#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:49:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179675 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/27/4512709.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_4512709
loop_
_publ_author_name
'Wang, Zhong-Jie'
'Qin, Ling'
'Zhang, Xin'
'Chen, Jin-Xi'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, Characterizations, Luminescent Properties, and Controlling
 Interpenetration of Five Metal--Organic Frameworks Based on
 Bis(4-(pyridine-4-yl)phenyl)amine
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1303
_journal_paper_doi               10.1021/cg501708b
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C60 H42 N6 O8 Zn2'
_chemical_formula_weight         1105.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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
_cell_angle_beta                 117.343(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.013(4)
_cell_length_b                   14.177(3)
_cell_length_c                   33.261(5)
_cell_measurement_reflns_used    6944
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.34
_cell_volume                     8383(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_sigmaI/netI    0.1333
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            58377
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.8572
_exptl_absorpt_correction_T_min  0.8378
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_density_meas      0.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_platon_squeeze_details          ' '
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         14551
_refine_ls_number_restraints     1299
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0885
_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)+(0.1187P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2447
_reflns_number_gt                5786
_reflns_number_total             14551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501708b_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4512709--4512713.cif.'
_cod_original_sg_symbol_H-M      'P21/c    '
_cod_database_code               4512709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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 0.5098(4) 0.5024(6) 0.1741(2) 0.0974(17) Uani 1 1 d U
H1 H 0.4748 0.5406 0.1774 0.117 Uiso 1 1 calc R
C2 C 0.5255(4) 0.5208(6) 0.1394(2) 0.1059(17) Uani 1 1 d U
H2 H 0.5001 0.5702 0.1200 0.127 Uiso 1 1 calc R
C3 C 0.5748(4) 0.4724(6) 0.1316(2) 0.0917(15) Uani 1 1 d U
C4 C 0.6023(4) 0.3959(6) 0.1589(2) 0.1089(17) Uani 1 1 d U
H4 H 0.6346 0.3546 0.1547 0.131 Uiso 1 1 calc R
C5 C 0.5818(4) 0.3787(6) 0.1939(2) 0.1034(18) Uani 1 1 d U
H5 H 0.5993 0.3241 0.2112 0.124 Uiso 1 1 calc R
C6 C 0.5933(4) 0.4929(6) 0.0955(2) 0.0971(15) Uani 1 1 d U
C7 C 0.5468(5) 0.5506(6) 0.0607(3) 0.1149(17) Uani 1 1 d U
H7 H 0.5022 0.5725 0.0597 0.138 Uiso 1 1 calc R
C8 C 0.5663(5) 0.5772(6) 0.0258(3) 0.1166(18) Uani 1 1 d U
H8 H 0.5372 0.6205 0.0036 0.140 Uiso 1 1 calc R
C9 C 0.6304(4) 0.5361(6) 0.0258(2) 0.0942(15) Uani 1 1 d U
C10 C 0.6650(4) 0.4735(6) 0.0560(2) 0.1044(17) Uani 1 1 d U
H10 H 0.7047 0.4414 0.0549 0.125 Uiso 1 1 calc R
C11 C 0.6462(4) 0.4512(6) 0.0901(2) 0.1093(17) Uani 1 1 d U
H11 H 0.6732 0.4035 0.1102 0.131 Uiso 1 1 calc R
C12 C 0.6275(4) 0.6229(6) -0.0406(2) 0.0925(15) Uani 1 1 d U
C13 C 0.5958(4) 0.7042(6) -0.0378(2) 0.1080(17) Uani 1 1 d U
H13 H 0.5843 0.7119 -0.0139 0.130 Uiso 1 1 calc R
C14 C 0.5791(4) 0.7769(6) -0.0682(2) 0.1076(17) Uani 1 1 d U
H14 H 0.5582 0.8324 -0.0641 0.129 Uiso 1 1 calc R
C15 C 0.5929(4) 0.7682(6) -0.1039(2) 0.0879(14) Uani 1 1 d U
C16 C 0.6242(4) 0.6856(6) -0.1065(2) 0.0947(16) Uani 1 1 d U
H16 H 0.6341 0.6772 -0.1310 0.114 Uiso 1 1 calc R
C17 C 0.6421(4) 0.6151(6) -0.0767(2) 0.0960(16) Uani 1 1 d U
H17 H 0.6644 0.5606 -0.0806 0.115 Uiso 1 1 calc R
C18 C 0.5751(4) 0.8438(6) -0.1365(2) 0.0879(15) Uani 1 1 d U
C19 C 0.5698(4) 0.9357(6) -0.1274(2) 0.1002(17) Uani 1 1 d U
H19 H 0.5789 0.9520 -0.0982 0.120 Uiso 1 1 calc R
C20 C 0.5514(5) 1.0064(6) -0.1592(2) 0.1003(18) Uani 1 1 d U
H20 H 0.5452 1.0674 -0.1512 0.120 Uiso 1 1 calc R
C21 C 0.5511(5) 0.9037(7) -0.2089(2) 0.1022(19) Uani 1 1 d U
H21 H 0.5442 0.8898 -0.2379 0.123 Uiso 1 1 calc R
C22 C 0.5693(4) 0.8305(6) -0.1796(2) 0.0985(17) Uani 1 1 d U
H22 H 0.5781 0.7712 -0.1882 0.118 Uiso 1 1 calc R
C23 C -0.1630(4) 0.6514(6) 0.0043(2) 0.0919(17) Uani 1 1 d U
H23 H -0.1987 0.6324 0.0132 0.110 Uiso 1 1 calc R
C24 C -0.1805(4) 0.7313(6) -0.0240(2) 0.0961(17) Uani 1 1 d U
H24 H -0.2255 0.7637 -0.0329 0.115 Uiso 1 1 calc R
C25 C -0.1285(4) 0.7601(5) -0.0382(2) 0.0785(14) Uani 1 1 d U
C26 C -0.0617(3) 0.7114(5) -0.0188(2) 0.0782(15) Uani 1 1 d U
H26 H -0.0227 0.7321 -0.0245 0.094 Uiso 1 1 calc R
C27 C -0.0496(4) 0.6338(5) 0.0084(2) 0.0783(16) Uani 1 1 d U
H27 H -0.0035 0.6029 0.0194 0.094 Uiso 1 1 calc R
C28 C -0.1456(4) 0.8336(5) -0.0708(2) 0.0778(14) Uani 1 1 d U
C29 C -0.2119(4) 0.8831(5) -0.0883(2) 0.0870(15) Uani 1 1 d U
H29 H -0.2450 0.8734 -0.0762 0.104 Uiso 1 1 calc R
C30 C -0.2310(4) 0.9464(5) -0.1231(2) 0.0888(16) Uani 1 1 d U
H30 H -0.2763 0.9789 -0.1339 0.107 Uiso 1 1 calc R
C31 C -0.1834(4) 0.9621(5) -0.1421(2) 0.0808(14) Uani 1 1 d U
C32 C -0.1170(4) 0.9171(5) -0.1237(2) 0.0867(15) Uani 1 1 d U
H32 H -0.0830 0.9292 -0.1350 0.104 Uiso 1 1 calc R
C33 C -0.0977(4) 0.8544(5) -0.0893(2) 0.0865(15) Uani 1 1 d U
H33 H -0.0512 0.8246 -0.0777 0.104 Uiso 1 1 calc R
C34 C -0.1853(4) 1.0253(6) -0.2122(2) 0.0905(15) Uani 1 1 d U
C35 C -0.2002(4) 1.1020(6) -0.2392(2) 0.0968(16) Uani 1 1 d U
H35 H -0.2197 1.1560 -0.2327 0.116 Uiso 1 1 calc R
C36 C -0.1870(4) 1.1010(6) -0.2759(2) 0.0942(16) Uani 1 1 d U
H36 H -0.1977 1.1552 -0.2935 0.113 Uiso 1 1 calc R
C37 C -0.1593(4) 1.0260(5) -0.2878(2) 0.0880(14) Uani 1 1 d U
C38 C -0.1443(5) 0.9471(6) -0.2611(2) 0.1067(17) Uani 1 1 d U
H38 H -0.1255 0.8936 -0.2686 0.128 Uiso 1 1 calc R
C39 C -0.1569(5) 0.9452(6) -0.2226(2) 0.1042(17) Uani 1 1 d U
H39 H -0.1462 0.8914 -0.2047 0.125 Uiso 1 1 calc R
C40 C -0.1453(4) 1.0251(6) -0.3275(2) 0.0892(15) Uani 1 1 d U
C41 C -0.1453(4) 1.1023(6) -0.3488(2) 0.0957(16) Uani 1 1 d U
H41 H -0.1558 1.1600 -0.3397 0.115 Uiso 1 1 calc R
C42 C -0.1296(4) 1.0974(7) -0.3855(2) 0.1015(18) Uani 1 1 d U
H42 H -0.1290 1.1540 -0.3995 0.122 Uiso 1 1 calc R
C43 C -0.1209(5) 0.9453(6) -0.3823(2) 0.1012(19) Uani 1 1 d U
H43 H -0.1146 0.8883 -0.3940 0.121 Uiso 1 1 calc R
C44 C -0.1348(4) 0.9427(6) -0.3457(2) 0.1030(17) Uani 1 1 d U
H44 H -0.1372 0.8850 -0.3331 0.124 Uiso 1 1 calc R
C45 C 0.3727(5) 0.4343(8) 0.2086(3) 0.0930(19) Uani 1 1 d U
C46 C 0.2882(4) 0.4256(6) 0.1782(2) 0.0818(16) Uani 1 1 d U
C47 C 0.2525(4) 0.3489(6) 0.1843(2) 0.0959(18) Uani 1 1 d U
H47 H 0.2794 0.3024 0.2052 0.115 Uiso 1 1 calc R
C48 C 0.1731(4) 0.3420(6) 0.1578(2) 0.0924(18) Uani 1 1 d U
H48 H 0.1479 0.2894 0.1607 0.111 Uiso 1 1 calc R
C49 C 0.1349(4) 0.4093(6) 0.1292(2) 0.0764(16) Uani 1 1 d U
C50 C 0.1726(4) 0.4823(6) 0.1248(2) 0.0962(18) Uani 1 1 d U
H50 H 0.1463 0.5292 0.1039 0.115 Uiso 1 1 calc R
C51 C 0.2501(4) 0.4909(6) 0.1505(2) 0.0945(18) Uani 1 1 d U
H51 H 0.2744 0.5443 0.1476 0.113 Uiso 1 1 calc R
C52 C 0.0521(4) 0.4091(6) 0.1019(2) 0.0697(15) Uani 1 1 d U
C53 C 0.6316(4) 0.3080(5) 0.3133(2) 0.0753(15) Uani 1 1 d U
C54 C 0.6758(3) 0.2548(5) 0.35630(19) 0.0674(14) Uani 1 1 d U
C55 C 0.7546(3) 0.2569(5) 0.3780(2) 0.0800(15) Uani 1 1 d U
H55 H 0.7802 0.2890 0.3648 0.096 Uiso 1 1 calc R
C56 C 0.7940(3) 0.2114(5) 0.4187(2) 0.0746(15) Uani 1 1 d U
H56 H 0.8462 0.2147 0.4336 0.089 Uiso 1 1 calc R
C57 C 0.7569(3) 0.1617(4) 0.43717(19) 0.0635(14) Uani 1 1 d U
C58 C 0.6830(3) 0.1610(5) 0.41767(19) 0.0718(14) Uani 1 1 d U
H58 H 0.6583 0.1302 0.4317 0.086 Uiso 1 1 calc R
C59 C 0.6411(3) 0.2057(5) 0.3763(2) 0.0719(14) Uani 1 1 d U
H59 H 0.5889 0.2018 0.3623 0.086 Uiso 1 1 calc R
C60 C 0.8013(4) 0.1111(5) 0.4807(2) 0.0716(15) Uani 1 1 d U
N1 N 0.5402(3) 0.4353(4) 0.20279(16) 0.0752(16) Uani 1 1 d U
N2 N 0.6473(3) 0.5534(4) -0.00947(18) 0.0881(17) Uani 1 1 d .
H2A H 0.6762 0.5116 -0.0121 0.106 Uiso 1 1 calc R
N3 N 0.5421(3) 0.9913(4) -0.20085(15) 0.0726(15) Uani 1 1 d .
N4 N -0.1008(3) 0.6014(4) 0.01939(16) 0.0760(16) Uani 1 1 d .
N5 N -0.2058(3) 1.0255(4) -0.17689(17) 0.0934(19) Uani 1 1 d .
H5A H -0.2353 1.0699 -0.1773 0.112 Uiso 1 1 calc R
N6 N -0.1159(2) 1.0229(4) -0.40155(15) 0.0616(13) Uani 1 1 d .
O1 O 0.6665(3) 0.3607(4) 0.29985(15) 0.1081(18) Uani 1 1 d .
O2 O 0.5627(2) 0.3000(3) 0.29423(13) 0.0764(12) Uani 1 1 d .
O3 O 0.8728(2) 0.1157(3) 0.49931(13) 0.0828(13) Uani 1 1 d .
O4 O 0.7672(2) 0.0631(4) 0.49647(14) 0.0880(14) Uani 1 1 d .
O5 O 0.4095(2) 0.3678(4) 0.22630(15) 0.0938(16) Uani 1 1 d .
O6 O 0.3986(3) 0.5143(5) 0.21068(19) 0.1180(19) Uani 1 1 d .
O7 O 0.0158(3) 0.3415(4) 0.10565(14) 0.0870(14) Uani 1 1 d .
O8 O 0.0225(2) 0.4788(4) 0.07741(14) 0.0826(13) Uani 1 1 d .
Zn1 Zn 0.51515(4) 0.40659(6) 0.25407(2) 0.0649(3) Uani 1 1 d .
Zn2 Zn -0.08613(4) 0.47507(6) 0.04891(2) 0.0697(3) 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 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
N1 C1 C2 124.1(7) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C3 C2 C1 123.6(7) . .
C3 C2 H2 118.2 . .
C1 C2 H2 118.2 . .
C2 C3 C4 113.1(6) . .
C2 C3 C6 124.1(7) . .
C4 C3 C6 122.6(7) . .
C3 C4 C5 120.3(7) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
N1 C5 C4 122.8(7) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C11 C6 C7 115.7(6) . .
C11 C6 C3 124.4(7) . .
C7 C6 C3 119.3(7) . .
C6 C7 C8 120.5(7) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C9 C8 C7 118.5(7) . .
C9 C8 H8 120.8 . .
C7 C8 H8 120.8 . .
C10 C9 N2 122.1(7) . .
C10 C9 C8 117.0(6) . .
N2 C9 C8 120.2(6) . .
C9 C10 C11 123.2(7) . .
C9 C10 H10 118.4 . .
C11 C10 H10 118.4 . .
C6 C11 C10 123.8(7) . .
C6 C11 H11 118.1 . .
C10 C11 H11 118.1 . .
C13 C12 C17 115.5(7) . .
C13 C12 N2 123.9(6) . .
C17 C12 N2 120.6(7) . .
C12 C13 C14 123.9(7) . .
C12 C13 H13 118.0 . .
C14 C13 H13 118.0 . .
C15 C14 C13 120.2(8) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 115.3(7) . .
C16 C15 C18 123.7(6) . .
C14 C15 C18 120.9(7) . .
C17 C16 C15 125.1(6) . .
C17 C16 H16 117.4 . .
C15 C16 H16 117.4 . .
C16 C17 C12 119.9(7) . .
C16 C17 H17 120.0 . .
C12 C17 H17 120.0 . .
C19 C18 C22 112.5(7) . .
C19 C18 C15 124.2(6) . .
C22 C18 C15 123.0(7) . .
C18 C19 C20 123.3(7) . .
C18 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
N3 C20 C19 122.9(7) . .
N3 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
N3 C21 C22 127.0(7) . .
N3 C21 H21 116.5 . .
C22 C21 H21 116.5 . .
C21 C22 C18 120.2(7) . .
C21 C22 H22 119.9 . .
C18 C22 H22 119.9 . .
N4 C23 C24 126.1(6) . .
N4 C23 H23 117.0 . .
C24 C23 H23 117.0 . .
C25 C24 C23 118.0(7) . .
C25 C24 H24 121.0 . .
C23 C24 H24 121.0 . .
C26 C25 C24 114.4(6) . .
C26 C25 C28 124.4(6) . .
C24 C25 C28 121.2(6) . .
C25 C26 C27 123.4(6) . .
C25 C26 H26 118.3 . .
C27 C26 H26 118.3 . .
N4 C27 C26 122.5(6) . .
N4 C27 H27 118.8 . .
C26 C27 H27 118.8 . .
C29 C28 C33 115.8(6) . .
C29 C28 C25 122.8(6) . .
C33 C28 C25 121.2(6) . .
C28 C29 C30 122.1(6) . .
C28 C29 H29 118.9 . .
C30 C29 H29 118.9 . .
C29 C30 C31 120.5(7) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C32 C31 N5 124.7(6) . .
C32 C31 C30 117.4(6) . .
N5 C31 C30 117.8(6) . .
C31 C32 C33 122.2(6) . .
C31 C32 H32 118.9 . .
C33 C32 H32 118.9 . .
C32 C33 C28 121.7(6) . .
C32 C33 H33 119.1 . .
C28 C33 H33 119.1 . .
C35 C34 C39 118.9(6) . .
C35 C34 N5 119.5(7) . .
C39 C34 N5 121.3(7) . .
C34 C35 C36 120.9(7) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C37 C36 C35 123.3(7) . .
C37 C36 H36 118.3 . .
C35 C36 H36 118.3 . .
C36 C37 C38 117.0(6) . .
C36 C37 C40 123.1(7) . .
C38 C37 C40 119.9(7) . .
C37 C38 C39 121.6(7) . .
C37 C38 H38 119.2 . .
C39 C38 H38 119.2 . .
C34 C39 C38 118.3(7) . .
C34 C39 H39 120.8 . .
C38 C39 H39 120.8 . .
C41 C40 C44 115.7(6) . .
C41 C40 C37 122.0(7) . .
C44 C40 C37 122.2(7) . .
C40 C41 C42 119.4(8) . .
C40 C41 H41 120.3 . .
C42 C41 H41 120.3 . .
N6 C42 C41 126.1(8) . .
N6 C42 H42 117.0 . .
C41 C42 H42 117.0 . .
N6 C43 C44 123.6(8) . .
N6 C43 H43 118.2 . .
C44 C43 H43 118.2 . .
C43 C44 C40 120.2(8) . .
C43 C44 H44 119.9 . .
C40 C44 H44 119.9 . .
O5 C45 O6 123.9(9) . .
O5 C45 C46 121.1(9) . .
O6 C45 C46 114.8(9) . .
C51 C46 C47 120.1(7) . .
C51 C46 C45 122.1(8) . .
C47 C46 C45 117.5(8) . .
C46 C47 C48 118.4(7) . .
C46 C47 H47 120.8 . .
C48 C47 H47 120.8 . .
C49 C48 C47 120.6(8) . .
C49 C48 H48 119.7 . .
C47 C48 H48 119.7 . .
C50 C49 C48 118.4(7) . .
C50 C49 C52 117.8(7) . .
C48 C49 C52 123.8(7) . .
C49 C50 C51 121.9(8) . .
C49 C50 H50 119.0 . .
C51 C50 H50 119.0 . .
C46 C51 C50 120.5(8) . .
C46 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
O7 C52 O8 123.6(6) . .
O7 C52 C49 118.8(7) . .
O8 C52 C49 117.6(7) . .
O1 C53 O2 123.7(6) . .
O1 C53 C54 117.8(6) . .
O2 C53 C54 118.5(6) . .
C59 C54 C55 117.9(6) . .
C59 C54 C53 121.2(6) . .
C55 C54 C53 120.8(6) . .
C56 C55 C54 119.8(6) . .
C56 C55 H55 120.1 . .
C54 C55 H55 120.1 . .
C57 C56 C55 120.3(6) . .
C57 C56 H56 119.9 . .
C55 C56 H56 119.9 . .
C58 C57 C56 120.4(6) . .
C58 C57 C60 120.6(6) . .
C56 C57 C60 119.0(5) . .
C57 C58 C59 121.0(6) . .
C57 C58 H58 119.5 . .
C59 C58 H58 119.5 . .
C54 C59 C58 120.5(5) . .
C54 C59 H59 119.8 . .
C58 C59 H59 119.8 . .
O4 C60 O3 122.6(6) . .
O4 C60 C57 118.6(6) . .
O3 C60 C57 118.8(6) . .
C1 N1 C5 115.3(6) . .
C1 N1 Zn1 123.9(5) . .
C5 N1 Zn1 120.3(5) . .
C12 N2 C9 132.7(6) . .
C12 N2 H2A 113.6 . .
C9 N2 H2A 113.6 . .
C21 N3 C20 113.7(6) . .
C21 N3 Zn1 124.1(4) . 4_575
C20 N3 Zn1 122.2(5) . 4_575
C27 N4 C23 115.2(6) . .
C27 N4 Zn2 119.4(5) . .
C23 N4 Zn2 124.8(5) . .
C31 N5 C34 126.6(6) . .
C31 N5 H5A 116.7 . .
C34 N5 H5A 116.7 . .
C42 N6 C43 114.7(6) . .
C42 N6 Zn2 122.7(5) . 4_575
C43 N6 Zn2 122.6(5) . 4_575
C53 O2 Zn1 111.1(4) . .
C60 O3 Zn2 108.6(4) . 4_666
C45 O5 Zn1 107.7(6) . .
C52 O8 Zn2 112.9(4) . .
O2 Zn1 O5 100.8(2) . .
O2 Zn1 N3 99.8(2) . 4_576
O5 Zn1 N3 115.1(2) . 4_576
O2 Zn1 N1 120.0(2) . .
O5 Zn1 N1 106.9(2) . .
N3 Zn1 N1 113.9(2) 4_576 .
O8 Zn2 O3 112.05(19) . 4_465
O8 Zn2 N6 106.86(18) . 4_576
O3 Zn2 N6 122.6(2) 4_465 4_576
O8 Zn2 N4 95.4(2) . .
O3 Zn2 N4 105.4(2) 4_465 .
N6 Zn2 N4 111.2(2) 4_576 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.285(8) .
C1 C2 1.353(9) .
C1 H1 0.9300 .
C2 C3 1.322(9) .
C2 H2 0.9300 .
C3 C4 1.358(9) .
C3 C6 1.439(8) .
C4 C5 1.422(9) .
C4 H4 0.9300 .
C5 N1 1.286(8) .
C5 H5 0.9300 .
C6 C11 1.296(9) .
C6 C7 1.375(9) .
C7 C8 1.435(9) .
C7 H7 0.9300 .
C8 C9 1.408(9) .
C8 H8 0.9300 .
C9 C10 1.278(9) .
C9 N2 1.385(7) .
C10 C11 1.386(9) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.338(10) .
C12 C17 1.367(8) .
C12 N2 1.349(8) .
C13 C14 1.375(10) .
C13 H13 0.9300 .
C14 C15 1.340(8) .
C14 H14 0.9300 .
C15 C16 1.350(9) .
C15 C18 1.447(9) .
C16 C17 1.336(9) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.352(9) .
C18 C22 1.398(8) .
C19 C20 1.381(9) .
C19 H19 0.9300 .
C20 N3 1.327(7) .
C20 H20 0.9300 .
C21 N3 1.300(9) .
C21 C22 1.354(9) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 N4 1.315(8) .
C23 C24 1.410(9) .
C23 H23 0.9300 .
C24 C25 1.386(8) .
C24 H24 0.9300 .
C25 C26 1.374(8) .
C25 C28 1.429(9) .
C26 C27 1.373(9) .
C26 H26 0.9300 .
C27 N4 1.320(7) .
C27 H27 0.9300 .
C28 C29 1.372(8) .
C28 C33 1.386(8) .
C29 C30 1.371(9) .
C29 H29 0.9300 .
C30 C31 1.384(9) .
C30 H30 0.9300 .
C31 C32 1.342(9) .
C31 N5 1.367(8) .
C32 C33 1.359(9) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.354(9) .
C34 C39 1.384(9) .
C34 N5 1.410(7) .
C35 C36 1.360(8) .
C35 H35 0.9300 .
C36 C37 1.341(9) .
C36 H36 0.9300 .
C37 C38 1.371(9) .
C37 C40 1.470(8) .
C38 C39 1.415(9) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C41 1.304(9) .
C40 C44 1.376(10) .
C41 C42 1.395(9) .
C41 H41 0.9300 .
C42 N6 1.269(8) .
C42 H42 0.9300 .
C43 N6 1.300(8) .
C43 C44 1.369(9) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 O5 1.174(9) .
C45 O6 1.235(9) .
C45 C46 1.525(11) .
C46 C51 1.282(9) .
C46 C47 1.366(10) .
C47 C48 1.423(9) .
C47 H47 0.9300 .
C48 C49 1.316(9) .
C48 H48 0.9300 .
C49 C50 1.328(9) .
C49 C52 1.480(9) .
C50 C51 1.391(10) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 O7 1.243(8) .
C52 O8 1.245(8) .
C53 O1 1.238(7) .
C53 O2 1.230(7) .
C53 C54 1.495(8) .
C54 C59 1.354(8) .
C54 C55 1.402(8) .
C55 C56 1.376(8) .
C55 H55 0.9300 .
C56 C57 1.357(8) .
C56 H56 0.9300 .
C57 C58 1.315(8) .
C57 C60 1.490(8) .
C58 C59 1.392(8) .
C58 H58 0.9300 .
C59 H59 0.9300 .
C60 O4 1.238(7) .
C60 O3 1.273(7) .
N1 Zn1 2.027(5) .
N2 H2A 0.8600 .
N3 Zn1 1.973(5) 4_575
N4 Zn2 1.998(6) .
N5 H5A 0.8600 .
N6 Zn2 1.993(5) 4_575
O2 Zn1 1.951(4) .
O3 Zn2 1.952(4) 4_666
O5 Zn1 1.957(4) .
O8 Zn2 1.932(4) .
Zn1 N3 1.973(5) 4_576
Zn2 O3 1.952(4) 4_465
Zn2 N6 1.993(5) 4_576
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
1 0.007 -0.021 0.003 4160.4 59.8
