#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207015.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_7207015
loop_
_publ_author_name
'Zhang, Zhong'
'Lu, Jian-Qi'
'Wu, Di-Feng'
'Chen, Zi-Lu'
'Liang, Fu-Pei'
'Wang, Zhi-Lin'
_publ_section_title
;
 Structural diversity of transition-metal complexes derived from
 N-propionic acid functionalized 1,4,7-triazacyclononane: From enchanting
 cluster motifs to unprecedented homometallic polymeric networks
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1354
_journal_paper_doi               10.1039/c1ce05816a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C60 H132 N12 O42 Zn9, 9(H2 O), 6(Cl O4)'
_chemical_formula_sum            'C60 H150 Cl6 N12 O75 Zn9'
_chemical_formula_weight         3040.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 103.01(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8299(16)
_cell_length_b                   28.9620(18)
_cell_length_c                   15.5709(11)
_cell_measurement_reflns_used    3735
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.11
_cell_volume                     5637.3(10)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25925
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_T_max  0.6506
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0443
_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)+(0.0800P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                4988
_reflns_number_total             5655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05816a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5637.4(9)
_cod_original_sg_symbol_Hall     '-C 2y '
_cod_original_sg_symbol_H-M      'C2/m '
_cod_database_code               7207015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6297(3) 0.18920(14) 0.8068(3) 0.0374(8) Uani 1 1 d .
H1A H 0.6139 0.2165 0.8376 0.045 Uiso 1 1 calc R
H1B H 0.5680 0.1689 0.7983 0.045 Uiso 1 1 calc R
C2 C 0.6476(3) 0.20283(14) 0.7201(3) 0.0397(9) Uani 1 1 d .
H2A H 0.6939 0.2297 0.7275 0.048 Uiso 1 1 calc R
H2B H 0.5796 0.2116 0.6822 0.048 Uiso 1 1 calc R
C3 C 0.7883(3) 0.18328(12) 0.6428(2) 0.0329(8) Uani 1 1 d .
H3A H 0.7662 0.2102 0.6063 0.039 Uiso 1 1 calc R
H3B H 0.8105 0.1598 0.6063 0.039 Uiso 1 1 calc R
C4 C 0.8822(3) 0.19596(14) 0.7171(3) 0.0411(9) Uani 1 1 d .
H4A H 0.9451 0.2006 0.6933 0.049 Uiso 1 1 calc R
H4B H 0.8668 0.2248 0.7434 0.049 Uiso 1 1 calc R
C5 C 0.9206(3) 0.17831(14) 0.8759(3) 0.0387(9) Uani 1 1 d .
H5A H 0.9732 0.2029 0.8835 0.046 Uiso 1 1 calc R
H5B H 0.9474 0.1544 0.9189 0.046 Uiso 1 1 calc R
C6 C 0.8133(3) 0.19744(15) 0.8914(3) 0.0454(10) Uani 1 1 d .
H6A H 0.8211 0.2034 0.9539 0.054 Uiso 1 1 calc R
H6B H 0.7977 0.2266 0.8606 0.054 Uiso 1 1 calc R
C7 C 0.6907(3) 0.14055(14) 0.9354(3) 0.0373(8) Uani 1 1 d .
H7A H 0.6354 0.1184 0.9109 0.045 Uiso 1 1 calc R
H7B H 0.6601 0.1626 0.9697 0.045 Uiso 1 1 calc R
C8 C 0.7817(3) 0.11527(14) 0.9970(3) 0.0417(9) Uani 1 1 d .
H8A H 0.8348 0.1381 1.0230 0.050 Uiso 1 1 calc R
H8B H 0.7534 0.1023 1.0445 0.050 Uiso 1 1 calc R
C9 C 0.8391(3) 0.07698(13) 0.9603(2) 0.0326(7) Uani 1 1 d .
C10 C 0.6205(3) 0.14239(13) 0.6042(2) 0.0351(8) Uani 1 1 d .
H10A H 0.6590 0.1187 0.5799 0.042 Uiso 1 1 calc R
H10B H 0.5944 0.1647 0.5579 0.042 Uiso 1 1 calc R
C11 C 0.5244(3) 0.12002(15) 0.6305(3) 0.0479(10) Uani 1 1 d .
H11A H 0.4868 0.1440 0.6549 0.057 Uiso 1 1 calc R
H11B H 0.4764 0.1091 0.5771 0.057 Uiso 1 1 calc R
C12 C 0.5436(3) 0.08083(14) 0.6948(3) 0.0363(8) Uani 1 1 d .
C13 C 0.9996(3) 0.12902(13) 0.7811(3) 0.0352(8) Uani 1 1 d .
H13A H 1.0058 0.1047 0.8248 0.042 Uiso 1 1 calc R
H13B H 1.0642 0.1475 0.7962 0.042 Uiso 1 1 calc R
C14 C 0.9941(3) 0.10695(14) 0.6920(3) 0.0392(9) Uani 1 1 d .
H14A H 1.0608 0.0906 0.6948 0.047 Uiso 1 1 calc R
H14B H 0.9907 0.1316 0.6491 0.047 Uiso 1 1 calc R
C15 C 0.9022(3) 0.07336(13) 0.6563(2) 0.0345(8) Uani 1 1 d .
Cl1 Cl 0.5000 0.27348(5) 0.5000 0.0394(3) Uani 1 2 d S
Cl2 Cl 0.68400(8) 0.16521(4) 0.19217(7) 0.0461(2) Uani 1 1 d .
N1 N 0.7222(3) 0.16561(10) 0.8613(2) 0.0359(7) Uani 1 1 d .
N2 N 0.6962(2) 0.16588(11) 0.6763(2) 0.0350(7) Uani 1 1 d .
N3 N 0.9053(3) 0.15922(11) 0.7869(2) 0.0351(7) Uani 1 1 d .
O1 O 0.83188(19) 0.07421(9) 0.87690(17) 0.0351(6) Uani 1 1 d .
O2 O 0.8919(2) 0.04968(9) 1.01517(17) 0.0378(6) Uani 1 1 d .
O3 O 0.6324(2) 0.07846(9) 0.75289(18) 0.0380(6) Uani 1 1 d .
O4 O 0.4711(2) 0.05149(10) 0.69085(18) 0.0403(6) Uani 1 1 d .
O5 O 0.8212(2) 0.07354(8) 0.69011(17) 0.0356(6) Uani 1 1 d .
O6 O 0.91245(19) 0.04908(8) 0.59291(16) 0.0309(5) Uani 1 1 d .
O7 O 1.0482(3) 0.0000 1.1388(2) 0.0327(8) Uani 1 2 d S
H7C H 1.1048 0.0158 1.1570 0.049 Uiso 0.50 1 d PR
H7D H 1.0634 -0.0271 1.1588 0.049 Uiso 0.50 1 d PR
O8 O 0.6232(3) 0.0000 0.8367(2) 0.0393(8) Uani 1 2 d S
H8C H 0.6519 0.0240 0.8205 0.059 Uiso 0.50 1 d PR
H8D H 0.6531 -0.0238 0.8212 0.059 Uiso 0.50 1 d PR
O9 O 0.2998(3) 0.0000 0.7280(2) 0.0377(8) Uani 1 2 d S
H9C H 0.2742 -0.0250 0.7431 0.057 Uiso 0.50 1 d PR
H9D H 0.2723 0.0221 0.7513 0.057 Uiso 0.50 1 d PR
O10 O 0.4417(2) -0.04997(10) 0.87175(19) 0.0451(7) Uani 1 1 d .
H10C H 0.3762 -0.0575 0.8635 0.068 Uiso 1 1 d R
H10D H 0.4631 -0.0393 0.9236 0.068 Uiso 1 1 d R
O11 O 0.7110(3) 0.0000 0.6145(2) 0.0311(7) Uani 1 2 d S
H11C H 0.7368 0.0192 0.6550 0.047 Uiso 0.50 1 d PR
H11D H 0.7113 -0.0262 0.6392 0.047 Uiso 0.50 1 d PR
O12 O 0.7133(2) 0.05058(9) 0.45499(18) 0.0370(6) Uani 1 1 d .
H12C H 0.7133 0.0735 0.4891 0.056 Uiso 1 1 d R
H12D H 0.7425 0.0594 0.4140 0.056 Uiso 1 1 d R
O13 O 0.8990(3) 0.0000 0.4274(2) 0.0352(8) Uani 1 2 d S
H13C H 0.8696 -0.0160 0.3828 0.053 Uiso 0.50 1 d PR
H13D H 0.9572 -0.0128 0.4535 0.053 Uiso 0.50 1 d PR
O14 O 0.3373(3) 1.0000 0.9788(2) 0.0360(8) Uani 1 2 d S
H14C H 0.3253 0.9827 1.0197 0.054 Uiso 0.50 1 d PR
H14D H 0.2783 1.0100 0.9481 0.054 Uiso 0.50 1 d PR
O15 O 0.7824(2) 0.13796(9) 0.43022(18) 0.0381(6) Uani 1 1 d .
H15C H 0.7310 0.1534 0.3994 0.057 Uiso 1 1 d R
H15D H 0.8335 0.1367 0.4038 0.057 Uiso 1 1 d R
O16 O 0.1449(4) 0.0000 0.8220(3) 0.0514(11) Uani 1 2 d S
H16C H 0.1427 -0.0052 0.8753 0.077 Uiso 0.50 1 d PR
H16D H 0.0853 0.0110 0.7945 0.077 Uiso 0.50 1 d PR
O17 O 0.5000 1.0000 0.5000 0.0438(13) Uani 1 4 d S
H17C H 0.4546 1.0089 0.4545 0.066 Uiso 0.25 1 d PR
H17D H 0.5564 0.9909 0.4851 0.066 Uiso 0.25 1 d PR
O21 O 0.5485(2) 0.30119(11) 0.5604(2) 0.0510(8) Uani 1 1 d .
O22 O 0.5675(2) 0.24635(10) 0.4624(2) 0.0432(7) Uani 1 1 d .
O31 O 0.6555(2) 0.18739(10) 0.2631(2) 0.0442(7) Uani 1 1 d .
O32 O 0.7590(2) 0.19039(10) 0.1600(2) 0.0454(7) Uani 1 1 d .
O33 O 0.7300(2) 0.12038(10) 0.21753(19) 0.0431(7) Uani 1 1 d .
O34 O 0.5956(2) 0.15739(10) 0.1248(2) 0.0492(7) Uani 1 1 d .
Zn1 Zn 1.0000 0.0000 1.0000 0.02286(17) Uani 1 4 d S
Zn2 Zn 0.76800(3) 0.118786(13) 0.77368(2) 0.02553(12) Uani 1 1 d .
Zn3 Zn 0.80925(5) 0.0000 0.52525(4) 0.03357(16) Uani 1 2 d S
Zn4 Zn 0.45967(5) 0.0000 0.78081(4) 0.03563(16) Uani 1 2 d S
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 C1 C2 112.5(3) . .
N1 C1 H1A 109.1 . .
C2 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
C2 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
C1 C2 N2 113.4(3) . .
C1 C2 H2A 108.9 . .
N2 C2 H2A 108.9 . .
C1 C2 H2B 108.9 . .
N2 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
N2 C3 C4 111.9(3) . .
N2 C3 H3A 109.2 . .
C4 C3 H3A 109.2 . .
N2 C3 H3B 109.2 . .
C4 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
N3 C4 C3 112.0(3) . .
N3 C4 H4A 109.2 . .
C3 C4 H4A 109.2 . .
N3 C4 H4B 109.2 . .
C3 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
N3 C5 C6 110.3(3) . .
N3 C5 H5A 109.6 . .
C6 C5 H5A 109.6 . .
N3 C5 H5B 109.6 . .
C6 C5 H5B 109.6 . .
H5A C5 H5B 108.1 . .
N1 C6 C5 113.2(3) . .
N1 C6 H6A 108.9 . .
C5 C6 H6A 108.9 . .
N1 C6 H6B 108.9 . .
C5 C6 H6B 108.9 . .
H6A C6 H6B 107.8 . .
N1 C7 C8 114.7(3) . .
N1 C7 H7A 108.6 . .
C8 C7 H7A 108.6 . .
N1 C7 H7B 108.6 . .
C8 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C9 C8 C7 119.0(3) . .
C9 C8 H8A 107.6 . .
C7 C8 H8A 107.6 . .
C9 C8 H8B 107.6 . .
C7 C8 H8B 107.6 . .
H8A C8 H8B 107.0 . .
O2 C9 O1 124.0(3) . .
O2 C9 C8 116.2(3) . .
O1 C9 C8 119.8(3) . .
N2 C10 C11 115.1(3) . .
N2 C10 H10A 108.5 . .
C11 C10 H10A 108.5 . .
N2 C10 H10B 108.5 . .
C11 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
C12 C11 C10 118.7(3) . .
C12 C11 H11A 107.6 . .
C10 C11 H11A 107.6 . .
C12 C11 H11B 107.6 . .
C10 C11 H11B 107.6 . .
H11A C11 H11B 107.1 . .
O4 C12 O3 121.9(4) . .
O4 C12 C11 118.3(3) . .
O3 C12 C11 119.8(3) . .
N3 C13 C14 115.2(3) . .
N3 C13 H13A 108.5 . .
C14 C13 H13A 108.5 . .
N3 C13 H13B 108.5 . .
C14 C13 H13B 108.5 . .
H13A C13 H13B 107.5 . .
C13 C14 C15 118.2(3) . .
C13 C14 H14A 107.8 . .
C15 C14 H14A 107.8 . .
C13 C14 H14B 107.8 . .
C15 C14 H14B 107.8 . .
H14A C14 H14B 107.1 . .
O6 C15 O5 125.2(3) . .
O6 C15 C14 115.8(3) . .
O5 C15 C14 118.9(3) . .
O21 Cl1 O21 102.7(3) . 2_656
O21 Cl1 O22 114.56(19) . .
O21 Cl1 O22 106.79(18) 2_656 .
O21 Cl1 O22 106.79(18) . 2_656
O21 Cl1 O22 114.56(19) 2_656 2_656
O22 Cl1 O22 111.3(3) . 2_656
O34 Cl2 O32 109.3(2) . .
O34 Cl2 O31 111.12(19) . .
O32 Cl2 O31 111.73(19) . .
O34 Cl2 O33 106.02(18) . .
O32 Cl2 O33 107.28(18) . .
O31 Cl2 O33 111.19(19) . .
C1 N1 C6 111.9(3) . .
C1 N1 C7 110.5(3) . .
C6 N1 C7 112.9(3) . .
C1 N1 Zn2 103.5(2) . .
C6 N1 Zn2 107.0(2) . .
C7 N1 Zn2 110.6(2) . .
C10 N2 C2 114.3(3) . .
C10 N2 C3 109.2(3) . .
C2 N2 C3 111.6(3) . .
C10 N2 Zn2 111.0(2) . .
C2 N2 Zn2 107.4(2) . .
C3 N2 Zn2 102.7(2) . .
C5 N3 C4 112.3(3) . .
C5 N3 C13 109.7(3) . .
C4 N3 C13 113.4(3) . .
C5 N3 Zn2 103.6(2) . .
C4 N3 Zn2 107.5(2) . .
C13 N3 Zn2 109.8(2) . .
C9 O1 Zn2 132.0(2) . .
C9 O2 Zn1 130.1(3) . .
C12 O3 Zn2 131.5(3) . .
C12 O4 Zn4 128.3(2) . .
C15 O5 Zn2 133.0(2) . .
C15 O6 Zn3 128.7(2) . .
Zn1 O7 H7C 111.8 . .
Zn1 O7 H7D 111.4 . .
H7C O7 H7D 105.4 . .
Zn4 O8 H8C 109.9 . .
Zn4 O8 H8D 111.0 . .
H8C O8 H8D 108.9 . .
Zn4 O9 H9C 107.9 . .
Zn4 O9 H9D 107.8 . .
H9C O9 H9D 107.2 . .
Zn4 O10 H10C 109.5 . .
Zn4 O10 H10D 109.4 . .
H10C O10 H10D 109.5 . .
Zn3 O11 H11C 107.6 . .
Zn3 O11 H11D 111.2 . .
H11C O11 H11D 106.6 . .
Zn3 O12 H12C 107.9 . .
Zn3 O12 H12D 107.6 . .
H12C O12 H12D 107.2 . .
Zn3 O13 H13C 112.1 . .
Zn3 O13 H13D 102.6 . .
H13C O13 H13D 109.4 . .
H14C O14 H14D 109.5 . .
H15C O15 H15D 109.5 . .
H16C O16 H16D 109.5 . .
H17C O17 H17D 109.5 . .
O2 Zn1 O2 90.78(16) 6 5_757
O2 Zn1 O2 180.00(11) 6 2_757
O2 Zn1 O2 89.22(16) 5_757 2_757
O2 Zn1 O2 89.22(16) 6 .
O2 Zn1 O2 180.00(15) 5_757 .
O2 Zn1 O2 90.78(16) 2_757 .
O2 Zn1 O7 93.91(10) 6 5_757
O2 Zn1 O7 86.09(10) 5_757 5_757
O2 Zn1 O7 86.09(10) 2_757 5_757
O2 Zn1 O7 93.91(10) . 5_757
O2 Zn1 O7 86.09(10) 6 .
O2 Zn1 O7 93.91(10) 5_757 .
O2 Zn1 O7 93.91(10) 2_757 .
O2 Zn1 O7 86.09(10) . .
O7 Zn1 O7 180.000(1) 5_757 .
O3 Zn2 O5 85.90(11) . .
O3 Zn2 O1 86.65(11) . .
O5 Zn2 O1 87.96(11) . .
O3 Zn2 N3 176.63(12) . .
O5 Zn2 N3 91.53(12) . .
O1 Zn2 N3 95.46(11) . .
O3 Zn2 N2 92.12(11) . .
O5 Zn2 N2 96.36(12) . .
O1 Zn2 N2 175.41(12) . .
N3 Zn2 N2 85.98(12) . .
O3 Zn2 N1 96.79(12) . .
O5 Zn2 N1 177.07(12) . .
O1 Zn2 N1 91.04(12) . .
N3 Zn2 N1 85.82(13) . .
N2 Zn2 N1 84.72(13) . .
O12 Zn3 O12 90.53(15) 6 .
O12 Zn3 O6 176.73(10) 6 .
O12 Zn3 O6 91.11(10) . .
O12 Zn3 O6 91.11(10) 6 6
O12 Zn3 O6 176.73(10) . 6
O6 Zn3 O6 87.11(14) . 6
O12 Zn3 O11 88.57(10) 6 .
O12 Zn3 O11 88.57(10) . .
O6 Zn3 O11 94.29(9) . .
O6 Zn3 O11 94.29(9) 6 .
O12 Zn3 O13 88.55(11) 6 .
O12 Zn3 O13 88.55(11) . .
O6 Zn3 O13 88.67(10) . .
O6 Zn3 O13 88.67(10) 6 .
O11 Zn3 O13 175.90(14) . .
O9 Zn4 O10 91.12(12) . .
O9 Zn4 O10 91.12(12) . 6
O10 Zn4 O10 88.53(17) . 6
O9 Zn4 O4 86.84(11) . 6
O10 Zn4 O4 89.72(12) . 6
O10 Zn4 O4 177.28(12) 6 6
O9 Zn4 O4 86.84(11) . .
O10 Zn4 O4 177.28(12) . .
O10 Zn4 O4 89.72(12) 6 .
O4 Zn4 O4 91.96(16) 6 .
O9 Zn4 O8 179.24(15) . .
O10 Zn4 O8 88.34(12) . .
O10 Zn4 O8 88.34(12) 6 .
O4 Zn4 O8 93.68(11) 6 .
O4 Zn4 O8 93.68(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.463(5) .
C1 C2 1.474(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.480(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.483(5) .
C3 C4 1.516(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N3 1.502(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N3 1.464(5) .
C5 C6 1.553(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N1 1.480(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N1 1.494(5) .
C7 C8 1.521(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.513(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O2 1.246(5) .
C9 O1 1.283(5) .
C10 N2 1.474(5) .
C10 C11 1.528(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.496(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O4 1.251(5) .
C12 O3 1.288(4) .
C13 N3 1.512(5) .
C13 C14 1.515(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.534(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O6 1.243(4) .
C15 O5 1.266(5) .
Cl1 O21 1.286(3) .
Cl1 O21 1.286(3) 2_656
Cl1 O22 1.392(3) .
Cl1 O22 1.392(3) 2_656
Cl2 O34 1.379(3) .
Cl2 O32 1.388(3) .
Cl2 O31 1.395(3) .
Cl2 O33 1.444(3) .
N1 Zn2 2.099(3) .
N2 Zn2 2.093(3) .
N3 Zn2 2.087(3) .
O1 Zn2 2.080(2) .
O2 Zn1 2.049(3) .
O3 Zn2 2.059(3) .
O4 Zn4 2.074(3) .
O5 Zn2 2.068(3) .
O6 Zn3 2.063(2) .
O7 Zn1 2.110(3) .
O7 H7C 0.8503 .
O7 H7D 0.8495 .
O8 Zn4 2.082(4) .
O8 H8C 0.8500 .
O8 H8D 0.8506 .
O9 Zn4 2.030(4) .
O9 H9C 0.8501 .
O9 H9D 0.8499 .
O10 Zn4 2.074(3) .
O10 H10C 0.8500 .
O10 H10D 0.8500 .
O11 Zn3 2.076(4) .
O11 H11C 0.8500 .
O11 H11D 0.8499 .
O12 Zn3 2.062(2) .
O12 H12C 0.8499 .
O12 H12D 0.8500 .
O13 Zn3 2.106(4) .
O13 H13C 0.8500 .
O13 H13D 0.8497 .
O14 H14C 0.8501 .
O14 H14D 0.8500 .
O15 H15C 0.8500 .
O15 H15D 0.8500 .
O16 H16C 0.8501 .
O16 H16D 0.8501 .
O17 H17C 0.8499 .
O17 H17D 0.8500 .
Zn1 O2 2.049(3) 6
Zn1 O2 2.049(3) 5_757
Zn1 O2 2.049(3) 2_757
Zn1 O7 2.110(3) 5_757
Zn3 O12 2.062(2) 6
Zn3 O6 2.063(2) 6
Zn4 O10 2.074(3) 6
Zn4 O4 2.074(3) 6
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_4
N1 C1 C2 N2 45.6(5) .
N2 C3 C4 N3 46.6(4) .
N3 C5 C6 N1 45.8(5) .
N1 C7 C8 C9 -61.6(5) .
C7 C8 C9 O2 -161.6(4) .
C7 C8 C9 O1 18.6(6) .
N2 C10 C11 C12 -64.4(5) .
C10 C11 C12 O4 -152.2(4) .
C10 C11 C12 O3 28.8(6) .
N3 C13 C14 C15 -62.1(5) .
C13 C14 C15 O6 -165.8(3) .
C13 C14 C15 O5 17.0(5) .
C2 C1 N1 C6 70.0(4) .
C2 C1 N1 C7 -163.3(3) .
C2 C1 N1 Zn2 -44.9(4) .
C5 C6 N1 C1 -131.2(4) .
C5 C6 N1 C7 103.5(4) .
C5 C6 N1 Zn2 -18.4(4) .
C8 C7 N1 C1 -179.2(3) .
C8 C7 N1 C6 -53.1(4) .
C8 C7 N1 Zn2 66.7(4) .
C11 C10 N2 C2 -57.7(4) .
C11 C10 N2 C3 176.5(3) .
C11 C10 N2 Zn2 63.9(4) .
C1 C2 N2 C10 103.8(4) .
C1 C2 N2 C3 -131.7(3) .
C1 C2 N2 Zn2 -19.8(4) .
C4 C3 N2 C10 -164.4(3) .
C4 C3 N2 C2 68.3(4) .
C4 C3 N2 Zn2 -46.6(3) .
C6 C5 N3 C4 69.1(4) .
C6 C5 N3 C13 -163.9(3) .
C6 C5 N3 Zn2 -46.7(3) .
C3 C4 N3 C5 -133.1(3) .
C3 C4 N3 C13 101.9(4) .
C3 C4 N3 Zn2 -19.7(4) .
C14 C13 N3 C5 -180.0(3) .
C14 C13 N3 C4 -53.5(4) .
C14 C13 N3 Zn2 66.8(3) .
O2 C9 O1 Zn2 -170.7(3) .
C8 C9 O1 Zn2 9.1(5) .
O1 C9 O2 Zn1 10.7(6) .
C8 C9 O2 Zn1 -169.0(3) .
O4 C12 O3 Zn2 177.1(3) .
C11 C12 O3 Zn2 -3.9(6) .
O3 C12 O4 Zn4 10.4(6) .
C11 C12 O4 Zn4 -168.7(3) .
O6 C15 O5 Zn2 -163.9(3) .
C14 C15 O5 Zn2 13.0(5) .
O5 C15 O6 Zn3 -2.9(5) .
C14 C15 O6 Zn3 -179.9(2) .
C9 O2 Zn1 O2 -109.5(3) 6
C9 O2 Zn1 O2 70.5(3) 2_757
C9 O2 Zn1 O7 -15.7(3) 5_757
C9 O2 Zn1 O7 164.3(3) .
C12 O3 Zn2 O5 -90.3(3) .
C12 O3 Zn2 O1 -178.5(3) .
C12 O3 Zn2 N2 5.9(3) .
C12 O3 Zn2 N1 90.8(3) .
C15 O5 Zn2 O3 173.3(3) .
C15 O5 Zn2 O1 -99.9(3) .
C15 O5 Zn2 N3 -4.5(3) .
C15 O5 Zn2 N2 81.7(3) .
C9 O1 Zn2 O3 -97.7(3) .
C9 O1 Zn2 O5 176.3(3) .
C9 O1 Zn2 N3 84.9(3) .
C9 O1 Zn2 N1 -1.0(3) .
C5 N3 Zn2 O5 -149.4(2) .
C4 N3 Zn2 O5 91.5(3) .
C13 N3 Zn2 O5 -32.3(2) .
C5 N3 Zn2 O1 -61.3(2) .
C4 N3 Zn2 O1 179.6(3) .
C13 N3 Zn2 O1 55.8(2) .
C5 N3 Zn2 N2 114.4(3) .
C4 N3 Zn2 N2 -4.8(3) .
C13 N3 Zn2 N2 -128.6(2) .
C5 N3 Zn2 N1 29.4(2) .
C4 N3 Zn2 N1 -89.8(3) .
C13 N3 Zn2 N1 146.5(2) .
C10 N2 Zn2 O3 -33.0(3) .
C2 N2 Zn2 O3 92.6(2) .
C3 N2 Zn2 O3 -149.6(2) .
C10 N2 Zn2 O5 53.1(3) .
C2 N2 Zn2 O5 178.7(2) .
C3 N2 Zn2 O5 -63.5(2) .
C10 N2 Zn2 N3 144.2(3) .
C2 N2 Zn2 N3 -90.2(2) .
C3 N2 Zn2 N3 27.6(2) .
C10 N2 Zn2 N1 -129.6(3) .
C2 N2 Zn2 N1 -4.1(2) .
C3 N2 Zn2 N1 113.7(2) .
C1 N1 Zn2 O3 -65.5(2) .
C6 N1 Zn2 O3 176.2(3) .
C7 N1 Zn2 O3 52.9(3) .
C1 N1 Zn2 O1 -152.3(2) .
C6 N1 Zn2 O1 89.4(3) .
C7 N1 Zn2 O1 -33.9(3) .
C1 N1 Zn2 N3 112.3(2) .
C6 N1 Zn2 N3 -6.0(3) .
C7 N1 Zn2 N3 -129.3(3) .
C1 N1 Zn2 N2 26.0(2) .
C6 N1 Zn2 N2 -92.3(3) .
C7 N1 Zn2 N2 144.4(3) .
C15 O6 Zn3 O12 78.9(3) .
C15 O6 Zn3 O6 -103.8(3) 6
C15 O6 Zn3 O11 -9.7(3) .
C15 O6 Zn3 O13 167.4(3) .
C12 O4 Zn4 O9 157.9(3) .
C12 O4 Zn4 O10 66.8(3) 6
C12 O4 Zn4 O4 -115.4(3) 6
C12 O4 Zn4 O8 -21.5(3) .
