#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:29:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179330 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/27/4322759.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_4322759
loop_
_publ_author_name
'Michael Ruf'
'Andrew M. Lawrence'
'Bruce C. Noll'
'Cortlandt G. Pierpont'
_publ_section_title
;
 Silicon and Zinc Coordination to Peripheral Catechol Sites of
 (2,3,9,10,16,17,23,24-Octahydroxyphthalocyaninato)nickel(II).
 Phthalocyanine Coordination Chemistry at the Edge
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1992
_journal_page_last               1999
_journal_paper_doi               10.1021/ic980036g
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        Dichloromethane/Acetonitrile
_chemical_formula_sum            'C199 H213.5 B4 Cl4 N36.5 Ni O8 Zn4'
_chemical_formula_weight         3749.79
_chemical_name_systematic
;
 Tetrakis[hydrotris(3-cumenyl-5-methyl-pyrazol-1-yl)borato-zink(II)-
 2,9,16,23-tetraoxo-3,10,17,24-tetrahydroxo-phtaloocyaninatonickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.238(9)
_cell_angle_beta                 116.276(8)
_cell_angle_gamma                95.711(8)
_cell_formula_units_Z            1
_cell_length_a                   18.099(3)
_cell_length_b                   18.415(4)
_cell_length_c                   18.466(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      0
_cell_volume                     5032.5(17)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      161(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35685
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1963
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.205
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         13881
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.202
_refine_ls_R_factor_all          0.1825
_refine_ls_R_factor_obs          0.1110
_refine_ls_shift/esd_max         0.740
_refine_ls_shift/esd_mean        0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2210P)²+1.2430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3601
_refine_ls_wR_factor_obs         0.2936
_reflns_number_observed          7612
_reflns_number_total             13924
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980036g_5.cif
_cod_data_source_block           ruf004
_cod_original_cell_volume        5032.3(16)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4322759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.5000 0.5000 0.5000 0.0342(4) Uani 1 d S .
N1 N 0.5604(4) 0.4354(4) 0.5524(4) 0.039(2) Uani 1 d . .
N2 N 0.5492(4) 0.4835(4) 0.4272(4) 0.034(2) Uani 1 d . .
N3 N 0.6373(4) 0.3977(4) 0.4721(5) 0.038(2) Uani 1 d . .
N4 N 0.4861(5) 0.5608(5) 0.3419(5) 0.047(2) Uani 1 d . .
C1 C 0.5571(6) 0.4147(5) 0.6168(6) 0.042(2) Uani 1 d . .
C2 C 0.6099(6) 0.3615(5) 0.6374(6) 0.043(2) Uani 1 d . .
C3 C 0.6262(7) 0.3258(6) 0.6968(6) 0.055(3) Uani 1 d . .
H3B H 0.6025(7) 0.3357(6) 0.7345(6) 0.067 Uiso 1 calc R .
C4 C 0.6788(6) 0.2748(6) 0.6994(6) 0.052(3) Uani 1 d . .
C5 C 0.7207(6) 0.2693(6) 0.6484(6) 0.049(3) Uani 1 d . .
C6 C 0.7066(6) 0.3078(5) 0.5916(6) 0.045(2) Uani 1 d . .
H6A H 0.7351(6) 0.3033(5) 0.5586(6) 0.054 Uiso 1 calc R .
C7 C 0.6487(6) 0.3533(5) 0.5853(6) 0.041(2) Uani 1 d . .
C8 C 0.6160(5) 0.3975(5) 0.5325(6) 0.034(2) Uani 1 d . .
C9 C 0.6037(6) 0.4370(5) 0.4239(6) 0.039(2) Uani 1 d . .
C10 C 0.6234(6) 0.4367(5) 0.3536(5) 0.038(2) Uani 1 d . .
C11 C 0.6714(6) 0.3975(5) 0.3232(6) 0.041(2) Uani 1 d . .
H11A H 0.7001(6) 0.3639(5) 0.3487(6) 0.049 Uiso 1 calc R .
C12 C 0.6772(6) 0.4077(5) 0.2552(6) 0.047(2) Uani 1 d . .
C13 C 0.6345(7) 0.4594(6) 0.2208(7) 0.058(3) Uani 1 d . .
C14 C 0.5841(7) 0.4987(6) 0.2484(7) 0.057(3) Uani 1 d . .
H14A H 0.5545(7) 0.5315(6) 0.2223(7) 0.069 Uiso 1 calc R .
C15 C 0.5807(6) 0.4858(5) 0.3184(6) 0.043(2) Uani 1 d . .
C16 C 0.5336(6) 0.5137(5) 0.3629(6) 0.045(2) Uani 1 d . .
Zn1 Zn 0.76241(8) 0.16390(8) 0.75137(9) 0.0656(5) Uani 1 d . .
O1 O 0.6954(5) 0.2369(4) 0.7524(5) 0.066(2) Uani 1 d . .
O2 O 0.7724(4) 0.2208(4) 0.6572(5) 0.062(2) Uani 1 d . .
H2 H 0.7849(4) 0.2112(4) 0.6171(5) 0.093 Uiso 1 calc R .
N101 N 0.8923(6) 0.1930(6) 0.8207(7) 0.086(3) Uani 1 d . .
N102 N 0.7500(7) 0.1001(6) 0.8292(7) 0.087(3) Uani 1 d . .
N103 N 0.7488(6) 0.0580(6) 0.6618(8) 0.076(3) Uani 1 d . .
N104 N 0.9233(7) 0.1306(6) 0.8281(8) 0.104(4) Uani 1 d . .
N105 N 0.8035(6) 0.0177(7) 0.6958(8) 0.078(3) Uani 1 d . .
N106 N 0.8078(8) 0.0561(6) 0.8415(7) 0.088(3) Uani 1 d . .
B1 B 0.8610(10) 0.0499(10) 0.7987(14) 0.104(7) Uani 1 d . .
H10H H 0.8953(10) 0.0121(10) 0.8135(14) 0.124 Uiso 1 calc R .
C101 C 1.0072(10) 0.1533(10) 0.8567(17) 0.172(11) Uani 1 d . .
C102 C 1.0290(8) 0.2295(10) 0.8666(16) 0.170(11) Uani 1 d . .
H10A H 1.0844(8) 0.2606(10) 0.8856(16) 0.204 Uiso 1 calc R .
C103 C 0.9553(8) 0.2529(8) 0.8437(10) 0.085(4) Uani 1 d . .
C104 C 1.0635(10) 0.0936(13) 0.8670(25) 0.330(25) Uani 1 d . .
H10B H 1.0289(10) 0.0425(13) 0.8554(25) 0.495 Uiso 1 calc R .
H10C H 1.1126(10) 0.1155(13) 0.9272(25) 0.495 Uiso 1 calc R .
H10D H 1.0842(10) 0.0855(13) 0.8250(25) 0.495 Uiso 1 calc R .
C105 C 0.9417(8) 0.3304(7) 0.8386(9) 0.078(4) Uani 1 d . .
C106 C 0.9794(9) 0.3706(9) 0.8088(13) 0.117(6) Uani 1 d . .
H10E H 1.0161(9) 0.3493(9) 0.7892(13) 0.140 Uiso 1 calc R .
C107 C 0.9655(10) 0.4439(9) 0.8063(12) 0.113(5) Uani 1 d . .
H10F H 0.9953(10) 0.4719(9) 0.7874(12) 0.135 Uiso 1 calc R .
C108 C 0.9103(9) 0.4769(8) 0.8303(9) 0.082(4) Uani 1 d . .
C109 C 0.8740(8) 0.4350(7) 0.8643(8) 0.074(3) Uani 1 d . .
H10G H 0.8391(8) 0.4571(7) 0.8861(8) 0.088 Uiso 1 calc R .
C110 C 0.8870(8) 0.3644(8) 0.8671(8) 0.080(4) Uani 1 d . .
H11B H 0.8592(8) 0.3373(8) 0.8883(8) 0.096 Uiso 1 calc R .
C111 C 0.8967(9) 0.5537(8) 0.8260(10) 0.088(4) Uani 1 d . .
H11C H 0.9336(9) 0.5727(8) 0.8046(10) 0.105 Uiso 1 calc R .
C112 C 0.9220(13) 0.6179(9) 0.9140(11) 0.140(7) Uani 1 d . .
H11D H 0.9115(13) 0.6670(9) 0.9065(11) 0.210 Uiso 1 calc R .
H11E H 0.9831(13) 0.6279(9) 0.9550(11) 0.210 Uiso 1 calc R .
H11F H 0.8879(13) 0.6006(9) 0.9376(11) 0.210 Uiso 1 calc R .
C113 C 0.8026(10) 0.5430(8) 0.7585(10) 0.096(4) Uani 1 d . .
H11G H 0.7954(10) 0.5946(8) 0.7568(10) 0.144 Uiso 1 calc R .
H11H H 0.7643(10) 0.5218(8) 0.7760(10) 0.144 Uiso 1 calc R .
H11I H 0.7885(10) 0.5057(8) 0.7000(10) 0.144 Uiso 1 calc R .
C114 C 0.8040(12) 0.0180(9) 0.8890(10) 0.101(6) Uani 1 d . .
C115 C 0.7420(13) 0.0369(9) 0.9108(9) 0.119(7) Uani 1 d . .
H11J H 0.7262(13) 0.0187(9) 0.9461(9) 0.143 Uiso 1 calc R .
C116 C 0.7061(10) 0.0900(7) 0.8692(8) 0.084(4) Uani 1 d . .
C117 C 0.8570(11) -0.0385(8) 0.9142(11) 0.155(9) Uani 1 d . .
H11K H 0.8960(11) -0.0409(8) 0.8904(11) 0.233 Uiso 1 calc R .
H11L H 0.8186(11) -0.0919(8) 0.8899(11) 0.233 Uiso 1 calc R .
H11M H 0.8906(11) -0.0192(8) 0.9785(11) 0.233 Uiso 1 calc R .
C118 C 0.6354(10) 0.1231(8) 0.8649(9) 0.087(4) Uani 1 d . .
C119 C 0.6187(17) 0.1347(12) 0.9313(11) 0.148(8) Uani 1 d . .
H11N H 0.6526(17) 0.1244(12) 0.9815(11) 0.178 Uiso 1 calc R .
C120 C 0.5443(24) 0.1646(17) 0.9194(19) 0.199(14) Uani 1 d . .
H12A H 0.5274(24) 0.1711(17) 0.9624(19) 0.239 Uiso 1 calc R .
C121 C 0.5005(16) 0.1826(12) 0.8545(16) 0.135(7) Uani 1 d . .
C122 C 0.5185(12) 0.1714(12) 0.7929(13) 0.126(6) Uani 1 d . .
H12B H 0.4852(12) 0.1849(12) 0.7451(13) 0.151 Uiso 1 calc R .
C123 C 0.5888(10) 0.1385(10) 0.7943(9) 0.107(5) Uani 1 d . .
H12C H 0.6010(10) 0.1285(10) 0.7476(9) 0.129 Uiso 1 calc R .
C124 C 0.4193(23) 0.2147(20) 0.8489(26) 0.255(20) Uani 1 d . .
H12K H 0.4039(23) 0.2149(20) 0.7899(26) 0.306 Uiso 1 calc R .
C125 C 0.4479(22) 0.3023(19) 0.8895(24) 0.287(20) Uani 1 d . .
H12D H 0.5094(22) 0.3205(19) 0.9108(24) 0.431 Uiso 1 calc R .
H12E H 0.4376(22) 0.3215(19) 0.9391(24) 0.431 Uiso 1 calc R .
H12F H 0.4159(22) 0.3231(19) 0.8458(24) 0.431 Uiso 1 calc R .
C126 C 0.3584(27) 0.1666(36) 0.8187(57) 0.580(73) Uani 1 d . .
H12G H 0.3677(27) 0.1144(36) 0.7975(57) 0.871 Uiso 1 calc R .
H12H H 0.3127(27) 0.1736(36) 0.7692(57) 0.871 Uiso 1 calc R .
H12I H 0.3415(27) 0.1699(36) 0.8631(57) 0.871 Uiso 1 calc R .
C127 C 0.7907(9) -0.0498(10) 0.6300(13) 0.098(5) Uani 1 d . .
C128 C 0.7318(10) -0.0509(8) 0.5530(12) 0.098(4) Uani 1 d . .
H12J H 0.7142(10) -0.0886(8) 0.4956(12) 0.117 Uiso 1 calc R .
C129 C 0.7014(8) 0.0153(8) 0.5744(10) 0.071(3) Uani 1 d . .
C130 C 0.8405(11) -0.1122(10) 0.6421(15) 0.148(8) Uani 1 d . .
H13A H 0.8800(11) -0.0970(10) 0.7050(15) 0.222 Uiso 1 calc R .
H13B H 0.8732(11) -0.1149(10) 0.6114(15) 0.222 Uiso 1 calc R .
H13C H 0.8000(11) -0.1644(10) 0.6176(15) 0.222 Uiso 1 calc R .
C131 C 0.6336(7) 0.0397(7) 0.5132(8) 0.070(3) Uani 1 d . .
C132 C 0.6157(9) 0.0169(10) 0.4253(9) 0.101(5) Uani 1 d . .
H13D H 0.6447(9) -0.0171(10) 0.4050(9) 0.121 Uiso 1 calc R .
C133 C 0.5605(10) 0.0416(9) 0.3722(11) 0.098(5) Uani 1 d . .
H13E H 0.5506(10) 0.0253(9) 0.3138(11) 0.118 Uiso 1 calc R .
C134 C 0.5164(8) 0.0891(8) 0.3958(7) 0.074(3) Uani 1 d . .
C135 C 0.5291(7) 0.1122(8) 0.4846(9) 0.082(4) Uani 1 d . .
H13F H 0.4977(7) 0.1442(8) 0.5033(9) 0.099 Uiso 1 calc R .
C136 C 0.5891(7) 0.0854(7) 0.5401(8) 0.069(3) Uani 1 d . .
H13G H 0.5992(7) 0.0993(7) 0.5984(8) 0.083 Uiso 1 calc R .
C137 C 0.4537(9) 0.1227(9) 0.3353(10) 0.096(4) Uani 1 d . .
H13H H 0.4456(9) 0.0953(9) 0.2751(10) 0.116 Uiso 1 calc R .
C138 C 0.4908(10) 0.2093(9) 0.3646(10) 0.124(6) Uani 1 d . .
H13I H 0.5478(10) 0.2186(9) 0.3704(10) 0.185 Uiso 1 calc R .
H13J H 0.4957(10) 0.2385(9) 0.4217(10) 0.185 Uiso 1 calc R .
H13K H 0.4533(10) 0.2279(9) 0.3210(10) 0.185 Uiso 1 calc R .
C139 C 0.3671(8) 0.1098(9) 0.3264(10) 0.093(4) Uani 1 d . .
H13L H 0.3420(8) 0.0529(9) 0.3073(10) 0.140 Uiso 1 calc R .
H13M H 0.3302(8) 0.1286(9) 0.2827(10) 0.140 Uiso 1 calc R .
H13N H 0.3722(8) 0.1395(9) 0.3834(10) 0.140 Uiso 1 calc R .
Zn2 Zn 0.76385(7) 0.28699(7) 0.21629(7) 0.0501(4) Uani 1 d . .
O3 O 0.7202(4) 0.3747(4) 0.2169(4) 0.053(2) Uani 1 d . .
O4 O 0.6411(6) 0.4674(5) 0.1517(5) 0.084(3) Uani 1 d . .
H4 H 0.6457(98) 0.5162(82) 0.1571(55) 0.125 Uiso 1 calc R .
N201 N 0.6942(5) 0.1702(5) 0.1673(5) 0.053(2) Uani 1 d . .
N202 N 0.8214(6) 0.2588(5) 0.1435(6) 0.064(2) Uani 1 d . .
N203 N 0.8600(5) 0.2798(5) 0.3234(6) 0.059(2) Uani 1 d . .
N204 N 0.7456(6) 0.1199(5) 0.1625(6) 0.057(2) Uani 1 d . .
N205 N 0.8603(5) 0.2001(6) 0.1547(6) 0.064(2) Uani 1 d . .
N206 N 0.8799(6) 0.2073(5) 0.3017(6) 0.067(3) Uani 1 d . .
B2 B 0.8445(9) 0.1534(9) 0.2054(10) 0.071(4) Uani 1 d . .
H20I H 0.8715(9) 0.1086(9) 0.2013(10) 0.085 Uiso 1 calc R .
C201 C 0.6991(7) 0.0448(7) 0.1247(7) 0.058(3) Uani 1 d . .
C202 C 0.6156(8) 0.0444(7) 0.1050(7) 0.063(3) Uani 1 d . .
H20A H 0.5683(8) -0.0009(7) 0.0792(7) 0.076 Uiso 1 calc R .
C203 C 0.6151(6) 0.1244(6) 0.1308(6) 0.045(2) Uani 1 d . .
C204 C 0.7335(8) -0.0258(7) 0.1073(8) 0.077(4) Uani 1 d . .
H20B H 0.7948(8) -0.0074(7) 0.1281(8) 0.115 Uiso 1 calc R .
H20C H 0.7028(8) -0.0588(7) 0.0439(8) 0.115 Uiso 1 calc R .
H20D H 0.7253(8) -0.0574(7) 0.1385(8) 0.115 Uiso 1 calc R .
C205 C 0.5439(6) 0.1575(6) 0.1294(6) 0.050(3) Uani 1 d . .
C206 C 0.4785(7) 0.1148(6) 0.1327(7) 0.056(3) Uani 1 d . .
H20E H 0.4792(7) 0.0638(6) 0.1343(7) 0.067 Uiso 1 calc R .
C207 C 0.4120(7) 0.1461(7) 0.1337(7) 0.066(3) Uani 1 d . .
H20F H 0.3677(7) 0.1160(7) 0.1356(7) 0.079 Uiso 1 calc R .
C208 C 0.4094(7) 0.2206(7) 0.1319(8) 0.065(3) Uani 1 d . .
C209 C 0.4747(7) 0.2637(7) 0.1305(8) 0.065(3) Uani 1 d . .
H20G H 0.4755(7) 0.3158(7) 0.1318(8) 0.078 Uiso 1 calc R .
C210 C 0.5410(7) 0.2303(6) 0.1270(7) 0.058(3) Uani 1 d . .
H21A H 0.5844(7) 0.2594(6) 0.1230(7) 0.069 Uiso 1 calc R .
C211 C 0.3368(8) 0.2529(8) 0.1356(11) 0.092(4) Uani 1 d . .
H21B H 0.3105(8) 0.2175(8) 0.1545(11) 0.110 Uiso 1 calc R .
C212 C 0.2713(15) 0.2428(17) 0.0549(14) 0.266(19) Uani 1 d . .
H21C H 0.2555(15) 0.1880(17) 0.0128(14) 0.398 Uiso 1 calc R .
H21D H 0.2900(15) 0.2798(17) 0.0341(14) 0.398 Uiso 1 calc R .
H21E H 0.2215(15) 0.2535(17) 0.0602(14) 0.398 Uiso 1 calc R .
C213 C 0.3672(11) 0.3313(10) 0.2055(13) 0.137(7) Uani 1 d . .
H21F H 0.4137(11) 0.3319(10) 0.2600(13) 0.206 Uiso 1 calc R .
H21G H 0.3200(11) 0.3440(10) 0.2149(13) 0.206 Uiso 1 calc R .
H21H H 0.3886(11) 0.3709(10) 0.1891(13) 0.206 Uiso 1 calc R .
C214 C 0.9042(7) 0.1894(7) 0.1100(7) 0.066(3) Uani 1 d . .
C215 C 0.8909(7) 0.2420(8) 0.0700(8) 0.074(3) Uani 1 d . .
H21I H 0.9142(7) 0.2487(8) 0.0346(8) 0.089 Uiso 1 calc R .
C216 C 0.8387(7) 0.2833(6) 0.0892(7) 0.056(3) Uani 1 d . .
C217 C 0.9566(9) 0.1325(9) 0.1128(9) 0.101(5) Uani 1 d . .
H21J H 0.9515(9) 0.1041(9) 0.1480(9) 0.152 Uiso 1 calc R .
H21K H 1.0168(9) 0.1616(9) 0.1395(9) 0.152 Uiso 1 calc R .
H21L H 0.9362(9) 0.0941(9) 0.0527(9) 0.152 Uiso 1 calc R .
C218 C 0.8049(7) 0.3446(7) 0.0615(8) 0.061(3) Uani 1 d . .
C219 C 0.7671(12) 0.3255(12) -0.0234(11) 0.068(6) Uani 0.630(13) d P 1
H21M H 0.7621(12) 0.2756(12) -0.0637(11) 0.082 Uiso 0.630(13) calc PR 1
C220 C 0.7364(16) 0.3809(17) -0.0492(15) 0.102(8) Uani 0.630(13) d P 1
H22A H 0.7091(16) 0.3673(17) -0.1109(15) 0.122 Uiso 0.630(13) calc PR 1
C221 C 0.7386(12) 0.4606(10) 0.0041(11) 0.097(5) Uani 1 d . .
C222 C 0.7881(13) 0.4753(13) 0.0986(14) 0.082(7) Uani 0.630(13) d P 1
H22B H 0.7989(13) 0.5258(13) 0.1420(14) 0.098 Uiso 0.630(13) calc PR 1
C223 C 0.8194(11) 0.4156(12) 0.1253(15) 0.071(6) Uani 0.630(13) d P 1
H22C H 0.8496(11) 0.4245(12) 0.1859(15) 0.085 Uiso 0.630(13) calc PR 1
C19A C 0.7119(22) 0.3391(17) 0.0203(19) 0.063(9) Uani 0.370(13) d P 2
H19A H 0.6733(22) 0.2933(17) 0.0102(19) 0.076 Uiso 0.370(13) calc PR 2
C20A C 0.6773(26) 0.4006(23) -0.0054(21) 0.085(13) Uani 0.370(13) d P 2
H20H H 0.6188(26) 0.4000(23) -0.0265(21) 0.102 Uiso 0.370(13) calc PR 2
C22A C 0.8251(25) 0.4682(21) 0.0420(21) 0.072(10) Uani 0.370(13) d P 2
H22D H 0.8650(25) 0.5118(21) 0.0502(21) 0.086 Uiso 0.370(13) calc PR 2
C23A C 0.8471(23) 0.4135(17) 0.0648(20) 0.062(10) Uani 0.370(13) d P 2
H23A H 0.9073(23) 0.4208(17) 0.0906(20) 0.075 Uiso 0.370(13) calc PR 2
C224 C 0.6969(16) 0.5208(11) -0.0272(12) 0.145(8) Uani 1 d D .
H224 H 0.6697(16) 0.4897(11) -0.0921(12) 0.174 Uiso 1 calc R 1
C225 C 0.6168(26) 0.5319(27) -0.0236(34) 0.178(10) Uani 0.50 d PD 1
H22E H 0.5801(26) 0.4801(27) -0.0396(34) 0.267 Uiso 0.50 calc PR 1
H22F H 0.5855(26) 0.5551(27) -0.0652(34) 0.267 Uiso 0.50 calc PR 1
H22G H 0.6327(26) 0.5675(27) 0.0362(34) 0.267 Uiso 0.50 calc PR 1
C226 C 0.7706(22) 0.5788(25) -0.0144(32) 0.178(10) Uani 0.50 d PD 1
H22H H 0.7506(22) 0.6213(25) -0.0320(32) 0.267 Uiso 0.50 calc PR 1
H22I H 0.7937(22) 0.5510(25) -0.0506(32) 0.267 Uiso 0.50 calc PR 1
H22J H 0.8156(22) 0.6019(25) 0.0478(32) 0.267 Uiso 0.50 calc PR 1
C25A C 0.6422(27) 0.4950(21) -0.1253(20) 0.178(10) Uani 0.50 d PD 2
H25A H 0.6450(27) 0.4420(21) -0.1555(20) 0.267 Uiso 0.50 calc PR 2
H25B H 0.6635(27) 0.5330(21) -0.1435(20) 0.267 Uiso 0.50 calc PR 2
H25C H 0.5826(27) 0.4931(21) -0.1407(20) 0.267 Uiso 0.50 calc PR 2
C26A C 0.7181(30) 0.5967(20) 0.0490(22) 0.178(10) Uani 0.50 d PD 2
H26A H 0.7563(30) 0.5928(20) 0.1044(22) 0.267 Uiso 0.50 calc PR 2
H26B H 0.6652(30) 0.6053(20) 0.0480(22) 0.267 Uiso 0.50 calc PR 2
H26C H 0.7468(30) 0.6415(20) 0.0442(22) 0.267 Uiso 0.50 calc PR 2
C227 C 0.9304(7) 0.1983(9) 0.3760(9) 0.073(3) Uani 1 d . .
C228 C 0.9428(8) 0.2633(9) 0.4455(9) 0.081(4) Uani 1 d . .
H22K H 0.9747(8) 0.2723(9) 0.5060(9) 0.098 Uiso 1 calc R .
C229 C 0.8995(7) 0.3147(7) 0.4112(8) 0.062(3) Uani 1 d . .
C230 C 0.9620(9) 0.1249(9) 0.3746(10) 0.107(5) Uani 1 d . .
H23B H 0.9417(9) 0.0891(9) 0.3135(10) 0.161 Uiso 1 calc R .
H23C H 0.9399(9) 0.0973(9) 0.4015(10) 0.161 Uiso 1 calc R .
H23D H 1.0249(9) 0.1408(9) 0.4078(10) 0.161 Uiso 1 calc R .
C231 C 0.8908(6) 0.3893(8) 0.4536(7) 0.062(3) Uani 1 d . .
C232 C 0.8788(8) 0.4046(10) 0.5290(8) 0.088(4) Uani 1 d . .
H23E H 0.8791(8) 0.3645(10) 0.5513(8) 0.106 Uiso 1 calc R .
C233 C 0.8673(9) 0.4734(12) 0.5682(10) 0.105(5) Uani 1 d . .
H23F H 0.8571(9) 0.4797(12) 0.6157(10) 0.126 Uiso 1 calc R .
C234 C 0.8696(7) 0.5359(9) 0.5420(9) 0.087(4) Uani 1 d . .
C235 C 0.8813(7) 0.5245(8) 0.4656(8) 0.078(4) Uani 1 d . .
H23G H 0.8819(7) 0.5648(8) 0.4437(8) 0.093 Uiso 1 calc R .
C236 C 0.8915(7) 0.4510(8) 0.4275(8) 0.076(4) Uani 1 d . .
H23I H 0.8999(7) 0.4429(8) 0.3786(8) 0.091 Uiso 1 calc R .
C237 C 0.8558(8) 0.6122(10) 0.5830(10) 0.110(6) Uani 1 d . .
H23J H 0.8232(8) 0.5915(10) 0.6076(10) 0.132 Uiso 1 calc R .
C238 C 0.9336(10) 0.6653(9) 0.6702(9) 0.113(5) Uani 1 d . .
H23K H 0.9707(10) 0.6332(9) 0.6930(9) 0.170 Uiso 1 calc R .
H23L H 0.9155(10) 0.6915(9) 0.7120(9) 0.170 Uiso 1 calc R .
H23M H 0.9653(10) 0.7056(9) 0.6623(9) 0.170 Uiso 1 calc R .
C239 C 0.8038(22) 0.6404(14) 0.5440(16) 0.344(30) Uani 1 d . .
H23N H 0.8069(22) 0.6910(14) 0.5853(16) 0.516 Uiso 1 calc R .
H23O H 0.7465(22) 0.6037(14) 0.5144(16) 0.516 Uiso 1 calc R .
H23P H 0.8151(22) 0.6498(14) 0.5000(16) 0.516 Uiso 1 calc R .
N5 N 0.7990(12) 0.7650(10) 0.7535(13) 0.112(5) Uani 0.75 d PDU .
C17 C 0.7371(14) 0.7185(13) 0.6887(14) 0.101(6) Uani 0.75 d PDU .
C18 C 0.6676(13) 0.6599(13) 0.6253(16) 0.142(9) Uani 0.75 d PDU .
H18A H 0.6532(13) 0.6620(13) 0.5684(16) 0.214 Uiso 0.75 calc PR .
H18B H 0.6196(13) 0.6657(13) 0.6360(16) 0.214 Uiso 0.75 calc PR .
H18C H 0.6785(13) 0.6087(13) 0.6248(16) 0.214 Uiso 0.75 calc PR .
N6 N 0.8009(14) 0.1817(11) 0.5146(12) 0.127(7) Uani 0.75 d PDU 1
C19 C 0.7554(17) 0.1709(18) 0.4361(16) 0.160(11) Uani 0.75 d PDU 1
C20 C 0.7174(11) 0.1499(16) 0.3527(9) 0.146(10) Uani 0.75 d PDU 1
H20M H 0.7437(11) 0.1887(16) 0.3389(9) 0.220 Uiso 0.75 calc PR 1
H20N H 0.6565(11) 0.1474(16) 0.3304(9) 0.220 Uiso 0.75 calc PR 1
H20O H 0.7226(11) 0.0973(16) 0.3249(9) 0.220 Uiso 0.75 calc PR 1
N7 N 1.0388(29) 0.0799(31) 0.7045(30) 0.135(20) Uani 0.25 d PDU .
C21 C 0.9695(38) 0.0774(36) 0.6423(43) 0.161(32) Uani 0.25 d PDU .
C22 C 0.9132(17) 0.1181(16) 0.6166(15) 0.161(30) Uani 0.25 d PDU .
H22O H 0.8654(17) 0.0849(16) 0.5572(15) 0.242 Uiso 0.25 calc PR .
H22P H 0.9414(17) 0.1661(16) 0.6162(15) 0.242 Uiso 0.25 calc PR .
H22Q H 0.8913(17) 0.1333(16) 0.6575(15) 0.242 Uiso 0.25 calc PR .
N8 N 0.3015(17) 0.2715(16) 0.6401(15) 0.128(13) Uani 0.50 d PRDU 1
C23 C 0.3660(17) 0.2801(16) 0.6313(15) 0.211(16) Uani 0.75 d PRDU .
H23Q H 0.4110(17) 0.3021(16) 0.6943(15) 0.253 Uiso 0.25 calc PR 1
H23R H 0.3619(17) 0.3275(16) 0.6169(15) 0.253 Uiso 0.25 calc PR 1
C24 C 0.4117(25) 0.2529(31) 0.5968(35) 0.178(23) Uani 0.50 d PDU 1
H24A H 0.4682(25) 0.2570(31) 0.6437(35) 0.267 Uiso 0.50 calc PR 1
H24B H 0.4188(25) 0.2843(31) 0.5650(35) 0.267 Uiso 0.50 calc PR 1
H24C H 0.3826(25) 0.1971(31) 0.5559(35) 0.267 Uiso 0.50 calc PR 1
C25 C 0.8077(66) -0.0660(45) 0.3403(29) 0.254(56) Uani 0.25 d PDU 2
H25F H 0.7624(66) -0.1170(45) 0.3105(29) 0.305 Uiso 0.25 calc PR 2
H25G H 0.8406(66) -0.0700(45) 0.3090(29) 0.305 Uiso 0.25 calc PR 2
Cl1 Cl 0.7575(20) 0.0136(26) 0.3318(20) 0.306(21) Uani 0.25 d PDU 2
Cl2 Cl 0.8781(17) -0.0523(19) 0.4512(19) 0.205(11) Uani 0.25 d PDU 2
C26 C 0.8251(34) 0.6530(27) 0.3025(36) 0.093(17) Uani 0.25 d PDU 1
H26D H 0.8427(34) 0.6896(27) 0.3632(36) 0.111 Uiso 0.25 calc PR 1
H26E H 0.7645(34) 0.6225(27) 0.2743(36) 0.111 Uiso 0.25 calc PR 1
Cl3 Cl 0.8889(22) 0.5855(18) 0.3084(27) 0.143(13) Uani 0.25 d PDU 1
Cl4 Cl 0.8320(12) 0.7116(11) 0.2425(18) 0.148(8) Uani 0.25 d PDU 1
Cl5 Cl 0.3770(11) 0.2480(11) 0.5335(16) 0.140(9) Uani 0.25 d PDU 2
Cl6 Cl 0.2586(23) 0.2484(25) 0.6075(25) 0.202(16) Uani 0.25 d PDU 2
C27 C 0.8662(40) 0.7056(31) 0.3180(46) 0.111(22) Uani 0.25 d PDU 3
H27A H 0.8413(40) 0.7081(31) 0.2594(46) 0.134 Uiso 0.25 calc PR 3
H27B H 0.9148(40) 0.7540(31) 0.3607(46) 0.134 Uiso 0.25 calc PR 3
Cl7 Cl 0.9047(18) 0.6189(19) 0.3133(18) 0.130(10) Uani 0.25 d PDU 3
Cl8 Cl 0.7853(44) 0.7035(39) 0.3509(49) 0.461(41) Uani 0.25 d PDU 3
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
N2 Ni N2 179.997(3) 2_666 . ?
N2 Ni N1 90.5(3) 2_666 . ?
N2 Ni N1 89.5(3) . . ?
N2 Ni N1 89.5(3) 2_666 2_666 ?
N2 Ni N1 90.5(3) . 2_666 ?
N1 Ni N1 179.996(2) . 2_666 ?
C1 N1 C8 105.7(6) . . ?
C1 N1 Ni 127.2(6) . . ?
C8 N1 Ni 127.0(5) . . ?
C9 N2 C16 106.8(6) . . ?
C9 N2 Ni 127.2(5) . . ?
C16 N2 Ni 125.9(5) . . ?
C9 N3 C8 118.9(7) . . ?
C16 N4 C1 120.2(7) . 2_666 ?
N4 C1 N1 127.1(7) 2_666 . ?
N4 C1 C2 122.0(7) 2_666 . ?
N1 C1 C2 110.9(7) . . ?
C3 C2 C7 123.0(8) . . ?
C3 C2 C1 131.4(8) . . ?
C7 C2 C1 105.5(7) . . ?
C2 C3 C4 117.8(8) . . ?
O1 C4 C3 121.3(8) . . ?
O1 C4 C5 119.9(8) . . ?
C3 C4 C5 118.5(8) . . ?
O2 C5 C6 122.6(8) . . ?
O2 C5 C4 114.4(8) . . ?
C6 C5 C4 122.9(8) . . ?
C5 C6 C7 117.1(8) . . ?
C6 C7 C2 120.3(7) . . ?
C6 C7 C8 132.8(8) . . ?
C2 C7 C8 107.0(7) . . ?
N3 C8 N1 127.9(7) . . ?
N3 C8 C7 121.3(7) . . ?
N1 C8 C7 110.8(7) . . ?
N3 C9 N2 129.4(8) . . ?
N3 C9 C10 120.8(7) . . ?
N2 C9 C10 109.8(7) . . ?
C15 C10 C11 122.6(8) . . ?
C15 C10 C9 105.7(7) . . ?
C11 C10 C9 131.7(8) . . ?
C12 C11 C10 118.8(8) . . ?
O3 C12 C11 127.3(9) . . ?
O3 C12 C13 114.6(8) . . ?
C11 C12 C13 118.1(8) . . ?
O4 C13 C14 118.8(9) . . ?
O4 C13 C12 116.3(8) . . ?
C14 C13 C12 124.8(8) . . ?
C13 C14 C15 114.4(8) . . ?
C10 C15 C14 121.3(8) . . ?
C10 C15 C16 107.9(7) . . ?
C14 C15 C16 130.8(8) . . ?
N4 C16 N2 129.0(8) . . ?
N4 C16 C15 121.3(8) . . ?
N2 C16 C15 109.7(7) . . ?
O1 Zn1 N101 125.4(4) . . ?
O1 Zn1 N103 135.2(4) . . ?
N101 Zn1 N103 94.9(4) . . ?
O1 Zn1 N102 107.0(4) . . ?
N101 Zn1 N102 92.2(4) . . ?
N103 Zn1 N102 88.0(4) . . ?
C4 O1 Zn1 121.0(6) . . ?
C103 N101 N104 108.8(10) . . ?
C103 N101 Zn1 135.4(7) . . ?
N104 N101 Zn1 113.7(8) . . ?
C116 N102 N106 109.8(11) . . ?
C116 N102 Zn1 141.7(9) . . ?
N106 N102 Zn1 108.5(9) . . ?
C129 N103 N105 107.4(11) . . ?
C129 N103 Zn1 138.1(7) . . ?
N105 N103 Zn1 114.4(9) . . ?
C101 N104 N101 107.6(10) . . ?
C101 N104 B1 132.7(11) . . ?
N101 N104 B1 119.5(11) . . ?
N103 N105 C127 109.1(12) . . ?
N103 N105 B1 118.4(12) . . ?
C127 N105 B1 132.2(11) . . ?
C114 N106 N102 110.9(15) . . ?
C114 N106 B1 126.5(14) . . ?
N102 N106 B1 122.4(10) . . ?
N106 B1 N104 113.2(15) . . ?
N106 B1 N105 111.2(11) . . ?
N104 B1 N105 106.3(13) . . ?
N104 C101 C102 108.9(11) . . ?
N104 C101 C104 121.7(13) . . ?
C102 C101 C104 129.2(15) . . ?
C101 C102 C103 106.1(13) . . ?
N101 C103 C102 108.7(11) . . ?
N101 C103 C105 122.5(11) . . ?
C102 C103 C105 128.7(13) . . ?
C106 C105 C110 117.6(11) . . ?
C106 C105 C103 123.1(13) . . ?
C110 C105 C103 119.3(12) . . ?
C105 C106 C107 121.0(13) . . ?
C108 C107 C106 122.7(14) . . ?
C107 C108 C109 114.9(12) . . ?
C107 C108 C111 121.1(12) . . ?
C109 C108 C111 123.8(12) . . ?
C110 C109 C108 122.7(12) . . ?
C109 C110 C105 120.8(12) . . ?
C108 C111 C112 113.7(12) . . ?
C108 C111 C113 111.1(12) . . ?
C112 C111 C113 109.8(13) . . ?
N106 C114 C115 107.6(15) . . ?
N106 C114 C117 125.9(19) . . ?
C115 C114 C117 126.5(15) . . ?
C114 C115 C116 106.9(14) . . ?
N102 C116 C118 125.0(11) . . ?
N102 C116 C115 104.7(16) . . ?
C118 C116 C115 130.2(15) . . ?
C119 C118 C123 123.4(19) . . ?
C119 C118 C116 118.0(17) . . ?
C123 C118 C116 118.6(14) . . ?
C118 C119 C120 114.2(19) . . ?
C121 C120 C119 123.9(23) . . ?
C122 C121 C120 120.2(26) . . ?
C122 C121 C124 120.7(26) . . ?
C120 C121 C124 118.9(28) . . ?
C121 C122 C123 121.7(19) . . ?
C118 C123 C122 116.5(15) . . ?
C126 C124 C125 137.1(42) . . ?
C126 C124 C121 114.5(40) . . ?
C125 C124 C121 108.3(26) . . ?
C128 C127 N105 108.9(12) . . ?
C128 C127 C130 126.1(17) . . ?
N105 C127 C130 124.9(16) . . ?
C127 C128 C129 105.9(14) . . ?
N103 C129 C128 108.4(12) . . ?
N103 C129 C131 124.0(11) . . ?
C128 C129 C131 127.5(14) . . ?
C136 C131 C132 118.7(12) . . ?
C136 C131 C129 121.3(11) . . ?
C132 C131 C129 120.0(12) . . ?
C133 C132 C131 121.0(15) . . ?
C132 C133 C134 123.1(15) . . ?
C133 C134 C135 118.7(11) . . ?
C133 C134 C137 124.0(13) . . ?
C135 C134 C137 117.2(12) . . ?
C136 C135 C134 116.8(12) . . ?
C131 C136 C135 121.5(12) . . ?
C139 C137 C138 108.7(13) . . ?
C139 C137 C134 115.3(11) . . ?
C138 C137 C134 110.8(12) . . ?
O3 Zn2 N202 116.5(3) . . ?
O3 Zn2 N203 125.0(3) . . ?
N202 Zn2 N203 94.0(4) . . ?
O3 Zn2 N201 126.6(3) . . ?
N202 Zn2 N201 92.9(3) . . ?
N203 Zn2 N201 93.4(3) . . ?
C12 O3 Zn2 132.0(6) . . ?
C203 N201 N204 107.1(8) . . ?
C203 N201 Zn2 142.4(6) . . ?
N204 N201 Zn2 110.1(6) . . ?
C216 N202 N205 107.4(8) . . ?
C216 N202 Zn2 139.6(7) . . ?
N205 N202 Zn2 112.8(6) . . ?
C229 N203 N206 107.1(9) . . ?
C229 N203 Zn2 139.4(8) . . ?
N206 N203 Zn2 111.7(7) . . ?
C201 N204 N201 109.9(8) . . ?
C201 N204 B2 128.6(9) . . ?
N201 N204 B2 121.2(9) . . ?
C214 N205 N202 109.4(9) . . ?
C214 N205 B2 130.3(10) . . ?
N202 N205 B2 120.0(8) . . ?
C227 N206 N203 109.4(10) . . ?
C227 N206 B2 130.8(10) . . ?
N203 N206 B2 119.8(9) . . ?
N206 B2 N205 111.3(11) . . ?
N206 B2 N204 107.9(9) . . ?
N205 B2 N204 107.9(9) . . ?
N204 C201 C202 107.9(9) . . ?
N204 C201 C204 124.5(10) . . ?
C202 C201 C204 127.6(11) . . ?
C201 C202 C203 106.0(10) . . ?
N201 C203 C202 109.0(9) . . ?
N201 C203 C205 122.3(9) . . ?
C202 C203 C205 128.3(10) . . ?
C210 C205 C206 118.4(9) . . ?
C210 C205 C203 121.8(9) . . ?
C206 C205 C203 119.8(9) . . ?
C207 C206 C205 120.5(10) . . ?
C206 C207 C208 121.1(10) . . ?
C209 C208 C207 118.6(10) . . ?
C209 C208 C211 122.4(11) . . ?
C207 C208 C211 119.0(11) . . ?
C208 C209 C210 119.8(10) . . ?
C205 C210 C209 121.5(10) . . ?
C212 C211 C213 116.2(16) . . ?
C212 C211 C208 114.0(14) . . ?
C213 C211 C208 112.5(12) . . ?
C215 C214 N205 106.2(9) . . ?
C215 C214 C217 131.4(11) . . ?
N205 C214 C217 122.4(12) . . ?
C214 C215 C216 109.0(11) . . ?
N202 C216 C215 107.9(10) . . ?
N202 C216 C218 121.9(9) . . ?
C215 C216 C218 130.1(10) . . ?
C219 C218 C223 127.2(16) . . ?
C219 C218 C216 114.7(13) . . ?
C223 C218 C216 118.0(12) . . ?
C23A C218 C216 129.9(17) . . ?
C23A C218 C19A 107.9(20) . . ?
C216 C218 C19A 122.1(14) . . ?
C218 C219 C220 115.1(18) . . ?
C219 C220 C221 129.3(19) . . ?
C22A C221 C20A 125.4(23) . . ?
C220 C221 C222 109.1(16) . . ?
C22A C221 C224 124.4(20) . . ?
C20A C221 C224 110.0(20) . . ?
C220 C221 C224 128.5(16) . . ?
C222 C221 C224 122.4(16) . . ?
C223 C222 C221 121.1(18) . . ?
C218 C223 C222 118.0(19) . . ?
C20A C19A C218 123.0(26) . . ?
C221 C20A C19A 113.2(29) . . ?
C23A C22A C221 114.9(29) . . ?
C22A C23A C218 135.3(33) . . ?
C25A C224 C26A 131.9(23) . . ?
C226 C224 C221 102.7(22) . . ?
C25A C224 C221 116.5(20) . . ?
C26A C224 C221 111.6(19) . . ?
C226 C224 C225 131.4(25) . . ?
C221 C224 C225 119.3(19) . . ?
N206 C227 C228 107.7(11) . . ?
N206 C227 C230 122.2(12) . . ?
C228 C227 C230 130.0(12) . . ?
C227 C228 C229 107.6(11) . . ?
N203 C229 C231 120.6(10) . . ?
N203 C229 C228 108.1(11) . . ?
C231 C229 C228 131.2(12) . . ?
C236 C231 C229 124.3(10) . . ?
C236 C231 C232 115.0(12) . . ?
C229 C231 C232 120.7(12) . . ?
C233 C232 C231 121.9(14) . . ?
C232 C233 C234 122.5(14) . . ?
C233 C234 C235 118.5(12) . . ?
C233 C234 C237 123.8(15) . . ?
C235 C234 C237 117.6(16) . . ?
C236 C235 C234 115.7(13) . . ?
C231 C236 C235 126.4(12) . . ?
C239 C237 C234 124.6(16) . . ?
C239 C237 C238 119.6(19) . . ?
C234 C237 C238 112.0(12) . . ?
N5 C17 C18 169.7(26) . . ?
N6 C19 C20 168.3(32) . . ?
N7 C21 C22 144.4(52) . . ?
N8 C23 C24 151.6(27) . . ?
Cl6 C23 Cl5 113.2(17) . . ?
Cl2 C25 Cl1 113.5(27) . . ?
Cl3 C26 Cl4 114.6(23) . . ?
Cl7 C27 Cl8 111.2(24) . . ?
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
Ni N2 1.884(6) 2_666 ?
Ni N2 1.884(6) . ?
Ni N1 1.894(6) . ?
Ni N1 1.894(6) 2_666 ?
N1 C1 1.380(11) . ?
N1 C8 1.394(10) . ?
N2 C9 1.378(10) . ?
N2 C16 1.395(10) . ?
N3 C9 1.305(10) . ?
N3 C8 1.331(10) . ?
N4 C16 1.306(10) . ?
N4 C1 1.332(11) 2_666 ?
C1 N4 1.332(11) 2_666 ?
C1 C2 1.456(11) . ?
C2 C3 1.387(12) . ?
C2 C7 1.403(12) . ?
C3 C4 1.398(12) . ?
C4 O1 1.321(10) . ?
C4 C5 1.435(13) . ?
C5 O2 1.349(10) . ?
C5 C6 1.390(12) . ?
C6 C7 1.394(11) . ?
C7 C8 1.430(11) . ?
C9 C10 1.487(11) . ?
C10 C15 1.378(11) . ?
C10 C11 1.379(11) . ?
C11 C12 1.372(12) . ?
C12 O3 1.337(10) . ?
C12 C13 1.413(13) . ?
C13 O4 1.384(11) . ?
C13 C14 1.387(13) . ?
C14 C15 1.412(12) . ?
C15 C16 1.452(12) . ?
Zn1 O1 1.900(6) . ?
Zn1 N101 2.026(10) . ?
Zn1 N103 2.031(12) . ?
Zn1 N102 2.188(11) . ?
N101 C103 1.314(15) . ?
N101 N104 1.346(12) . ?
N102 C116 1.34(2) . ?
N102 N106 1.369(15) . ?
N103 C129 1.34(2) . ?
N103 N105 1.346(12) . ?
N104 C101 1.34(2) . ?
N104 B1 1.55(2) . ?
N105 C127 1.35(2) . ?
N105 B1 1.57(2) . ?
N106 C114 1.30(2) . ?
N106 B1 1.48(2) . ?
C101 C102 1.35(2) . ?
C101 C104 1.57(2) . ?
C102 C103 1.37(2) . ?
C103 C105 1.50(2) . ?
C105 C106 1.34(2) . ?
C105 C110 1.42(2) . ?
C106 C107 1.41(2) . ?
C107 C108 1.38(2) . ?
C108 C109 1.41(2) . ?
C108 C111 1.48(2) . ?
C109 C110 1.356(15) . ?
C111 C112 1.51(2) . ?
C111 C113 1.55(2) . ?
C114 C115 1.39(2) . ?
C114 C117 1.53(2) . ?
C115 C116 1.46(2) . ?
C116 C118 1.45(2) . ?
C118 C119 1.35(2) . ?
C118 C123 1.34(2) . ?
C119 C120 1.46(3) . ?
C120 C121 1.28(3) . ?
C121 C122 1.28(2) . ?
C121 C124 1.61(3) . ?
C122 C123 1.46(2) . ?
C124 C126 1.12(5) . ?
C124 C125 1.47(4) . ?
C127 C128 1.34(2) . ?
C127 C130 1.54(2) . ?
C128 C129 1.40(2) . ?
C129 C131 1.48(2) . ?
C131 C136 1.35(2) . ?
C131 C132 1.41(2) . ?
C132 C133 1.29(2) . ?
C133 C134 1.34(2) . ?
C134 C135 1.46(2) . ?
C134 C137 1.54(2) . ?
C135 C136 1.382(14) . ?
C137 C139 1.49(2) . ?
C137 C138 1.49(2) . ?
Zn2 O3 1.867(6) . ?
Zn2 N202 2.017(8) . ?
Zn2 N203 2.029(9) . ?
Zn2 N201 2.066(9) . ?
N201 C203 1.328(12) . ?
N201 N204 1.387(10) . ?
N202 C216 1.357(13) . ?
N202 N205 1.367(11) . ?
N203 C229 1.337(13) . ?
N203 N206 1.400(11) . ?
N204 C201 1.323(13) . ?
N204 B2 1.56(2) . ?
N205 C214 1.365(13) . ?
N205 B2 1.55(2) . ?
N206 C227 1.345(14) . ?
N206 B2 1.52(2) . ?
C201 C202 1.389(15) . ?
C201 C204 1.503(13) . ?
C202 C203 1.402(14) . ?
C203 C205 1.473(13) . ?
C205 C210 1.360(13) . ?
C205 C206 1.391(14) . ?
C206 C207 1.389(14) . ?
C207 C208 1.389(15) . ?
C208 C209 1.372(15) . ?
C208 C211 1.515(14) . ?
C209 C210 1.419(14) . ?
C211 C212 1.37(2) . ?
C211 C213 1.45(2) . ?
C214 C215 1.37(2) . ?
C214 C217 1.48(2) . ?
C215 C216 1.366(14) . ?
C216 C218 1.46(2) . ?
C218 C219 1.31(2) . ?
C218 C223 1.36(2) . ?
C218 C23A 1.38(3) . ?
C218 C19A 1.48(3) . ?
C219 C220 1.33(3) . ?
C220 C221 1.47(3) . ?
C221 C22A 1.37(4) . ?
C221 C20A 1.40(4) . ?
C221 C222 1.48(3) . ?
C221 C224 1.52(2) . ?
C222 C223 1.41(3) . ?
C19A C20A 1.45(4) . ?
C22A C23A 1.24(4) . ?
C224 C226 1.50(3) . ?
C224 C25A 1.51(3) . ?
C224 C26A 1.50(3) . ?
C224 C225 1.51(3) . ?
C227 C228 1.37(2) . ?
C227 C230 1.52(2) . ?
C228 C229 1.41(2) . ?
C229 C231 1.42(2) . ?
C231 C236 1.37(2) . ?
C231 C232 1.449(15) . ?
C232 C233 1.34(2) . ?
C233 C234 1.38(2) . ?
C234 C235 1.47(2) . ?
C234 C237 1.48(2) . ?
C235 C236 1.39(2) . ?
C237 C239 1.18(2) . ?
C237 C238 1.50(2) . ?
N5 C17 1.18(2) . ?
C17 C18 1.32(2) . ?
N6 C19 1.24(2) . ?
C19 C20 1.28(2) . ?
N7 C21 1.25(3) . ?
C21 C22 1.33(3) . ?
N8 C23 1.25 . ?
C23 C24 1.30(2) . ?
C23 Cl6 1.78(2) . ?
C23 Cl5 1.82(2) . ?
C25 Cl2 1.78(3) . ?
C25 Cl1 1.81(3) . ?
C26 Cl3 1.77(3) . ?
C26 Cl4 1.80(3) . ?
C27 Cl7 1.80(3) . ?
C27 Cl8 1.82(3) . ?
