#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314969.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_4314969
loop_
_publ_author_name
'Shigehisa Akine'
'Satoko Kagiyama'
'Tatsuya Nabeshima'
_publ_contact_author_address
;
Tsukuba, Ibaraki 305-8571, Japan
;
_publ_contact_author_email       akine@chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-29-853-4527
_publ_contact_author_name        'Shigehisa Akine'
_publ_contact_author_phone       +81-29-853-4527
_publ_section_title
;
 Modulation of Multimetal Complexation Behavior of Tetraoxime Ligand by
 Covalent Transformation of Olefinic Functionalities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2141
_journal_page_last               2152
_journal_paper_doi               10.1021/ic9019926
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         C35.50H37ClN4O15Zn3
_chemical_formula_sum            'C35.5 H37 Cl N4 O15 Zn3'
_chemical_formula_weight         991.25
_chemical_name_common            '[LZn3(OAc)2(MeOH)]_0.5CH2Cl2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 102.788(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.523(2)
_cell_length_b                   23.149(5)
_cell_length_c                   16.859(5)
_cell_measurement_reflns_used    32613
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.04
_cell_volume                     4004.9(17)
_computing_cell_refinement       'Rapid AUTO (Rigaku Corp.)'
_computing_data_collection       'Rapid AUTO (Rigaku Corp.)'
_computing_data_reduction        'Rapid AUTO (Rigaku Corp.)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS Rapid'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32613
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  0.6449
_exptl_absorpt_correction_T_min  0.5961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rapid AUTO (Rigaku Corp.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.390
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         7442
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1107P)²+25.7053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                6393
_reflns_number_total             7442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9019926_si_001_05.cif
_cod_data_source_block           cis-LZn3
_cod_original_cell_volume        4004.8(17)
_cod_original_formula_sum        'C35.50 H37 Cl N4 O15 Zn3'
_cod_database_code               4314969
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58423(8) 0.45271(3) 0.79663(4) 0.0366(2) Uani 1 1 d . . .
Zn2 Zn 0.50018(7) 0.67659(3) 0.55684(4) 0.0298(2) Uani 1 1 d . . .
Zn3 Zn 0.55711(8) 0.59807(3) 0.73583(4) 0.0346(2) Uani 1 1 d . . .
C1 C 0.3444(7) 0.3558(3) 0.8080(4) 0.0425(16) Uani 1 1 d . . .
C2 C 0.3196(7) 0.4011(3) 0.7506(4) 0.0421(16) Uani 1 1 d . . .
C3 C 0.1926(8) 0.4038(4) 0.7011(5) 0.060(2) Uani 1 1 d . A .
C4 C 0.0980(8) 0.3640(5) 0.7076(7) 0.073(3) Uani 1 1 d . . .
H1 H 0.0143 0.3667 0.6723 0.088 Uiso 1 1 calc R . .
C5 C 0.1231(9) 0.3200(5) 0.7651(6) 0.072(3) Uani 1 1 d . . .
H2 H 0.0569 0.2932 0.7701 0.087 Uiso 1 1 calc R . .
C6 C 0.2434(9) 0.3159(4) 0.8138(5) 0.056(2) Uani 1 1 d . . .
H3 H 0.2612 0.2858 0.8529 0.067 Uiso 1 1 calc R . .
O1 O 0.4047(5) 0.4397(2) 0.7401(3) 0.0424(11) Uani 1 1 d . . .
O2 O 0.1724(6) 0.4450(3) 0.6412(4) 0.0735(17) Uani 1 1 d DU . .
C7 C 0.4673(8) 0.3464(3) 0.8631(4) 0.0438(16) Uani 1 1 d . . .
H4 H 0.4732 0.3146 0.8993 0.053 Uiso 1 1 calc R . .
N1 N 0.5699(6) 0.3772(2) 0.8680(3) 0.0431(14) Uani 1 1 d . . .
O3 O 0.6724(6) 0.3568(2) 0.9309(3) 0.0528(13) Uani 1 1 d . . .
C8 C 0.7888(8) 0.3866(3) 0.9301(5) 0.054(2) Uani 1 1 d . . .
H5 H 0.8461 0.3854 0.9852 0.065 Uiso 1 1 calc R . .
H6 H 0.7683 0.4276 0.9161 0.065 Uiso 1 1 calc R . .
C9 C 0.8617(8) 0.3610(3) 0.8693(5) 0.0509(18) Uani 1 1 d . . .
H7 H 0.9373 0.3861 0.8673 0.061 Uiso 1 1 calc R . .
H8 H 0.8959 0.3226 0.8890 0.061 Uiso 1 1 calc R . .
O4 O 0.7831(5) 0.35504(19) 0.7883(3) 0.0409(11) Uani 1 1 d . . .
N2 N 0.7360(5) 0.4094(2) 0.7545(3) 0.0349(12) Uani 1 1 d . . .
C10 C 0.7418(6) 0.4103(3) 0.6797(4) 0.0312(13) Uani 1 1 d . . .
H9 H 0.7778 0.3775 0.6589 0.037 Uiso 1 1 calc R . .
C11 C 0.6974(5) 0.4576(2) 0.6244(4) 0.0285(12) Uani 1 1 d . . .
C12 C 0.6428(5) 0.5080(2) 0.6471(3) 0.0263(11) Uani 1 1 d . . .
C13 C 0.6049(5) 0.5531(2) 0.5881(3) 0.0258(11) Uani 1 1 d . . .
C14 C 0.6272(5) 0.5461(2) 0.5100(4) 0.0267(12) Uani 1 1 d . . .
C15 C 0.6797(5) 0.4936(3) 0.4882(4) 0.0317(13) Uani 1 1 d . . .
H10 H 0.6905 0.4884 0.4342 0.038 Uiso 1 1 calc R . .
C16 C 0.7147(6) 0.4505(3) 0.5433(4) 0.0314(13) Uani 1 1 d . . .
H11 H 0.7507 0.4157 0.5280 0.038 Uiso 1 1 calc R . .
O5 O 0.6235(4) 0.51734(17) 0.7214(2) 0.0306(9) Uani 1 1 d . . .
O6 O 0.5502(4) 0.59917(17) 0.6133(2) 0.0303(9) Uani 1 1 d . . .
C17 C 0.5955(5) 0.5892(3) 0.4470(4) 0.0298(12) Uani 1 1 d . . .
H12 H 0.6031 0.5788 0.3937 0.036 Uiso 1 1 calc R . .
N3 N 0.5573(5) 0.6410(2) 0.4582(3) 0.0301(10) Uani 1 1 d . . .
O7 O 0.5263(4) 0.67192(19) 0.3827(2) 0.0328(9) Uani 1 1 d . . .
C18 C 0.6256(6) 0.7138(3) 0.3802(4) 0.0361(14) Uani 1 1 d . . .
H13 H 0.6028 0.7345 0.3276 0.043 Uiso 1 1 calc R . .
H14 H 0.7088 0.6933 0.3824 0.043 Uiso 1 1 calc R . .
C19 C 0.6456(6) 0.7577(3) 0.4485(4) 0.0378(14) Uani 1 1 d . . .
H15 H 0.6774 0.7376 0.5010 0.045 Uiso 1 1 calc R . .
H16 H 0.7136 0.7855 0.4412 0.045 Uiso 1 1 calc R . .
O8 O 0.5303(4) 0.78843(19) 0.4516(3) 0.0379(10) Uani 1 1 d . . .
N4 N 0.4436(5) 0.7530(2) 0.4832(3) 0.0312(11) Uani 1 1 d . . .
C20 C 0.3276(6) 0.7693(2) 0.4561(4) 0.0296(12) Uani 1 1 d . . .
H17 H 0.3145 0.8016 0.4204 0.035 Uiso 1 1 calc R . .
C21 C 0.2129(6) 0.7428(3) 0.4748(4) 0.0319(13) Uani 1 1 d . . .
C22 C 0.2154(6) 0.6983(3) 0.5319(4) 0.0346(13) Uani 1 1 d . . .
C23 C 0.0916(7) 0.6771(3) 0.5422(5) 0.0475(17) Uani 1 1 d . A .
C24 C -0.0228(7) 0.6990(4) 0.4971(6) 0.064(2) Uani 1 1 d . . .
H18 H -0.1033 0.6841 0.5049 0.077 Uiso 1 1 calc R . .
C25 C -0.0231(7) 0.7419(4) 0.4409(6) 0.067(3) Uani 1 1 d . . .
H19 H -0.1033 0.7562 0.4097 0.081 Uiso 1 1 calc R . .
C26 C 0.0931(6) 0.7642(3) 0.4300(5) 0.0461(17) Uani 1 1 d . . .
H20 H 0.0925 0.7944 0.3917 0.055 Uiso 1 1 calc R . .
O9 O 0.3216(4) 0.6767(2) 0.5755(3) 0.0396(10) Uani 1 1 d DU . .
O10 O 0.0974(5) 0.6348(2) 0.5991(4) 0.0603(14) Uani 1 1 d DU . .
C27 C -0.0267(9) 0.6069(7) 0.5973(8) 0.069(3) Uani 0.642(11) 1 d PDU A 1
H21 H -0.0524 0.5837 0.5470 0.082 Uiso 0.642(11) 1 calc PR A 1
H22 H -0.0944 0.6366 0.5968 0.082 Uiso 0.642(11) 1 calc PR A 1
C28 C -0.0180(12) 0.5685(5) 0.6700(8) 0.062(3) Uani 0.642(11) 1 d PDU A 1
H23 H -0.0543 0.5843 0.7120 0.074 Uiso 0.642(11) 1 calc PR A 1
C29 C 0.0312(13) 0.5171(5) 0.6848(8) 0.068(3) Uani 0.642(11) 1 d PDU A 1
H24 H 0.0570 0.5051 0.7400 0.081 Uiso 0.642(11) 1 calc PR A 1
C30 C 0.0496(9) 0.4755(6) 0.6200(8) 0.071(3) Uani 0.642(11) 1 d PDU A 1
H25 H -0.0225 0.4471 0.6105 0.085 Uiso 0.642(11) 1 calc PR A 1
H26 H 0.0452 0.4970 0.5687 0.085 Uiso 0.642(11) 1 calc PR A 1
C31 C -0.008(2) 0.6055(11) 0.6252(16) 0.066(4) Uani 0.358(11) 1 d PDU A 2
H27 H -0.0868 0.6299 0.6203 0.079 Uiso 0.358(11) 1 calc PR A 2
H28 H 0.0181 0.5892 0.6807 0.079 Uiso 0.358(11) 1 calc PR A 2
C32 C -0.022(2) 0.5607(9) 0.5597(16) 0.075(4) Uani 0.358(11) 1 d PDU A 2
H29 H -0.0737 0.5663 0.5065 0.090 Uiso 0.358(11) 1 calc PR A 2
C33 C 0.044(2) 0.5136(11) 0.5817(16) 0.086(5) Uani 0.358(11) 1 d PDU A 2
H30 H 0.0278 0.4821 0.5447 0.103 Uiso 0.358(11) 1 calc PR A 2
C34 C 0.142(3) 0.5040(6) 0.6598(15) 0.089(5) Uani 0.358(11) 1 d PDU A 2
H31 H 0.2185 0.5300 0.6658 0.107 Uiso 0.358(11) 1 calc PR A 2
H32 H 0.1040 0.5067 0.7082 0.107 Uiso 0.358(11) 1 calc PR A 2
O11 O 0.6145(8) 0.5017(2) 0.8947(3) 0.075(2) Uani 1 1 d . . .
O12 O 0.5674(6) 0.5918(2) 0.8547(3) 0.0554(14) Uani 1 1 d . . .
C35 C 0.5912(9) 0.5539(3) 0.9071(5) 0.053(2) Uani 1 1 d . . .
C36 C 0.6011(13) 0.5719(5) 0.9936(6) 0.086(3) Uani 1 1 d U . .
H33 H 0.5228 0.5936 0.9977 0.129 Uiso 1 1 calc R . .
H34 H 0.6781 0.5964 1.0114 0.129 Uiso 1 1 calc R . .
H35 H 0.6087 0.5376 1.0283 0.129 Uiso 1 1 calc R . .
O13 O 0.6413(5) 0.71538(19) 0.6369(3) 0.0430(11) Uani 1 1 d . . .
O14 O 0.6810(6) 0.6649(2) 0.7528(3) 0.0535(14) Uani 1 1 d . . .
C37 C 0.7113(7) 0.7008(3) 0.7047(4) 0.0425(16) Uani 1 1 d . . .
C38 C 0.8409(8) 0.7303(3) 0.7308(5) 0.054(2) Uani 1 1 d . . .
H36 H 0.8533 0.7572 0.6883 0.081 Uiso 1 1 calc R . .
H37 H 0.9106 0.7013 0.7399 0.081 Uiso 1 1 calc R . .
H38 H 0.8436 0.7516 0.7814 0.081 Uiso 1 1 calc R . .
O15 O 0.3679(5) 0.6234(2) 0.7162(3) 0.0465(12) Uani 1 1 d D . .
H39 H 0.344(8) 0.641(4) 0.670(3) 0.070 Uiso 1 1 d D . .
C39 C 0.3062(9) 0.6501(5) 0.7731(5) 0.068(3) Uani 1 1 d . . .
H40 H 0.3519 0.6395 0.8283 0.102 Uiso 1 1 calc R . .
H41 H 0.2154 0.6371 0.7636 0.102 Uiso 1 1 calc R . .
H42 H 0.3085 0.6922 0.7667 0.102 Uiso 1 1 calc R . .
Cl1 Cl 0.9378(7) 0.5945(3) 0.8779(5) 0.107(2) Uani 0.50 1 d PD B 1
Cl2 Cl 1.0881(10) 0.4908(4) 0.9006(6) 0.149(4) Uani 0.50 1 d PD B 1
C40 C 0.947(2) 0.5231(6) 0.8779(14) 0.109(10) Uani 0.50 1 d PD B 1
H43 H 0.8954 0.5087 0.9162 0.130 Uiso 0.50 1 calc PR B 1
H44 H 0.9026 0.5098 0.8230 0.130 Uiso 0.50 1 calc PR B 1
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Zn1 O11 117.4(3) . . ?
O1 Zn1 O5 96.69(18) . . ?
O11 Zn1 O5 94.7(2) . . ?
O1 Zn1 N2 118.8(2) . . ?
O11 Zn1 N2 123.7(3) . . ?
O5 Zn1 N2 82.52(18) . . ?
O1 Zn1 N1 88.1(2) . . ?
O11 Zn1 N1 90.9(2) . . ?
O5 Zn1 N1 169.9(2) . . ?
N2 Zn1 N1 87.4(2) . . ?
O9 Zn2 O13 119.1(2) . . ?
O9 Zn2 O6 94.73(18) . . ?
O13 Zn2 O6 90.18(17) . . ?
O9 Zn2 N3 126.0(2) . . ?
O13 Zn2 N3 114.9(2) . . ?
O6 Zn2 N3 86.25(18) . . ?
O9 Zn2 N4 86.57(19) . . ?
O13 Zn2 N4 95.16(18) . . ?
O6 Zn2 N4 173.06(17) . . ?
N3 Zn2 N4 87.5(2) . . ?
O12 Zn3 O14 91.4(2) . . ?
O12 Zn3 O5 96.30(18) . . ?
O14 Zn3 O5 119.9(2) . . ?
O12 Zn3 O15 91.0(2) . . ?
O14 Zn3 O15 112.6(2) . . ?
O5 Zn3 O15 126.7(2) . . ?
O12 Zn3 O6 176.34(19) . . ?
O14 Zn3 O6 90.66(19) . . ?
O5 Zn3 O6 80.05(16) . . ?
O15 Zn3 O6 90.99(18) . . ?
C2 C1 C6 120.0(7) . . ?
C2 C1 C7 124.1(7) . . ?
C6 C1 C7 115.9(7) . . ?
O1 C2 C1 125.0(7) . . ?
O1 C2 C3 118.5(7) . . ?
C1 C2 C3 116.4(7) . . ?
O2 C3 C4 121.8(8) . . ?
O2 C3 C2 116.0(7) . . ?
C4 C3 C2 122.0(8) . . ?
C3 C4 C5 121.0(9) . . ?
C3 C4 H1 119.5 . . ?
C5 C4 H1 119.5 . . ?
C6 C5 C4 118.8(9) . . ?
C6 C5 H2 120.6 . . ?
C4 C5 H2 120.6 . . ?
C5 C6 C1 121.7(8) . . ?
C5 C6 H3 119.2 . . ?
C1 C6 H3 119.2 . . ?
C2 O1 Zn1 131.5(4) . . ?
C3 O2 C30 120.4(8) . . ?
C3 O2 C34 120.1(13) . . ?
C30 O2 C34 50.8(12) . . ?
N1 C7 C1 125.8(7) . . ?
N1 C7 H4 117.1 . . ?
C1 C7 H4 117.1 . . ?
C7 N1 O3 110.8(6) . . ?
C7 N1 Zn1 125.4(5) . . ?
O3 N1 Zn1 123.7(5) . . ?
C8 O3 N1 110.5(5) . . ?
O3 C8 C9 112.5(6) . . ?
O3 C8 H5 109.1 . . ?
C9 C8 H5 109.1 . . ?
O3 C8 H6 109.1 . . ?
C9 C8 H6 109.1 . . ?
H5 C8 H6 107.8 . . ?
O4 C9 C8 113.9(6) . . ?
O4 C9 H7 108.8 . . ?
C8 C9 H7 108.8 . . ?
O4 C9 H8 108.8 . . ?
C8 C9 H8 108.8 . . ?
H7 C9 H8 107.7 . . ?
N2 O4 C9 111.8(5) . . ?
C10 N2 O4 108.7(5) . . ?
C10 N2 Zn1 121.6(4) . . ?
O4 N2 Zn1 120.1(4) . . ?
N2 C10 C11 124.7(6) . . ?
N2 C10 H9 117.6 . . ?
C11 C10 H9 117.6 . . ?
C12 C11 C16 120.6(6) . . ?
C12 C11 C10 123.4(6) . . ?
C16 C11 C10 116.0(5) . . ?
O5 C12 C11 123.7(5) . . ?
O5 C12 C13 117.2(5) . . ?
C11 C12 C13 119.1(5) . . ?
O6 C13 C14 124.9(5) . . ?
O6 C13 C12 115.8(5) . . ?
C14 C13 C12 119.3(5) . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 C17 123.7(5) . . ?
C15 C14 C17 116.3(5) . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H10 119.5 . . ?
C14 C15 H10 119.5 . . ?
C15 C16 C11 119.9(5) . . ?
C15 C16 H11 120.1 . . ?
C11 C16 H11 120.1 . . ?
C12 O5 Zn3 113.0(3) . . ?
C12 O5 Zn1 123.6(3) . . ?
Zn3 O5 Zn1 118.3(2) . . ?
C13 O6 Zn2 129.9(4) . . ?
C13 O6 Zn3 113.1(4) . . ?
Zn2 O6 Zn3 115.37(19) . . ?
N3 C17 C14 124.3(6) . . ?
N3 C17 H12 117.8 . . ?
C14 C17 H12 117.8 . . ?
C17 N3 O7 110.6(5) . . ?
C17 N3 Zn2 130.1(4) . . ?
O7 N3 Zn2 117.8(3) . . ?
C18 O7 N3 109.8(4) . . ?
O7 C18 C19 114.3(5) . . ?
O7 C18 H13 108.7 . . ?
C19 C18 H13 108.7 . . ?
O7 C18 H14 108.7 . . ?
C19 C18 H14 108.7 . . ?
H13 C18 H14 107.6 . . ?
O8 C19 C18 112.8(5) . . ?
O8 C19 H15 109.0 . . ?
C18 C19 H15 109.0 . . ?
O8 C19 H16 109.0 . . ?
C18 C19 H16 109.0 . . ?
H15 C19 H16 107.8 . . ?
N4 O8 C19 110.6(4) . . ?
C20 N4 O8 110.0(5) . . ?
C20 N4 Zn2 124.9(4) . . ?
O8 N4 Zn2 124.8(3) . . ?
N4 C20 C21 125.4(6) . . ?
N4 C20 H17 117.3 . . ?
C21 C20 H17 117.3 . . ?
C22 C21 C26 120.2(6) . . ?
C22 C21 C20 124.6(5) . . ?
C26 C21 C20 115.2(6) . . ?
O9 C22 C21 123.8(6) . . ?
O9 C22 C23 119.4(6) . . ?
C21 C22 C23 116.9(6) . . ?
O10 C23 C24 123.6(7) . . ?
O10 C23 C22 115.4(6) . . ?
C24 C23 C22 121.0(7) . . ?
C23 C24 C25 121.2(7) . . ?
C23 C24 H18 119.4 . . ?
C25 C24 H18 119.4 . . ?
C24 C25 C26 119.8(7) . . ?
C24 C25 H19 120.1 . . ?
C26 C25 H19 120.1 . . ?
C25 C26 C21 120.9(7) . . ?
C25 C26 H20 119.5 . . ?
C21 C26 H20 119.5 . . ?
C22 O9 Zn2 129.9(4) . . ?
C23 O10 C31 129.1(15) . . ?
C23 O10 C27 113.9(7) . . ?
O10 C27 C28 110.8(8) . . ?
O10 C27 H21 109.5 . . ?
C28 C27 H21 109.5 . . ?
O10 C27 H22 109.5 . . ?
C28 C27 H22 109.5 . . ?
H21 C27 H22 108.1 . . ?
C29 C28 C27 130.6(14) . . ?
C29 C28 H23 114.7 . . ?
C27 C28 H23 114.7 . . ?
C28 C29 C30 123.8(12) . . ?
C28 C29 H24 118.1 . . ?
C30 C29 H24 118.1 . . ?
O2 C30 C29 112.7(8) . . ?
O2 C30 H25 109.1 . . ?
C29 C30 H25 109.1 . . ?
O2 C30 H26 109.1 . . ?
C29 C30 H26 109.1 . . ?
H25 C30 H26 107.8 . . ?
O10 C31 C32 93.1(14) . . ?
O10 C31 H27 113.1 . . ?
C32 C31 H27 113.1 . . ?
O10 C31 H28 113.1 . . ?
C32 C31 H28 113.1 . . ?
H27 C31 H28 110.5 . . ?
C33 C32 C31 114(3) . . ?
C33 C32 H29 122.8 . . ?
C31 C32 H29 122.8 . . ?
C32 C33 C34 126(3) . . ?
C32 C33 H30 116.8 . . ?
C34 C33 H30 116.8 . . ?
O2 C34 C33 95.2(12) . . ?
O2 C34 H31 112.7 . . ?
C33 C34 H31 112.7 . . ?
O2 C34 H32 112.7 . . ?
C33 C34 H32 112.7 . . ?
H31 C34 H32 110.2 . . ?
C35 O11 Zn1 133.5(5) . . ?
C35 O12 Zn3 137.1(5) . . ?
O12 C35 O11 125.5(7) . . ?
O12 C35 C36 117.4(7) . . ?
O11 C35 C36 117.0(8) . . ?
C35 C36 H33 109.5 . . ?
C35 C36 H34 109.5 . . ?
H33 C36 H34 109.5 . . ?
C35 C36 H35 109.5 . . ?
H33 C36 H35 109.5 . . ?
H34 C36 H35 109.5 . . ?
C37 O13 Zn2 133.9(4) . . ?
C37 O14 Zn3 132.2(4) . . ?
O14 C37 O13 125.8(7) . . ?
O14 C37 C38 117.2(6) . . ?
O13 C37 C38 117.0(6) . . ?
C37 C38 H36 109.5 . . ?
C37 C38 H37 109.5 . . ?
H36 C38 H37 109.5 . . ?
C37 C38 H38 109.5 . . ?
H36 C38 H38 109.5 . . ?
H37 C38 H38 109.5 . . ?
C39 O15 Zn3 126.6(5) . . ?
C39 O15 H39 108(6) . . ?
Zn3 O15 H39 111(6) . . ?
O15 C39 H40 109.5 . . ?
O15 C39 H41 109.5 . . ?
H40 C39 H41 109.5 . . ?
O15 C39 H42 109.5 . . ?
H40 C39 H42 109.5 . . ?
H41 C39 H42 109.5 . . ?
Cl2 C40 Cl1 120.6(13) . . ?
Cl2 C40 H43 107.2 . . ?
Cl1 C40 H43 107.2 . . ?
Cl2 C40 H44 107.2 . . ?
Cl1 C40 H44 107.2 . . ?
H43 C40 H44 106.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.942(5) . ?
Zn1 O11 1.972(5) . ?
Zn1 O5 2.061(4) . ?
Zn1 N2 2.136(5) . ?
Zn1 N1 2.146(6) . ?
Zn2 O9 1.973(5) . ?
Zn2 O13 1.987(4) . ?
Zn2 O6 2.043(4) . ?
Zn2 N3 2.061(5) . ?
Zn2 N4 2.167(5) . ?
Zn3 O12 1.988(5) . ?
Zn3 O14 2.002(5) . ?
Zn3 O5 2.028(4) . ?
Zn3 O15 2.032(5) . ?
Zn3 O6 2.050(4) . ?
C1 C2 1.411(10) . ?
C1 C6 1.427(11) . ?
C1 C7 1.432(11) . ?
C2 O1 1.304(9) . ?
C2 C3 1.411(11) . ?
C3 O2 1.372(10) . ?
C3 C4 1.378(13) . ?
C4 C5 1.391(14) . ?
C4 H1 0.9500 . ?
C5 C6 1.350(13) . ?
C5 H2 0.9500 . ?
C6 H3 0.9500 . ?
O2 C30 1.447(2) . ?
O2 C34 1.450(2) . ?
C7 N1 1.281(10) . ?
C7 H4 0.9500 . ?
N1 O3 1.416(8) . ?
O3 C8 1.409(10) . ?
C8 C9 1.529(12) . ?
C8 H5 0.9900 . ?
C8 H6 0.9900 . ?
C9 O4 1.438(8) . ?
C9 H7 0.9900 . ?
C9 H8 0.9900 . ?
O4 N2 1.425(6) . ?
N2 C10 1.275(8) . ?
C10 C11 1.448(8) . ?
C10 H9 0.9500 . ?
C11 C12 1.390(8) . ?
C11 C16 1.427(9) . ?
C12 O5 1.330(7) . ?
C12 C13 1.437(8) . ?
C13 O6 1.326(7) . ?
C13 C14 1.397(8) . ?
C14 C15 1.418(8) . ?
C14 C17 1.440(8) . ?
C15 C16 1.357(9) . ?
C15 H10 0.9500 . ?
C16 H11 0.9500 . ?
C17 N3 1.293(8) . ?
C17 H12 0.9500 . ?
N3 O7 1.433(6) . ?
O7 C18 1.432(8) . ?
C18 C19 1.515(9) . ?
C18 H13 0.9900 . ?
C18 H14 0.9900 . ?
C19 O8 1.418(8) . ?
C19 H15 0.9900 . ?
C19 H16 0.9900 . ?
O8 N4 1.416(7) . ?
N4 C20 1.262(8) . ?
C20 C21 1.450(8) . ?
C20 H17 0.9500 . ?
C21 C22 1.407(9) . ?
C21 C26 1.407(9) . ?
C22 O9 1.294(8) . ?
C22 C23 1.439(10) . ?
C23 O10 1.364(9) . ?
C23 C24 1.370(11) . ?
C24 C25 1.373(12) . ?
C24 H18 0.9500 . ?
C25 C26 1.376(10) . ?
C25 H19 0.9500 . ?
C26 H20 0.9500 . ?
O10 C31 1.449(2) . ?
O10 C27 1.451(2) . ?
C27 C28 1.500(2) . ?
C27 H21 0.9900 . ?
C27 H22 0.9900 . ?
C28 C29 1.300(2) . ?
C28 H23 0.9500 . ?
C29 C30 1.499(2) . ?
C29 H24 0.9500 . ?
C30 H25 0.9900 . ?
C30 H26 0.9900 . ?
C31 C32 1.500(2) . ?
C31 H27 0.9900 . ?
C31 H28 0.9900 . ?
C32 C33 1.300(2) . ?
C32 H29 0.9500 . ?
C33 C34 1.501(2) . ?
C33 H30 0.9500 . ?
C34 H31 0.9900 . ?
C34 H32 0.9900 . ?
O11 C35 1.260(9) . ?
O12 C35 1.231(9) . ?
C35 C36 1.499(12) . ?
C36 H33 0.9800 . ?
C36 H34 0.9800 . ?
C36 H35 0.9800 . ?
O13 C37 1.260(8) . ?
O14 C37 1.251(9) . ?
C37 C38 1.502(10) . ?
C38 H36 0.9800 . ?
C38 H37 0.9800 . ?
C38 H38 0.9800 . ?
O15 C39 1.413(9) . ?
O15 H39 0.870(17) . ?
C39 H40 0.9800 . ?
C39 H41 0.9800 . ?
C39 H42 0.9800 . ?
Cl1 C40 1.655(13) . ?
Cl2 C40 1.629(17) . ?
C40 H43 0.9900 . ?
C40 H44 0.9900 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O1 -179.8(7) . . . . ?
C7 C1 C2 O1 0.5(11) . . . . ?
C6 C1 C2 C3 -0.3(10) . . . . ?
C7 C1 C2 C3 180.0(7) . . . . ?
O1 C2 C3 O2 4.6(11) . . . . ?
C1 C2 C3 O2 -174.9(7) . . . . ?
O1 C2 C3 C4 178.9(8) . . . . ?
C1 C2 C3 C4 -0.6(12) . . . . ?
O2 C3 C4 C5 175.5(9) . . . . ?
C2 C3 C4 C5 1.5(15) . . . . ?
C3 C4 C5 C6 -1.4(16) . . . . ?
C4 C5 C6 C1 0.5(14) . . . . ?
C2 C1 C6 C5 0.4(12) . . . . ?
C7 C1 C6 C5 -179.9(8) . . . . ?
C1 C2 O1 Zn1 -2.8(10) . . . . ?
C3 C2 O1 Zn1 177.7(5) . . . . ?
O11 Zn1 O1 C2 -86.8(6) . . . . ?
O5 Zn1 O1 C2 174.3(6) . . . . ?
N2 Zn1 O1 C2 89.2(6) . . . . ?
N1 Zn1 O1 C2 3.2(6) . . . . ?
C4 C3 O2 C30 42.2(14) . . . . ?
C2 C3 O2 C30 -143.4(9) . . . . ?
C4 C3 O2 C34 101.8(18) . . . . ?
C2 C3 O2 C34 -83.8(17) . . . . ?
C2 C1 C7 N1 0.0(11) . . . . ?
C6 C1 C7 N1 -179.8(7) . . . . ?
C1 C7 N1 O3 178.0(6) . . . . ?
C1 C7 N1 Zn1 1.6(10) . . . . ?
O1 Zn1 N1 C7 -2.6(6) . . . . ?
O11 Zn1 N1 C7 114.8(6) . . . . ?
O5 Zn1 N1 C7 -121.3(11) . . . . ?
N2 Zn1 N1 C7 -121.5(6) . . . . ?
O1 Zn1 N1 O3 -178.6(5) . . . . ?
O11 Zn1 N1 O3 -61.2(5) . . . . ?
O5 Zn1 N1 O3 62.7(13) . . . . ?
N2 Zn1 N1 O3 62.5(5) . . . . ?
C7 N1 O3 C8 173.5(6) . . . . ?
Zn1 N1 O3 C8 -10.1(7) . . . . ?
N1 O3 C8 C9 -83.7(7) . . . . ?
O3 C8 C9 O4 52.6(9) . . . . ?
C8 C9 O4 N2 61.4(8) . . . . ?
C9 O4 N2 C10 140.0(6) . . . . ?
C9 O4 N2 Zn1 -73.2(6) . . . . ?
O1 Zn1 N2 C10 49.9(5) . . . . ?
O11 Zn1 N2 C10 -134.3(5) . . . . ?
O5 Zn1 N2 C10 -43.6(5) . . . . ?
N1 Zn1 N2 C10 136.3(5) . . . . ?
O1 Zn1 N2 O4 -92.5(4) . . . . ?
O11 Zn1 N2 O4 83.3(5) . . . . ?
O5 Zn1 N2 O4 174.0(4) . . . . ?
N1 Zn1 N2 O4 -6.1(4) . . . . ?
O4 N2 C10 C11 177.5(5) . . . . ?
Zn1 N2 C10 C11 31.4(8) . . . . ?
N2 C10 C11 C12 -0.1(9) . . . . ?
N2 C10 C11 C16 179.0(6) . . . . ?
C16 C11 C12 O5 179.7(5) . . . . ?
C10 C11 C12 O5 -1.3(9) . . . . ?
C16 C11 C12 C13 -0.6(8) . . . . ?
C10 C11 C12 C13 178.4(5) . . . . ?
O5 C12 C13 O6 -2.1(7) . . . . ?
C11 C12 C13 O6 178.2(5) . . . . ?
O5 C12 C13 C14 177.9(5) . . . . ?
C11 C12 C13 C14 -1.8(8) . . . . ?
O6 C13 C14 C15 -176.4(5) . . . . ?
C12 C13 C14 C15 3.6(8) . . . . ?
O6 C13 C14 C17 1.4(8) . . . . ?
C12 C13 C14 C17 -178.6(5) . . . . ?
C13 C14 C15 C16 -3.1(8) . . . . ?
C17 C14 C15 C16 179.0(5) . . . . ?
C14 C15 C16 C11 0.7(9) . . . . ?
C12 C11 C16 C15 1.1(8) . . . . ?
C10 C11 C16 C15 -177.9(5) . . . . ?
C11 C12 O5 Zn3 174.8(4) . . . . ?
C13 C12 O5 Zn3 -4.9(6) . . . . ?
C11 C12 O5 Zn1 -30.8(7) . . . . ?
C13 C12 O5 Zn1 149.5(4) . . . . ?
O12 Zn3 O5 C12 -173.3(4) . . . . ?
O14 Zn3 O5 C12 -78.1(4) . . . . ?
O15 Zn3 O5 C12 90.6(4) . . . . ?
O6 Zn3 O5 C12 6.9(4) . . . . ?
O12 Zn3 O5 Zn1 30.8(3) . . . . ?
O14 Zn3 O5 Zn1 126.0(2) . . . . ?
O15 Zn3 O5 Zn1 -65.2(3) . . . . ?
O6 Zn3 O5 Zn1 -149.0(2) . . . . ?
O1 Zn1 O5 C12 -74.8(4) . . . . ?
O11 Zn1 O5 C12 166.9(5) . . . . ?
N2 Zn1 O5 C12 43.5(4) . . . . ?
N1 Zn1 O5 C12 43.3(13) . . . . ?
O1 Zn1 O5 Zn3 78.3(2) . . . . ?
O11 Zn1 O5 Zn3 -40.0(3) . . . . ?
N2 Zn1 O5 Zn3 -163.4(3) . . . . ?
N1 Zn1 O5 Zn3 -163.6(10) . . . . ?
C14 C13 O6 Zn2 -7.7(8) . . . . ?
C12 C13 O6 Zn2 172.3(3) . . . . ?
C14 C13 O6 Zn3 -172.1(4) . . . . ?
C12 C13 O6 Zn3 7.9(6) . . . . ?
O9 Zn2 O6 C13 130.4(5) . . . . ?
O13 Zn2 O6 C13 -110.4(5) . . . . ?
N3 Zn2 O6 C13 4.6(5) . . . . ?
O9 Zn2 O6 Zn3 -65.5(2) . . . . ?
O13 Zn2 O6 Zn3 53.7(2) . . . . ?
N3 Zn2 O6 Zn3 168.7(2) . . . . ?
O14 Zn3 O6 C13 112.2(4) . . . . ?
O5 Zn3 O6 C13 -8.1(4) . . . . ?
O15 Zn3 O6 C13 -135.2(4) . . . . ?
O14 Zn3 O6 Zn2 -54.6(3) . . . . ?
O5 Zn3 O6 Zn2 -174.9(2) . . . . ?
O15 Zn3 O6 Zn2 58.0(2) . . . . ?
C13 C14 C17 N3 8.3(9) . . . . ?
C15 C14 C17 N3 -173.9(5) . . . . ?
C14 C17 N3 O7 -176.5(5) . . . . ?
C14 C17 N3 Zn2 -11.1(8) . . . . ?
O9 Zn2 N3 C17 -88.4(5) . . . . ?
O13 Zn2 N3 C17 93.1(5) . . . . ?
O6 Zn2 N3 C17 4.7(5) . . . . ?
N4 Zn2 N3 C17 -172.4(5) . . . . ?
O9 Zn2 N3 O7 76.2(4) . . . . ?
O13 Zn2 N3 O7 -102.3(4) . . . . ?
O6 Zn2 N3 O7 169.3(4) . . . . ?
N4 Zn2 N3 O7 -7.8(4) . . . . ?
C17 N3 O7 C18 -106.7(5) . . . . ?
Zn2 N3 O7 C18 85.9(5) . . . . ?
N3 O7 C18 C19 -58.7(6) . . . . ?
O7 C18 C19 O8 -57.0(7) . . . . ?
C18 C19 O8 N4 74.4(6) . . . . ?
C19 O8 N4 C20 -152.9(5) . . . . ?
C19 O8 N4 Zn2 21.1(6) . . . . ?
O9 Zn2 N4 C20 -16.0(5) . . . . ?
O13 Zn2 N4 C20 -134.9(5) . . . . ?
N3 Zn2 N4 C20 110.3(5) . . . . ?
O9 Zn2 N4 O8 170.9(4) . . . . ?
O13 Zn2 N4 O8 52.0(5) . . . . ?
N3 Zn2 N4 O8 -62.9(4) . . . . ?
O8 N4 C20 C21 179.5(5) . . . . ?
Zn2 N4 C20 C21 5.5(9) . . . . ?
N4 C20 C21 C22 6.1(10) . . . . ?
N4 C20 C21 C26 -172.8(6) . . . . ?
C26 C21 C22 O9 -179.7(6) . . . . ?
C20 C21 C22 O9 1.5(10) . . . . ?
C26 C21 C22 C23 -0.9(9) . . . . ?
C20 C21 C22 C23 -179.7(6) . . . . ?
O9 C22 C23 O10 0.2(10) . . . . ?
C21 C22 C23 O10 -178.7(6) . . . . ?
O9 C22 C23 C24 179.9(8) . . . . ?
C21 C22 C23 C24 1.1(11) . . . . ?
O10 C23 C24 C25 179.5(9) . . . . ?
C22 C23 C24 C25 -0.2(15) . . . . ?
C23 C24 C25 C26 -0.9(17) . . . . ?
C24 C25 C26 C21 1.1(15) . . . . ?
C22 C21 C26 C25 -0.2(12) . . . . ?
C20 C21 C26 C25 178.8(8) . . . . ?
C21 C22 O9 Zn2 -22.1(9) . . . . ?
C23 C22 O9 Zn2 159.2(5) . . . . ?
O13 Zn2 O9 C22 118.6(5) . . . . ?
O6 Zn2 O9 C22 -148.6(5) . . . . ?
N3 Zn2 O9 C22 -59.8(6) . . . . ?
N4 Zn2 O9 C22 24.6(5) . . . . ?
C24 C23 O10 C31 -1.3(18) . . . . ?
C22 C23 O10 C31 178.5(13) . . . . ?
C24 C23 O10 C27 11.3(14) . . . . ?
C22 C23 O10 C27 -169.0(10) . . . . ?
C23 O10 C27 C28 -170.2(10) . . . . ?
C31 O10 C27 C28 -22(4) . . . . ?
O10 C27 C28 C29 -78.2(19) . . . . ?
C27 C28 C29 C30 -23(2) . . . . ?
C3 O2 C30 C29 70.9(15) . . . . ?
C34 O2 C30 C29 -35.0(18) . . . . ?
C28 C29 C30 O2 138.7(13) . . . . ?
C23 O10 C31 C32 87(2) . . . . ?
C27 O10 C31 C32 49(4) . . . . ?
O10 C31 C32 C33 94(2) . . . . ?
C31 C32 C33 C34 -9(2) . . . . ?
C3 O2 C34 C33 -140.8(14) . . . . ?
C30 O2 C34 C33 -34.4(14) . . . . ?
C32 C33 C34 O2 -179(2) . . . . ?
O1 Zn1 O11 C35 -63.2(10) . . . . ?
O5 Zn1 O11 C35 36.9(10) . . . . ?
N2 Zn1 O11 C35 121.0(9) . . . . ?
N1 Zn1 O11 C35 -151.5(10) . . . . ?
O14 Zn3 O12 C35 -126.8(10) . . . . ?
O5 Zn3 O12 C35 -6.5(10) . . . . ?
O15 Zn3 O12 C35 120.6(10) . . . . ?
Zn3 O12 C35 O11 -2.6(17) . . . . ?
Zn3 O12 C35 C36 173.6(8) . . . . ?
Zn1 O11 C35 O12 -17.6(17) . . . . ?
Zn1 O11 C35 C36 166.2(8) . . . . ?
O9 Zn2 O13 C37 81.3(7) . . . . ?
O6 Zn2 O13 C37 -14.2(7) . . . . ?
N3 Zn2 O13 C37 -100.1(7) . . . . ?
N4 Zn2 O13 C37 170.3(7) . . . . ?
O12 Zn3 O14 C37 -167.0(7) . . . . ?
O5 Zn3 O14 C37 95.0(7) . . . . ?
O15 Zn3 O14 C37 -75.3(8) . . . . ?
O6 Zn3 O14 C37 16.1(7) . . . . ?
Zn3 O14 C37 O13 24.8(12) . . . . ?
Zn3 O14 C37 C38 -157.1(6) . . . . ?
Zn2 O13 C37 O14 -26.4(12) . . . . ?
Zn2 O13 C37 C38 155.4(6) . . . . ?
O12 Zn3 O15 C39 24.2(7) . . . . ?
O14 Zn3 O15 C39 -67.7(7) . . . . ?
O5 Zn3 O15 C39 122.9(7) . . . . ?
O6 Zn3 O15 C39 -158.8(7) . . . . ?
