#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:01:19 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180368 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203756.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_7203756
loop_
_publ_author_name
'Zeng, Qingdao'
'Wu, Dongxia'
'Wang, Chen'
'Lu, Jun'
'Ma, Baocheng'
'Shu, Chunying'
'Ma, Hongwei'
'Li, Yan'
'Bai, Chunli'
_publ_section_title
;
 Bipyridine conformations control the solid-state supramolecular
 chemistry of zinc(ii) phthalocyanine with bipyridines
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              243
_journal_paper_doi               10.1039/b502587g
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C76 H44 N18 O0.96 Zn2'
_chemical_formula_weight         1355.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.649(6)
_cell_length_b                   21.016(4)
_cell_length_c                   12.252(3)
_cell_measurement_reflns_used    27686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.12
_cell_volume                     7629(3)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Raxis Rapid IP Area Detector'
_diffrn_measurement_method       'ω oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27686
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.8812
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Abscor
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2775
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         8810
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1478P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2265
_reflns_number_gt                5295
_reflns_number_total             8810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502587g.txt
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7203756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.11753(3) 0.85118(5) 0.08743(8) 0.0540(3) Uani 1 1 d . . .
Zn2 Zn -0.19516(3) 1.30062(6) 0.30561(8) 0.0555(3) Uani 1 1 d . . .
N1 N 0.0991(2) 0.7663(4) 0.1521(7) 0.0603(19) Uani 1 1 d . . .
N2 N 0.1284(3) 0.7792(4) 0.3347(6) 0.0575(18) Uani 1 1 d . . .
N3 N 0.1587(2) 0.8623(4) 0.2213(6) 0.0545(17) Uani 1 1 d . . .
N4 N 0.2035(2) 0.9517(4) 0.1640(6) 0.0555(17) Uani 1 1 d . . .
N5 N 0.1586(3) 0.9128(3) 0.0125(6) 0.0526(16) Uani 1 1 d . . .
N6 N 0.1320(3) 0.8970(4) -0.1769(6) 0.0618(19) Uani 1 1 d . . .
N7 N 0.0992(2) 0.8162(4) -0.0632(6) 0.0583(18) Uani 1 1 d . . .
N8 N 0.0625(2) 0.7176(4) -0.0122(6) 0.0555(17) Uani 1 1 d . . .
N11 N -0.2380(2) 1.2424(4) 0.3866(6) 0.0600(19) Uani 1 1 d . . .
N12 N -0.2089(3) 1.2574(4) 0.5710(6) 0.067(2) Uani 1 1 d . . .
N13 N -0.1737(3) 1.3352(4) 0.4519(6) 0.0616(19) Uani 1 1 d . . .
N14 N -0.1329(3) 1.4281(4) 0.3949(7) 0.071(2) Uani 1 1 d . . .
N15 N -0.1727(3) 1.3825(4) 0.2402(6) 0.0616(19) Uani 1 1 d . . .
N16 N -0.2057(3) 1.3716(4) 0.0569(7) 0.064(2) Uani 1 1 d . . .
N17 N -0.2375(2) 1.2918(4) 0.1728(6) 0.0585(18) Uani 1 1 d . . .
N18 N -0.2843(3) 1.2027(4) 0.2335(7) 0.0606(19) Uani 1 1 d . . .
C1 C 0.0740(3) 0.7200(4) 0.0930(7) 0.052(2) Uani 1 1 d . . .
C2 C 0.0650(3) 0.6698(5) 0.1727(9) 0.066(2) Uani 1 1 d . . .
C3 C 0.0408(4) 0.6130(5) 0.1604(10) 0.077(3) Uani 1 1 d . . .
H3A H 0.0293 0.6000 0.0924 0.093 Uiso 1 1 calc R . .
C4 C 0.0344(4) 0.5765(5) 0.2545(11) 0.079(3) Uani 1 1 d . . .
H4B H 0.0183 0.5385 0.2492 0.095 Uiso 1 1 calc R . .
C5 C 0.0515(4) 0.5961(5) 0.3533(10) 0.076(3) Uani 1 1 d . . .
H5A H 0.0470 0.5710 0.4144 0.092 Uiso 1 1 calc R . .
C6 C 0.0746(4) 0.6501(5) 0.3654(9) 0.073(3) Uani 1 1 d . . .
H6B H 0.0857 0.6627 0.4340 0.087 Uiso 1 1 calc R . .
C7 C 0.0820(3) 0.6884(5) 0.2713(7) 0.059(2) Uani 1 1 d . . .
C8 C 0.1046(3) 0.7481(5) 0.2559(7) 0.054(2) Uani 1 1 d . . .
C9 C 0.1532(3) 0.8298(5) 0.3178(7) 0.060(2) Uani 1 1 d . . .
C10 C 0.1831(3) 0.8592(6) 0.4051(7) 0.066(2) Uani 1 1 d . . .
C11 C 0.1904(3) 0.8462(6) 0.5135(7) 0.071(3) Uani 1 1 d . . .
H11A H 0.1760 0.8124 0.5470 0.085 Uiso 1 1 calc R . .
C12 C 0.2189(5) 0.8839(7) 0.5688(10) 0.090(3) Uani 1 1 d . . .
H12B H 0.2237 0.8770 0.6433 0.108 Uiso 1 1 calc R . .
C13 C 0.2434(4) 0.9362(8) 0.5168(10) 0.090(4) Uani 1 1 d . . .
H13A H 0.2643 0.9597 0.5586 0.108 Uiso 1 1 calc R . .
C14 C 0.2365(3) 0.9511(6) 0.4098(8) 0.072(3) Uani 1 1 d . . .
H14B H 0.2508 0.9849 0.3765 0.086 Uiso 1 1 calc R . .
C15 C 0.2063(3) 0.9115(5) 0.3550(8) 0.065(2) Uani 1 1 d . . .
C16 C 0.1888(3) 0.9097(5) 0.2390(8) 0.059(2) Uani 1 1 d . . .
C17 C 0.1910(3) 0.9503(4) 0.0610(8) 0.056(2) Uani 1 1 d . . .
C18 C 0.2104(3) 0.9914(5) -0.0209(8) 0.061(2) Uani 1 1 d . . .
C19 C 0.2432(4) 1.0380(5) -0.0145(10) 0.076(3) Uani 1 1 d . . .
H19A H 0.2563 1.0509 0.0520 0.091 Uiso 1 1 calc R . .
C20 C 0.2559(4) 1.0655(6) -0.1161(11) 0.093(4) Uani 1 1 d . . .
H20A H 0.2790 1.0954 -0.1156 0.111 Uiso 1 1 calc R . .
C21 C 0.2347(4) 1.0490(6) -0.2156(11) 0.087(3) Uani 1 1 d . . .
H21A H 0.2431 1.0687 -0.2796 0.104 Uiso 1 1 calc R . .
C22 C 0.2017(4) 1.0038(5) -0.2191(8) 0.078(3) Uani 1 1 d . . .
H22A H 0.1884 0.9912 -0.2855 0.093 Uiso 1 1 calc R . .
C23 C 0.1880(3) 0.9764(4) -0.1202(8) 0.062(2) Uani 1 1 d . . .
C24 C 0.1573(3) 0.9257(5) -0.0975(8) 0.064(2) Uani 1 1 d . . .
C25 C 0.1064(3) 0.8451(4) -0.1587(6) 0.0509(18) Uani 1 1 d . . .
C26 C 0.0857(3) 0.8099(5) -0.2459(8) 0.062(2) Uani 1 1 d . . .
C27 C 0.0846(4) 0.8200(5) -0.3594(9) 0.077(3) Uani 1 1 d . . .
H27A H 0.1002 0.8533 -0.3910 0.092 Uiso 1 1 calc R . .
C28 C 0.0579(4) 0.7754(7) -0.4239(8) 0.088(4) Uani 1 1 d . . .
H28A H 0.0528 0.7827 -0.4983 0.105 Uiso 1 1 calc R . .
C29 C 0.0396(4) 0.7216(7) -0.3760(8) 0.083(3) Uani 1 1 d . . .
H29A H 0.0242 0.6924 -0.4209 0.100 Uiso 1 1 calc R . .
C30 C 0.0431(3) 0.7094(6) -0.2667(8) 0.071(3) Uani 1 1 d . . .
H30A H 0.0316 0.6724 -0.2367 0.086 Uiso 1 1 calc R . .
C31 C 0.0667(3) 0.7591(5) -0.1976(8) 0.064(2) Uani 1 1 d . . .
C32 C 0.0752(3) 0.7626(5) -0.0837(8) 0.059(2) Uani 1 1 d . . .
N9 N 0.0649(2) 0.9138(3) 0.1328(5) 0.067(2) Uiso 1 1 d GD . .
C33 C 0.0729(2) 0.9789(4) 0.1273(7) 0.103(4) Uiso 1 1 d GD . .
H33A H 0.1009 0.9938 0.1074 0.124 Uiso 1 1 calc R . .
C34 C 0.0389(3) 1.0217(3) 0.1516(7) 0.140(6) Uiso 1 1 d GD . .
H34A H 0.0443 1.0652 0.1479 0.168 Uiso 1 1 calc R . .
C35 C -0.0030(3) 0.9994(4) 0.1814(5) 0.093(3) Uiso 1 1 d GD . .
C36 C -0.0110(2) 0.9343(5) 0.1869(7) 0.126(5) Uiso 1 1 d GD . .
H36A H -0.0391 0.9194 0.2068 0.151 Uiso 1 1 calc R . .
C37 C 0.0229(3) 0.8915(3) 0.1626(7) 0.118(5) Uiso 1 1 d GD . .
H37A H 0.0176 0.8480 0.1663 0.142 Uiso 1 1 calc R . .
C38 C -0.0437(7) 1.0437(14) 0.2015(18) 0.178(9) Uiso 1 1 d D . .
H38A H -0.0676 1.0348 0.1475 0.214 Uiso 1 1 calc R . .
H38B H -0.0552 1.0349 0.2730 0.214 Uiso 1 1 calc R . .
C39 C -0.0320(8) 1.1084(13) 0.1955(18) 0.176(8) Uiso 1 1 d D . .
H39A H -0.0242 1.1195 0.1217 0.211 Uiso 1 1 calc R . .
H39B H -0.0063 1.1175 0.2442 0.211 Uiso 1 1 calc R . .
C40 C -0.0753(3) 1.1481(5) 0.2312(9) 0.121(5) Uiso 1 1 d GD . .
C41 C -0.0652(2) 1.2127(5) 0.2357(8) 0.122(5) Uiso 1 1 d GD . .
H41A H -0.0359 1.2265 0.2240 0.146 Uiso 1 1 calc R . .
C42 C -0.0987(3) 1.2565(4) 0.2576(8) 0.120(5) Uiso 1 1 d GD . .
H42A H -0.0920 1.2997 0.2606 0.144 Uiso 1 1 calc R . .
N10 N -0.1424(2) 1.2358(4) 0.2751(6) 0.066(2) Uiso 1 1 d GD . .
C43 C -0.1525(3) 1.1713(4) 0.2706(8) 0.138(6) Uiso 1 1 d GD . .
H43A H -0.1817 1.1574 0.2823 0.165 Uiso 1 1 calc R . .
C44 C -0.1189(4) 1.1274(3) 0.2486(10) 0.138(6) Uiso 1 1 d G . .
H44A H -0.1257 1.0842 0.2456 0.166 Uiso 1 1 calc R . .
C45 C -0.2692(3) 1.2049(4) 0.3354(8) 0.056(2) Uani 1 1 d . . .
C46 C -0.2860(3) 1.1606(4) 0.4229(8) 0.055(2) Uani 1 1 d . . .
C47 C -0.3184(4) 1.1113(5) 0.4154(10) 0.074(3) Uani 1 1 d . . .
H47A H -0.3330 1.1004 0.3494 0.088 Uiso 1 1 calc R . .
C48 C -0.3271(4) 1.0802(5) 0.5108(9) 0.074(3) Uani 1 1 d . . .
H48A H -0.3480 1.0473 0.5101 0.089 Uiso 1 1 calc R . .
C49 C -0.3054(4) 1.0972(6) 0.6069(9) 0.073(3) Uani 1 1 d . . .
H49A H -0.3118 1.0749 0.6700 0.088 Uiso 1 1 calc R . .
C50 C -0.2752(4) 1.1450(5) 0.6136(9) 0.071(3) Uani 1 1 d . . .
H50A H -0.2612 1.1566 0.6800 0.085 Uiso 1 1 calc R . .
C51 C -0.2656(3) 1.1763(5) 0.5168(8) 0.059(2) Uani 1 1 d . . .
C52 C -0.2348(3) 1.2294(4) 0.4927(7) 0.057(2) Uani 1 1 d . . .
C53 C -0.1822(4) 1.3061(6) 0.5498(8) 0.071(3) Uani 1 1 d . . .
C54 C -0.1580(3) 1.3434(6) 0.6375(7) 0.068(3) Uani 1 1 d . . .
C55 C -0.1551(4) 1.3377(7) 0.7500(9) 0.086(3) Uani 1 1 d . . .
H55A H -0.1698 1.3042 0.7832 0.103 Uiso 1 1 calc R . .
C56 C -0.1322(6) 1.3779(8) 0.8101(12) 0.125(6) Uani 1 1 d . . .
H56A H -0.1314 1.3742 0.8858 0.150 Uiso 1 1 calc R . .
C57 C -0.1075(6) 1.4295(9) 0.7569(11) 0.122(6) Uani 1 1 d . . .
H57A H -0.0896 1.4571 0.7989 0.146 Uiso 1 1 calc R . .
C58 C -0.1109(4) 1.4368(7) 0.6480(10) 0.090(3) Uani 1 1 d . . .
H58A H -0.0968 1.4708 0.6147 0.108 Uiso 1 1 calc R . .
C59 C -0.1352(4) 1.3938(5) 0.5869(7) 0.067(3) Uani 1 1 d . . .
C60 C -0.1480(4) 1.3870(5) 0.4696(8) 0.065(3) Uani 1 1 d . . .
C61 C -0.1446(3) 1.4250(4) 0.2915(8) 0.062(2) Uani 1 1 d . . .
C62 C -0.1320(3) 1.4737(4) 0.2119(8) 0.061(2) Uani 1 1 d . . .
C63 C -0.1043(4) 1.5264(6) 0.2148(11) 0.083(3) Uani 1 1 d . . .
H63A H -0.0903 1.5384 0.2808 0.099 Uiso 1 1 calc R . .
C64 C -0.0971(4) 1.5605(6) 0.1260(12) 0.091(4) Uani 1 1 d . . .
H64A H -0.0764 1.5939 0.1297 0.109 Uiso 1 1 calc R . .
C65 C -0.1199(4) 1.5472(6) 0.0278(12) 0.089(4) Uani 1 1 d . . .
H65A H -0.1164 1.5739 -0.0318 0.106 Uiso 1 1 calc R . .
C66 C -0.1488(4) 1.4932(6) 0.0167(10) 0.080(3) Uani 1 1 d . . .
H66A H -0.1634 1.4821 -0.0491 0.096 Uiso 1 1 calc R . .
C67 C -0.1535(4) 1.4582(4) 0.1129(9) 0.071(3) Uani 1 1 d . . .
C68 C -0.1797(3) 1.3994(4) 0.1321(8) 0.060(2) Uani 1 1 d . . .
C69 C -0.2329(3) 1.3229(5) 0.0760(8) 0.063(2) Uani 1 1 d . . .
C70 C -0.2616(3) 1.2937(5) -0.0037(8) 0.063(2) Uani 1 1 d . . .
C71 C -0.2681(4) 1.3046(6) -0.1173(8) 0.075(3) Uani 1 1 d . . .
H71A H -0.2529 1.3376 -0.1507 0.090 Uiso 1 1 calc R . .
C72 C -0.2976(3) 1.2651(6) -0.1790(9) 0.073(3) Uani 1 1 d . . .
H72A H -0.3026 1.2718 -0.2535 0.087 Uiso 1 1 calc R . .
C73 C -0.3188(4) 1.2170(6) -0.1272(10) 0.078(3) Uani 1 1 d . . .
H73A H -0.3380 1.1906 -0.1681 0.094 Uiso 1 1 calc R . .
C74 C -0.3129(3) 1.2056(5) -0.0159(8) 0.066(2) Uani 1 1 d . . .
H74A H -0.3282 1.1726 0.0170 0.079 Uiso 1 1 calc R . .
C75 C -0.2833(3) 1.2449(5) 0.0463(7) 0.053(2) Uani 1 1 d . . .
C76 C -0.2686(3) 1.2440(4) 0.1566(7) 0.057(2) Uani 1 1 d . . .
O1W O 0.0000 1.3925(15) 1.0000 0.123 Uiso 0.55(3) 2 d SP . .
O2W O -0.1430(12) 1.1696(18) 0.898(3) 0.127 Uiso 0.311(19) 1 d P . .
O3W O -0.051(3) 1.387(5) 0.566(7) 0.160 Uiso 0.16(2) 1 d P . .
O4W O 0.0000 1.382(3) 0.5000 0.108 Uiso 0.23(3) 2 d SP . .
O5W O 0.0000 0.961(4) 0.5000 0.112 Uiso 0.20(3) 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N3 86.5(3) . . ?
N5 Zn1 N1 156.0(3) . . ?
N3 Zn1 N1 87.0(3) . . ?
N5 Zn1 N7 88.0(3) . . ?
N3 Zn1 N7 155.2(3) . . ?
N1 Zn1 N7 88.3(3) . . ?
N5 Zn1 N9 100.5(3) . . ?
N3 Zn1 N9 98.2(3) . . ?
N1 Zn1 N9 103.3(3) . . ?
N7 Zn1 N9 106.6(3) . . ?
N13 Zn2 N15 87.0(3) . . ?
N13 Zn2 N17 155.9(3) . . ?
N15 Zn2 N17 87.9(3) . . ?
N13 Zn2 N11 88.0(3) . . ?
N15 Zn2 N11 157.0(3) . . ?
N17 Zn2 N11 87.5(3) . . ?
N13 Zn2 N10 100.3(3) . . ?
N15 Zn2 N10 102.8(3) . . ?
N17 Zn2 N10 103.8(3) . . ?
N11 Zn2 N10 100.2(3) . . ?
C8 N1 C1 109.6(8) . . ?
C8 N1 Zn1 126.8(6) . . ?
C1 N1 Zn1 123.4(6) . . ?
C9 N2 C8 124.2(8) . . ?
C16 N3 C9 109.0(8) . . ?
C16 N3 Zn1 126.2(6) . . ?
C9 N3 Zn1 123.5(6) . . ?
C17 N4 C16 123.6(8) . . ?
C17 N5 C24 107.8(7) . . ?
C17 N5 Zn1 126.9(6) . . ?
C24 N5 Zn1 125.3(6) . . ?
C24 N6 C25 122.9(8) . . ?
C25 N7 C32 108.4(8) . . ?
C25 N7 Zn1 125.4(6) . . ?
C32 N7 Zn1 126.1(6) . . ?
C1 N8 C32 122.4(8) . . ?
C52 N11 C45 110.9(8) . . ?
C52 N11 Zn2 125.0(7) . . ?
C45 N11 Zn2 123.3(6) . . ?
C53 N12 C52 121.9(8) . . ?
C60 N13 C53 109.9(8) . . ?
C60 N13 Zn2 126.5(6) . . ?
C53 N13 Zn2 123.6(7) . . ?
C61 N14 C60 122.9(9) . . ?
C61 N15 C68 110.1(8) . . ?
C61 N15 Zn2 125.5(6) . . ?
C68 N15 Zn2 124.0(7) . . ?
C68 N16 C69 124.1(9) . . ?
C69 N17 C76 108.3(8) . . ?
C69 N17 Zn2 125.0(7) . . ?
C76 N17 Zn2 125.2(6) . . ?
C45 N18 C76 121.1(8) . . ?
N8 C1 N1 129.7(8) . . ?
N8 C1 C2 125.1(8) . . ?
N1 C1 C2 105.1(8) . . ?
C7 C2 C3 121.1(10) . . ?
C7 C2 C1 108.5(9) . . ?
C3 C2 C1 130.3(10) . . ?
C2 C3 C4 117.6(12) . . ?
C5 C4 C3 120.4(11) . . ?
C6 C5 C4 122.2(10) . . ?
C5 C6 C7 119.0(11) . . ?
C2 C7 C6 119.6(10) . . ?
C2 C7 C8 107.2(8) . . ?
C6 C7 C8 133.2(9) . . ?
N1 C8 N2 126.1(8) . . ?
N1 C8 C7 109.6(8) . . ?
N2 C8 C7 124.3(8) . . ?
N2 C9 N3 128.3(9) . . ?
N2 C9 C10 122.8(9) . . ?
N3 C9 C10 108.8(9) . . ?
C11 C10 C15 120.4(10) . . ?
C11 C10 C9 132.8(11) . . ?
C15 C10 C9 106.8(8) . . ?
C12 C11 C10 116.8(12) . . ?
C11 C12 C13 122.7(11) . . ?
C14 C13 C12 121.9(12) . . ?
C13 C14 C15 114.0(12) . . ?
C14 C15 C10 124.2(10) . . ?
C14 C15 C16 132.5(10) . . ?
C10 C15 C16 103.3(9) . . ?
N3 C16 N4 126.8(8) . . ?
N3 C16 C15 112.1(8) . . ?
N4 C16 C15 121.1(8) . . ?
N4 C17 N5 127.4(8) . . ?
N4 C17 C18 123.2(9) . . ?
N5 C17 C18 109.5(8) . . ?
C19 C18 C23 121.4(9) . . ?
C19 C18 C17 132.6(10) . . ?
C23 C18 C17 106.1(8) . . ?
C18 C19 C20 116.3(11) . . ?
C21 C20 C19 122.3(10) . . ?
C22 C21 C20 120.0(10) . . ?
C21 C22 C23 119.1(11) . . ?
C18 C23 C22 120.6(9) . . ?
C18 C23 C24 106.4(9) . . ?
C22 C23 C24 132.3(10) . . ?
N6 C24 N5 127.8(9) . . ?
N6 C24 C23 122.2(9) . . ?
N5 C24 C23 110.1(9) . . ?
N7 C25 N6 128.2(8) . . ?
N7 C25 C26 110.0(8) . . ?
N6 C25 C26 121.7(7) . . ?
C31 C26 C27 123.7(10) . . ?
C31 C26 C25 104.9(8) . . ?
C27 C26 C25 131.3(9) . . ?
C26 C27 C28 115.9(10) . . ?
C29 C28 C27 120.7(9) . . ?
C30 C29 C28 123.3(10) . . ?
C29 C30 C31 116.1(10) . . ?
C26 C31 C32 109.2(9) . . ?
C26 C31 C30 119.7(9) . . ?
C32 C31 C30 131.1(9) . . ?
N7 C32 N8 128.4(9) . . ?
N7 C32 C31 107.5(8) . . ?
N8 C32 C31 124.0(9) . . ?
C33 N9 C37 120.0 . . ?
C33 N9 Zn1 117.8(4) . . ?
C37 N9 Zn1 122.1(4) . . ?
N9 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C38 123.2(12) . . ?
C36 C35 C38 116.6(12) . . ?
C37 C36 C35 120.0 . . ?
C36 C37 N9 120.0 . . ?
C39 C38 C35 112.2(19) . . ?
C38 C39 C40 106.6(19) . . ?
C41 C40 C44 120.0 . . ?
C41 C40 C39 110.1(12) . . ?
C44 C40 C39 129.7(12) . . ?
C40 C41 C42 120.0 . . ?
N10 C42 C41 120.0 . . ?
C42 N10 C43 120.0 . . ?
C42 N10 Zn2 121.6(4) . . ?
C43 N10 Zn2 118.3(4) . . ?
C44 C43 N10 120.0 . . ?
C43 C44 C40 120.0 . . ?
N18 C45 N11 131.8(9) . . ?
N18 C45 C46 122.7(8) . . ?
N11 C45 C46 105.5(8) . . ?
C51 C46 C47 121.8(9) . . ?
C51 C46 C45 108.1(8) . . ?
C47 C46 C45 130.1(10) . . ?
C48 C47 C46 116.2(11) . . ?
C49 C48 C47 120.9(11) . . ?
C50 C49 C48 122.5(10) . . ?
C49 C50 C51 117.1(11) . . ?
C46 C51 C50 121.5(10) . . ?
C46 C51 C52 106.3(8) . . ?
C50 C51 C52 132.2(9) . . ?
N11 C52 N12 128.9(9) . . ?
N11 C52 C51 109.1(8) . . ?
N12 C52 C51 121.9(8) . . ?
N12 C53 N13 130.0(9) . . ?
N12 C53 C54 122.6(9) . . ?
N13 C53 C54 107.2(9) . . ?
C55 C54 C59 119.3(10) . . ?
C55 C54 C53 133.0(10) . . ?
C59 C54 C53 107.7(8) . . ?
C56 C55 C54 121.5(12) . . ?
C55 C56 C57 119.1(13) . . ?
C58 C57 C56 120.2(13) . . ?
C57 C58 C59 119.2(13) . . ?
C58 C59 C54 120.6(9) . . ?
C58 C59 C60 135.2(11) . . ?
C54 C59 C60 104.1(9) . . ?
N13 C60 N14 127.8(9) . . ?
N13 C60 C59 111.0(8) . . ?
N14 C60 C59 121.1(9) . . ?
N14 C61 N15 128.3(8) . . ?
N14 C61 C62 122.9(9) . . ?
N15 C61 C62 108.5(9) . . ?
C63 C62 C67 117.7(10) . . ?
C63 C62 C61 135.1(10) . . ?
C67 C62 C61 107.2(8) . . ?
C64 C63 C62 121.8(12) . . ?
C63 C64 C65 120.8(12) . . ?
C64 C65 C66 121.1(11) . . ?
C67 C66 C65 114.6(12) . . ?
C62 C67 C66 123.7(10) . . ?
C62 C67 C68 106.4(8) . . ?
C66 C67 C68 129.8(11) . . ?
N16 C68 N15 128.5(9) . . ?
N16 C68 C67 123.7(9) . . ?
N15 C68 C67 107.8(9) . . ?
N16 C69 N17 127.1(10) . . ?
N16 C69 C70 124.5(9) . . ?
N17 C69 C70 108.3(9) . . ?
C75 C70 C69 107.3(8) . . ?
C75 C70 C71 120.9(10) . . ?
C69 C70 C71 131.7(10) . . ?
C72 C71 C70 119.4(11) . . ?
C73 C72 C71 118.4(10) . . ?
C72 C73 C74 123.0(11) . . ?
C73 C74 C75 118.8(10) . . ?
C70 C75 C76 107.9(8) . . ?
C70 C75 C74 119.5(9) . . ?
C76 C75 C74 132.6(9) . . ?
N17 C76 N18 127.3(9) . . ?
N17 C76 C75 108.2(8) . . ?
N18 C76 C75 124.5(9) . . ?
O3W O4W O3W 173(8) . 2_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.021(7) . ?
Zn1 N3 2.022(7) . ?
Zn1 N1 2.034(8) . ?
Zn1 N7 2.042(8) . ?
Zn1 N9 2.132(6) . ?
Zn2 N13 2.015(8) . ?
Zn2 N15 2.022(8) . ?
Zn2 N17 2.027(7) . ?
Zn2 N11 2.046(8) . ?
Zn2 N10 2.118(7) . ?
N1 C8 1.332(11) . ?
N1 C1 1.410(11) . ?
N2 C9 1.315(12) . ?
N2 C8 1.344(12) . ?
N3 C16 1.350(12) . ?
N3 C9 1.380(12) . ?
N4 C17 1.303(11) . ?
N4 C16 1.357(12) . ?
N5 C17 1.362(12) . ?
N5 C24 1.374(12) . ?
N6 C24 1.350(12) . ?
N6 C25 1.351(12) . ?
N7 C25 1.342(11) . ?
N7 C32 1.351(11) . ?
N8 C1 1.322(11) . ?
N8 C32 1.353(11) . ?
N11 C52 1.329(11) . ?
N11 C45 1.351(12) . ?
N12 C53 1.326(14) . ?
N12 C52 1.341(13) . ?
N13 C60 1.342(13) . ?
N13 C53 1.378(12) . ?
N14 C61 1.303(13) . ?
N14 C60 1.348(13) . ?
N15 C61 1.359(12) . ?
N15 C68 1.379(12) . ?
N16 C68 1.317(13) . ?
N16 C69 1.328(12) . ?
N17 C69 1.367(12) . ?
N17 C76 1.371(12) . ?
N18 C45 1.311(12) . ?
N18 C76 1.376(11) . ?
C1 C2 1.467(13) . ?
C2 C7 1.350(14) . ?
C2 C3 1.399(15) . ?
C3 C4 1.404(15) . ?
C4 C5 1.360(16) . ?
C5 C6 1.330(16) . ?
C6 C7 1.430(13) . ?
C7 C8 1.438(13) . ?
C9 C10 1.496(14) . ?
C10 C11 1.365(13) . ?
C10 C15 1.447(15) . ?
C11 C12 1.327(17) . ?
C12 C13 1.48(2) . ?
C13 C14 1.355(16) . ?
C14 C15 1.377(14) . ?
C15 C16 1.495(14) . ?
C17 C18 1.459(13) . ?
C18 C19 1.379(14) . ?
C18 C23 1.401(14) . ?
C19 C20 1.437(16) . ?
C20 C21 1.393(17) . ?
C21 C22 1.363(15) . ?
C22 C23 1.415(14) . ?
C23 C24 1.434(13) . ?
C25 C26 1.419(13) . ?
C26 C31 1.355(14) . ?
C26 C27 1.407(14) . ?
C27 C28 1.444(15) . ?
C28 C29 1.393(17) . ?
C29 C30 1.364(14) . ?
C30 C31 1.500(14) . ?
C31 C32 1.411(13) . ?
N9 C33 1.3900 . ?
N9 C37 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 C38 1.55(2) . ?
C36 C37 1.3900 . ?
C38 C39 1.41(3) . ?
C39 C40 1.60(2) . ?
C40 C41 1.3900 . ?
C40 C44 1.3900 . ?
C41 C42 1.3900 . ?
C42 N10 1.3900 . ?
N10 C43 1.3900 . ?
C43 C44 1.3900 . ?
C45 C46 1.519(12) . ?
C46 C51 1.321(14) . ?
C46 C47 1.414(14) . ?
C47 C48 1.372(15) . ?
C48 C49 1.367(16) . ?
C49 C50 1.348(15) . ?
C50 C51 1.395(13) . ?
C51 C52 1.480(13) . ?
C53 C54 1.491(14) . ?
C54 C55 1.383(14) . ?
C54 C59 1.412(15) . ?
C55 C56 1.295(18) . ?
C56 C57 1.48(2) . ?
C57 C58 1.342(17) . ?
C58 C59 1.362(16) . ?
C59 C60 1.481(13) . ?
C61 C62 1.472(13) . ?
C62 C63 1.378(15) . ?
C62 C67 1.388(15) . ?
C63 C64 1.327(16) . ?
C64 C65 1.388(18) . ?
C65 C66 1.424(17) . ?
C66 C67 1.400(14) . ?
C67 C68 1.484(13) . ?
C69 C70 1.412(14) . ?
C70 C75 1.367(14) . ?
C70 C71 1.416(14) . ?
C71 C72 1.407(15) . ?
C72 C73 1.359(16) . ?
C73 C74 1.389(15) . ?
C74 C75 1.408(14) . ?
C75 C76 1.405(13) . ?
O3W O4W 1.74(8) . ?
O4W O3W 1.74(8) 2_556 ?
