Zn2 N14 178.59(15) . .
N10 Zn2 O8 75.25(12) . .
N14 Zn2 O8 106.16(13) . .
N10 Zn2 O6 105.32(13) . .
N14 Zn2 O6 74.59(13) . .
O8 Zn2 O6 97.15(12) . .
N10 Zn2 N12 75.32(14) . .
N14 Zn2 N12 103.27(14) . .
O8 Zn2 N12 150.56(13) . .
O6 Zn2 N12 89.79(13) . .
N10 Zn2 N16 105.61(15) . .
N14 Zn2 N16 74.41(15) . .
O8 Zn2 N16 93.50(13) . .
O6 Zn2 N16 148.92(13) . .
N12 Zn2 N16 95.11(14) . .
C13 N1 C9 117.7(4) . .
C13 N1 Zn1 129.1(3) . .
C9 N1 Zn1 113.0(3) . .
C7 N2 N3 110.0(3) . .
C8 N3 N2 118.0(4) . .
C8 N3 Zn1 124.6(3) . .
N2 N3 Zn1 117.3(3) . .
C8 N4 H4A 120.0 . .
C8 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
C27 N5 C23 117.9(4) . .
C27 N5 Zn1 130.1(3) . .
C23 N5 Zn1 111.8(3) . .
C22 N6 H6A 120.0 . .
C22 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C22 N7 N8 116.8(4) . .
C22 N7 Zn1 118.6(3) . .
N8 N7 Zn1 119.7(3) . .
C21 N8 N7 110.9(3) . .
C45 N9 H9A 120.0 . .
C45 N9 H9B 120.0 . .
H9A N9 H9B 120.0 . .
C45 N10 N11 118.7(4) . .
C45 N10 Zn2 122.0(3) . .
N11 N10 Zn2 118.6(3) . .
C46 N11 N10 109.5(3) . .
C40 N12 C44 118.9(4) . .
C40 N12 Zn2 127.4(3) . .
C44 N12 Zn2 113.6(3) . .
C34 N13 H13A 120.0 . .
C34 N13 H13B 120.0 . .
H13A N13 H13B 120.0 . .
C34 N14 N15 118.7(4) . .
C34 N14 Zn2 122.4(3) . .
N15 N14 Zn2 118.8(3) . .
C33 N15 N14 110.5(4) . .
C39 N16 C35 118.7(4) . .
C39 N16 Zn2 126.8(3) . .
C35 N16 Zn2 114.3(3) . .
C5 O1 H1 109.5 . .
C7 O2 Zn1 110.9(3) . .
C18 O3 H3 109.5 . .
C21 O4 Zn1 109.9(3) . .
C31 O5 H5 109.5 . .
C33 O6 Zn2 111.3(3) . .
C48 O7 H7 109.5 . .
C46 O8 Zn2 111.0(3) . .
C53 O9 H9D 99.5 . .
C54 O10 H10A 109.5 . .
C55 O11 H11A 109.5 . .
C56 O12 H12A 91.7 . .
C57 O13 H13D 109.3 . .
C6 C1 C2 119.3(5) . .
C6 C1 H1A 120.4 . .
C2 C1 H1A 120.4 . .
C3 C2 C1 121.3(5) . .
C3 C2 Cl4' 120.8(4) . .
C1 C2 Cl4' 117.8(4) . .
C3 C2 Cl4 106.6(13) . .
C1 C2 Cl4 130.6(12) . .
C2 C3 C4 120.7(4) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C3 C4 C5 118.1(4) . .
C3 C4 C7 120.1(4) . .
C5 C4 C7 121.8(4) . .
O1 C5 C6 117.0(4) . .
O1 C5 C4 123.0(4) . .
C6 C5 C4 120.0(4) . .
C1 C6 C5 120.5(5) . .
C1 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
O2 C7 N2 125.0(4) . .
O2 C7 C4 119.5(4) . .
N2 C7 C4 115.4(4) . .
N3 C8 N4 125.5(4) . .
N3 C8 C9 114.9(4) . .
N4 C8 C9 119.6(4) . .
N1 C9 C10 123.4(4) . .
N1 C9 C8 114.0(4) . .
C10 C9 C8 122.7(4) . .
C11 C10 C9 118.3(4) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C10 C11 C12 119.4(5) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C13 118.0(5) . .
C11 C12 H12 121.0 . .
C13 C12 H12 121.0 . .
N1 C13 C12 123.3(5) . .
N1 C13 H13 118.4 . .
C12 C13 H13 118.4 . .
C32 C14 C28 119.6(5) . .
C32 C14 H14 120.2 . .
C28 C14 H14 120.2 . .
C20 C15 C16 121.2(4) . .
C20 C15 Cl3 128.0(19) . .
C16 C15 Cl3 110.3(18) . .
C20 C15 Cl3' 119.2(4) . .
C16 C15 Cl3' 119.6(4) . .
C15 C16 C17 119.0(4) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
C16 C17 C18 120.1(4) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
O3 C18 C19 122.9(4) . .
O3 C18 C17 116.7(4) . .
C19 C18 C17 120.5(4) . .
C18 C19 C20 118.6(4) . .
C18 C19 C21 122.2(4) . .
C20 C19 C21 119.1(4) . .
C15 C20 C19 120.5(4) . .
C15 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
O4 C21 N8 125.0(4) . .
O4 C21 C19 120.2(4) . .
N8 C21 C19 114.9(4) . .
N7 C22 N6 125.5(4) . .
N7 C22 C23 114.0(4) . .
N6 C22 C23 120.4(4) . .
N5 C23 C24 122.2(4) . .
N5 C23 C22 114.3(4) . .
C24 C23 C22 123.4(4) . .
C23 C24 C25 119.1(5) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C24 C25 C26 119.1(5) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C25 C26 C27 118.5(5) . .
C25 C26 H26 120.7 . .
C27 C26 H26 120.7 . .
N5 C27 C26 123.1(5) . .
N5 C27 H27 118.4 . .
C26 C27 H27 118.4 . .
C14 C28 C29 121.7(5) . .
C14 C28 Cl2' 120.3(4) . .
C29 C28 Cl2' 117.9(5) . .
C14 C28 Cl2 115(3) . .
C29 C28 Cl2 124(3) . .
C28 C29 C30 119.5(5) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C29 C30 C31 119.0(4) . .
C29 C30 C33 119.0(4) . .
C31 C30 C33 122.0(4) . .
O5 C31 C30 122.1(4) . .
O5 C31 C32 118.1(4) . .
C30 C31 C32 119.9(5) . .
C14 C32 C31 120.3(5) . .
C14 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
O6 C33 N15 124.6(4) . .
O6 C33 C30 120.2(4) . .
N15 C33 C30 115.2(4) . .
N14 C34 N13 126.6(4) . .
N14 C34 C35 114.2(4) . .
N13 C34 C35 119.1(4) . .
N16 C35 C36 122.3(4) . .
N16 C35 C34 114.0(4) . .
C36 C35 C34 123.8(4) . .
C35 C36 C37 118.0(4) . .
C35 C36 H36 121.0 . .
C37 C36 H36 121.0 . .
C38 C37 C36 119.5(5) . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
C39 C38 C37 120.5(4) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
N16 C39 C38 121.0(4) . .
N16 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
N12 C40 C41 123.5(5) . .
N12 C40 H40 118.3 . .
C41 C40 H40 118.3 . .
C42 C41 C40 117.5(5) . .
C42 C41 H41 121.3 . .
C40 C41 H41 121.3 . .
C41 C42 C43 120.2(5) . .
C41 C42 H42 119.9 . .
C43 C42 H42 119.9 . .
C42 C43 C44 118.9(5) . .
C42 C43 H43 120.5 . .
C44 C43 H43 120.5 . .
N12 C44 C43 120.9(4) . .
N12 C44 C45 114.5(4) . .
C43 C44 C45 124.6(4) . .
N10 C45 N9 126.7(4) . .
N10 C45 C44 114.1(4) . .
N9 C45 C44 119.2(4) . .
O8 C46 N11 125.0(4) . .
O8 C46 C47 119.1(4) . .
N11 C46 C47 115.9(4) . .
C52 C47 C48 118.1(4) . .
C52 C47 C46 118.8(4) . .
C48 C47 C46 123.1(4) . .
O7 C48 C49 116.5(4) . .
O7 C48 C47 123.2(4) . .
C49 C48 C47 120.2(4) . .
C48 C49 C50 120.9(4) . .
C48 C49 H49 119.5 . .
C50 C49 H49 119.5 . .
C51 C50 C49 119.0(4) . .
C51 C50 H50 120.5 . .
C49 C50 H50 120.5 . .
C50 C51 C52 121.1(4) . .
C50 C51 Cl1 114.9(17) . .
C52 C51 Cl1 122.2(18) . .
C50 C51 Cl1' 119.8(4) . .
C52 C51 Cl1' 119.1(4) . .
C51 C52 C47 120.6(4) . .
C51 C52 H52 119.7 . .
C47 C52 H52 119.7 . .
O9 C53 H53A 109.5 . .
O9 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
O9 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O10 C54 H54A 109.5 . .
O10 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O10 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O11 C55 H55A 109.5 . .
O11 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O11 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O12 C56 H56A 109.5 . .
O12 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O12 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O13 C57 H57A 109.5 . .
O13 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
O13 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.023(4) .
Zn1 N7 2.029(4) .
Zn1 O2 2.122(3) .
Zn1 O4 2.211(3) .
Zn1 N5 2.229(4) .
Zn1 N1 2.313(4) .
Zn2 N10 2.029(4) .
Zn2 N14 2.044(4) .
Zn2 O8 2.148(3) .
Zn2 O6 2.177(3) .
Zn2 N12 2.189(4) .
Zn2 N16 2.207(4) .
Cl1 C51 1.59(5) .
Cl1' C51 1.755(5) .
Cl2 C28 1.89(10) .
Cl2' C28 1.742(8) .
Cl3 C15 1.72(6) .
Cl3' C15 1.749(6) .
Cl4 C2 1.97(4) .
Cl4' C2 1.735(5) .
N1 C13 1.331(6) .
N1 C9 1.336(6) .
N2 C7 1.328(6) .
N2 N3 1.400(5) .
N3 C8 1.290(6) .
N4 C8 1.355(6) .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
N5 C27 1.324(6) .
N5 C23 1.356(6) .
N6 C22 1.329(6) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N7 C22 1.301(5) .
N7 N8 1.385(5) .
N8 C21 1.319(6) .
N9 C45 1.343(6) .
N9 H9A 0.8600 .
N9 H9B 0.8600 .
N10 C45 1.282(6) .
N10 N11 1.400(5) .
N11 C46 1.334(6) .
N12 C40 1.327(6) .
N12 C44 1.345(6) .
N13 C34 1.330(6) .
N13 H13A 0.8600 .
N13 H13B 0.8600 .
N14 C34 1.289(6) .
N14 N15 1.393(5) .
N15 C33 1.334(6) .
N16 C39 1.367(6) .
N16 C35 1.351(6) .
O1 C5 1.356(6) .
O1 H1 0.8200 .
O2 C7 1.278(5) .
O3 C18 1.360(5) .
O3 H3 0.8200 .
O4 C21 1.285(5) .
O5 C31 1.350(6) .
O5 H5 0.8200 .
O6 C33 1.275(5) .
O7 C48 1.345(5) .
O7 H7 0.8200 .
O8 C46 1.281(5) .
O9 C53 1.493(9) .
O9 H9D 0.8501 .
O10 C54 1.437(8) .
O10 H10A 0.8200 .
O11 C55 1.335(9) .
O11 H11A 0.8200 .
O12 C56 1.477(8) .
O12 H12A 0.8500 .
O13 C57 1.394(8) .
O13 H13D 0.8200 .
C1 C6 1.374(7) .
C1 C2 1.376(7) .
C1 H1A 0.9300 .
C2 C3 1.377(7) .
C3 C4 1.393(6) .
C3 H3A 0.9300 .
C4 C5 1.407(6) .
C4 C7 1.493(6) .
C5 C6 1.402(7) .
C6 H6 0.9300 .
C8 C9 1.501(6) .
C9 C10 1.382(6) .
C10 C11 1.379(7) .
C10 H10 0.9300 .
C11 C12 1.386(7) .
C11 H11 0.9300 .
C12 C13 1.391(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C32 1.376(7) .
C14 C28 1.370(8) .
C14 H14 0.9300 .
C15 C20 1.370(6) .
C15 C16 1.384(7) .
C16 C17 1.387(7) .
C16 H16 0.9300 .
C17 C18 1.395(6) .
C17 H17 0.9300 .
C18 C19 1.391(6) .
C19 C20 1.396(6) .
C19 C21 1.497(6) .
C20 H20 0.9300 .
C22 C23 1.487(6) .
C23 C24 1.374(6) .
C24 C25 1.382(7) .
C24 H24 0.9300 .
C25 C26 1.375(7) .
C25 H25 0.9300 .
C26 C27 1.388(7) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.387(7) .
C29 C30 1.392(7) .
C29 H29 0.9300 .
C30 C31 1.407(7) .
C30 C33 1.491(6) .
C31 C32 1.399(7) .
C32 H32 0.9300 .
C34 C35 1.496(6) .
C35 C36 1.384(6) .
C36 C37 1.387(7) .
C36 H36 0.9300 .
C37 C38 1.375(7) .
C37 H37 0.9300 .
C38 C39 1.356(7) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C41 1.381(7) .
C40 H40 0.9300 .
C41 C42 1.368(8) .
C41 H41 0.9300 .
C42 C43 1.380(7) .
C42 H42 0.9300 .
C43 C44 1.387(6) .
C43 H43 0.9300 .
C44 C45 1.494(6) .
C46 C47 1.478(6) .
C47 C52 1.395(6) .
C47 C48 1.416(6) .
C48 C49 1.382(6) .
C49 C50 1.390(7) .
C49 H49 0.9300 .
C50 C51 1.380(7) .
C50 H50 0.9300 .
C51 C52 1.387(6) .
C52 H52 0.9300 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
