#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:26:11 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301853 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/23/7102328.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_7102328
loop_
_publ_author_name
'Li, Hong-Xi'
'Wu, Hua-Zhou'
'Zhang, Wen-Hua'
'Ren, Zhi-Gang'
'Zhang, Yong'
'Lang, Jian-Ping'
_publ_section_title
;
 Unique formation of two high-nuclearity metallamacrocycles from a
 mononuclear complex [Zn(dmpzdtc)2]
 (dmpzdtc=3,5-dimethylpyrazole-1-dithiocarboxylate) via CS2
 elimination.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5052
_journal_page_last               5054
_journal_paper_doi               10.1039/b710787k
_journal_year                    2007
_chemical_formula_moiety
'C120 H176 N48 O8 Zn16, 2(C3 H7 N O), 2(C3 H7 N O)'
_chemical_formula_sum            'C132 H204 N52 O12 Zn16'
_chemical_formula_weight         3757.71
_space_group_IT_number           104
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2n'
_symmetry_space_group_name_H-M   'P 4 n c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.083(4)
_cell_length_b                   27.083(4)
_cell_length_c                   14.675(3)
_cell_measurement_reflns_used    37253
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0088
_cell_volume                     10764(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9648
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.6619
_exptl_absorpt_correction_T_min  0.5331
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9648
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0885P)²+13.9310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                8684
_reflns_number_total             9648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710787k.txt
_cod_data_source_block           3
_cod_database_code               7102328
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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 1.07225(3) 0.68737(3) 0.67630(6) 0.0451(2) Uani 1 1 d .
Zn2 Zn 0.95656(3) 0.66969(3) 0.65077(6) 0.0434(2) Uani 1 1 d .
Zn3 Zn 0.85190(3) 0.72317(3) 0.62428(6) 0.0408(2) Uani 1 1 d .
Zn4 Zn 0.76060(3) 0.81929(3) 0.65153(6) 0.0411(2) Uani 1 1 d .
O1 O 1.01480(18) 0.70313(19) 0.6032(4) 0.0520(13) Uani 1 1 d .
H1 H 1.0150 0.7242 0.5514 0.062 Uiso 1 1 calc R
O2 O 0.91197(18) 0.72014(17) 0.6964(4) 0.0480(12) Uani 1 1 d .
H2 H 0.9187 0.7407 0.7474 0.058 Uiso 1 1 calc R
N1 N 1.1712(2) 0.6955(2) 0.5925(4) 0.0446(14) Uani 1 1 d .
N2 N 1.1307(2) 0.6656(2) 0.6059(4) 0.0483(14) Uani 1 1 d .
N3 N 1.1293(2) 0.7724(2) 0.7447(4) 0.0459(14) Uani 1 1 d .
N4 N 1.0879(2) 0.7427(2) 0.7586(4) 0.0421(13) Uani 1 1 d .
N5 N 1.0417(2) 0.6317(2) 0.7443(4) 0.0419(13) Uani 1 1 d .
N6 N 0.9917(2) 0.6233(2) 0.7322(4) 0.0450(14) Uani 1 1 d .
N7 N 0.90835(19) 0.6369(2) 0.5695(4) 0.0393(13) Uani 1 1 d .
N8 N 0.8638(2) 0.6607(2) 0.5542(4) 0.0435(13) Uani 1 1 d .
N9 N 0.7939(2) 0.7183(2) 0.7041(4) 0.0465(14) Uani 1 1 d .
N10 N 0.7588(2) 0.7547(2) 0.7142(4) 0.0449(14) Uani 1 1 d .
N11 N 0.8512(2) 0.7855(2) 0.5519(4) 0.0416(13) Uani 1 1 d .
N12 N 0.8152(2) 0.8205(2) 0.5609(4) 0.0419(13) Uani 1 1 d .
C1 C 1.2515(3) 0.6939(4) 0.5134(8) 0.082(3) Uani 1 1 d .
H1A H 1.2546 0.7270 0.5397 0.123 Uiso 1 1 calc R
H1B H 1.2528 0.6961 0.4468 0.123 Uiso 1 1 calc R
H1C H 1.2787 0.6731 0.5351 0.123 Uiso 1 1 calc R
C2 C 1.2037(3) 0.6718(3) 0.5415(6) 0.056(2) Uani 1 1 d .
C3 C 1.1834(3) 0.6250(3) 0.5201(6) 0.062(2) Uani 1 1 d .
H3 H 1.1982 0.5997 0.4844 0.074 Uiso 1 1 calc R
C4 C 1.1387(3) 0.6235(3) 0.5608(6) 0.0527(19) Uani 1 1 d .
C5 C 1.1006(4) 0.5818(4) 0.5602(7) 0.078(3) Uani 1 1 d .
H5A H 1.1045 0.5616 0.6152 0.118 Uiso 1 1 calc R
H5B H 1.1055 0.5611 0.5062 0.118 Uiso 1 1 calc R
H5C H 1.0673 0.5959 0.5590 0.118 Uiso 1 1 calc R
C6 C 1.1680(3) 0.8476(3) 0.8117(7) 0.067(2) Uani 1 1 d .
H6A H 1.1995 0.8327 0.8298 0.100 Uiso 1 1 calc R
H6B H 1.1589 0.8733 0.8556 0.100 Uiso 1 1 calc R
H6C H 1.1713 0.8622 0.7509 0.100 Uiso 1 1 calc R
C7 C 1.1281(3) 0.8080(3) 0.8098(5) 0.0457(17) Uani 1 1 d .
C8 C 1.0862(3) 0.8006(3) 0.8648(5) 0.055(2) Uani 1 1 d .
H8 H 1.0763 0.8200 0.9155 0.066 Uiso 1 1 calc R
C9 C 1.0629(3) 0.7601(3) 0.8311(5) 0.0497(18) Uani 1 1 d .
C10 C 1.0178(3) 0.7372(4) 0.8662(6) 0.067(2) Uani 1 1 d .
H10A H 1.0094 0.7084 0.8287 0.100 Uiso 1 1 calc R
H10B H 0.9907 0.7611 0.8641 0.100 Uiso 1 1 calc R
H10C H 1.0231 0.7266 0.9293 0.100 Uiso 1 1 calc R
C11 C 1.1142(3) 0.5954(3) 0.8217(6) 0.060(2) Uani 1 1 d .
H11A H 1.1335 0.5931 0.7654 0.090 Uiso 1 1 calc R
H11B H 1.1214 0.5668 0.8605 0.090 Uiso 1 1 calc R
H11C H 1.1230 0.6258 0.8541 0.090 Uiso 1 1 calc R
C12 C 1.0596(3) 0.5961(3) 0.7986(5) 0.0465(17) Uani 1 1 d .
C13 C 1.0218(3) 0.5650(3) 0.8234(5) 0.0436(16) Uani 1 1 d .
H13 H 1.0241 0.5372 0.8627 0.052 Uiso 1 1 calc R
C14 C 0.9797(3) 0.5818(3) 0.7800(5) 0.0438(16) Uani 1 1 d .
C15 C 0.9286(3) 0.5635(3) 0.7794(7) 0.056(2) Uani 1 1 d .
H15A H 0.9126 0.5721 0.8372 0.085 Uiso 1 1 calc R
H15B H 0.9287 0.5276 0.7719 0.085 Uiso 1 1 calc R
H15C H 0.9105 0.5787 0.7289 0.085 Uiso 1 1 calc R
C16 C 0.9505(3) 0.5580(3) 0.5309(7) 0.067(3) Uani 1 1 d .
H16A H 0.9788 0.5733 0.5003 0.101 Uiso 1 1 calc R
H16B H 0.9418 0.5272 0.4998 0.101 Uiso 1 1 calc R
H16C H 0.9591 0.5509 0.5944 0.101 Uiso 1 1 calc R
C17 C 0.9071(3) 0.5928(3) 0.5282(5) 0.0457(16) Uani 1 1 d .
C18 C 0.8613(3) 0.5873(3) 0.4839(7) 0.064(2) Uani 1 1 d .
H18 H 0.8508 0.5604 0.4473 0.077 Uiso 1 1 calc R
C19 C 0.8352(3) 0.6290(3) 0.5047(6) 0.054(2) Uani 1 1 d .
C20 C 0.7849(4) 0.6431(4) 0.4783(9) 0.089(4) Uani 1 1 d .
H20A H 0.7841 0.6784 0.4637 0.133 Uiso 1 1 calc R
H20B H 0.7622 0.6364 0.5288 0.133 Uiso 1 1 calc R
H20C H 0.7748 0.6240 0.4247 0.133 Uiso 1 1 calc R
C21 C 0.8151(4) 0.6390(4) 0.7742(9) 0.097(4) Uani 1 1 d .
H21A H 0.8475 0.6473 0.7486 0.145 Uiso 1 1 calc R
H21B H 0.8013 0.6106 0.7417 0.145 Uiso 1 1 calc R
H21C H 0.8187 0.6309 0.8389 0.145 Uiso 1 1 calc R
C22 C 0.7815(4) 0.6820(3) 0.7642(7) 0.070(3) Uani 1 1 d .
C23 C 0.7410(4) 0.6955(4) 0.8115(7) 0.079(3) Uani 1 1 d .
H23 H 0.7250 0.6771 0.8581 0.095 Uiso 1 1 calc R
C24 C 0.7272(3) 0.7416(3) 0.7787(6) 0.0543(19) Uani 1 1 d .
C25 C 0.6841(4) 0.7745(4) 0.8034(7) 0.079(3) Uani 1 1 d .
H25A H 0.6654 0.7826 0.7483 0.119 Uiso 1 1 calc R
H25B H 0.6964 0.8050 0.8314 0.119 Uiso 1 1 calc R
H25C H 0.6626 0.7573 0.8467 0.119 Uiso 1 1 calc R
C26 C 0.9288(3) 0.7732(4) 0.4649(7) 0.067(2) Uani 1 1 d .
H26A H 0.9581 0.7861 0.4961 0.100 Uiso 1 1 calc R
H26B H 0.9335 0.7757 0.3988 0.100 Uiso 1 1 calc R
H26C H 0.9239 0.7386 0.4818 0.100 Uiso 1 1 calc R
C27 C 0.8847(3) 0.8026(3) 0.4923(5) 0.0497(18) Uani 1 1 d .
C28 C 0.8702(3) 0.8486(3) 0.4633(5) 0.055(2) Uani 1 1 d .
H28 H 0.8870 0.8692 0.4209 0.066 Uiso 1 1 calc R
C29 C 0.8265(3) 0.8591(3) 0.5077(5) 0.0471(18) Uani 1 1 d .
C30 C 0.7932(4) 0.9043(3) 0.5020(6) 0.068(2) Uani 1 1 d .
H30A H 0.7651 0.8971 0.4620 0.102 Uiso 1 1 calc R
H30B H 0.8119 0.9322 0.4773 0.102 Uiso 1 1 calc R
H30C H 0.7810 0.9126 0.5630 0.102 Uiso 1 1 calc R
O3 O 0.8088(6) 1.0262(6) 0.6729(12) 0.103(3) Uiso 0.50 1 d PD
C31 C 0.9100(8) 0.9523(7) 0.6927(16) 0.103(3) Uiso 0.50 1 d PD
H31A H 0.9105 0.9598 0.7580 0.155 Uiso 0.50 1 calc PR
H31B H 0.9434 0.9553 0.6678 0.155 Uiso 0.50 1 calc PR
H31C H 0.8979 0.9186 0.6835 0.155 Uiso 0.50 1 calc PR
C32 C 0.8866(9) 0.9984(9) 0.5554(11) 0.103(3) Uiso 0.50 1 d PD
H32A H 0.8658 0.9778 0.5162 0.155 Uiso 0.50 1 calc PR
H32B H 0.9214 0.9929 0.5403 0.155 Uiso 0.50 1 calc PR
H32C H 0.8784 1.0333 0.5456 0.155 Uiso 0.50 1 calc PR
C33 C 0.8430(7) 1.0089(8) 0.6960(14) 0.103(3) Uiso 0.50 1 d PD
H33 H 0.8485 1.0103 0.7598 0.124 Uiso 0.50 1 calc PR
N13 N 0.8783(6) 0.9860(5) 0.6476(10) 0.103(3) Uiso 0.50 1 d PD
O4 O 1.0213(9) 0.7113(9) 0.3985(16) 0.150(5) Uiso 0.50 1 d PD
N14 N 1.0127(6) 0.7241(7) 0.2401(16) 0.150(5) Uiso 0.50 1 d PD
C35 C 0.9966(11) 0.6980(10) 0.1615(16) 0.150(5) Uiso 0.50 1 d PD
H35A H 1.0041 0.7175 0.1069 0.224 Uiso 0.50 1 calc PR
H35B H 0.9609 0.6925 0.1652 0.224 Uiso 0.50 1 calc PR
H35C H 1.0136 0.6662 0.1582 0.224 Uiso 0.50 1 calc PR
C34 C 1.0302(12) 0.7732(8) 0.229(2) 0.150(5) Uiso 0.50 1 d PD
H34A H 1.0241 0.7919 0.2851 0.224 Uiso 0.50 1 calc PR
H34B H 1.0128 0.7889 0.1783 0.224 Uiso 0.50 1 calc PR
H34C H 1.0657 0.7726 0.2164 0.224 Uiso 0.50 1 calc PR
C36 C 1.0075(12) 0.7046(10) 0.3223(16) 0.150(5) Uiso 0.50 1 d PD
H36 H 0.9863 0.6767 0.3198 0.180 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'
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
O1 Zn1 N4 110.2(2) . .
O1 Zn1 N2 114.7(2) . .
N4 Zn1 N2 112.0(2) . .
O1 Zn1 N5 96.3(2) . .
N4 Zn1 N5 111.0(2) . .
N2 Zn1 N5 111.7(2) . .
O2 Zn2 O1 107.4(2) . .
O2 Zn2 N6 122.5(2) . .
O1 Zn2 N6 97.0(2) . .
O2 Zn2 N7 96.5(2) . .
O1 Zn2 N7 121.8(2) . .
N6 Zn2 N7 113.4(2) . .
O2 Zn3 N9 110.0(2) . .
O2 Zn3 N11 109.5(2) . .
N9 Zn3 N11 111.5(2) . .
O2 Zn3 N8 96.3(2) . .
N9 Zn3 N8 112.2(2) . .
N11 Zn3 N8 116.3(3) . .
N3 Zn4 N10 107.8(3) 4_575 .
N3 Zn4 N1 110.7(2) 4_575 4_575
N10 Zn4 N1 107.2(2) . 4_575
N3 Zn4 N12 109.3(2) 4_575 .
N10 Zn4 N12 110.2(2) . .
N1 Zn4 N12 111.5(3) 4_575 .
Zn1 O1 Zn2 110.5(2) . .
Zn1 O1 H1 124.8 . .
Zn2 O1 H1 124.8 . .
Zn3 O2 Zn2 111.2(2) . .
Zn3 O2 H2 124.4 . .
Zn2 O2 H2 124.4 . .
C2 N1 N2 109.1(6) . .
C2 N1 Zn4 126.3(5) . 3_755
N2 N1 Zn4 124.4(5) . 3_755
C4 N2 N1 107.6(6) . .
C4 N2 Zn1 129.9(5) . .
N1 N2 Zn1 122.4(5) . .
C7 N3 N4 106.6(6) . .
C7 N3 Zn4 128.2(5) . 3_755
N4 N3 Zn4 125.1(5) . 3_755
C9 N4 N3 108.6(6) . .
C9 N4 Zn1 130.0(5) . .
N3 N4 Zn1 121.4(4) . .
C12 N5 N6 108.1(6) . .
C12 N5 Zn1 133.8(5) . .
N6 N5 Zn1 117.9(4) . .
C14 N6 N5 107.6(6) . .
C14 N6 Zn2 136.0(5) . .
N5 N6 Zn2 116.3(4) . .
C17 N7 N8 108.6(5) . .
C17 N7 Zn2 133.6(5) . .
N8 N7 Zn2 117.6(4) . .
C19 N8 N7 106.8(6) . .
C19 N8 Zn3 135.3(5) . .
N7 N8 Zn3 116.6(4) . .
C22 N9 N10 106.0(6) . .
C22 N9 Zn3 129.2(5) . .
N10 N9 Zn3 124.7(4) . .
C24 N10 N9 109.4(6) . .
C24 N10 Zn4 125.9(5) . .
N9 N10 Zn4 124.4(4) . .
C27 N11 N12 107.8(6) . .
C27 N11 Zn3 129.2(5) . .
N12 N11 Zn3 122.9(4) . .
C29 N12 N11 108.8(6) . .
C29 N12 Zn4 125.0(5) . .
N11 N12 Zn4 125.7(4) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 107.5(7) . .
N1 C2 C1 122.9(7) . .
C3 C2 C1 129.5(8) . .
C4 C3 C2 106.0(7) . .
C4 C3 H3 127.0 . .
C2 C3 H3 127.0 . .
N2 C4 C3 109.8(7) . .
N2 C4 C5 121.5(8) . .
C3 C4 C5 128.7(8) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 C8 108.8(7) . .
N3 C7 C6 119.7(7) . .
C8 C7 C6 131.6(7) . .
C9 C8 C7 106.4(7) . .
C9 C8 H8 126.8 . .
C7 C8 H8 126.8 . .
N4 C9 C8 109.6(7) . .
N4 C9 C10 123.3(7) . .
C8 C9 C10 127.1(8) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N5 C12 C13 109.2(6) . .
N5 C12 C11 119.7(7) . .
C13 C12 C11 131.2(7) . .
C12 C13 C14 106.8(6) . .
C12 C13 H13 126.6 . .
C14 C13 H13 126.6 . .
N6 C14 C13 108.2(6) . .
N6 C14 C15 120.0(7) . .
C13 C14 C15 131.8(7) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N7 C17 C18 108.9(7) . .
N7 C17 C16 121.7(7) . .
C18 C17 C16 129.3(7) . .
C19 C18 C17 105.5(7) . .
C19 C18 H18 127.3 . .
C17 C18 H18 127.3 . .
C18 C19 N8 110.1(7) . .
C18 C19 C20 129.6(8) . .
N8 C19 C20 120.2(8) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 N9 109.7(7) . .
C23 C22 C21 131.4(8) . .
N9 C22 C21 118.5(8) . .
C22 C23 C24 106.5(8) . .
C22 C23 H23 126.8 . .
C24 C23 H23 126.7 . .
N10 C24 C23 108.4(7) . .
N10 C24 C25 120.8(7) . .
C23 C24 C25 130.8(8) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N11 C27 C28 108.8(7) . .
N11 C27 C26 122.2(7) . .
C28 C27 C26 129.0(8) . .
C27 C28 C29 106.6(7) . .
C27 C28 H28 126.7 . .
C29 C28 H28 126.7 . .
N12 C29 C28 108.1(7) . .
N12 C29 C30 121.6(7) . .
C28 C29 C30 130.3(7) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N13 C31 H31A 109.5 . .
N13 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N13 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N13 C32 H32A 109.5 . .
N13 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N13 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O3 C33 N13 129.7(19) . .
O3 C33 H33 115.2 . .
N13 C33 H33 115.1 . .
C33 N13 C32 120.6(10) . .
C33 N13 C31 118.8(10) . .
C32 N13 C31 120.4(17) . .
C36 N14 C34 120.8(12) . .
C36 N14 C35 120.6(12) . .
C34 N14 C35 118(2) . .
N14 C35 H35A 109.5 . .
N14 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N14 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N14 C34 H34A 109.4 . .
N14 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N14 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O4 C36 N14 140(3) . .
O4 C36 H36 110.2 . .
N14 C36 H36 110.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.938(5) .
Zn1 N4 1.971(6) .
Zn1 N2 1.980(6) .
Zn1 N5 1.988(6) .
Zn2 O2 1.943(5) .
Zn2 O1 1.948(5) .
Zn2 N6 1.978(6) .
Zn2 N7 1.978(6) .
Zn3 O2 1.943(5) .
Zn3 N9 1.963(6) .
Zn3 N11 1.995(6) .
Zn3 N8 2.006(6) .
Zn4 N3 1.977(6) 4_575
Zn4 N10 1.977(6) .
Zn4 N1 1.982(6) 4_575
Zn4 N12 1.988(6) .
O1 H1 0.9500 .
O2 H2 0.9500 .
N1 C2 1.322(10) .
N1 N2 1.376(8) .
N1 Zn4 1.982(6) 3_755
N2 C4 1.337(10) .
N3 C7 1.359(9) .
N3 N4 1.394(8) .
N3 Zn4 1.977(6) 3_755
N4 C9 1.347(10) .
N5 C12 1.341(9) .
N5 N6 1.383(8) .
N6 C14 1.363(9) .
N7 C17 1.341(9) .
N7 N8 1.386(8) .
N8 C19 1.366(10) .
N9 C22 1.364(10) .
N9 N10 1.378(8) .
N10 C24 1.323(10) .
N11 C27 1.343(10) .
N11 N12 1.366(8) .
N12 C29 1.339(10) .
C1 C2 1.486(12) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.418(11) .
C3 C4 1.350(12) .
C3 H3 0.9500 .
C4 C5 1.529(11) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.523(11) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.405(11) .
C8 C9 1.357(12) .
C8 H8 0.9500 .
C9 C10 1.464(11) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.518(10) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.376(10) .
C13 C14 1.382(10) .
C13 H13 0.9500 .
C14 C15 1.470(10) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.506(10) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.409(11) .
C18 C19 1.367(12) .
C18 H18 0.9500 .
C19 C20 1.465(12) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.483(12) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.348(13) .
C23 C24 1.390(12) .
C23 H23 0.9500 .
C24 C25 1.513(12) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.492(12) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.373(11) .
C28 C29 1.381(11) .
C28 H28 0.9500 .
C29 C30 1.523(12) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O3 C33 1.091(15) .
C31 N13 1.415(10) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 N13 1.413(10) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 N13 1.344(15) .
C33 H33 0.9500 .
O4 C36 1.193(17) .
N14 C36 1.323(16) .
N14 C34 1.421(10) .
N14 C35 1.421(10) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C36 H36 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139180152
