#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:36:20 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/95/4349564.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_4349564
loop_
_publ_author_name
'Wang, Kang'
'Huang, Chunhua'
'Pan, Houhe'
'Kobayashi, Nagao'
'Jiang, Jianzhuang'
_publ_section_title
;
 A post-cyclotetramerization strategy towards novel binuclear
 phthalocyanine dimers
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              110
_journal_paper_doi               10.1039/C6QI00408C
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C166 H122 Cl12 N20 O12 Zn2'
_chemical_formula_weight         3144.98
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-25 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.8754(9)
_cell_length_b                   15.5743(7)
_cell_length_c                   38.3804(14)
_cell_measurement_reflns_used    6553
_cell_measurement_temperature    149.9(2)
_cell_measurement_theta_max      67.0037
_cell_measurement_theta_min      3.0593
_cell_volume                     18455.7(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149.9(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            34376
_diffrn_reflns_theta_full        63.00
_diffrn_reflns_theta_max         63.00
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.088
_refine_diff_density_min         -2.110
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     871
_refine_ls_number_reflns         14826
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      2.302
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.1244
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3170
_refine_ls_wR_factor_ref         0.3465
_reflns_number_gt                8671
_reflns_number_total             14826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00408c2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               4349564
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
C1 C 0.46152(15) 0.9627(4) 0.12443(13) 0.037 Uani 1 1 d .
C2 C 0.47751(16) 0.9248(4) 0.15558(13) 0.036 Uani 1 1 d .
C3 C 0.51681(16) 0.8844(4) 0.16290(13) 0.035 Uani 1 1 d .
H3 H 0.5389 0.8819 0.1465 0.042 Uiso 1 1 calc R
C4 C 0.52154(17) 0.8481(4) 0.19554(14) 0.039 Uani 1 1 d .
C5 C 0.48816(17) 0.8510(4) 0.22029(14) 0.038 Uani 1 1 d .
C6 C 0.44890(17) 0.8931(4) 0.21333(14) 0.039 Uani 1 1 d .
H6 H 0.4268 0.8956 0.2298 0.047 Uiso 1 1 calc R
C7 C 0.44470(15) 0.9305(3) 0.18093(13) 0.032 Uani 1 1 d .
C8 C 0.40854(16) 0.9751(3) 0.16390(13) 0.033 Uani 1 1 d .
C9 C 0.33769(16) 1.0295(3) 0.16313(14) 0.033 Uani 1 1 d .
C10 C 0.29598(17) 1.0419(4) 0.18042(14) 0.036 Uani 1 1 d .
C11 C 0.28210(18) 1.0211(4) 0.21323(15) 0.040 Uani 1 1 d .
H11 H 0.3007 0.9963 0.2294 0.048 Uiso 1 1 calc R
C12 C 0.23946(18) 1.0383(4) 0.22125(15) 0.042 Uani 1 1 d .
C13 C 0.21163(18) 1.0770(4) 0.19637(15) 0.043 Uani 1 1 d .
C14 C 0.22599(18) 1.0984(4) 0.16356(16) 0.044 Uani 1 1 d .
H14 H 0.2077 1.1238 0.1473 0.052 Uiso 1 1 calc R
C15 C 0.26886(17) 1.0803(4) 0.15596(14) 0.036 Uani 1 1 d .
C16 C 0.29555(16) 1.0914(4) 0.12441(13) 0.035 Uani 1 1 d .
C17 C 0.30242(16) 1.1342(4) 0.06592(13) 0.034 Uani 1 1 d .
C18 C 0.28550(16) 1.1682(3) 0.03335(13) 0.033 Uani 1 1 d .
C19 C 0.24558(17) 1.2038(4) 0.02460(14) 0.036 Uani 1 1 d .
H19 H 0.2232 1.2082 0.0408 0.043 Uiso 1 1 calc R
C20 C 0.24069(16) 1.2328(4) -0.00972(14) 0.037 Uani 1 1 d .
C21 C 0.27467(17) 1.2277(4) -0.03410(13) 0.040 Uani 1 1 d .
C22 C 0.31460(18) 1.1878(4) -0.02548(14) 0.039 Uani 1 1 d .
H22 H 0.3366 1.1804 -0.0418 0.047 Uiso 1 1 calc R
C23 C 0.31868(16) 1.1608(4) 0.00859(13) 0.034 Uani 1 1 d .
C24 C 0.35495(16) 1.1208(4) 0.02630(12) 0.033 Uani 1 1 d .
C25 C 0.42385(17) 1.0628(5) 0.02629(14) 0.044 Uani 1 1 d .
C26 C 0.46240(17) 1.0330(5) 0.00774(15) 0.050 Uani 1 1 d .
C27 C 0.48912(18) 0.9946(5) 0.03231(14) 0.050 Uani 1 1 d .
C28 C 0.46654(16) 0.9987(5) 0.06560(14) 0.046 Uani 1 1 d .
C29 C 0.59305(9) 0.8024(3) 0.18402(9) 0.041 Uani 1 1 d G
C30 C 0.62589(12) 0.8631(2) 0.18672(9) 0.046 Uani 1 1 d G
C31 C 0.66314(10) 0.8549(3) 0.16666(11) 0.062 Uani 1 1 d G
H31 H 0.6851 0.8955 0.1685 0.074 Uiso 1 1 calc R
C32 C 0.66756(11) 0.7861(3) 0.14390(11) 0.070 Uani 1 1 d G
H32 H 0.6925 0.7806 0.1305 0.083 Uiso 1 1 calc R
C33 C 0.63472(15) 0.7254(3) 0.14120(11) 0.067 Uani 1 1 d G
H33 H 0.6377 0.6793 0.1260 0.080 Uiso 1 1 calc R
C34 C 0.59747(12) 0.7336(2) 0.16126(11) 0.054 Uani 1 1 d G
C35 C 0.5595(3) 0.6665(6) 0.1590(3) 0.083 Uani 1 1 d .
H35A H 0.5368 0.6829 0.1747 0.124 Uiso 1 1 calc R
H35B H 0.5701 0.6107 0.1653 0.124 Uiso 1 1 calc R
H35C H 0.5485 0.6649 0.1356 0.124 Uiso 1 1 calc R
C36 C 0.6204(3) 0.9376(5) 0.2121(2) 0.070 Uani 1 1 d .
H36A H 0.5929 0.9329 0.2236 0.105 Uiso 1 1 calc R
H36B H 0.6217 0.9909 0.1996 0.105 Uiso 1 1 calc R
H36C H 0.6432 0.9360 0.2291 0.105 Uiso 1 1 calc R
C37 C 0.46444(14) 0.8056(4) 0.27488(12) 0.060 Uani 1 1 d GU
C38 C 0.43765(19) 0.7338(4) 0.27509(17) 0.106 Uani 1 1 d GU
C39 C 0.40524(17) 0.7263(5) 0.3000(2) 0.174 Uani 1 1 d GU
H39 H 0.3873 0.6783 0.3002 0.208 Uiso 1 1 calc R
C40 C 0.39961(19) 0.7905(7) 0.32478(19) 0.201 Uani 1 1 d GU
H40 H 0.3779 0.7855 0.3415 0.241 Uiso 1 1 calc R
C41 C 0.4264(2) 0.8623(6) 0.32457(14) 0.164 Uani 1 1 d GU
H41 H 0.4226 0.9052 0.3411 0.197 Uiso 1 1 calc R
C42 C 0.4588(2) 0.8698(4) 0.29963(14) 0.107 Uani 1 1 d GU
C43 C 0.4913(5) 0.9495(9) 0.2971(3) 0.129 Uani 1 1 d .
H43A H 0.5109 0.9408 0.2779 0.194 Uiso 1 1 calc R
H43B H 0.5075 0.9541 0.3183 0.194 Uiso 1 1 calc R
H43C H 0.4751 1.0012 0.2934 0.194 Uiso 1 1 calc R
C44 C 0.4470(5) 0.6630(8) 0.2471(4) 0.136 Uani 1 1 d .
H44A H 0.4706 0.6811 0.2326 0.204 Uiso 1 1 calc R
H44B H 0.4217 0.6543 0.2331 0.204 Uiso 1 1 calc R
H44C H 0.4546 0.6103 0.2586 0.204 Uiso 1 1 calc R
C45 C 0.24650(13) 0.9856(2) 0.27822(9) 0.045 Uani 1 1 d G
C46 C 0.26308(16) 1.03908(18) 0.30395(10) 0.056 Uani 1 1 d G
C47 C 0.28891(16) 1.0052(3) 0.33025(10) 0.067 Uani 1 1 d G
H47 H 0.3000 1.0410 0.3475 0.080 Uiso 1 1 calc R
C48 C 0.29815(15) 0.9179(3) 0.33081(10) 0.063 Uani 1 1 d G
H48 H 0.3154 0.8953 0.3484 0.075 Uiso 1 1 calc R
C49 C 0.28157(15) 0.86440(19) 0.30507(11) 0.060 Uani 1 1 d G
H49 H 0.2878 0.8060 0.3054 0.071 Uiso 1 1 calc R
C50 C 0.25575(14) 0.8982(2) 0.27878(9) 0.048 Uani 1 1 d G
C51 C 0.2515(4) 1.1339(5) 0.3035(2) 0.091 Uani 1 1 d .
C52 C 0.2353(3) 0.8405(5) 0.2508(2) 0.069 Uani 1 1 d .
C53 C 0.13996(12) 1.1184(3) 0.18444(11) 0.050 Uani 1 1 d G
C54 C 0.11382(15) 1.0591(2) 0.16745(14) 0.068 Uani 1 1 d G
C55 C 0.08212(15) 1.0870(4) 0.14436(15) 0.092 Uani 1 1 d G
H55 H 0.0646 1.0472 0.1330 0.110 Uiso 1 1 calc R
C56 C 0.07657(15) 1.1742(4) 0.13826(14) 0.092 Uani 1 1 d G
H56 H 0.0554 1.1929 0.1228 0.111 Uiso 1 1 calc R
C57 C 0.10271(17) 1.2336(3) 0.15525(15) 0.084 Uani 1 1 d G
H57 H 0.0990 1.2920 0.1512 0.100 Uiso 1 1 calc R
C58 C 0.13440(14) 1.2057(3) 0.17834(13) 0.061 Uani 1 1 d G
C59 C 0.1623(3) 1.2708(6) 0.1991(3) 0.082 Uani 1 1 d .
H59A H 0.1823 1.2403 0.2137 0.123 Uiso 1 1 calc R
H59B H 0.1437 1.3057 0.2134 0.123 Uiso 1 1 calc R
H59C H 0.1779 1.3067 0.1832 0.123 Uiso 1 1 calc R
C60 C 0.1209(4) 0.9622(6) 0.1754(3) 0.099 Uani 1 1 d .
H60A H 0.1441 0.9559 0.1918 0.148 Uiso 1 1 calc R
H60B H 0.1282 0.9326 0.1542 0.148 Uiso 1 1 calc R
H60C H 0.0949 0.9383 0.1850 0.148 Uiso 1 1 calc R
C61 C 0.17086(12) 1.2822(3) 0.00096(12) 0.049 Uani 1 1 d G
C62 C 0.16954(12) 1.3595(2) 0.01908(13) 0.056 Uani 1 1 d G
C63 C 0.13576(15) 1.3760(3) 0.04206(13) 0.066 Uani 1 1 d G
H63 H 0.1349 1.4277 0.0542 0.079 Uiso 1 1 calc R
C64 C 0.10330(14) 1.3154(4) 0.04692(15) 0.081 Uani 1 1 d G
H64 H 0.0807 1.3264 0.0623 0.097 Uiso 1 1 calc R
C65 C 0.10462(14) 1.2381(3) 0.02881(19) 0.102 Uani 1 1 d G
H65 H 0.0829 1.1975 0.0321 0.122 Uiso 1 1 calc R
C66 C 0.13840(15) 1.2216(3) 0.00583(17) 0.090 Uani 1 1 d G
C67 C 0.2039(3) 1.4254(6) 0.0120(3) 0.093 Uani 1 1 d .
H67A H 0.2244 1.4028 -0.0044 0.139 Uiso 1 1 calc R
H67B H 0.2186 1.4393 0.0334 0.139 Uiso 1 1 calc R
H67C H 0.1908 1.4762 0.0026 0.139 Uiso 1 1 calc R
C68 C 0.1424(3) 1.1375(8) -0.0140(5) 0.166 Uani 1 1 d .
H68A H 0.1679 1.1391 -0.0284 0.250 Uiso 1 1 calc R
H68B H 0.1173 1.1295 -0.0284 0.250 Uiso 1 1 calc R
H68C H 0.1447 1.0909 0.0023 0.250 Uiso 1 1 calc R
C69 C 0.25764(12) 1.3404(2) -0.07430(10) 0.042 Uani 1 1 d G
C70 C 0.28035(11) 1.4108(3) -0.06150(10) 0.052 Uani 1 1 d G
C71 C 0.26706(14) 1.4935(2) -0.06985(12) 0.064 Uani 1 1 d G
H71 H 0.2823 1.5405 -0.0613 0.077 Uiso 1 1 calc R
C72 C 0.23106(15) 1.5060(2) -0.09100(12) 0.064 Uani 1 1 d G
H72 H 0.2222 1.5613 -0.0966 0.076 Uiso 1 1 calc R
C73 C 0.20835(12) 1.4357(3) -0.10381(11) 0.062 Uani 1 1 d G
H73 H 0.1843 1.4440 -0.1180 0.074 Uiso 1 1 calc R
C74 C 0.22164(12) 1.3529(2) -0.09546(10) 0.049 Uani 1 1 d G
C75 C 0.3211(3) 1.3981(6) -0.0394(3) 0.077 Uani 1 1 d .
H75A H 0.3325 1.4531 -0.0328 0.115 Uiso 1 1 calc R
H75B H 0.3424 1.3673 -0.0526 0.115 Uiso 1 1 calc R
H75C H 0.3139 1.3661 -0.0188 0.115 Uiso 1 1 calc R
C76 C 0.1977(2) 1.2754(5) -0.1096(2) 0.062 Uani 1 1 d .
H76A H 0.2112 1.2239 -0.1012 0.094 Uiso 1 1 calc R
H76B H 0.1986 1.2763 -0.1346 0.094 Uiso 1 1 calc R
H76C H 0.1681 1.2771 -0.1019 0.094 Uiso 1 1 calc R
C83 C 0.2470(5) 0.8289(8) 0.1128(3) 0.113 Uani 1 1 d .
H83 H 0.2407 0.7738 0.1016 0.136 Uiso 1 1 calc R
C84 C 0.5835(3) 0.0313(5) 0.08855(17) 0.057 Uani 1 1 d .
H84 H 0.5536 0.0186 0.0817 0.068 Uiso 1 1 calc R
N10 N 0.4207(4) 1.1909(7) 0.1086(3) 0.170 Uani 1 1 d GU
C77 C 0.4022(3) 1.2684(8) 0.0986(3) 0.185 Uani 1 1 d GU
H77 H 0.3744 1.2694 0.0893 0.222 Uiso 1 1 calc R
C78 C 0.4253(4) 1.3445(7) 0.1024(4) 0.199 Uani 1 1 d GU
H78 H 0.4129 1.3963 0.0957 0.238 Uiso 1 1 calc R
C79 C 0.4668(4) 1.3431(7) 0.1163(4) 0.208 Uani 1 1 d GU
H79 H 0.4823 1.3940 0.1188 0.250 Uiso 1 1 calc R
C80 C 0.4854(3) 1.2656(9) 0.1263(4) 0.212 Uani 1 1 d GU
H80 H 0.5132 1.2646 0.1356 0.254 Uiso 1 1 calc R
C81 C 0.4623(4) 1.1895(7) 0.1225(4) 0.237 Uani 1 1 d GU
H81 H 0.4747 1.1376 0.1292 0.284 Uiso 1 1 calc R
Cl4 Cl 0.60844(8) 0.09150(15) 0.05537(5) 0.082 Uani 1 1 d .
Cl5 Cl 0.58297(9) 0.08660(17) 0.12798(6) 0.092 Uani 1 1 d .
Cl6 Cl 0.61157(6) -0.06666(14) 0.09493(5) 0.069 Uani 1 1 d .
Cl3 Cl 0.2966(2) 0.8444(5) 0.11232(14) 0.233 Uani 1 1 d .
Cl1 Cl 0.22399(15) 0.8294(3) 0.15490(10) 0.147 Uani 1 1 d .
Cl2 Cl 0.2245(5) 0.9097(6) 0.08893(17) 0.355 Uani 1 1 d .
N1 N 0.48302(14) 0.9655(4) 0.09453(11) 0.041 Uani 1 1 d .
N2 N 0.42023(13) 0.9934(3) 0.13059(11) 0.034 Uani 1 1 d .
N3 N 0.37099(13) 0.9904(3) 0.17968(11) 0.031 Uani 1 1 d .
N4 N 0.33636(13) 1.0608(3) 0.12990(11) 0.031 Uani 1 1 d .
N5 N 0.27926(14) 1.1271(3) 0.09554(11) 0.036 Uani 1 1 d .
N6 N 0.34360(13) 1.1064(3) 0.06082(11) 0.034 Uani 1 1 d .
N7 N 0.39186(14) 1.1013(4) 0.01066(12) 0.041 Uani 1 1 d .
N8 N 0.42786(13) 1.0403(3) 0.06075(11) 0.037 Uani 1 1 d .
N9 N 0.47174(14) 1.0418(4) -0.02585(12) 0.051 Uani 1 1 d .
O1 O 0.55793(12) 0.8057(3) 0.20635(10) 0.044 Uani 1 1 d .
O2 O 0.49731(12) 0.8117(3) 0.25151(10) 0.044 Uani 1 1 d .
O3 O 0.22031(12) 1.0200(3) 0.25289(10) 0.049 Uani 1 1 d .
O4 O 0.16963(12) 1.0904(3) 0.20841(11) 0.053 Uani 1 1 d .
O5 O 0.20278(11) 1.2672(3) -0.02260(10) 0.044 Uani 1 1 d .
O6 O 0.27022(12) 1.2566(3) -0.06790(9) 0.040 Uani 1 1 d .
Zn1 Zn 0.38759(4) 1.07176(8) 0.09844(3) 0.074 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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 N2 126.7(5) . .
N1 C1 C2 124.6(5) . .
N2 C1 C2 108.7(4) . .
C3 C2 C7 121.0(5) . .
C3 C2 C1 131.2(5) . .
C7 C2 C1 107.7(4) . .
C4 C3 C2 117.3(5) . .
O1 C4 C3 124.0(5) . .
O1 C4 C5 114.4(5) . .
C3 C4 C5 121.6(5) . .
O2 C5 C4 115.2(5) . .
O2 C5 C6 123.4(5) . .
C4 C5 C6 121.4(5) . .
C7 C6 C5 116.7(5) . .
C6 C7 C2 121.9(5) . .
C6 C7 C8 132.3(5) . .
C2 C7 C8 105.6(4) . .
N3 C8 N2 128.5(4) . .
N3 C8 C7 123.0(4) . .
N2 C8 C7 108.4(4) . .
N3 C9 N4 128.4(4) . .
N3 C9 C10 121.0(4) . .
N4 C9 C10 110.5(4) . .
C11 C10 C15 122.2(5) . .
C11 C10 C9 131.5(5) . .
C15 C10 C9 106.3(5) . .
C10 C11 C12 117.3(5) . .
C11 C12 O3 124.4(5) . .
C11 C12 C13 120.7(5) . .
O3 C12 C13 114.9(5) . .
C14 C13 O4 124.6(5) . .
C14 C13 C12 121.6(5) . .
O4 C13 C12 113.9(5) . .
C13 C14 C15 116.8(5) . .
C14 C15 C10 121.3(5) . .
C14 C15 C16 133.1(5) . .
C10 C15 C16 105.5(4) . .
N5 C16 N4 128.4(5) . .
N5 C16 C15 121.2(4) . .
N4 C16 C15 110.4(4) . .
N5 C17 N6 126.3(5) . .
N5 C17 C18 124.4(5) . .
N6 C17 C18 109.2(4) . .
C19 C18 C23 121.1(5) . .
C19 C18 C17 132.1(5) . .
C23 C18 C17 106.9(4) . .
C18 C19 C20 116.8(5) . .
O5 C20 C19 123.6(5) . .
O5 C20 C21 114.6(5) . .
C19 C20 C21 121.8(5) . .
O6 C21 C20 122.1(4) . .
O6 C21 C22 116.6(5) . .
C20 C21 C22 121.1(5) . .
C23 C22 C21 115.7(5) . .
C22 C23 C18 123.4(5) . .
C22 C23 C24 130.2(5) . .
C18 C23 C24 106.4(4) . .
N7 C24 N6 127.8(4) . .
N7 C24 C23 123.4(4) . .
N6 C24 C23 108.8(4) . .
N7 C25 N8 129.0(5) . .
N7 C25 C26 122.6(5) . .
N8 C25 C26 108.3(5) . .
N9 C26 C27 125.1(5) . .
N9 C26 C25 128.0(5) . .
C27 C26 C25 106.8(5) . .
N9 C27 C26 125.8(5) 5_675 .
N9 C27 C28 127.2(5) 5_675 .
C26 C27 C28 107.0(5) . .
N1 C28 N8 129.2(5) . .
N1 C28 C27 122.3(5) . .
N8 C28 C27 108.6(5) . .
O1 C29 C30 120.1(3) . .
O1 C29 C34 119.6(3) . .
C30 C29 C34 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 C36 121.0(4) . .
C29 C30 C36 119.0(4) . .
C30 C31 C32 120.0 . .
C33 C32 C31 120.0 . .
C34 C33 C32 120.0 . .
C33 C34 C29 120.0 . .
C33 C34 C35 121.7(4) . .
C29 C34 C35 118.3(4) . .
O2 C37 C38 120.3(4) . .
O2 C37 C42 119.6(4) . .
C38 C37 C42 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 C44 116.9(6) . .
C39 C38 C44 123.1(6) . .
C38 C39 C40 120.0 . .
C41 C40 C39 120.0 . .
C40 C41 C42 120.0 . .
C41 C42 C37 120.0 . .
C41 C42 C43 124.0(6) . .
C37 C42 C43 116.0(6) . .
O3 C45 C46 119.0(3) . .
O3 C45 C50 120.9(3) . .
C46 C45 C50 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 C51 119.2(5) . .
C47 C46 C51 120.8(5) . .
C48 C47 C46 120.0 . .
C47 C48 C49 120.0 . .
C50 C49 C48 120.0 . .
C49 C50 C45 120.0 . .
C49 C50 C52 121.4(4) . .
C45 C50 C52 118.5(4) . .
O4 C53 C54 119.5(4) . .
O4 C53 C58 120.5(4) . .
C54 C53 C58 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 C60 121.8(6) . .
C53 C54 C60 118.1(6) . .
C54 C55 C56 120.0 . .
C57 C56 C55 120.0 . .
C56 C57 C58 120.0 . .
C57 C58 C53 120.0 . .
C57 C58 C59 120.9(5) . .
C53 C58 C59 119.0(5) . .
O5 C61 C62 120.2(3) . .
O5 C61 C66 119.7(3) . .
C62 C61 C66 120.0 . .
C63 C62 C61 120.0 . .
C63 C62 C67 121.2(4) . .
C61 C62 C67 118.8(4) . .
C62 C63 C64 120.0 . .
C65 C64 C63 120.0 . .
C66 C65 C64 120.0 . .
C65 C66 C61 120.0 . .
C65 C66 C68 122.6(5) . .
C61 C66 C68 117.4(5) . .
O6 C69 C70 122.6(3) . .
O6 C69 C74 117.4(3) . .
C70 C69 C74 120.0 . .
C69 C70 C71 120.0 . .
C69 C70 C75 120.6(4) . .
C71 C70 C75 119.3(4) . .
C72 C71 C70 120.0 . .
C73 C72 C71 120.0 . .
C72 C73 C74 120.0 . .
C73 C74 C69 120.0 . .
C73 C74 C76 120.8(3) . .
C69 C74 C76 119.2(3) . .
Cl3 C83 Cl2 106.2(10) . .
Cl3 C83 Cl1 114.1(8) . .
Cl2 C83 Cl1 109.0(8) . .
Cl5 C84 Cl4 111.7(4) . .
Cl5 C84 Cl6 108.0(4) . .
Cl4 C84 Cl6 110.1(4) . .
C77 N10 C81 120.0 . .
C77 N10 Zn1 120.2(7) . .
C81 N10 Zn1 119.6(7) . .
N10 C77 C78 120.0 . .
C79 C78 C77 120.0 . .
C80 C79 C78 120.0 . .
C79 C80 C81 120.0 . .
C80 C81 N10 120.0 . .
C28 N1 C1 123.1(5) . .
C8 N2 C1 109.4(4) . .
C8 N2 Zn1 125.0(3) . .
C1 N2 Zn1 124.6(3) . .
C8 N3 C9 122.0(4) . .
C16 N4 C9 107.3(4) . .
C16 N4 Zn1 127.5(3) . .
C9 N4 Zn1 124.8(3) . .
C16 N5 C17 122.2(4) . .
C17 N6 C24 108.8(4) . .
C17 N6 Zn1 127.0(3) . .
C24 N6 Zn1 123.1(3) . .
C25 N7 C24 123.4(5) . .
C28 N8 C25 109.3(4) . .
C28 N8 Zn1 124.6(3) . .
C25 N8 Zn1 125.9(4) . .
C26 N9 C27 109.1(5) . 5_675
C4 O1 C29 118.3(4) . .
C37 O2 C5 117.0(4) . .
C45 O3 C12 116.8(4) . .
C53 O4 C13 116.6(4) . .
C61 O5 C20 116.4(4) . .
C21 O6 C69 120.2(4) . .
N8 Zn1 N4 157.3(2) . .
N8 Zn1 N2 89.05(17) . .
N4 Zn1 N2 88.50(16) . .
N8 Zn1 N6 88.08(17) . .
N4 Zn1 N6 85.63(17) . .
N2 Zn1 N6 157.5(2) . .
N8 Zn1 N10 92.7(4) . .
N4 Zn1 N10 109.9(4) . .
N2 Zn1 N10 100.0(3) . .
N6 Zn1 N10 102.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.327(7) .
C1 N2 1.382(7) .
C1 C2 1.422(7) .
C2 C3 1.395(7) .
C2 C7 1.407(7) .
C3 C4 1.382(7) .
C4 O1 1.368(7) .
C4 C5 1.402(8) .
C5 O2 1.375(6) .
C5 C6 1.404(8) .
C6 C7 1.380(7) .
C7 C8 1.468(7) .
C8 N3 1.330(7) .
C8 N2 1.359(7) .
C9 N3 1.353(7) .
C9 N4 1.366(7) .
C9 C10 1.462(7) .
C10 C11 1.369(8) .
C10 C15 1.393(8) .
C11 C12 1.379(8) .
C12 O3 1.380(7) .
C12 C13 1.419(8) .
C13 C14 1.376(8) .
C13 O4 1.392(6) .
C14 C15 1.384(8) .
C15 C16 1.475(7) .
C16 N5 1.338(7) .
C16 N4 1.364(7) .
C17 N5 1.347(7) .
C17 N6 1.358(7) .
C17 C18 1.454(7) .
C18 C19 1.393(7) .
C18 C23 1.402(7) .
C19 C20 1.400(8) .
C20 O5 1.379(6) .
C20 C21 1.408(8) .
C21 O6 1.380(6) .
C21 C22 1.419(7) .
C22 C23 1.379(8) .
C23 C24 1.451(7) .
C24 N7 1.323(7) .
C24 N6 1.389(6) .
C25 N7 1.302(7) .
C25 N8 1.374(7) .
C25 C26 1.463(8) .
C26 N9 1.328(7) .
C26 C27 1.388(8) .
C27 N9 1.358(7) 5_675
C27 C28 1.457(7) .
C28 N1 1.326(7) .
C28 N8 1.371(7) .
C29 O1 1.383(5) .
C29 C30 1.3900 .
C29 C34 1.3900 .
C30 C31 1.3900 .
C30 C36 1.525(8) .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.573(10) .
C37 O2 1.358(5) .
C37 C38 1.3900 .
C37 C42 1.3900 .
C38 C39 1.3900 .
C38 C44 1.566(17) .
C39 C40 1.3900 .
C40 C41 1.3900 .
C41 C42 1.3900 .
C42 C43 1.599(16) .
C45 O3 1.373(5) .
C45 C46 1.3900 .
C45 C50 1.3900 .
C46 C47 1.3900 .
C46 C51 1.519(9) .
C47 C48 1.3900 .
C48 C49 1.3900 .
C49 C50 1.3900 .
C50 C52 1.535(9) .
C53 O4 1.370(5) .
C53 C54 1.3900 .
C53 C58 1.3900 .
C54 C55 1.3900 .
C54 C60 1.554(11) .
C55 C56 1.3900 .
C56 C57 1.3900 .
C57 C58 1.3900 .
C58 C59 1.550(10) .
C61 O5 1.358(5) .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C62 C67 1.502(10) .
C63 C64 1.3900 .
C64 C65 1.3900 .
C65 C66 1.3900 .
C66 C68 1.518(11) .
C69 O6 1.384(5) .
C69 C70 1.3900 .
C69 C74 1.3900 .
C70 C71 1.3900 .
C70 C75 1.530(8) .
C71 C72 1.3900 .
C72 C73 1.3900 .
C73 C74 1.3900 .
C74 C76 1.516(8) .
C83 Cl3 1.549(15) .
C83 Cl2 1.705(14) .
C83 Cl1 1.764(13) .
C84 Cl5 1.742(7) .
C84 Cl4 1.759(7) .
C84 Cl6 1.772(8) .
N10 C77 1.3900 .
N10 C81 1.3900 .
N10 Zn1 2.155(9) .
C77 C78 1.3900 .
C78 C79 1.3900 .
C79 C80 1.3900 .
C80 C81 1.3900 .
N2 Zn1 2.007(4) .
N4 Zn1 1.997(4) .
N6 Zn1 2.054(4) .
N8 Zn1 1.969(4) .
N9 C27 1.358(7) 5_675
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 871 268 ' '
2 0.102 0.639 0.234 193 70 ' '
3 -0.102 0.140 0.266 192 77 ' '
4 0.000 0.500 0.500 870 269 ' '
5 0.102 0.860 0.734 191 70 ' '
6 -0.102 0.360 0.766 192 76 ' '
7 0.163 0.085 0.323 10 1 ' '
8 0.163 0.415 0.823 10 1 ' '
9 0.500 0.500 0.000 871 268 ' '
10 0.500 1.000 0.500 871 270 ' '
11 0.398 0.140 0.234 191 72 ' '
12 0.398 0.360 0.734 191 74 ' '
13 0.337 0.585 0.323 10 1 ' '
14 0.337 0.915 0.823 10 0 ' '
15 0.602 0.640 0.266 192 72 ' '
16 0.602 0.860 0.766 192 76 ' '
17 0.663 0.085 0.177 10 1 ' '
18 0.663 0.415 0.677 10 0 ' '
19 0.837 0.585 0.177 10 1 ' '
20 0.837 0.915 0.677 10 0 ' '
