#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:28:11 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/91/4349142.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_4349142
loop_
_publ_author_name
'Mikata, Yuji'
'Ohnishi, Risa'
'Nishijima, Risa'
'Konno, Hideo'
_publ_section_title
;
 Fluorescent Detection of Phosphate Ion via a Tetranuclear Zinc Complex
 Supported by a Tetrakisquinoline Ligand and μ₄-PO₄
 Core.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11440
_journal_page_last               11446
_journal_paper_doi               10.1021/acs.inorgchem.6b01967
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C103 H115 Cl3 N12 O31.5 P Zn4'
_chemical_formula_sum            'C103 H115 Cl3 N12 O31.5 P Zn4'
_chemical_formula_weight         2423.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-05-12
_audit_creation_method           'by CrystalStructure 4.2.1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.862(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   40.815(10)
_cell_length_b                   16.493(4)
_cell_length_c                   33.646(9)
_cell_measurement_reflns_used    20907
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.01
_cell_volume                     21433(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            126457
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.490
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.006
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             10040.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1440
_refine_ls_number_reflns         24469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1088P)²+79.6494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                18208
_reflns_number_total             24469
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic6b01967_si_002.cif
_cod_data_source_block           Zn4allsolvents
_cod_database_code               4349142
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.181060(13) 0.77505(3) 0.804832(16) 0.03642(13) Uani 1 1 d .
Zn2 Zn 0.097706(12) 0.82178(3) 0.816521(15) 0.03642(13) Uani 1 1 d .
Zn3 Zn 0.169451(13) 0.57366(3) 0.914462(15) 0.03762(13) Uani 1 1 d .
Zn4 Zn 0.122991(13) 0.45271(3) 0.826040(16) 0.03901(13) Uani 1 1 d .
Cl1 Cl 0.06192(5) 0.18139(12) 0.56791(5) 0.0764(5) Uani 1 1 d .
Cl2 Cl 0.03830(4) 0.61592(12) 0.58649(5) 0.0733(4) Uani 1 1 d .
Cl3 Cl 0.19687(4) 0.90022(9) 0.40329(7) 0.0901(6) Uani 1 1 d .
P1 P 0.12970(3) 0.64547(7) 0.82750(3) 0.0356(2) Uani 1 1 d .
O1 O 0.14609(7) 0.84877(17) 0.81710(9) 0.0377(6) Uani 1 1 d .
O2 O 0.15973(11) 0.9832(2) 0.61595(11) 0.0575(9) Uani 1 1 d .
O3 O 0.35365(9) 0.9208(2) 0.87063(13) 0.0574(9) Uani 1 1 d .
O4 O 0.01214(11) 1.1370(3) 0.68177(19) 0.106(2) Uani 1 1 d .
O5 O 0.06490(13) 1.0562(3) 0.97570(14) 0.0745(12) Uani 1 1 d .
O6 O 0.16318(8) 0.47480(18) 0.87827(9) 0.0410(7) Uani 1 1 d .
O7 O 0.19125(11) 0.3986(3) 1.11210(12) 0.0678(11) Uani 1 1 d .
O8 O 0.34803(9) 0.6616(2) 0.99038(13) 0.0613(10) Uani 1 1 d .
O9 O 0.12040(10) 0.0871(2) 0.71681(11) 0.0531(8) Uani 1 1 d .
O10 O 0.0539(2) 0.2534(4) 0.95715(18) 0.129(3) Uani 1 1 d .
O11 O 0.16387(8) 0.67791(18) 0.82438(10) 0.0412(7) Uani 1 1 d .
O12 O 0.09989(8) 0.70488(19) 0.80746(9) 0.0398(7) Uani 1 1 d .
O13 O 0.13192(8) 0.63272(18) 0.87337(9) 0.0398(7) Uani 1 1 d .
O14 O 0.12195(9) 0.56417(18) 0.80355(10) 0.0428(7) Uani 1 1 d .
O15 O 0.09891(13) 0.1764(3) 0.58314(17) 0.0914(15) Uani 1 1 d .
O16 O 0.04998(14) 0.2367(3) 0.59291(13) 0.0842(14) Uani 1 1 d .
O17 O 0.04868(18) 0.1032(4) 0.5719(3) 0.140(3) Uani 1 1 d .
O18 O 0.05086(19) 0.2063(5) 0.52586(15) 0.146(3) Uani 1 1 d .
O19 O 0.06736(14) 0.5977(4) 0.5773(2) 0.115(2) Uani 1 1 d .
O20 O 0.00631(13) 0.5971(4) 0.55884(15) 0.108(2) Uani 1 1 d .
O21 O 0.04043(12) 0.6083(3) 0.62930(13) 0.0785(13) Uani 1 1 d .
O22 O 0.03727(16) 0.7092(4) 0.5822(2) 0.0845(17) Uani 0.80 1 d P
O23 O 0.0378(5) 0.5066(11) 0.5819(6) 0.060(5) Uani 0.20 1 d P
O24 O 0.16387(13) 0.8732(3) 0.4001(2) 0.115(2) Uani 1 1 d .
O25 O 0.22196(13) 0.8456(3) 0.4279(2) 0.122(2) Uani 1 1 d .
O26 O 0.1974(2) 0.8995(4) 0.3577(2) 0.149(3) Uani 1 1 d .
O27 O 0.20453(15) 0.9801(3) 0.41652(17) 0.103(2) Uani 1 1 d .
O28 O 0.2100(3) 0.7462(8) 0.2499(3) 0.193(4) Uani 1 1 d .
O29 O 0.18029(16) 0.5046(4) 0.7828(2) 0.120(2) Uani 1 1 d .
O30 O 0.2372(2) 0.5703(4) 0.3335(3) 0.145(3) Uani 1 1 d .
O31 O 0.1561(7) 0.7870(12) 0.5529(10) 0.197(10) Uani 0.50 1 d P
O32 O 0.1851(4) 0.8858(11) 0.5386(5) 0.146(6) Uani 0.50 1 d P
O33 O 0.0212(5) 0.7491(11) 0.2782(7) 0.124(7) Uani 0.35 1 d P
O34 O 0.0099(6) 0.6485(12) 0.2409(7) 0.125(8) Uani 0.35 1 d P
O35 O 0.0043(6) 0.7046(16) 0.2170(5) 0.143(10) Uani 0.35 1 d P
O36 O 0.0300(5) 0.7107(11) 0.2527(6) 0.142(6) Uani 0.45 1 d P
N1 N 0.20176(9) 0.8890(2) 0.79258(11) 0.0355(7) Uani 1 1 d .
N2 N 0.09755(9) 0.9500(2) 0.82568(11) 0.0375(8) Uani 1 1 d .
N3 N 0.16223(10) 0.7540(2) 0.73803(12) 0.0414(8) Uani 1 1 d .
N4 N 0.23421(9) 0.7347(2) 0.83418(12) 0.0401(8) Uani 1 1 d .
N5 N 0.05700(10) 0.8407(3) 0.75638(13) 0.0521(10) Uani 1 1 d .
N6 N 0.07682(9) 0.8118(2) 0.86865(12) 0.0388(8) Uani 1 1 d .
N7 N 0.21094(9) 0.5026(2) 0.95372(11) 0.0387(8) Uani 1 1 d .
N8 N 0.13416(10) 0.3299(2) 0.84804(12) 0.0411(8) Uani 1 1 d .
N9 N 0.14275(10) 0.5599(2) 0.95927(11) 0.0415(8) Uani 1 1 d .
N10 N 0.20474(10) 0.6744(2) 0.92652(11) 0.0415(8) Uani 1 1 d .
N11 N 0.10798(10) 0.4054(2) 0.76186(12) 0.0432(8) Uani 1 1 d .
N12 N 0.07377(11) 0.4483(3) 0.83421(14) 0.0491(10) Uani 1 1 d .
C1 C 0.17275(11) 0.9476(3) 0.78570(14) 0.0383(9) Uani 1 1 d .
H1A H 0.1565 0.9419 0.7568 0.046 Uiso 1 1 calc R
H1B H 0.1819 1.0037 0.7892 0.046 Uiso 1 1 calc R
C2 C 0.15409(11) 0.9314(3) 0.81703(14) 0.0363(9) Uani 1 1 d .
H2 H 0.1693 0.9476 0.8457 0.044 Uiso 1 1 calc R
C3 C 0.12123(11) 0.9827(3) 0.80476(15) 0.0402(9) Uani 1 1 d .
H3A H 0.1270 1.0397 0.8134 0.048 Uiso 1 1 calc R
H3B H 0.1100 0.9815 0.7739 0.048 Uiso 1 1 calc R
C4 C 0.21428(11) 0.8843(3) 0.75609(14) 0.0407(9) Uani 1 1 d .
H4A H 0.2306 0.8382 0.7601 0.049 Uiso 1 1 calc R
H4B H 0.2272 0.9345 0.7549 0.049 Uiso 1 1 calc R
C5 C 0.13997(13) 0.6928(3) 0.72834(15) 0.0478(11) Uani 1 1 d .
H5 H 0.1411 0.6533 0.7493 0.057 Uiso 1 1 calc R
C6 C 0.11464(15) 0.6832(3) 0.68859(17) 0.0565(13) Uani 1 1 d .
H6 H 0.0996 0.6376 0.6828 0.068 Uiso 1 1 calc R
C7 C 0.11216(13) 0.7396(3) 0.65902(15) 0.0511(12) Uani 1 1 d .
H7 H 0.0942 0.7358 0.6328 0.061 Uiso 1 1 calc R
C8 C 0.13468(13) 0.8623(3) 0.63496(15) 0.0464(11) Uani 1 1 d .
H8 H 0.1174 0.8587 0.6082 0.056 Uiso 1 1 calc R
C9 C 0.15829(13) 0.9228(3) 0.64311(14) 0.0454(10) Uani 1 1 d .
C10 C 0.18397(13) 0.9283(3) 0.68310(15) 0.0437(10) Uani 1 1 d .
H10 H 0.2005 0.9708 0.6883 0.052 Uiso 1 1 calc R
C11 C 0.18564(11) 0.8738(3) 0.71462(14) 0.0388(9) Uani 1 1 d .
C12 C 0.16116(11) 0.8094(3) 0.70688(14) 0.0394(9) Uani 1 1 d .
C13 C 0.13573(12) 0.8042(3) 0.66632(14) 0.0427(10) Uani 1 1 d .
C14 C 0.13196(19) 0.9867(4) 0.57708(16) 0.0732(18) Uani 1 1 d .
H14A H 0.1099 0.9896 0.5827 0.088 Uiso 1 1 calc R
H14B H 0.1323 0.9379 0.5606 0.088 Uiso 1 1 calc R
H14C H 0.1346 1.0348 0.5613 0.088 Uiso 1 1 calc R
C15 C 0.23028(11) 0.9143(3) 0.83066(14) 0.0403(9) Uani 1 1 d .
H15A H 0.2219 0.9108 0.8551 0.048 Uiso 1 1 calc R
H15B H 0.2358 0.9718 0.8274 0.048 Uiso 1 1 calc R
C16 C 0.23688(12) 0.6548(3) 0.83903(15) 0.0432(10) Uani 1 1 d .
H16 H 0.2162 0.6238 0.8319 0.052 Uiso 1 1 calc R
C17 C 0.26867(13) 0.6137(3) 0.85408(16) 0.0476(11) Uani 1 1 d .
H17 H 0.2691 0.5565 0.8571 0.057 Uiso 1 1 calc R
C18 C 0.29850(13) 0.6561(3) 0.86415(16) 0.0498(11) Uani 1 1 d .
H18 H 0.3201 0.6288 0.8743 0.060 Uiso 1 1 calc R
C19 C 0.32834(12) 0.7873(3) 0.86888(16) 0.0482(11) Uani 1 1 d .
H19 H 0.3502 0.7613 0.8788 0.058 Uiso 1 1 calc R
C20 C 0.32628(12) 0.8694(3) 0.86336(16) 0.0478(11) Uani 1 1 d .
C21 C 0.29360(12) 0.9081(3) 0.84920(15) 0.0471(11) Uani 1 1 d .
H21 H 0.2927 0.9653 0.8457 0.057 Uiso 1 1 calc R
C22 C 0.26328(11) 0.8658(3) 0.84044(14) 0.0420(10) Uani 1 1 d .
C23 C 0.26440(11) 0.7801(3) 0.84458(14) 0.0398(9) Uani 1 1 d .
C24 C 0.29739(12) 0.7415(3) 0.85957(14) 0.0435(10) Uani 1 1 d .
C25 C 0.38714(13) 0.8863(4) 0.8922(2) 0.0689(16) Uani 1 1 d .
H25A H 0.3911 0.8394 0.8765 0.083 Uiso 1 1 calc R
H25B H 0.3880 0.8690 0.9204 0.083 Uiso 1 1 calc R
H25C H 0.4051 0.9271 0.8945 0.083 Uiso 1 1 calc R
C26 C 0.06265(12) 0.9873(3) 0.80848(16) 0.0472(11) Uani 1 1 d .
H26A H 0.0639 1.0442 0.8182 0.057 Uiso 1 1 calc R
H26B H 0.0465 0.9581 0.8199 0.057 Uiso 1 1 calc R
C27 C 0.05182(16) 0.7741(4) 0.73282(19) 0.0719(18) Uani 1 1 d .
H27 H 0.0598 0.7240 0.7464 0.086 Uiso 1 1 calc R
C28 C 0.03526(17) 0.7730(5) 0.6890(2) 0.085(2) Uani 1 1 d .
H28 H 0.0314 0.7237 0.6736 0.102 Uiso 1 1 calc R
C29 C 0.02489(16) 0.8461(5) 0.66941(19) 0.083(2) Uani 1 1 d .
H29 H 0.0149 0.8481 0.6397 0.099 Uiso 1 1 calc R
C30 C 0.01745(15) 0.9921(6) 0.6733(2) 0.081(2) Uani 1 1 d .
H30 H 0.0068 0.9943 0.6437 0.097 Uiso 1 1 calc R
C31 C 0.02166(14) 1.0604(5) 0.6964(2) 0.077(2) Uani 1 1 d .
C32 C 0.03735(14) 1.0573(4) 0.7411(2) 0.0616(15) Uani 1 1 d .
H32 H 0.0400 1.1061 0.7569 0.074 Uiso 1 1 calc R
C33 C 0.04856(12) 0.9859(3) 0.76173(16) 0.0490(12) Uani 1 1 d .
C34 C 0.04507(12) 0.9140(4) 0.73767(16) 0.0523(12) Uani 1 1 d .
C35 C 0.02888(14) 0.9179(5) 0.69302(18) 0.0652(16) Uani 1 1 d .
C36 C -0.0029(2) 1.1457(7) 0.6365(3) 0.136(5) Uani 1 1 d .
H36A H -0.0243 1.1139 0.6266 0.163 Uiso 1 1 calc R
H36B H 0.0135 1.1260 0.6230 0.163 Uiso 1 1 calc R
H36C H -0.0082 1.2029 0.6295 0.163 Uiso 1 1 calc R
C37 C 0.11263(13) 0.9654(3) 0.87156(14) 0.0442(10) Uani 1 1 d .
H37A H 0.1196 1.0231 0.8757 0.053 Uiso 1 1 calc R
H37B H 0.1339 0.9323 0.8826 0.053 Uiso 1 1 calc R
C38 C 0.06222(12) 0.7401(3) 0.86966(15) 0.0429(10) Uani 1 1 d .
H38 H 0.0651 0.6989 0.8513 0.051 Uiso 1 1 calc R
C39 C 0.04290(13) 0.7217(3) 0.89612(16) 0.0495(11) Uani 1 1 d .
H39 H 0.0327 0.6697 0.8953 0.059 Uiso 1 1 calc R
C40 C 0.03896(12) 0.7795(3) 0.92297(15) 0.0470(11) Uani 1 1 d .
H40 H 0.0262 0.7680 0.9414 0.056 Uiso 1 1 calc R
C41 C 0.04993(13) 0.9185(3) 0.95060(15) 0.0492(11) Uani 1 1 d .
H41 H 0.0363 0.9094 0.9683 0.059 Uiso 1 1 calc R
C42 C 0.06598(14) 0.9914(3) 0.95115(16) 0.0529(12) Uani 1 1 d .
C43 C 0.08554(13) 1.0051(3) 0.92407(15) 0.0487(11) Uani 1 1 d .
H43 H 0.0963 1.0563 0.9247 0.058 Uiso 1 1 calc R
C44 C 0.08947(12) 0.9474(3) 0.89694(14) 0.0416(10) Uani 1 1 d .
C45 C 0.07333(11) 0.8701(3) 0.89598(13) 0.0373(9) Uani 1 1 d .
C46 C 0.05391(12) 0.8566(3) 0.92329(15) 0.0448(10) Uani 1 1 d .
C47 C 0.0411(2) 1.0504(4) 0.9991(2) 0.086(2) Uani 1 1 d .
H47A H 0.0476 1.0044 1.0185 0.103 Uiso 1 1 calc R
H47B H 0.0176 1.0424 0.9797 0.103 Uiso 1 1 calc R
H47C H 0.0420 1.1005 1.0151 0.103 Uiso 1 1 calc R
C48 C 0.19929(12) 0.4184(3) 0.94455(14) 0.0423(10) Uani 1 1 d .
H48A H 0.1826 0.4051 0.9593 0.051 Uiso 1 1 calc R
H48B H 0.2194 0.3815 0.9550 0.051 Uiso 1 1 calc R
C49 C 0.18222(12) 0.4057(3) 0.89747(13) 0.0398(9) Uani 1 1 d .
H49 H 0.2002 0.3928 0.8841 0.048 Uiso 1 1 calc R
C50 C 0.15745(13) 0.3352(3) 0.89217(15) 0.0474(11) Uani 1 1 d .
H50A H 0.1707 0.2841 0.9000 0.057 Uiso 1 1 calc R
H50B H 0.1435 0.3423 0.9111 0.057 Uiso 1 1 calc R
C51 C 0.21820(12) 0.5254(3) 0.99856(13) 0.0430(10) Uani 1 1 d .
H51A H 0.2215 0.5849 1.0012 0.052 Uiso 1 1 calc R
H51B H 0.2402 0.4997 1.0154 0.052 Uiso 1 1 calc R
C52 C 0.10938(12) 0.5766(3) 0.94371(15) 0.0474(11) Uani 1 1 d .
H52 H 0.1013 0.6028 0.9172 0.057 Uiso 1 1 calc R
C53 C 0.08525(14) 0.5581(3) 0.96386(16) 0.0515(12) Uani 1 1 d .
H53 H 0.0618 0.5741 0.9518 0.062 Uiso 1 1 calc R
C54 C 0.09572(14) 0.5170(3) 1.00082(16) 0.0536(12) Uani 1 1 d .
H54 H 0.0795 0.5020 1.0144 0.064 Uiso 1 1 calc R
C55 C 0.14260(15) 0.4540(3) 1.05719(16) 0.0538(13) Uani 1 1 d .
H55 H 0.1266 0.4363 1.0705 0.065 Uiso 1 1 calc R
C56 C 0.17658(15) 0.4384(3) 1.07473(16) 0.0549(13) Uani 1 1 d .
C57 C 0.20060(14) 0.4610(3) 1.05444(15) 0.0484(11) Uani 1 1 d .
H57 H 0.2244 0.4478 1.0672 0.058 Uiso 1 1 calc R
C58 C 0.19036(13) 0.5015(3) 1.01673(14) 0.0440(10) Uani 1 1 d .
C59 C 0.15439(13) 0.5198(3) 0.99758(14) 0.0440(10) Uani 1 1 d .
C60 C 0.13087(13) 0.4969(3) 1.01867(15) 0.0488(11) Uani 1 1 d .
C61 C 0.16681(19) 0.3683(5) 1.1311(2) 0.079(2) Uani 1 1 d .
H61A H 0.1500 0.3331 1.1112 0.095 Uiso 1 1 calc R
H61B H 0.1547 0.4138 1.1389 0.095 Uiso 1 1 calc R
H61C H 0.1791 0.3372 1.1564 0.095 Uiso 1 1 calc R
C62 C 0.24150(12) 0.5161(3) 0.94053(15) 0.0453(10) Uani 1 1 d .
H62A H 0.2345 0.5086 0.9097 0.054 Uiso 1 1 calc R
H62B H 0.2588 0.4738 0.9536 0.054 Uiso 1 1 calc R
C63 C 0.18883(13) 0.7450(3) 0.91806(14) 0.0434(10) Uani 1 1 d .
H63 H 0.1642 0.7455 0.9090 0.052 Uiso 1 1 calc R
C64 C 0.20623(13) 0.8193(3) 0.92175(14) 0.0459(11) Uani 1 1 d .
H64 H 0.1936 0.8686 0.9149 0.055 Uiso 1 1 calc R
C65 C 0.24184(13) 0.8197(3) 0.93540(14) 0.0453(11) Uani 1 1 d .
H65 H 0.2541 0.8692 0.9371 0.054 Uiso 1 1 calc R
C66 C 0.29623(13) 0.7447(3) 0.96323(15) 0.0478(11) Uani 1 1 d .
H66 H 0.3090 0.7938 0.9667 0.057 Uiso 1 1 calc R
C67 C 0.31304(12) 0.6728(3) 0.97412(16) 0.0491(11) Uani 1 1 d .
C68 C 0.29430(12) 0.5997(3) 0.96850(15) 0.0450(10) Uani 1 1 d .
H68 H 0.3065 0.5502 0.9769 0.054 Uiso 1 1 calc R
C69 C 0.25885(12) 0.5981(3) 0.95113(14) 0.0415(10) Uani 1 1 d .
C70 C 0.24048(11) 0.6727(3) 0.94123(14) 0.0403(9) Uani 1 1 d .
C71 C 0.25975(12) 0.7465(3) 0.94681(13) 0.0406(10) Uani 1 1 d .
C72 C 0.36919(15) 0.7330(4) 0.9961(2) 0.0675(16) Uani 1 1 d .
H72A H 0.3642 0.7686 1.0168 0.081 Uiso 1 1 calc R
H72B H 0.3641 0.7617 0.9693 0.081 Uiso 1 1 calc R
H72C H 0.3937 0.7174 1.0062 0.081 Uiso 1 1 calc R
C73 C 0.15338(13) 0.2922(3) 0.82211(15) 0.0463(11) Uani 1 1 d .
H73A H 0.1651 0.2427 0.8365 0.056 Uiso 1 1 calc R
H73B H 0.1716 0.3304 0.8202 0.056 Uiso 1 1 calc R
C74 C 0.08873(15) 0.4574(3) 0.73389(15) 0.0562(14) Uani 1 1 d .
H74 H 0.0875 0.5119 0.7424 0.067 Uiso 1 1 calc R
C75 C 0.07000(17) 0.4360(4) 0.69220(17) 0.0648(16) Uani 1 1 d .
H75 H 0.0568 0.4754 0.6731 0.078 Uiso 1 1 calc R
C76 C 0.07112(15) 0.3579(4) 0.67973(16) 0.0597(14) Uani 1 1 d .
H76 H 0.0581 0.3421 0.6520 0.072 Uiso 1 1 calc R
C77 C 0.09492(13) 0.2192(3) 0.69554(15) 0.0461(11) Uani 1 1 d .
H77 H 0.0832 0.2025 0.6675 0.055 Uiso 1 1 calc R
C78 C 0.11474(13) 0.1662(3) 0.72376(15) 0.0438(10) Uani 1 1 d .
C79 C 0.13282(13) 0.1913(3) 0.76520(14) 0.0433(10) Uani 1 1 d .
H79 H 0.1465 0.1528 0.7845 0.052 Uiso 1 1 calc R
C80 C 0.13132(12) 0.2700(3) 0.77862(14) 0.0415(10) Uani 1 1 d .
C81 C 0.11002(12) 0.3267(3) 0.74977(14) 0.0428(10) Uani 1 1 d .
C82 C 0.09184(13) 0.2998(3) 0.70822(14) 0.0460(11) Uani 1 1 d .
C83 C 0.10482(15) 0.0590(3) 0.67461(17) 0.0556(13) Uani 1 1 d .
H83A H 0.1148 0.0882 0.6559 0.067 Uiso 1 1 calc R
H83B H 0.0798 0.0688 0.6657 0.067 Uiso 1 1 calc R
H83C H 0.1092 0.0008 0.6733 0.067 Uiso 1 1 calc R
C84 C 0.10274(14) 0.2823(3) 0.84594(15) 0.0484(11) Uani 1 1 d .
H84A H 0.1097 0.2265 0.8560 0.058 Uiso 1 1 calc R
H84B H 0.0876 0.2788 0.8163 0.058 Uiso 1 1 calc R
C85 C 0.05508(14) 0.5140(4) 0.8227(2) 0.0613(14) Uani 1 1 d .
H85 H 0.0602 0.5494 0.8032 0.074 Uiso 1 1 calc R
C86 C 0.02768(16) 0.5348(5) 0.8378(3) 0.081(2) Uani 1 1 d .
H86 H 0.0137 0.5809 0.8268 0.097 Uiso 1 1 calc R
C87 C 0.02159(17) 0.4897(5) 0.8673(3) 0.081(2) Uani 1 1 d .
H87 H 0.0040 0.5051 0.8786 0.097 Uiso 1 1 calc R
C88 C 0.0366(2) 0.3709(5) 0.9139(3) 0.089(3) Uani 1 1 d .
H88 H 0.0205 0.3866 0.9275 0.106 Uiso 1 1 calc R
C89 C 0.0548(2) 0.3028(6) 0.9255(2) 0.093(3) Uani 1 1 d .
C90 C 0.07682(18) 0.2749(4) 0.90350(19) 0.0712(18) Uani 1 1 d .
H90 H 0.0881 0.2240 0.9108 0.085 Uiso 1 1 calc R
C91 C 0.08239(14) 0.3193(3) 0.87201(16) 0.0525(12) Uani 1 1 d .
C92 C 0.06603(14) 0.3954(3) 0.86218(16) 0.0534(13) Uani 1 1 d .
C93 C 0.04104(16) 0.4195(4) 0.8819(2) 0.0716(19) Uani 1 1 d .
C94 C 0.0345(4) 0.2802(8) 0.9831(4) 0.189(8) Uani 1 1 d .
H94A H 0.0101 0.2852 0.9661 0.226 Uiso 1 1 calc R
H94B H 0.0433 0.3330 0.9953 0.226 Uiso 1 1 calc R
H94C H 0.0369 0.2408 1.0056 0.226 Uiso 1 1 calc R
C95 C 0.2288(3) 0.7120(5) 0.2897(2) 0.100(3) Uani 1 1 d .
C96 C 0.2501(3) 0.7714(7) 0.3150(5) 0.165(6) Uani 1 1 d .
C97 C 0.2484(4) 0.8500(11) 0.2875(5) 0.202(8) Uani 1 1 d .
C98 C 0.2189(4) 0.8381(7) 0.2527(4) 0.138(4) Uani 1 1 d .
C99 C 0.1771(3) 0.4910(6) 0.7393(3) 0.125(4) Uani 1 1 d .
C100 C 0.1496(12) 0.809(3) 0.5099(8) 0.67(6) Uani 1 1 d .
C101 C 0.1701(5) 0.7564(9) 0.5011(5) 0.181(7) Uani 1 1 d .
C102 C 0.2078(5) 0.7799(17) 0.5312(9) 0.257(14) Uani 1 1 d .
C103 C 0.1975(8) 0.8079(15) 0.5655(5) 0.237(11) Uani 1 1 d .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(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
O11 Zn1 O1 94.06(13) . .
O11 Zn1 N1 171.51(13) . .
O1 Zn1 N1 81.98(12) . .
O11 Zn1 N3 100.00(14) . .
O1 Zn1 N3 105.87(14) . .
N1 Zn1 N3 88.33(14) . .
O11 Zn1 N4 90.60(14) . .
O1 Zn1 N4 139.36(13) . .
N1 Zn1 N4 87.61(14) . .
N3 Zn1 N4 113.00(15) . .
O12 Zn2 O1 97.18(12) . .
O12 Zn2 N2 177.26(13) . .
O1 Zn2 N2 80.15(13) . .
O12 Zn2 N5 93.18(15) . .
O1 Zn2 N5 115.21(15) . .
N2 Zn2 N5 87.46(16) . .
O12 Zn2 N6 95.72(14) . .
O1 Zn2 N6 129.92(13) . .
N2 Zn2 N6 86.49(14) . .
N5 Zn2 N6 112.08(15) . .
O13 Zn3 O6 93.37(13) . .
O13 Zn3 N7 173.98(13) . .
O6 Zn3 N7 81.29(13) . .
O13 Zn3 N9 95.15(14) . .
O6 Zn3 N9 110.38(14) . .
N7 Zn3 N9 89.35(15) . .
O13 Zn3 N10 94.13(14) . .
O6 Zn3 N10 133.69(14) . .
N7 Zn3 N10 87.64(14) . .
N9 Zn3 N10 114.32(15) . .
O14 Zn4 O6 94.38(13) . .
O14 Zn4 N12 100.23(16) . .
O6 Zn4 N12 115.66(15) . .
O14 Zn4 N8 168.17(15) . .
O6 Zn4 N8 81.25(13) . .
N12 Zn4 N8 91.56(16) . .
O14 Zn4 N11 89.39(14) . .
O6 Zn4 N11 144.63(15) . .
N12 Zn4 N11 98.12(16) . .
N8 Zn4 N11 87.97(14) . .
O18 Cl1 O17 110.7(5) . .
O18 Cl1 O16 110.3(4) . .
O17 Cl1 O16 108.1(4) . .
O18 Cl1 O15 109.7(4) . .
O17 Cl1 O15 107.7(4) . .
O16 Cl1 O15 110.3(3) . .
O19 Cl2 O20 120.4(4) . .
O19 Cl2 O21 116.2(4) . .
O20 Cl2 O21 113.6(3) . .
O19 Cl2 O22 101.5(4) . .
O20 Cl2 O22 99.8(4) . .
O21 Cl2 O22 100.0(3) . .
O19 Cl2 O23 75.3(7) . .
O20 Cl2 O23 74.6(8) . .
O21 Cl2 O23 89.6(6) . .
O22 Cl2 O23 170.2(7) . .
O24 Cl3 O27 116.1(4) . .
O24 Cl3 O25 110.0(3) . .
O27 Cl3 O25 111.7(4) . .
O24 Cl3 O26 104.3(5) . .
O27 Cl3 O26 104.6(4) . .
O25 Cl3 O26 109.7(5) . .
O11 P1 O13 111.06(18) . .
O11 P1 O12 110.91(17) . .
O13 P1 O12 108.07(18) . .
O11 P1 O14 107.80(19) . .
O13 P1 O14 110.02(18) . .
O12 P1 O14 108.97(18) . .
C2 O1 Zn1 113.9(2) . .
C2 O1 Zn2 116.2(2) . .
Zn1 O1 Zn2 128.32(15) . .
C9 O2 C14 116.6(4) . .
C20 O3 C25 115.7(4) . .
C31 O4 C36 116.3(8) . .
C42 O5 C47 116.2(5) . .
C49 O6 Zn3 115.8(2) . .
C49 O6 Zn4 115.2(2) . .
Zn3 O6 Zn4 125.93(16) . .
C56 O7 C61 114.5(5) . .
C67 O8 C72 116.7(4) . .
C78 O9 C83 115.8(4) . .
C89 O10 C94 117.2(9) . .
P1 O11 Zn1 138.39(19) . .
P1 O12 Zn2 128.94(18) . .
P1 O13 Zn3 123.89(19) . .
P1 O14 Zn4 129.09(19) . .
C95 O28 C98 106.5(10) . .
C100 O31 C103 93(3) . .
O36 O33 O35 102.8(18) . 2
O34 O34 O35 110(2) 2 .
O34 O34 O36 108.7(19) 2 .
O35 O34 O36 63.7(15) . .
O34 O35 O36 61.6(14) . .
O34 O35 O33 109(2) . 2
O36 O35 O33 105.8(18) . 2
O33 O36 O34 109(2) . .
O33 O36 O35 111(2) . .
O34 O36 O35 54.6(16) . .
C4 N1 C15 110.3(3) . .
C4 N1 C1 112.1(3) . .
C15 N1 C1 108.3(3) . .
C4 N1 Zn1 112.1(3) . .
C15 N1 Zn1 109.0(3) . .
C1 N1 Zn1 104.8(2) . .
C3 N2 C26 110.9(3) . .
C3 N2 C37 108.6(3) . .
C26 N2 C37 110.9(4) . .
C3 N2 Zn2 105.2(3) . .
C26 N2 Zn2 113.6(3) . .
C37 N2 Zn2 107.4(3) . .
C5 N3 C12 117.8(4) . .
C5 N3 Zn1 111.3(3) . .
C12 N3 Zn1 126.7(3) . .
C16 N4 C23 118.3(4) . .
C16 N4 Zn1 112.9(3) . .
C23 N4 Zn1 128.6(3) . .
C27 N5 C34 119.2(5) . .
C27 N5 Zn2 111.2(4) . .
C34 N5 Zn2 126.8(4) . .
C38 N6 C45 117.5(4) . .
C38 N6 Zn2 112.4(3) . .
C45 N6 Zn2 129.6(3) . .
C48 N7 C62 109.2(4) . .
C48 N7 C51 113.4(3) . .
C62 N7 C51 110.9(3) . .
C48 N7 Zn3 104.6(3) . .
C62 N7 Zn3 108.1(3) . .
C51 N7 Zn3 110.3(3) . .
C50 N8 C73 108.8(4) . .
C50 N8 C84 110.0(4) . .
C73 N8 C84 111.3(4) . .
C50 N8 Zn4 106.5(3) . .
C73 N8 Zn4 106.6(3) . .
C84 N8 Zn4 113.4(3) . .
C52 N9 C59 117.8(4) . .
C52 N9 Zn3 113.2(3) . .
C59 N9 Zn3 127.3(3) . .
C63 N10 C70 119.0(4) . .
C63 N10 Zn3 112.9(3) . .
C70 N10 Zn3 128.1(3) . .
C74 N11 C81 118.7(4) . .
C74 N11 Zn4 112.5(3) . .
C81 N11 Zn4 127.3(3) . .
C85 N12 C92 118.7(5) . .
C85 N12 Zn4 114.8(4) . .
C92 N12 Zn4 122.8(4) . .
N1 C1 C2 109.4(3) . .
N1 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
N1 C1 H1B 109.8 . .
C2 C1 H1B 109.8 . .
H1A C1 H1B 108.2 . .
O1 C2 C1 110.1(4) . .
O1 C2 C3 110.8(3) . .
C1 C2 C3 108.1(3) . .
O1 C2 H2 109.3 . .
C1 C2 H2 109.3 . .
C3 C2 H2 109.3 . .
N2 C3 C2 108.9(3) . .
N2 C3 H3A 109.9 . .
C2 C3 H3A 109.9 . .
N2 C3 H3B 109.9 . .
C2 C3 H3B 109.9 . .
H3A C3 H3B 108.3 . .
N1 C4 C11 113.6(3) . .
N1 C4 H4A 108.8 . .
C11 C4 H4A 108.8 . .
N1 C4 H4B 108.8 . .
C11 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
N3 C5 C6 123.6(5) . .
N3 C5 H5 118.2 . .
C6 C5 H5 118.2 . .
C7 C6 C5 118.8(5) . .
C7 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
C6 C7 C13 120.9(5) . .
C6 C7 H7 119.5 . .
C13 C7 H7 119.5 . .
C9 C8 C13 120.0(4) . .
C9 C8 H8 120.0 . .
C13 C8 H8 120.0 . .
C8 C9 O2 125.8(4) . .
C8 C9 C10 119.9(4) . .
O2 C9 C10 114.2(4) . .
C11 C10 C9 121.9(4) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C10 C11 C12 119.3(4) . .
C10 C11 C4 117.9(4) . .
C12 C11 C4 122.8(4) . .
N3 C12 C11 120.5(4) . .
N3 C12 C13 121.4(4) . .
C11 C12 C13 118.1(4) . .
C7 C13 C8 122.0(4) . .
C7 C13 C12 117.4(4) . .
C8 C13 C12 120.7(4) . .
O2 C14 H14A 109.5 . .
O2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 C22 115.8(4) . .
N1 C15 H15A 108.3 . .
C22 C15 H15A 108.3 . .
N1 C15 H15B 108.3 . .
C22 C15 H15B 108.3 . .
H15A C15 H15B 107.4 . .
N4 C16 C17 123.5(4) . .
N4 C16 H16 118.2 . .
C17 C16 H16 118.2 . .
C18 C17 C16 119.6(5) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C24 119.6(4) . .
C17 C18 H18 120.2 . .
C24 C18 H18 120.2 . .
C20 C19 C24 119.2(4) . .
C20 C19 H19 120.4 . .
C24 C19 H19 120.4 . .
O3 C20 C19 125.7(4) . .
O3 C20 C21 114.1(4) . .
C19 C20 C21 120.2(4) . .
C22 C21 C20 122.1(5) . .
C22 C21 H21 118.9 . .
C20 C21 H21 118.9 . .
C21 C22 C23 119.2(4) . .
C21 C22 C15 117.4(4) . .
C23 C22 C15 123.1(4) . .
N4 C23 C22 121.0(4) . .
N4 C23 C24 120.6(4) . .
C22 C23 C24 118.5(4) . .
C18 C24 C19 120.8(4) . .
C18 C24 C23 118.5(4) . .
C19 C24 C23 120.7(4) . .
O3 C25 H25A 109.5 . .
O3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N2 C26 C33 113.5(4) . .
N2 C26 H26A 108.9 . .
C33 C26 H26A 108.9 . .
N2 C26 H26B 108.9 . .
C33 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
N5 C27 C28 124.4(6) . .
N5 C27 H27 117.8 . .
C28 C27 H27 117.8 . .
C29 C28 C27 117.4(7) . .
C29 C28 H28 121.3 . .
C27 C28 H28 121.3 . .
C28 C29 C35 120.5(6) . .
C28 C29 H29 119.8 . .
C35 C29 H29 119.8 . .
C31 C30 C35 119.7(6) . .
C31 C30 H30 120.1 . .
C35 C30 H30 120.1 . .
C30 C31 O4 126.7(7) . .
C30 C31 C32 120.4(6) . .
O4 C31 C32 112.9(8) . .
C33 C32 C31 121.6(7) . .
C33 C32 H32 119.2 . .
C31 C32 H32 119.2 . .
C32 C33 C34 118.4(5) . .
C32 C33 C26 118.2(5) . .
C34 C33 C26 123.3(4) . .
N5 C34 C33 121.2(4) . .
N5 C34 C35 119.6(6) . .
C33 C34 C35 119.2(5) . .
C30 C35 C29 120.6(6) . .
C30 C35 C34 120.5(7) . .
C29 C35 C34 118.9(6) . .
O4 C36 H36A 109.5 . .
O4 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O4 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N2 C37 C44 115.7(4) . .
N2 C37 H37A 108.4 . .
C44 C37 H37A 108.4 . .
N2 C37 H37B 108.4 . .
C44 C37 H37B 108.4 . .
H37A C37 H37B 107.4 . .
N6 C38 C39 124.0(5) . .
N6 C38 H38 118.0 . .
C39 C38 H38 118.0 . .
C40 C39 C38 118.9(5) . .
C40 C39 H39 120.6 . .
C38 C39 H39 120.6 . .
C39 C40 C46 119.6(5) . .
C39 C40 H40 120.2 . .
C46 C40 H40 120.2 . .
C42 C41 C46 119.2(5) . .
C42 C41 H41 120.4 . .
C46 C41 H41 120.4 . .
O5 C42 C41 126.2(5) . .
O5 C42 C43 113.8(5) . .
C41 C42 C43 120.1(5) . .
C44 C43 C42 122.3(5) . .
C44 C43 H43 118.8 . .
C42 C43 H43 118.8 . .
C43 C44 C45 118.9(4) . .
C43 C44 C37 118.5(4) . .
C45 C44 C37 122.4(4) . .
N6 C45 C46 121.9(4) . .
N6 C45 C44 119.6(4) . .
C46 C45 C44 118.5(4) . .
C40 C46 C45 118.1(5) . .
C40 C46 C41 121.0(4) . .
C45 C46 C41 120.9(4) . .
O5 C47 H47A 109.5 . .
O5 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O5 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N7 C48 C49 110.9(4) . .
N7 C48 H48A 109.5 . .
C49 C48 H48A 109.5 . .
N7 C48 H48B 109.5 . .
C49 C48 H48B 109.5 . .
H48A C48 H48B 108.0 . .
O6 C49 C50 108.6(4) . .
O6 C49 C48 111.3(4) . .
C50 C49 C48 106.9(4) . .
O6 C49 H49 110.0 . .
C50 C49 H49 110.0 . .
C48 C49 H49 110.0 . .
N8 C50 C49 110.5(4) . .
N8 C50 H50A 109.5 . .
C49 C50 H50A 109.5 . .
N8 C50 H50B 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 108.1 . .
N7 C51 C58 114.6(4) . .
N7 C51 H51A 108.6 . .
C58 C51 H51A 108.6 . .
N7 C51 H51B 108.6 . .
C58 C51 H51B 108.6 . .
H51A C51 H51B 107.6 . .
N9 C52 C53 124.1(5) . .
N9 C52 H52 118.0 . .
C53 C52 H52 118.0 . .
C54 C53 C52 119.4(5) . .
C54 C53 H53 120.3 . .
C52 C53 H53 120.3 . .
C53 C54 C60 119.0(5) . .
C53 C54 H54 120.5 . .
C60 C54 H54 120.5 . .
C56 C55 C60 119.5(5) . .
C56 C55 H55 120.3 . .
C60 C55 H55 120.3 . .
C55 C56 O7 125.2(5) . .
C55 C56 C57 121.0(5) . .
O7 C56 C57 113.8(5) . .
C58 C57 C56 121.5(5) . .
C58 C57 H57 119.2 . .
C56 C57 H57 119.2 . .
C57 C58 C59 118.7(4) . .
C57 C58 C51 117.2(4) . .
C59 C58 C51 124.1(4) . .
N9 C59 C60 120.5(4) . .
N9 C59 C58 120.8(4) . .
C60 C59 C58 118.7(4) . .
C54 C60 C59 119.1(4) . .
C54 C60 C55 120.3(5) . .
C59 C60 C55 120.5(5) . .
O7 C61 H61A 109.5 . .
O7 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
O7 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N7 C62 C69 116.3(4) . .
N7 C62 H62A 108.2 . .
C69 C62 H62A 108.2 . .
N7 C62 H62B 108.2 . .
C69 C62 H62B 108.2 . .
H62A C62 H62B 107.4 . .
N10 C63 C64 123.5(5) . .
N10 C63 H63 118.2 . .
C64 C63 H63 118.2 . .
C65 C64 C63 119.0(5) . .
C65 C64 H64 120.5 . .
C63 C64 H64 120.5 . .
C64 C65 C71 119.2(4) . .
C64 C65 H65 120.4 . .
C71 C65 H65 120.4 . .
C67 C66 C71 120.0(4) . .
C67 C66 H66 120.0 . .
C71 C66 H66 120.0 . .
C66 C67 O8 126.6(5) . .
C66 C67 C68 120.4(4) . .
O8 C67 C68 113.0(5) . .
C69 C68 C67 121.6(5) . .
C69 C68 H68 119.2 . .
C67 C68 H68 119.2 . .
C68 C69 C70 119.1(4) . .
C68 C69 C62 117.7(4) . .
C70 C69 C62 123.0(4) . .
N10 C70 C69 121.2(4) . .
N10 C70 C71 120.1(4) . .
C69 C70 C71 118.6(4) . .
C65 C71 C66 121.1(4) . .
C65 C71 C70 118.9(4) . .
C66 C71 C70 120.0(4) . .
O8 C72 H72A 109.5 . .
O8 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
O8 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N8 C73 C80 114.3(4) . .
N8 C73 H73A 108.7 . .
C80 C73 H73A 108.7 . .
N8 C73 H73B 108.7 . .
C80 C73 H73B 108.7 . .
H73A C73 H73B 107.6 . .
N11 C74 C75 123.4(5) . .
N11 C74 H74 118.3 . .
C75 C74 H74 118.3 . .
C76 C75 C74 118.9(5) . .
C76 C75 H75 120.5 . .
C74 C75 H75 120.5 . .
C75 C76 C82 120.1(5) . .
C75 C76 H76 119.9 . .
C82 C76 H76 119.9 . .
C78 C77 C82 119.2(4) . .
C78 C77 H77 120.4 . .
C82 C77 H77 120.4 . .
C77 C78 O9 126.7(4) . .
C77 C78 C79 120.4(4) . .
O9 C78 C79 112.9(4) . .
C80 C79 C78 122.3(4) . .
C80 C79 H79 118.9 . .
C78 C79 H79 118.9 . .
C79 C80 C81 118.4(4) . .
C79 C80 C73 118.3(4) . .
C81 C80 C73 123.3(4) . .
N11 C81 C80 120.1(4) . .
N11 C81 C82 121.6(4) . .
C80 C81 C82 118.2(4) . .
C77 C82 C76 121.4(4) . .
C77 C82 C81 121.3(4) . .
C76 C82 C81 117.2(4) . .
O9 C83 H83A 109.5 . .
O9 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
O9 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
N8 C84 C91 112.7(4) . .
N8 C84 H84A 109.1 . .
C91 C84 H84A 109.1 . .
N8 C84 H84B 109.1 . .
C91 C84 H84B 109.1 . .
H84A C84 H84B 107.8 . .
N12 C85 C86 123.3(7) . .
N12 C85 H85 118.4 . .
C86 C85 H85 118.4 . .
C87 C86 C85 119.6(7) . .
C87 C86 H86 120.2 . .
C85 C86 H86 120.2 . .
C86 C87 C93 120.2(6) . .
C86 C87 H87 119.9 . .
C93 C87 H87 119.9 . .
C89 C88 C93 120.7(7) . .
C89 C88 H88 119.6 . .
C93 C88 H88 119.6 . .
C88 C89 O10 125.9(8) . .
C88 C89 C90 120.5(7) . .
O10 C89 C90 113.6(9) . .
C91 C90 C89 121.7(8) . .
C91 C90 H90 119.2 . .
C89 C90 H90 119.2 . .
C90 C91 C92 118.3(6) . .
C90 C91 C84 119.5(6) . .
C92 C91 C84 121.9(5) . .
N12 C92 C91 121.5(5) . .
N12 C92 C93 119.2(6) . .
C91 C92 C93 119.3(6) . .
C87 C93 C88 122.9(7) . .
C87 C93 C92 118.3(7) . .
C88 C93 C92 118.8(7) . .
O10 C94 H94A 109.5 . .
O10 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
O10 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C96 C95 O28 109.5(10) . .
C95 C96 C97 108.4(12) . .
C98 C97 C96 103.8(13) . .
C97 C98 O28 108.0(12) . .
C101 C100 O31 98(2) . .
C100 C101 C102 105(2) . .
C103 C102 C101 96.4(15) . .
C102 C103 O32 85.5(15) . .
C102 C103 O31 106(2) . .
O32 C103 O31 84.9(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O11 1.947(3) .
Zn1 O1 2.016(3) .
Zn1 N1 2.154(4) .
Zn1 N3 2.156(4) .
Zn1 N4 2.177(4) .
Zn2 O12 1.959(3) .
Zn2 O1 2.018(3) .
Zn2 N2 2.137(4) .
Zn2 N5 2.186(4) .
Zn2 N6 2.190(4) .
Zn3 O13 1.959(3) .
Zn3 O6 2.001(3) .
Zn3 N7 2.131(4) .
Zn3 N9 2.139(4) .
Zn3 N10 2.150(4) .
Zn4 O14 1.983(3) .
Zn4 O6 2.012(3) .
Zn4 N12 2.115(4) .
Zn4 N8 2.154(4) .
Zn4 N11 2.189(4) .
Cl1 O18 1.401(6) .
Cl1 O17 1.421(7) .
Cl1 O16 1.429(5) .
Cl1 O15 1.431(5) .
Cl2 O19 1.353(5) .
Cl2 O20 1.372(5) .
Cl2 O21 1.420(5) .
Cl2 O22 1.545(6) .
Cl2 O23 1.810(18) .
Cl3 O24 1.389(5) .
Cl3 O27 1.393(5) .
Cl3 O25 1.413(5) .
Cl3 O26 1.540(8) .
P1 O11 1.529(3) .
P1 O13 1.531(3) .
P1 O12 1.538(3) .
P1 O14 1.544(3) .
O1 C2 1.402(5) .
O2 C9 1.366(6) .
O2 C14 1.428(7) .
O3 C20 1.361(6) .
O3 C25 1.442(7) .
O4 C31 1.366(8) .
O4 C36 1.452(10) .
O5 C42 1.360(6) .
O5 C47 1.437(7) .
O6 C49 1.412(5) .
O7 C56 1.372(6) .
O7 C61 1.439(7) .
O8 C67 1.366(6) .
O8 C72 1.435(7) .
O9 C78 1.357(6) .
O9 C83 1.432(6) .
O10 C89 1.351(10) .
O10 C94 1.423(11) .
O28 C95 1.427(12) .
O28 C98 1.555(15) .
O29 C99 1.444(11) .
O31 C100 1.43(4) .
O31 C103 1.64(3) .
O32 C103 1.56(2) .
O33 O36 1.21(2) .
O33 O35 1.33(2) 2
O34 O34 1.16(4) 2
O34 O35 1.20(3) .
O34 O36 1.29(2) .
O35 O36 1.32(2) .
O35 O33 1.33(2) 2
N1 C4 1.476(6) .
N1 C15 1.486(5) .
N1 C1 1.488(5) .
N2 C3 1.470(5) .
N2 C26 1.487(6) .
N2 C37 1.487(6) .
N3 C5 1.326(6) .
N3 C12 1.381(6) .
N4 C16 1.328(6) .
N4 C23 1.387(6) .
N5 C27 1.330(7) .
N5 C34 1.378(7) .
N6 C38 1.329(6) .
N6 C45 1.370(6) .
N7 C48 1.467(6) .
N7 C62 1.470(6) .
N7 C51 1.489(5) .
N8 C50 1.484(6) .
N8 C73 1.485(6) .
N8 C84 1.486(6) .
N9 C52 1.320(6) .
N9 C59 1.389(6) .
N10 C63 1.318(6) .
N10 C70 1.381(6) .
N11 C74 1.326(6) .
N11 C81 1.370(6) .
N12 C85 1.310(7) .
N12 C92 1.392(7) .
C1 C2 1.511(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.526(6) .
C2 H2 1.0000 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C11 1.513(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.410(7) .
C5 H5 0.9500 .
C6 C7 1.343(8) .
C6 H6 0.9500 .
C7 C13 1.402(7) .
C7 H7 0.9500 .
C8 C9 1.353(7) .
C8 C13 1.416(7) .
C8 H8 0.9500 .
C9 C10 1.416(7) .
C10 C11 1.375(6) .
C10 H10 0.9500 .
C11 C12 1.423(6) .
C12 C13 1.425(6) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C22 1.508(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.405(6) .
C16 H16 0.9500 .
C17 C18 1.349(7) .
C17 H17 0.9500 .
C18 C24 1.416(7) .
C18 H18 0.9500 .
C19 C20 1.364(7) .
C19 C24 1.418(7) .
C19 H19 0.9500 .
C20 C21 1.415(7) .
C21 C22 1.366(6) .
C21 H21 0.9500 .
C22 C23 1.420(7) .
C23 C24 1.426(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C33 1.490(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.410(8) .
C27 H27 0.9500 .
C28 C29 1.373(11) .
C28 H28 0.9500 .
C29 C35 1.406(10) .
C29 H29 0.9500 .
C30 C31 1.348(11) .
C30 C35 1.398(10) .
C30 H30 0.9500 .
C31 C32 1.434(10) .
C32 C33 1.369(7) .
C32 H32 0.9500 .
C33 C34 1.417(8) .
C34 C35 1.434(7) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C44 1.494(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.400(6) .
C38 H38 0.9500 .
C39 C40 1.358(7) .
C39 H39 0.9500 .
C40 C46 1.409(7) .
C40 H40 0.9500 .
C41 C42 1.366(8) .
C41 C46 1.418(7) .
C41 H41 0.9500 .
C42 C43 1.410(7) .
C43 C44 1.364(7) .
C43 H43 0.9500 .
C44 C45 1.430(6) .
C45 C46 1.412(6) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.525(6) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.513(6) .
C49 H49 1.0000 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C58 1.506(7) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.398(7) .
C52 H52 0.9500 .
C53 C54 1.358(7) .
C53 H53 0.9500 .
C54 C60 1.404(7) .
C54 H54 0.9500 .
C55 C56 1.345(8) .
C55 C60 1.417(7) .
C55 H55 0.9500 .
C56 C57 1.414(7) .
C57 C58 1.375(7) .
C57 H57 0.9500 .
C58 C59 1.432(7) .
C59 C60 1.417(7) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C69 1.515(7) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.402(7) .
C63 H63 0.9500 .
C64 C65 1.375(7) .
C64 H64 0.9500 .
C65 C71 1.400(7) .
C65 H65 0.9500 .
C66 C67 1.360(7) .
C66 C71 1.411(7) .
C66 H66 0.9500 .
C67 C68 1.408(7) .
C68 C69 1.374(6) .
C68 H68 0.9500 .
C69 C70 1.422(7) .
C70 C71 1.428(6) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C80 1.495(6) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.408(7) .
C74 H74 0.9500 .
C75 C76 1.359(8) .
C75 H75 0.9500 .
C76 C82 1.425(7) .
C76 H76 0.9500 .
C77 C78 1.350(7) .
C77 C82 1.414(7) .
C77 H77 0.9500 .
C78 C79 1.412(6) .
C79 C80 1.382(6) .
C79 H79 0.9500 .
C80 C81 1.424(7) .
C81 C82 1.425(6) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 C91 1.518(7) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C86 1.411(9) .
C85 H85 0.9500 .
C86 C87 1.329(11) .
C86 H86 0.9500 .
C87 C93 1.399(11) .
C87 H87 0.9500 .
C88 C89 1.332(12) .
C88 C93 1.401(11) .
C88 H88 0.9500 .
C89 C90 1.414(11) .
C90 C91 1.366(8) .
C90 H90 0.9500 .
C91 C92 1.410(8) .
C92 C93 1.440(8) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 C96 1.401(14) .
C96 C97 1.582(19) .
C97 C98 1.398(17) .
C100 C101 1.30(3) .
C101 C102 1.59(3) .
C102 C103 1.43(3) .
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
O11 Zn1 O1 C2 165.2(3) . .
N1 Zn1 O1 C2 -7.3(3) . .
N3 Zn1 O1 C2 -93.2(3) . .
N4 Zn1 O1 C2 69.5(3) . .
O11 Zn1 O1 Zn2 -29.6(2) . .
N1 Zn1 O1 Zn2 158.0(2) . .
N3 Zn1 O1 Zn2 72.0(2) . .
N4 Zn1 O1 Zn2 -125.3(2) . .
O12 Zn2 O1 C2 171.2(3) . .
N2 Zn2 O1 C2 -8.2(3) . .
N5 Zn2 O1 C2 74.2(3) . .
N6 Zn2 O1 C2 -85.1(3) . .
O12 Zn2 O1 Zn1 6.2(2) . .
N2 Zn2 O1 Zn1 -173.2(2) . .
N5 Zn2 O1 Zn1 -90.7(2) . .
N6 Zn2 O1 Zn1 109.9(2) . .
O13 Zn3 O6 C49 -171.0(3) . .
N7 Zn3 O6 C49 11.8(3) . .
N9 Zn3 O6 C49 -74.2(3) . .
N10 Zn3 O6 C49 90.0(3) . .
O13 Zn3 O6 Zn4 -11.7(2) . .
N7 Zn3 O6 Zn4 171.1(2) . .
N9 Zn3 O6 Zn4 85.1(2) . .
N10 Zn3 O6 Zn4 -110.7(2) . .
O14 Zn4 O6 C49 -157.0(3) . .
N12 Zn4 O6 C49 99.4(3) . .
N8 Zn4 O6 C49 11.9(3) . .
N11 Zn4 O6 C49 -61.9(4) . .
O14 Zn4 O6 Zn3 43.6(2) . .
N12 Zn4 O6 Zn3 -60.0(2) . .
N8 Zn4 O6 Zn3 -147.5(2) . .
N11 Zn4 O6 Zn3 138.7(2) . .
O13 P1 O11 Zn1 -116.3(3) . .
O12 P1 O11 Zn1 3.9(4) . .
O14 P1 O11 Zn1 123.1(3) . .
O1 Zn1 O11 P1 29.3(3) . .
N1 Zn1 O11 P1 91.1(9) . .
N3 Zn1 O11 P1 -77.6(3) . .
N4 Zn1 O11 P1 168.9(3) . .
O11 P1 O12 Zn2 -49.7(3) . .
O13 P1 O12 Zn2 72.2(3) . .
O14 P1 O12 Zn2 -168.2(2) . .
O1 Zn2 O12 P1 41.8(3) . .
N2 Zn2 O12 P1 54(3) . .
N5 Zn2 O12 P1 157.7(3) . .
N6 Zn2 O12 P1 -89.7(3) . .
O11 P1 O13 Zn3 -49.8(3) . .
O12 P1 O13 Zn3 -171.61(19) . .
O14 P1 O13 Zn3 69.5(3) . .
O6 Zn3 O13 P1 -53.9(2) . .
N7 Zn3 O13 P1 -26.6(14) . .
N9 Zn3 O13 P1 -164.7(2) . .
N10 Zn3 O13 P1 80.4(2) . .
O11 P1 O14 Zn4 109.8(3) . .
O13 P1 O14 Zn4 -11.4(3) . .
O12 P1 O14 Zn4 -129.8(2) . .
O6 Zn4 O14 P1 -35.1(3) . .
N12 Zn4 O14 P1 82.0(3) . .
N8 Zn4 O14 P1 -102.8(7) . .
N11 Zn4 O14 P1 -179.9(3) . .
O34 O34 O35 O36 102(3) 2 .
O34 O34 O35 O33 4(4) 2 2
O36 O34 O35 O33 -98(2) . 2
O35 O33 O36 O34 3(3) 2 .
O35 O33 O36 O35 62(2) 2 .
O34 O34 O36 O33 -1(4) 2 .
O35 O34 O36 O33 102(2) . .
O34 O34 O36 O35 -104(3) 2 .
O34 O35 O36 O33 -99(2) . .
O33 O35 O36 O33 5(3) 2 .
O33 O35 O36 O34 104(3) 2 .
O11 Zn1 N1 C4 156.5(8) . .
O1 Zn1 N1 C4 -140.9(3) . .
N3 Zn1 N1 C4 -34.6(3) . .
N4 Zn1 N1 C4 78.5(3) . .
O11 Zn1 N1 C15 34.1(10) . .
O1 Zn1 N1 C15 96.7(3) . .
N3 Zn1 N1 C15 -157.0(3) . .
N4 Zn1 N1 C15 -43.9(3) . .
O11 Zn1 N1 C1 -81.7(9) . .
O1 Zn1 N1 C1 -19.1(3) . .
N3 Zn1 N1 C1 87.2(3) . .
N4 Zn1 N1 C1 -159.7(3) . .
O12 Zn2 N2 C3 17(3) . .
O1 Zn2 N2 C3 29.9(3) . .
N5 Zn2 N2 C3 -86.2(3) . .
N6 Zn2 N2 C3 161.5(3) . .
O12 Zn2 N2 C26 139(3) . .
O1 Zn2 N2 C26 151.4(3) . .
N5 Zn2 N2 C26 35.3(3) . .
N6 Zn2 N2 C26 -77.1(3) . .
O12 Zn2 N2 C37 -98(3) . .
O1 Zn2 N2 C37 -85.6(3) . .
N5 Zn2 N2 C37 158.2(3) . .
N6 Zn2 N2 C37 45.9(3) . .
O11 Zn1 N3 C5 11.3(4) . .
O1 Zn1 N3 C5 -85.9(4) . .
N1 Zn1 N3 C5 -167.0(4) . .
N4 Zn1 N3 C5 106.3(4) . .
O11 Zn1 N3 C12 167.6(4) . .
O1 Zn1 N3 C12 70.4(4) . .
N1 Zn1 N3 C12 -10.7(4) . .
N4 Zn1 N3 C12 -97.4(4) . .
O11 Zn1 N4 C16 24.5(3) . .
O1 Zn1 N4 C16 121.5(3) . .
N1 Zn1 N4 C16 -163.8(3) . .
N3 Zn1 N4 C16 -76.6(3) . .
O11 Zn1 N4 C23 -161.3(4) . .
O1 Zn1 N4 C23 -64.4(4) . .
N1 Zn1 N4 C23 10.4(4) . .
N3 Zn1 N4 C23 97.6(4) . .
O12 Zn2 N5 C27 -9.4(5) . .
O1 Zn2 N5 C27 90.0(5) . .
N2 Zn2 N5 C27 167.9(5) . .
N6 Zn2 N5 C27 -106.9(4) . .
O12 Zn2 N5 C34 -169.8(4) . .
O1 Zn2 N5 C34 -70.3(4) . .
N2 Zn2 N5 C34 7.6(4) . .
N6 Zn2 N5 C34 92.7(4) . .
O12 Zn2 N6 C38 -19.7(3) . .
O1 Zn2 N6 C38 -124.0(3) . .
N2 Zn2 N6 C38 161.9(3) . .
N5 Zn2 N6 C38 76.1(3) . .
O12 Zn2 N6 C45 168.7(4) . .
O1 Zn2 N6 C45 64.3(4) . .
N2 Zn2 N6 C45 -9.7(4) . .
N5 Zn2 N6 C45 -95.5(4) . .
O13 Zn3 N7 C48 -57.5(14) . .
O6 Zn3 N7 C48 -29.9(3) . .
N9 Zn3 N7 C48 80.9(3) . .
N10 Zn3 N7 C48 -164.7(3) . .
O13 Zn3 N7 C62 58.8(14) . .
O6 Zn3 N7 C62 86.4(3) . .
N9 Zn3 N7 C62 -162.8(3) . .
N10 Zn3 N7 C62 -48.4(3) . .
O13 Zn3 N7 C51 -180(100) . .
O6 Zn3 N7 C51 -152.1(3) . .
N9 Zn3 N7 C51 -41.4(3) . .
N10 Zn3 N7 C51 73.0(3) . .
O14 Zn4 N8 C50 83.1(7) . .
O6 Zn4 N8 C50 14.2(3) . .
N12 Zn4 N8 C50 -101.6(3) . .
N11 Zn4 N8 C50 160.4(3) . .
O14 Zn4 N8 C73 -33.0(8) . .
O6 Zn4 N8 C73 -101.9(3) . .
N12 Zn4 N8 C73 142.3(3) . .
N11 Zn4 N8 C73 44.3(3) . .
O14 Zn4 N8 C84 -155.7(6) . .
O6 Zn4 N8 C84 135.3(3) . .
N12 Zn4 N8 C84 19.6(3) . .
N11 Zn4 N8 C84 -78.5(3) . .
O13 Zn3 N9 C52 13.6(4) . .
O6 Zn3 N9 C52 -81.9(4) . .
N7 Zn3 N9 C52 -162.4(4) . .
N10 Zn3 N9 C52 110.5(4) . .
O13 Zn3 N9 C59 178.2(4) . .
O6 Zn3 N9 C59 82.6(4) . .
N7 Zn3 N9 C59 2.2(4) . .
N10 Zn3 N9 C59 -84.9(4) . .
O13 Zn3 N10 C63 24.3(3) . .
O6 Zn3 N10 C63 122.9(3) . .
N7 Zn3 N10 C63 -161.5(3) . .
N9 Zn3 N10 C63 -73.3(3) . .
O13 Zn3 N10 C70 -155.3(4) . .
O6 Zn3 N10 C70 -56.7(4) . .
N7 Zn3 N10 C70 18.9(4) . .
N9 Zn3 N10 C70 107.1(4) . .
O14 Zn4 N11 C74 -30.0(4) . .
O6 Zn4 N11 C74 -126.7(4) . .
N12 Zn4 N11 C74 70.3(4) . .
N8 Zn4 N11 C74 161.5(4) . .
O14 Zn4 N11 C81 164.5(4) . .
O6 Zn4 N11 C81 67.8(5) . .
N12 Zn4 N11 C81 -95.2(4) . .
N8 Zn4 N11 C81 -3.9(4) . .
O14 Zn4 N12 C85 1.3(4) . .
O6 Zn4 N12 C85 101.2(4) . .
N8 Zn4 N12 C85 -177.8(4) . .
N11 Zn4 N12 C85 -89.6(4) . .
O14 Zn4 N12 C92 -156.9(4) . .
O6 Zn4 N12 C92 -57.0(4) . .
N8 Zn4 N12 C92 24.1(4) . .
N11 Zn4 N12 C92 112.2(4) . .
C4 N1 C1 C2 162.7(4) . .
C15 N1 C1 C2 -75.4(4) . .
Zn1 N1 C1 C2 40.8(4) . .
Zn1 O1 C2 C1 32.4(4) . .
Zn2 O1 C2 C1 -134.7(3) . .
Zn1 O1 C2 C3 151.9(3) . .
Zn2 O1 C2 C3 -15.2(4) . .
N1 C1 C2 O1 -49.8(5) . .
N1 C1 C2 C3 -170.9(4) . .
C26 N2 C3 C2 -169.0(4) . .
C37 N2 C3 C2 69.0(5) . .
Zn2 N2 C3 C2 -45.7(4) . .
O1 C2 C3 N2 41.5(5) . .
C1 C2 C3 N2 162.2(4) . .
C15 N1 C4 C11 -169.6(4) . .
C1 N1 C4 C11 -48.9(5) . .
Zn1 N1 C4 C11 68.7(4) . .
C12 N3 C5 C6 -2.3(7) . .
Zn1 N3 C5 C6 156.3(4) . .
N3 C5 C6 C7 -1.7(9) . .
C5 C6 C7 C13 4.3(8) . .
C13 C8 C9 O2 -178.8(5) . .
C13 C8 C9 C10 -0.3(7) . .
C14 O2 C9 C8 6.1(8) . .
C14 O2 C9 C10 -172.5(5) . .
C8 C9 C10 C11 -0.6(7) . .
O2 C9 C10 C11 178.1(4) . .
C9 C10 C11 C12 0.7(7) . .
C9 C10 C11 C4 179.4(4) . .
N1 C4 C11 C10 126.0(4) . .
N1 C4 C11 C12 -55.4(6) . .
C5 N3 C12 C11 -176.5(4) . .
Zn1 N3 C12 C11 28.6(6) . .
C5 N3 C12 C13 3.6(7) . .
Zn1 N3 C12 C13 -151.4(3) . .
C10 C11 C12 N3 -179.9(4) . .
C4 C11 C12 N3 1.5(7) . .
C10 C11 C12 C13 0.0(6) . .
C4 C11 C12 C13 -178.6(4) . .
C6 C7 C13 C8 176.9(5) . .
C6 C7 C13 C12 -3.0(7) . .
C9 C8 C13 C7 -178.9(5) . .
C9 C8 C13 C12 1.0(7) . .
N3 C12 C13 C7 -1.0(7) . .
C11 C12 C13 C7 179.0(4) . .
N3 C12 C13 C8 179.0(4) . .
C11 C12 C13 C8 -0.9(7) . .
C4 N1 C15 C22 -51.9(5) . .
C1 N1 C15 C22 -174.8(4) . .
Zn1 N1 C15 C22 71.7(4) . .
C23 N4 C16 C17 -0.1(7) . .
Zn1 N4 C16 C17 174.7(4) . .
N4 C16 C17 C18 -0.4(8) . .
C16 C17 C18 C24 0.2(7) . .
C25 O3 C20 C19 -10.5(8) . .
C25 O3 C20 C21 169.1(5) . .
C24 C19 C20 O3 -179.4(5) . .
C24 C19 C20 C21 1.1(8) . .
O3 C20 C21 C22 -179.8(5) . .
C19 C20 C21 C22 -0.3(8) . .
C20 C21 C22 C23 -1.7(7) . .
C20 C21 C22 C15 172.8(5) . .
N1 C15 C22 C21 131.7(4) . .
N1 C15 C22 C23 -54.2(6) . .
C16 N4 C23 C22 -179.5(4) . .
Zn1 N4 C23 C22 6.7(6) . .
C16 N4 C23 C24 0.8(6) . .
Zn1 N4 C23 C24 -173.1(3) . .
C21 C22 C23 N4 -177.1(4) . .
C15 C22 C23 N4 8.9(7) . .
C21 C22 C23 C24 2.7(7) . .
C15 C22 C23 C24 -171.4(4) . .
C17 C18 C24 C19 -178.4(5) . .
C17 C18 C24 C23 0.4(7) . .
C20 C19 C24 C18 178.8(5) . .
C20 C19 C24 C23 0.0(7) . .
N4 C23 C24 C18 -1.0(7) . .
C22 C23 C24 C18 179.3(4) . .
N4 C23 C24 C19 177.8(4) . .
C22 C23 C24 C19 -1.9(7) . .
C3 N2 C26 C33 49.8(5) . .
C37 N2 C26 C33 170.5(4) . .
Zn2 N2 C26 C33 -68.4(4) . .
C34 N5 C27 C28 1.3(10) . .
Zn2 N5 C27 C28 -160.7(6) . .
N5 C27 C28 C29 2.2(11) . .
C27 C28 C29 C35 -3.9(11) . .
C35 C30 C31 O4 179.5(5) . .
C35 C30 C31 C32 -0.8(9) . .
C36 O4 C31 C30 -2.3(9) . .
C36 O4 C31 C32 178.1(6) . .
C30 C31 C32 C33 0.2(9) . .
O4 C31 C32 C33 179.8(5) . .
C31 C32 C33 C34 1.4(8) . .
C31 C32 C33 C26 -176.4(5) . .
N2 C26 C33 C32 -127.0(5) . .
N2 C26 C33 C34 55.3(6) . .
C27 N5 C34 C33 177.1(5) . .
Zn2 N5 C34 C33 -24.0(7) . .
C27 N5 C34 C35 -3.1(8) . .
Zn2 N5 C34 C35 155.9(4) . .
C32 C33 C34 N5 177.6(5) . .
C26 C33 C34 N5 -4.7(7) . .
C32 C33 C34 C35 -2.3(7) . .
C26 C33 C34 C35 175.5(5) . .
C31 C30 C35 C29 -179.7(6) . .
C31 C30 C35 C34 -0.1(9) . .
C28 C29 C35 C30 -178.2(6) . .
C28 C29 C35 C34 2.2(10) . .
N5 C34 C35 C30 -178.2(5) . .
C33 C34 C35 C30 1.6(8) . .
N5 C34 C35 C29 1.4(8) . .
C33 C34 C35 C29 -178.8(5) . .
C3 N2 C37 C44 171.0(4) . .
C26 N2 C37 C44 48.9(5) . .
Zn2 N2 C37 C44 -75.7(4) . .
C45 N6 C38 C39 1.6(7) . .
Zn2 N6 C38 C39 -171.1(4) . .
N6 C38 C39 C40 -0.9(8) . .
C38 C39 C40 C46 0.8(7) . .
C47 O5 C42 C41 -8.4(9) . .
C47 O5 C42 C43 170.7(6) . .
C46 C41 C42 O5 -179.4(5) . .
C46 C41 C42 C43 1.5(8) . .
O5 C42 C43 C44 -179.7(5) . .
C41 C42 C43 C44 -0.5(8) . .
C42 C43 C44 C45 -0.2(8) . .
C42 C43 C44 C37 -175.9(5) . .
N2 C37 C44 C43 -129.9(5) . .
N2 C37 C44 C45 54.6(6) . .
C38 N6 C45 C46 -2.4(6) . .
Zn2 N6 C45 C46 168.9(3) . .
C38 N6 C45 C44 178.1(4) . .
Zn2 N6 C45 C44 -10.6(6) . .
C43 C44 C45 N6 179.5(4) . .
C37 C44 C45 N6 -5.1(7) . .
C43 C44 C45 C46 -0.1(7) . .
C37 C44 C45 C46 175.4(4) . .
C39 C40 C46 C45 -1.5(7) . .
C39 C40 C46 C41 179.3(5) . .
N6 C45 C46 C40 2.3(6) . .
C44 C45 C46 C40 -178.2(4) . .
N6 C45 C46 C41 -178.4(4) . .
C44 C45 C46 C41 1.1(7) . .
C42 C41 C46 C40 177.4(5) . .
C42 C41 C46 C45 -1.8(7) . .
C62 N7 C48 C49 -72.7(5) . .
C51 N7 C48 C49 163.1(4) . .
Zn3 N7 C48 C49 42.8(4) . .
Zn3 O6 C49 C50 126.6(3) . .
Zn4 O6 C49 C50 -35.0(4) . .
Zn3 O6 C49 C48 9.1(5) . .
Zn4 O6 C49 C48 -152.4(3) . .
N7 C48 C49 O6 -36.1(5) . .
N7 C48 C49 C50 -154.5(4) . .
C73 N8 C50 C49 78.2(5) . .
C84 N8 C50 C49 -159.7(4) . .
Zn4 N8 C50 C49 -36.4(5) . .
O6 C49 C50 N8 47.4(5) . .
C48 C49 C50 N8 167.6(4) . .
C48 N7 C51 C58 -47.6(5) . .
C62 N7 C51 C58 -170.9(4) . .
Zn3 N7 C51 C58 69.3(4) . .
C59 N9 C52 C53 1.5(8) . .
Zn3 N9 C52 C53 167.7(4) . .
N9 C52 C53 C54 -3.3(8) . .
C52 C53 C54 C60 2.5(8) . .
C60 C55 C56 O7 179.0(5) . .
C60 C55 C56 C57 -2.9(8) . .
C61 O7 C56 C55 4.0(9) . .
C61 O7 C56 C57 -174.2(5) . .
C55 C56 C57 C58 1.8(8) . .
O7 C56 C57 C58 -179.8(5) . .
C56 C57 C58 C59 -1.0(7) . .
C56 C57 C58 C51 177.8(5) . .
N7 C51 C58 C57 130.3(5) . .
N7 C51 C58 C59 -50.9(6) . .
C52 N9 C59 C60 0.9(7) . .
Zn3 N9 C59 C60 -163.0(4) . .
C52 N9 C59 C58 -178.5(4) . .
Zn3 N9 C59 C58 17.6(6) . .
C57 C58 C59 N9 -179.3(4) . .
C51 C58 C59 N9 2.0(7) . .
C57 C58 C59 C60 1.3(7) . .
C51 C58 C59 C60 -177.5(4) . .
C53 C54 C60 C59 -0.2(8) . .
C53 C54 C60 C55 -180.0(5) . .
N9 C59 C60 C54 -1.5(7) . .
C58 C59 C60 C54 177.9(5) . .
N9 C59 C60 C55 178.2(5) . .
C58 C59 C60 C55 -2.4(7) . .
C56 C55 C60 C54 -177.1(5) . .
C56 C55 C60 C59 3.2(8) . .
C48 N7 C62 C69 -174.9(4) . .
C51 N7 C62 C69 -49.2(5) . .
Zn3 N7 C62 C69 71.8(4) . .
C70 N10 C63 C64 2.3(7) . .
Zn3 N10 C63 C64 -177.3(4) . .
N10 C63 C64 C65 -0.8(7) . .
C63 C64 C65 C71 -2.5(7) . .
C71 C66 C67 O8 -179.9(5) . .
C71 C66 C67 C68 1.0(7) . .
C72 O8 C67 C66 -0.7(8) . .
C72 O8 C67 C68 178.4(5) . .
C66 C67 C68 C69 1.5(8) . .
O8 C67 C68 C69 -177.7(4) . .
C67 C68 C69 C70 -4.3(7) . .
C67 C68 C69 C62 171.3(4) . .
N7 C62 C69 C68 133.7(5) . .
N7 C62 C69 C70 -50.9(6) . .
C63 N10 C70 C69 179.5(4) . .
Zn3 N10 C70 C69 -0.9(6) . .
C63 N10 C70 C71 -0.5(6) . .
Zn3 N10 C70 C71 179.1(3) . .
C68 C69 C70 N10 -175.4(4) . .
C62 C69 C70 N10 9.3(7) . .
C68 C69 C70 C71 4.6(6) . .
C62 C69 C70 C71 -170.8(4) . .
C64 C65 C71 C66 -176.4(4) . .
C64 C65 C71 C70 4.2(7) . .
C67 C66 C71 C65 180.0(5) . .
C67 C66 C71 C70 -0.6(7) . .
N10 C70 C71 C65 -2.8(6) . .
C69 C70 C71 C65 177.3(4) . .
N10 C70 C71 C66 177.8(4) . .
C69 C70 C71 C66 -2.2(6) . .
C50 N8 C73 C80 169.9(4) . .
C84 N8 C73 C80 48.5(5) . .
Zn4 N8 C73 C80 -75.6(4) . .
C81 N11 C74 C75 0.3(9) . .
Zn4 N11 C74 C75 -166.6(5) . .
N11 C74 C75 C76 0.9(10) . .
C74 C75 C76 C82 -2.0(10) . .
C82 C77 C78 O9 179.9(5) . .
C82 C77 C78 C79 -1.4(7) . .
C83 O9 C78 C77 3.0(7) . .
C83 O9 C78 C79 -175.7(4) . .
C77 C78 C79 C80 -0.4(8) . .
O9 C78 C79 C80 178.4(4) . .
C78 C79 C80 C81 1.7(7) . .
C78 C79 C80 C73 -175.6(4) . .
N8 C73 C80 C79 -126.5(5) . .
N8 C73 C80 C81 56.3(6) . .
C74 N11 C81 C80 178.0(5) . .
Zn4 N11 C81 C80 -17.3(6) . .
C74 N11 C81 C82 -0.5(7) . .
Zn4 N11 C81 C82 164.2(4) . .
C79 C80 C81 N11 -179.7(4) . .
C73 C80 C81 N11 -2.5(7) . .
C79 C80 C81 C82 -1.2(7) . .
C73 C80 C81 C82 176.0(5) . .
C78 C77 C82 C76 -179.7(5) . .
C78 C77 C82 C81 1.9(8) . .
C75 C76 C82 C77 -176.7(6) . .
C75 C76 C82 C81 1.8(9) . .
N11 C81 C82 C77 178.0(5) . .
C80 C81 C82 C77 -0.5(7) . .
N11 C81 C82 C76 -0.6(7) . .
C80 C81 C82 C76 -179.1(5) . .
C50 N8 C84 C91 59.4(5) . .
C73 N8 C84 C91 -179.8(4) . .
Zn4 N8 C84 C91 -59.7(5) . .
C92 N12 C85 C86 1.0(8) . .
Zn4 N12 C85 C86 -158.1(4) . .
N12 C85 C86 C87 5.0(9) . .
C85 C86 C87 C93 -3.3(9) . .
C93 C88 C89 O10 176.7(6) . .
C93 C88 C89 C90 -5.0(11) . .
C94 O10 C89 C88 -6.5(13) . .
C94 O10 C89 C90 175.0(8) . .
C88 C89 C90 C91 5.1(10) . .
O10 C89 C90 C91 -176.4(6) . .
C89 C90 C91 C92 1.3(8) . .
C89 C90 C91 C84 -172.6(5) . .
N8 C84 C91 C90 -121.0(5) . .
N8 C84 C91 C92 65.3(6) . .
C85 N12 C92 C91 172.5(5) . .
Zn4 N12 C92 C91 -30.2(6) . .
C85 N12 C92 C93 -8.2(7) . .
Zn4 N12 C92 C93 149.1(4) . .
C90 C91 C92 N12 172.0(5) . .
C84 C91 C92 N12 -14.3(7) . .
C90 C91 C92 C93 -7.3(7) . .
C84 C91 C92 C93 166.4(5) . .
C86 C87 C93 C88 177.9(6) . .
C86 C87 C93 C92 -3.8(9) . .
C89 C88 C93 C87 177.2(7) . .
C89 C88 C93 C92 -1.2(10) . .
N12 C92 C93 C87 9.6(7) . .
C91 C92 C93 C87 -171.1(5) . .
N12 C92 C93 C88 -171.9(5) . .
C91 C92 C93 C88 7.4(8) . .
C98 O28 C95 C96 -4.8(14) . .
O28 C95 C96 C97 -6.9(17) . .
C95 C96 C97 C98 16.9(19) . .
C96 C97 C98 O28 -19.2(18) . .
C95 O28 C98 C97 16.2(15) . .
C103 O31 C100 C101 60(4) . .
O31 C100 C101 C102 -63(4) . .
C100 C101 C102 C103 33(3) . .
C101 C102 C103 O32 -77.0(17) . .
C101 C102 C103 O31 6(2) . .
C100 O31 C103 C102 -40(2) . .
C100 O31 C103 O32 44(2) . .
