#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/14/7031454.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_7031454
loop_
_publ_author_name
'Boldog, Ishtvan'
'Domasevitch, Konstantin V.'
'Sanchiz, Joaquín'
'Mayer, Peter'
'Janiak, Christoph'
_publ_section_title
;
 1,3,5,7-Tetrakis(tetrazol-5-yl)-adamantane: the smallest tetrahedral
 tetrazole-functionalized ligand and its complexes formed by reaction with
 anhydrous M(ii)Cl2 (M = Mn, Cu, Zn, Cd).
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12590
_journal_page_last               12605
_journal_paper_doi               10.1039/c4dt01022a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C26 H40 Cl2 N20 O4 Zn3, 2(C3 H7 N O)'
_chemical_formula_sum            'C32 H54 Cl2 N22 O6 Zn3'
_chemical_formula_weight         1109.98
_chemical_name_systematic
;
poly-[μ₈-(5,5',5'',5'''-(adamantane-1,3,5,7-tetrayl)-
tetrakis-tetrazolato)-dichloro-tetrakis-(N,N-dimethylformamide-\kO)-
trizinc(II)], N,N-dimethylformamide disolvate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.1180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7345(5)
_cell_length_b                   20.5801(4)
_cell_length_c                   15.7442(4)
_cell_measurement_reflns_used    16037
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     4723.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX2 area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31850
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         10695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0630P)²+5.8761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                9210
_reflns_number_total             10695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01022a2.cif
_cod_data_source_block           (3)
_cod_depositor_comments
;Adding full bibliography for 7031452--7031455.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7031454
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.35371(4) 0.09174(2) 0.71213(4) 0.01707(11) Uani 1 1 d .
Zn2 Zn 0.20349(4) 0.08950(2) 0.85605(3) 0.01622(11) Uani 1 1 d .
Zn3 Zn 0.62763(3) 0.25519(2) 0.63653(3) 0.01996(11) Uani 1 1 d .
Cl1 Cl 0.33995(10) 0.02717(5) 0.59744(9) 0.0331(3) Uani 1 1 d .
Cl2 Cl 0.08897(9) 0.02506(5) 0.85109(10) 0.0306(2) Uani 1 1 d .
O1 O 0.7420(2) 0.19672(15) 0.7070(2) 0.0286(7) Uani 1 1 d .
O2 O 0.5773(2) 0.18118(16) 0.5420(2) 0.0323(8) Uani 1 1 d .
O3 O 0.5108(3) 0.31068(17) 0.5682(3) 0.0380(9) Uani 1 1 d .
O4 O 0.6793(2) 0.32585(16) 0.7366(2) 0.0314(8) Uani 1 1 d .
O5 O 0.7365(4) 0.1874(2) 0.3482(4) 0.0713(14) Uani 1 1 d .
O6 O 0.2299(4) 0.4901(2) 0.1613(4) 0.0657(14) Uani 1 1 d .
N1 N 0.4555(3) 0.15764(17) 0.7488(2) 0.0192(7) Uani 1 1 d .
N2 N 0.4827(3) 0.17388(18) 0.6797(3) 0.0200(8) Uani 1 1 d .
N3 N 0.5505(3) 0.21437(16) 0.7120(3) 0.0191(7) Uani 1 1 d .
N4 N 0.5714(3) 0.22649(16) 0.8016(3) 0.0190(7) Uani 1 1 d .
N5 N 0.2432(2) 0.15257(16) 0.9604(2) 0.0177(7) Uani 1 1 d .
N6 N 0.1734(3) 0.16609(18) 0.9889(3) 0.0207(8) Uani 1 1 d .
N7 N 0.2068(3) 0.20518(16) 1.0587(3) 0.0193(7) Uani 1 1 d .
N8 N 0.2968(3) 0.21847(17) 1.0776(3) 0.0200(8) Uani 1 1 d .
N9 N 0.5808(3) 0.02101(15) 1.1623(3) 0.0177(7) Uani 1 1 d .
N10 N 0.6388(3) -0.02945(16) 1.1843(3) 0.0177(8) Uani 1 1 d .
N11 N 0.6916(3) -0.02743(16) 1.1370(3) 0.0174(8) Uani 1 1 d .
N12 N 0.6709(3) 0.02415(16) 1.0825(3) 0.0178(7) Uani 1 1 d .
N13 N 0.7041(3) 0.31501(17) 1.1257(3) 0.0212(8) Uani 1 1 d .
N14 N 0.7362(3) 0.35746(16) 1.1933(3) 0.0193(7) Uani 1 1 d .
N15 N 0.6818(3) 0.35951(16) 1.2397(3) 0.0183(7) Uani 1 1 d .
N16 N 0.6120(3) 0.31828(17) 1.2029(3) 0.0211(8) Uani 1 1 d .
N17 N 0.8635(3) 0.1398(2) 0.7001(3) 0.0340(10) Uani 1 1 d .
N18 N 0.5209(3) 0.13155(19) 0.4054(3) 0.0343(9) Uani 1 1 d .
N19 N 0.4118(3) 0.3899(2) 0.4911(3) 0.0363(10) Uani 1 1 d .
N20 N 0.7474(3) 0.3381(2) 0.8905(3) 0.0352(10) Uani 1 1 d .
N21 N 0.8374(4) 0.1075(3) 0.3424(5) 0.0706(15) Uani 1 1 d .
N22 N 0.1839(3) 0.5001(2) 0.2800(3) 0.0368(11) Uani 1 1 d .
C1 C 0.5100(3) 0.19142(19) 0.8222(3) 0.0163(8) Uani 1 1 d .
C2 C 0.5101(3) 0.18704(19) 0.9168(3) 0.0143(8) Uani 1 1 d .
C3 C 0.4109(2) 0.18979(15) 0.9156(2) 0.0148(6) Uani 1 1 d .
H3A H 0.3816 0.2313 0.8882 0.018 Uiso 1 1 calc R
H3B H 0.3741 0.1538 0.8777 0.018 Uiso 1 1 calc R
C4 C 0.4131(3) 0.18408(19) 1.0131(3) 0.0156(9) Uani 1 1 d .
C5 C 0.4591(3) 0.11950(17) 1.0553(3) 0.0133(8) Uani 1 1 d .
H5A H 0.4228 0.0828 1.0189 0.016 Uiso 1 1 calc R
H5B H 0.4606 0.1156 1.1185 0.016 Uiso 1 1 calc R
C6 C 0.5584(2) 0.11597(14) 1.0573(2) 0.0141(6) Uani 1 1 d .
C7 C 0.6143(2) 0.17293(14) 1.1146(2) 0.0142(6) Uani 1 1 d .
H7A H 0.6776 0.1714 1.1158 0.017 Uiso 1 1 calc R
H7B H 0.6175 0.1691 1.1785 0.017 Uiso 1 1 calc R
C8 C 0.5692(2) 0.23825(14) 1.0733(2) 0.0150(6) Uani 1 1 d .
C9 C 0.5660(3) 0.24361(19) 0.9751(3) 0.0155(8) Uani 1 1 d .
H9A H 0.6291 0.2426 0.9757 0.019 Uiso 1 1 calc R
H9B H 0.5375 0.2854 0.9479 0.019 Uiso 1 1 calc R
C10 C 0.4704(3) 0.24034(18) 1.0714(3) 0.0146(8) Uani 1 1 d .
H10A H 0.4719 0.2370 1.1347 0.017 Uiso 1 1 calc R
H10B H 0.4415 0.2823 1.0454 0.017 Uiso 1 1 calc R
C11 C 0.5555(3) 0.12213(18) 0.9597(3) 0.0158(8) Uani 1 1 d .
H11A H 0.5202 0.0854 0.9222 0.019 Uiso 1 1 calc R
H11B H 0.6186 0.1202 0.9604 0.019 Uiso 1 1 calc R
C12 C 0.3168(3) 0.18576(19) 1.0152(3) 0.0151(8) Uani 1 1 d .
C13 C 0.6026(2) 0.05343(15) 1.0995(2) 0.0156(6) Uani 1 1 d .
C14 C 0.6269(3) 0.29159(15) 1.1321(3) 0.0162(6) Uani 1 1 d .
C15 C 0.7759(4) 0.1554(2) 0.6689(3) 0.0320(11) Uani 1 1 d .
H15 H 0.7359 0.1346 0.6147 0.038 Uiso 1 1 calc R
C16 C 0.9288(4) 0.1716(3) 0.7790(4) 0.0445(14) Uani 1 1 d .
H16A H 0.9411 0.2153 0.7621 0.067 Uiso 1 1 calc R
H16B H 0.9859 0.1465 0.8015 0.067 Uiso 1 1 calc R
H16C H 0.9038 0.1745 0.8273 0.067 Uiso 1 1 calc R
C17 C 0.8980(4) 0.0922(3) 0.6525(4) 0.0420(13) Uani 1 1 d .
H17A H 0.8464 0.0724 0.6027 0.063 Uiso 1 1 calc R
H17B H 0.9321 0.0583 0.6957 0.063 Uiso 1 1 calc R
H17C H 0.9388 0.1137 0.6271 0.063 Uiso 1 1 calc R
C18 C 0.5642(3) 0.1792(2) 0.4602(3) 0.0313(11) Uani 1 1 d .
H18 H 0.5866 0.2141 0.4349 0.038 Uiso 1 1 calc R
C19 C 0.4879(5) 0.0753(3) 0.4399(4) 0.0485(14) Uani 1 1 d .
H19A H 0.5008 0.0811 0.5053 0.073 Uiso 1 1 calc R
H19B H 0.5191 0.0362 0.4311 0.073 Uiso 1 1 calc R
H19C H 0.4216 0.0707 0.4064 0.073 Uiso 1 1 calc R
C20 C 0.5103(5) 0.1320(3) 0.3110(4) 0.0544(17) Uani 1 1 d .
H20A H 0.5410 0.1703 0.2990 0.082 Uiso 1 1 calc R
H20B H 0.4449 0.1335 0.2722 0.082 Uiso 1 1 calc R
H20C H 0.5377 0.0926 0.2974 0.082 Uiso 1 1 calc R
C21 C 0.4939(4) 0.3611(2) 0.5242(3) 0.0349(11) Uani 1 1 d .
H21 H 0.5427 0.3815 0.5128 0.042 Uiso 1 1 calc R
C22 C 0.3316(5) 0.3651(3) 0.5070(6) 0.0547(17) Uani 1 1 d .
H22A H 0.2861 0.3489 0.4492 0.082 Uiso 1 1 calc R
H22B H 0.3045 0.4001 0.5307 0.082 Uiso 1 1 calc R
H22C H 0.3505 0.3296 0.5517 0.082 Uiso 1 1 calc R
C23 C 0.3966(5) 0.4474(3) 0.4343(5) 0.0545(16) Uani 1 1 d .
H23A H 0.3756 0.4830 0.4628 0.082 Uiso 1 1 calc R
H23B H 0.3499 0.4382 0.3735 0.082 Uiso 1 1 calc R
H23C H 0.4540 0.4600 0.4280 0.082 Uiso 1 1 calc R
C24 C 0.7400(4) 0.3122(2) 0.8113(4) 0.0357(11) Uani 1 1 d .
H24 H 0.7845 0.2809 0.8117 0.043 Uiso 1 1 calc R
C25 C 0.6766(4) 0.3829(3) 0.8933(4) 0.0417(13) Uani 1 1 d .
H25A H 0.7019 0.4270 0.9059 0.062 Uiso 1 1 calc R
H25B H 0.6555 0.3696 0.9419 0.062 Uiso 1 1 calc R
H25C H 0.6248 0.3823 0.8342 0.062 Uiso 1 1 calc R
C26 C 0.8211(4) 0.3209(3) 0.9745(4) 0.0419(13) Uani 1 1 d .
H26A H 0.8616 0.2896 0.9616 0.063 Uiso 1 1 calc R
H26B H 0.7959 0.3015 1.0168 0.063 Uiso 1 1 calc R
H26C H 0.8560 0.3600 1.0024 0.063 Uiso 1 1 calc R
C27 C 0.7733(6) 0.1345(4) 0.3701(5) 0.065(2) Uani 1 1 d .
H27 H 0.7552 0.1094 0.4111 0.079 Uiso 1 1 calc R
C28 C 0.8663(6) 0.1409(4) 0.2781(6) 0.079(3) Uani 1 1 d .
H28A H 0.8543 0.1136 0.2238 0.118 Uiso 1 1 calc R
H28B H 0.9321 0.1502 0.3065 0.118 Uiso 1 1 calc R
H28C H 0.8322 0.1818 0.2599 0.118 Uiso 1 1 calc R
C29 C 0.8787(7) 0.0444(4) 0.3753(7) 0.104(3) Uani 1 1 d .
H29A H 0.8404 0.0206 0.4016 0.156 Uiso 1 1 calc R
H29B H 0.9401 0.0507 0.4225 0.156 Uiso 1 1 calc R
H29C H 0.8833 0.0196 0.3242 0.156 Uiso 1 1 calc R
C30 C 0.2357(4) 0.5164(2) 0.2336(4) 0.0468(14) Uani 1 1 d .
H30 H 0.2797 0.5501 0.2574 0.056 Uiso 1 1 calc R
C31 C 0.1170(5) 0.4486(4) 0.2498(6) 0.071(2) Uani 1 1 d .
H31A H 0.0576 0.4645 0.2481 0.106 Uiso 1 1 calc R
H31B H 0.1371 0.4119 0.2925 0.106 Uiso 1 1 calc R
H31C H 0.1108 0.4344 0.1884 0.106 Uiso 1 1 calc R
C32 C 0.1934(7) 0.5338(4) 0.3628(5) 0.088(3) Uani 1 1 d .
H32A H 0.2024 0.5022 0.4120 0.132 Uiso 1 1 calc R
H32B H 0.1379 0.5592 0.3531 0.132 Uiso 1 1 calc R
H32C H 0.2465 0.5629 0.3800 0.132 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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'
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 N10 113.22(15) . 3_657
N1 Zn1 N14 105.99(14) . 4_565
N10 Zn1 N14 102.37(13) 3_657 4_565
N1 Zn1 Cl1 117.87(11) . .
N10 Zn1 Cl1 103.63(11) 3_657 .
N14 Zn1 Cl1 112.81(12) 4_565 .
N5 Zn2 N15 107.51(14) . 4_565
N5 Zn2 N11 111.29(15) . 3_657
N15 Zn2 N11 103.21(14) 4_565 3_657
N5 Zn2 Cl2 114.58(10) . .
N15 Zn2 Cl2 114.85(12) 4_565 .
N11 Zn2 Cl2 104.82(10) 3_657 .
O2 Zn3 O4 177.03(13) . .
O2 Zn3 O3 90.44(15) . .
O4 Zn3 O3 91.45(15) . .
O2 Zn3 O1 88.74(14) . .
O4 Zn3 O1 89.27(15) . .
O3 Zn3 O1 177.68(13) . .
O2 Zn3 N3 88.11(13) . .
O4 Zn3 N3 89.75(13) . .
O3 Zn3 N3 85.88(14) . .
O1 Zn3 N3 91.93(13) . .
O2 Zn3 N7 90.92(13) . 4_665
O4 Zn3 N7 91.20(13) . 4_665
O3 Zn3 N7 94.77(14) . 4_665
O1 Zn3 N7 87.41(13) . 4_665
N3 Zn3 N7 178.84(14) . 4_665
C15 O1 Zn3 124.2(3) . .
C18 O2 Zn3 130.4(3) . .
C21 O3 Zn3 136.1(4) . .
C24 O4 Zn3 120.4(3) . .
C1 N1 N2 105.7(3) . .
C1 N1 Zn1 141.0(3) . .
N2 N1 Zn1 113.3(3) . .
N3 N2 N1 107.8(3) . .
N2 N3 N4 111.8(3) . .
N2 N3 Zn3 125.7(3) . .
N4 N3 Zn3 122.5(3) . .
C1 N4 N3 103.8(4) . .
C12 N5 N6 107.0(3) . .
C12 N5 Zn2 141.8(3) . .
N6 N5 Zn2 111.2(3) . .
N7 N6 N5 106.6(3) . .
N6 N7 N8 111.3(3) . .
N6 N7 Zn3 124.4(3) . 4_566
N8 N7 Zn3 124.3(3) . 4_566
C12 N8 N7 104.7(4) . .
N10 N9 C13 103.8(3) . .
N11 N10 N9 110.2(3) . .
N11 N10 Zn1 128.0(3) . 3_657
N9 N10 Zn1 121.5(2) . 3_657
N10 N11 N12 109.9(4) . .
N10 N11 Zn2 128.2(3) . 3_657
N12 N11 Zn2 121.9(3) . 3_657
N11 N12 C13 104.4(3) . .
N14 N13 C14 105.0(3) . .
N15 N14 N13 109.6(4) . .
N15 N14 Zn1 130.0(3) . 4_666
N13 N14 Zn1 120.4(3) . 4_666
N14 N15 N16 109.8(4) . .
N14 N15 Zn2 126.4(3) . 4_666
N16 N15 Zn2 123.6(3) . 4_666
N15 N16 C14 104.4(3) . .
C15 N17 C16 121.3(4) . .
C15 N17 C17 120.8(5) . .
C16 N17 C17 117.8(4) . .
C18 N18 C20 120.3(5) . .
C18 N18 C19 121.3(4) . .
C20 N18 C19 118.3(5) . .
C21 N19 C23 120.9(5) . .
C21 N19 C22 123.1(5) . .
C23 N19 C22 115.9(5) . .
C24 N20 C26 121.6(5) . .
C24 N20 C25 119.1(5) . .
C26 N20 C25 119.2(5) . .
C27 N21 C28 120.1(6) . .
C27 N21 C29 122.3(8) . .
C28 N21 C29 117.6(8) . .
C30 N22 C32 120.2(6) . .
C30 N22 C31 121.9(6) . .
C32 N22 C31 117.9(7) . .
N4 C1 N1 110.8(4) . .
N4 C1 C2 123.0(4) . .
N1 C1 C2 126.0(3) . .
C1 C2 C9 109.6(3) . .
C1 C2 C11 108.4(3) . .
C9 C2 C11 109.1(3) . .
C1 C2 C3 111.3(3) . .
C9 C2 C3 109.0(3) . .
C11 C2 C3 109.5(3) . .
C4 C3 C2 110.0(3) . .
C4 C3 H3A 109.7 . .
C2 C3 H3A 109.7 . .
C4 C3 H3B 109.7 . .
C2 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
C3 C4 C12 111.8(3) . .
C3 C4 C5 109.2(3) . .
C12 C4 C5 108.6(3) . .
C3 C4 C10 109.1(3) . .
C12 C4 C10 109.4(3) . .
C5 C4 C10 108.5(3) . .
C4 C5 C6 110.8(3) . .
C4 C5 H5A 109.5 . .
C6 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
C13 C6 C11 110.6(3) . .
C13 C6 C7 109.1(3) . .
C11 C6 C7 108.8(3) . .
C13 C6 C5 110.2(3) . .
C11 C6 C5 109.1(3) . .
C7 C6 C5 108.9(3) . .
C6 C7 C8 110.2(3) . .
C6 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
C6 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C14 C8 C9 110.6(3) . .
C14 C8 C10 111.3(3) . .
C9 C8 C10 109.1(3) . .
C14 C8 C7 107.5(3) . .
C9 C8 C7 108.8(3) . .
C10 C8 C7 109.4(3) . .
C8 C9 C2 110.0(3) . .
C8 C9 H9A 109.7 . .
C2 C9 H9A 109.7 . .
C8 C9 H9B 109.7 . .
C2 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C4 C10 C8 110.5(3) . .
C4 C10 H10A 109.6 . .
C8 C10 H10A 109.6 . .
C4 C10 H10B 109.6 . .
C8 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
C6 C11 C2 110.2(3) . .
C6 C11 H11A 109.6 . .
C2 C11 H11A 109.6 . .
C6 C11 H11B 109.6 . .
C2 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
N8 C12 N5 110.4(4) . .
N8 C12 C4 122.8(4) . .
N5 C12 C4 126.7(4) . .
N9 C13 N12 111.7(3) . .
N9 C13 C6 123.5(4) . .
N12 C13 C6 124.8(4) . .
N16 C14 N13 111.2(3) . .
N16 C14 C8 123.9(4) . .
N13 C14 C8 124.7(4) . .
O1 C15 N17 123.6(5) . .
O1 C15 H15 118.2 . .
N17 C15 H15 118.2 . .
N17 C16 H16A 109.5 . .
N17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N17 C17 H17A 109.5 . .
N17 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N17 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O2 C18 N18 123.7(4) . .
O2 C18 H18 118.2 . .
N18 C18 H18 118.2 . .
N18 C19 H19A 109.5 . .
N18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N18 C20 H20A 109.5 . .
N18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 N19 124.8(5) . .
O3 C21 H21 117.6 . .
N19 C21 H21 117.6 . .
N19 C22 H22A 109.5 . .
N19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N19 C23 H23A 109.5 . .
N19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O4 C24 N20 124.7(5) . .
O4 C24 H24 117.7 . .
N20 C24 H24 117.7 . .
N20 C25 H25A 109.5 . .
N20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N20 C26 H26A 109.5 . .
N20 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N20 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O5 C27 N21 127.2(8) . .
O5 C27 H27 116.4 . .
N21 C27 H27 116.4 . .
N21 C28 H28A 109.5 . .
N21 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N21 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N21 C29 H29A 109.5 . .
N21 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N21 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O6 C30 N22 123.4(6) . .
O6 C30 H30 118.3 . .
N22 C30 H30 118.3 . .
N22 C31 H31A 109.5 . .
N22 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N22 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N22 C32 H32A 109.5 . .
N22 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N22 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 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 2.010(4) .
Zn1 N10 2.042(3) 3_657
Zn1 N14 2.045(4) 4_565
Zn1 Cl1 2.1861(12) .
Zn2 N5 2.000(4) .
Zn2 N15 2.025(3) 4_565
Zn2 N11 2.057(3) 3_657
Zn2 Cl2 2.2149(12) .
Zn3 O2 2.067(3) .
Zn3 O4 2.072(3) .
Zn3 O3 2.086(4) .
Zn3 O1 2.101(3) .
Zn3 N3 2.163(3) .
Zn3 N7 2.206(3) 4_665
O1 C15 1.270(6) .
O2 C18 1.227(6) .
O3 C21 1.220(6) .
O4 C24 1.235(6) .
O5 C27 1.222(9) .
O6 C30 1.232(8) .
N1 C1 1.345(6) .
N1 N2 1.352(5) .
N2 N3 1.296(5) .
N3 N4 1.346(5) .
N4 C1 1.340(5) .
N5 C12 1.340(5) .
N5 N6 1.362(5) .
N6 N7 1.303(5) .
N7 N8 1.361(5) .
N7 Zn3 2.206(3) 4_566
N8 C12 1.323(5) .
N9 N10 1.339(5) .
N9 C13 1.340(5) .
N10 N11 1.309(4) .
N10 Zn1 2.042(3) 3_657
N11 N12 1.327(5) .
N11 Zn2 2.057(3) 3_657
N12 C13 1.345(5) .
N13 N14 1.321(5) .
N13 C14 1.345(5) .
N14 N15 1.320(4) .
N14 Zn1 2.045(4) 4_666
N15 N16 1.335(5) .
N15 Zn2 2.025(3) 4_666
N16 C14 1.340(5) .
N17 C15 1.316(6) .
N17 C16 1.436(8) .
N17 C17 1.459(7) .
N18 C18 1.314(6) .
N18 C20 1.431(7) .
N18 C19 1.455(6) .
N19 C21 1.335(6) .
N19 C23 1.449(7) .
N19 C22 1.468(7) .
N20 C24 1.320(7) .
N20 C26 1.437(8) .
N20 C25 1.461(7) .
N21 C27 1.359(10) .
N21 C28 1.432(10) .
N21 C29 1.456(10) .
N22 C30 1.327(7) .
N22 C32 1.434(8) .
N22 C31 1.443(8) .
C1 C2 1.492(5) .
C2 C9 1.537(6) .
C2 C11 1.545(6) .
C2 C3 1.555(5) .
C3 C4 1.526(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C12 1.529(6) .
C4 C5 1.540(5) .
C4 C10 1.540(6) .
C5 C6 1.552(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C13 1.495(4) .
C6 C11 1.525(5) .
C6 C7 1.538(4) .
C7 C8 1.545(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C14 1.501(4) .
C8 C9 1.533(5) .
C8 C10 1.544(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30 0.9500 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
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
O2 Zn3 O1 C15 31.2(4) . .
O4 Zn3 O1 C15 -151.0(4) . .
N3 Zn3 O1 C15 119.3(4) . .
N7 Zn3 O1 C15 -59.7(4) 4_665 .
O3 Zn3 O2 C18 67.2(4) . .
O1 Zn3 O2 C18 -115.0(4) . .
N3 Zn3 O2 C18 153.0(4) . .
N7 Zn3 O2 C18 -27.6(4) 4_665 .
O2 Zn3 O3 C21 -113.0(5) . .
O4 Zn3 O3 C21 69.3(5) . .
N3 Zn3 O3 C21 159.0(5) . .
N7 Zn3 O3 C21 -22.0(5) 4_665 .
O3 Zn3 O4 C24 161.4(4) . .
O1 Zn3 O4 C24 -16.4(4) . .
N3 Zn3 O4 C24 75.5(4) . .
N7 Zn3 O4 C24 -103.8(4) 4_665 .
N10 Zn1 N1 C1 -31.4(5) 3_657 .
N14 Zn1 N1 C1 80.1(5) 4_565 .
Cl1 Zn1 N1 C1 -152.5(4) . .
N10 Zn1 N1 N2 146.1(3) 3_657 .
N14 Zn1 N1 N2 -102.5(3) 4_565 .
Cl1 Zn1 N1 N2 25.0(3) . .
C1 N1 N2 N3 0.8(4) . .
Zn1 N1 N2 N3 -177.5(3) . .
N1 N2 N3 N4 0.3(5) . .
N1 N2 N3 Zn3 177.3(3) . .
O2 Zn3 N3 N2 -18.0(4) . .
O4 Zn3 N3 N2 164.0(4) . .
O3 Zn3 N3 N2 72.5(4) . .
O1 Zn3 N3 N2 -106.7(4) . .
O2 Zn3 N3 N4 158.6(3) . .
O4 Zn3 N3 N4 -19.3(3) . .
O3 Zn3 N3 N4 -110.8(3) . .
O1 Zn3 N3 N4 70.0(3) . .
N2 N3 N4 C1 -1.3(5) . .
Zn3 N3 N4 C1 -178.4(3) . .
N15 Zn2 N5 C12 -79.5(5) 4_565 .
N11 Zn2 N5 C12 32.9(5) 3_657 .
Cl2 Zn2 N5 C12 151.6(4) . .
N15 Zn2 N5 N6 103.0(3) 4_565 .
N11 Zn2 N5 N6 -144.6(3) 3_657 .
Cl2 Zn2 N5 N6 -25.9(3) . .
C12 N5 N6 N7 -0.8(4) . .
Zn2 N5 N6 N7 177.5(3) . .
N5 N6 N7 N8 0.3(5) . .
N5 N6 N7 Zn3 -179.7(3) . 4_566
N6 N7 N8 C12 0.4(5) . .
Zn3 N7 N8 C12 -179.6(3) 4_566 .
C13 N9 N10 N11 -0.4(5) . .
C13 N9 N10 Zn1 173.7(3) . 3_657
N9 N10 N11 N12 0.2(6) . .
Zn1 N10 N11 N12 -173.5(3) 3_657 .
N9 N10 N11 Zn2 177.7(3) . 3_657
Zn1 N10 N11 Zn2 4.1(7) 3_657 3_657
N10 N11 N12 C13 0.2(5) . .
Zn2 N11 N12 C13 -177.6(3) 3_657 .
C14 N13 N14 N15 0.6(5) . .
C14 N13 N14 Zn1 -179.1(3) . 4_666
N13 N14 N15 N16 -0.3(6) . .
Zn1 N14 N15 N16 179.4(3) 4_666 .
N13 N14 N15 Zn2 174.7(3) . 4_666
Zn1 N14 N15 Zn2 -5.6(6) 4_666 4_666
N14 N15 N16 C14 -0.2(5) . .
Zn2 N15 N16 C14 -175.3(3) 4_666 .
N3 N4 C1 N1 1.8(5) . .
N3 N4 C1 C2 176.6(4) . .
N2 N1 C1 N4 -1.7(5) . .
Zn1 N1 C1 N4 175.9(3) . .
N2 N1 C1 C2 -176.3(4) . .
Zn1 N1 C1 C2 1.3(7) . .
N4 C1 C2 C9 18.6(5) . .
N1 C1 C2 C9 -167.4(4) . .
N4 C1 C2 C11 -100.3(4) . .
N1 C1 C2 C11 73.7(5) . .
N4 C1 C2 C3 139.3(4) . .
N1 C1 C2 C3 -46.7(5) . .
C1 C2 C3 C4 179.1(3) . .
C9 C2 C3 C4 -59.9(4) . .
C11 C2 C3 C4 59.3(4) . .
C2 C3 C4 C12 -179.3(3) . .
C2 C3 C4 C5 -59.0(4) . .
C2 C3 C4 C10 59.4(4) . .
C3 C4 C5 C6 59.2(4) . .
C12 C4 C5 C6 -178.5(3) . .
C10 C4 C5 C6 -59.6(4) . .
C4 C5 C6 C13 179.3(3) . .
C4 C5 C6 C11 -59.1(4) . .
C4 C5 C6 C7 59.6(4) . .
C13 C6 C7 C8 -179.1(3) . .
C11 C6 C7 C8 60.1(4) . .
C5 C6 C7 C8 -58.7(4) . .
C6 C7 C8 C14 -179.9(3) . .
C6 C7 C8 C9 -60.0(4) . .
C6 C7 C8 C10 59.1(4) . .
C14 C8 C9 C2 177.6(3) . .
C10 C8 C9 C2 -59.7(4) . .
C7 C8 C9 C2 59.7(4) . .
C1 C2 C9 C8 -178.1(3) . .
C11 C2 C9 C8 -59.6(4) . .
C3 C2 C9 C8 59.9(4) . .
C3 C4 C10 C8 -59.4(4) . .
C12 C4 C10 C8 177.9(3) . .
C5 C4 C10 C8 59.5(4) . .
C14 C8 C10 C4 -178.3(3) . .
C9 C8 C10 C4 59.3(4) . .
C7 C8 C10 C4 -59.6(4) . .
C13 C6 C11 C2 -179.7(3) . .
C7 C6 C11 C2 -59.9(4) . .
C5 C6 C11 C2 58.8(4) . .
C1 C2 C11 C6 179.1(3) . .
C9 C2 C11 C6 59.9(4) . .
C3 C2 C11 C6 -59.3(4) . .
N7 N8 C12 N5 -0.9(4) . .
N7 N8 C12 C4 -177.1(4) . .
N6 N5 C12 N8 1.1(4) . .
Zn2 N5 C12 N8 -176.4(3) . .
N6 N5 C12 C4 177.1(4) . .
Zn2 N5 C12 C4 -0.5(7) . .
C3 C4 C12 N8 -138.5(4) . .
C5 C4 C12 N8 100.9(4) . .
C10 C4 C12 N8 -17.4(5) . .
C3 C4 C12 N5 46.0(5) . .
C5 C4 C12 N5 -74.6(5) . .
C10 C4 C12 N5 167.1(4) . .
N10 N9 C13 N12 0.5(4) . .
N10 N9 C13 C6 -177.1(3) . .
N11 N12 C13 N9 -0.4(4) . .
N11 N12 C13 C6 177.1(3) . .
C11 C6 C13 N9 -149.3(4) . .
C7 C6 C13 N9 91.1(4) . .
C5 C6 C13 N9 -28.5(5) . .
C11 C6 C13 N12 33.4(5) . .
C7 C6 C13 N12 -86.2(4) . .
C5 C6 C13 N12 154.2(4) . .
N15 N16 C14 N13 0.6(4) . .
N15 N16 C14 C8 175.6(3) . .
N14 N13 C14 N16 -0.7(4) . .
N14 N13 C14 C8 -175.7(3) . .
C9 C8 C14 N16 148.7(4) . .
C10 C8 C14 N16 27.2(5) . .
C7 C8 C14 N16 -92.6(4) . .
C9 C8 C14 N13 -37.0(5) . .
C10 C8 C14 N13 -158.5(4) . .
C7 C8 C14 N13 81.7(4) . .
Zn3 O1 C15 N17 149.5(4) . .
C16 N17 C15 O1 -3.0(7) . .
C17 N17 C15 O1 -179.7(5) . .
Zn3 O2 C18 N18 -171.1(4) . .
C20 N18 C18 O2 -178.5(5) . .
C19 N18 C18 O2 -2.4(8) . .
Zn3 O3 C21 N19 -175.4(4) . .
C23 N19 C21 O3 -175.7(5) . .
C22 N19 C21 O3 2.5(9) . .
Zn3 O4 C24 N20 -145.3(4) . .
C26 N20 C24 O4 -178.6(5) . .
C25 N20 C24 O4 4.3(7) . .
C28 N21 C27 O5 -2.2(11) . .
C29 N21 C27 O5 178.2(8) . .
C32 N22 C30 O6 -178.8(6) . .
C31 N22 C30 O6 1.4(9) . .
