#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:29:57 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223526 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/19/7231980.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_7231980
loop_
_publ_author_name
'Zhang, Xiutang'
'Chen, Hongtai'
'Li, Bin'
'Liu, Guangzeng'
'Liu, Xinzheng'
_publ_section_title
;
 Construction of functional coordination polymers derived from designed
 flexible bis(4-carboxybenzyl)amine
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1231
_journal_paper_doi               10.1039/C8CE01418C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C60 H58 N10 O10 Zn2'
_chemical_formula_weight         1209.90
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_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
_audit_update_record
;
2017-08-12 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.8270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4892(11)
_cell_length_b                   16.7208(10)
_cell_length_c                   19.5898(16)
_cell_measurement_reflns_used    5647
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.685
_cell_measurement_theta_min      2.973
_cell_volume                     5538.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_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  0.1331
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31954
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.8685
_exptl_absorpt_correction_T_min  0.7654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.234
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9610
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0747
_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)+(0.0352P)²+46.7133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                6863
_reflns_number_total             9610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01418c2.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 7231979--7231982.cif.'
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7231980
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
Zn1 Zn -0.43783(6) -1.18579(6) -0.09428(6) 0.0406(3) Uani 1 1 d .
Zn2 Zn -0.34349(6) -0.43585(6) -0.40573(6) 0.0404(3) Uani 1 1 d .
N6 N -0.3789(4) -0.9490(4) -0.4744(4) 0.0370(18) Uani 1 1 d .
H6 H -0.3979 -0.9205 -0.4511 0.044 Uiso 1 1 calc RD
N1 N -0.4038(4) -1.6993(4) -0.0253(4) 0.0380(19) Uani 1 1 d .
H1 H -0.4458 -1.6706 -0.0492 0.046 Uiso 1 1 calc RD
O4 O -0.7297(4) -1.9345(5) -0.3248(4) 0.0546(16) Uani 1 1 d .
N7 N -0.4180(4) -0.4415(5) -0.3632(4) 0.0394(17) Uani 1 1 d .
O1 O -0.4168(4) -1.2939(4) -0.0522(4) 0.0472(16) Uani 1 1 d .
O8 O -0.3636(4) -0.5443(4) -0.4481(4) 0.0473(16) Uani 1 1 d .
N2 N -0.5546(4) -1.1914(5) -0.1367(4) 0.0419(17) Uani 1 1 d .
O5 O -0.4044(4) -1.1846(5) -0.1750(4) 0.0580(17) Uani 1 1 d .
C5 C -0.3358(5) -1.5759(5) 0.0267(5) 0.039(2) Uani 1 1 d .
N3 N -0.6834(4) -1.1708(5) -0.2087(4) 0.046(2) Uani 1 1 d .
C40 C -0.3629(5) -0.8252(5) -0.5275(5) 0.038(2) Uani 1 1 d .
C44 C -0.3937(5) -0.7024(6) -0.4832(5) 0.042(2) Uani 1 1 d .
H44 H -0.4182 -0.6763 -0.4591 0.050 Uiso 1 1 calc R
C43 C -0.3504(5) -0.6590(6) -0.5085(5) 0.040(2) Uani 1 1 d .
C2 C -0.3419(5) -1.4097(6) 0.0090(5) 0.042(2) Uani 1 1 d .
C3 C -0.4102(6) -1.4525(6) -0.0167(5) 0.041(2) Uani 1 1 d .
H3 H -0.4588 -1.4265 -0.0423 0.049 Uiso 1 1 calc R
N9 N -0.6112(7) -0.2915(6) -0.4073(5) 0.074(3) Uani 1 1 d .
O3 O -0.7744(4) -1.8212(5) -0.3039(5) 0.068(2) Uani 1 1 d .
O6 O -0.4703(5) -1.0722(5) -0.1964(5) 0.069(2) Uani 1 1 d .
N8 N -0.4746(4) -0.4207(5) -0.2917(4) 0.046(2) Uani 1 1 d .
C13 C -0.6374(6) -1.8470(6) -0.2241(6) 0.046(2) Uani 1 1 d .
C4 C -0.4076(6) -1.5293(7) -0.0057(6) 0.055(3) Uani 1 1 d .
H4 H -0.4547 -1.5557 -0.0194 0.065 Uiso 1 1 calc RD
N5 N -0.6153(5) -1.1038(5) 0.0116(5) 0.046(2) Uani 1 1 d .
C46 C -0.3369(6) -0.5726(6) -0.4908(6) 0.040(2) Uani 1 1 d .
C32 C -0.4125(6) -1.0978(6) -0.2754(6) 0.045(2) Uani 1 1 d .
C45 C -0.4008(6) -0.7810(6) -0.4931(6) 0.052(3) Uani 1 1 d .
H45 H -0.4318 -0.8085 -0.4770 0.063 Uiso 1 1 calc RD
C39 C -0.3631(7) -0.9158(6) -0.5313(7) 0.054(3) Uani 1 1 d .
H39A H -0.4031 -0.9333 -0.5833 0.065 Uiso 1 1 calc R
H39B H -0.3121 -0.9345 -0.5222 0.065 Uiso 1 1 calc R
N4 N -0.7039(7) -1.0404(6) -0.0937(5) 0.074(3) Uani 1 1 d .
C8 C -0.3312(6) -1.6660(5) 0.0316(6) 0.051(3) Uani 1 1 d .
H8A H -0.2891 -1.6846 0.0227 0.061 Uiso 1 1 calc R
H8B H -0.3193 -1.6831 0.0836 0.061 Uiso 1 1 calc R
C31 C -0.4317(6) -1.1174(6) -0.2124(6) 0.046(2) Uani 1 1 d .
N10 N -0.6265(5) -0.3531(5) -0.5112(5) 0.048(2) Uani 1 1 d .
C18 C -0.6723(5) -1.2395(6) -0.1659(5) 0.045(2) Uani 1 1 d .
H18 H -0.7115 -1.2720 -0.1668 0.054 Uiso 1 1 calc R
C16 C -0.7202(6) -1.8681(7) -0.2882(6) 0.048(2) Uani 1 1 d .
C41 C -0.3232(6) -0.7808(6) -0.5576(6) 0.051(3) Uani 1 1 d .
H41 H -0.3005 -0.8063 -0.5836 0.061 Uiso 1 1 calc R
C33 C -0.3642(7) -1.1419(6) -0.2915(6) 0.053(3) Uani 1 1 d .
H33 H -0.3412 -1.1880 -0.2624 0.064 Uiso 1 1 calc R
C47 C -0.4719(5) -0.5011(6) -0.3780(5) 0.041(2) Uani 1 1 d .
H47 H -0.4826 -0.5430 -0.4131 0.049 Uiso 1 1 calc R
C1 C -0.3466(6) -1.3221(6) -0.0092(6) 0.042(2) Uani 1 1 d .
C11 C -0.5525(6) -1.7571(7) -0.1211(7) 0.064(3) Uani 1 1 d .
H11 H -0.5470 -1.7120 -0.0910 0.077 Uiso 1 1 calc R
C36 C -0.4314(7) -1.0077(7) -0.3789(7) 0.066(3) Uani 1 1 d .
H36 H -0.4568 -0.9632 -0.4097 0.079 Uiso 1 1 calc R
O2 O -0.2854(4) -1.2824(4) 0.0159(5) 0.065(2) Uani 1 1 d .
C48 C -0.5070(6) -0.4902(6) -0.3344(6) 0.049(3) Uani 1 1 d .
H48 H -0.5451 -0.5226 -0.3332 0.059 Uiso 1 1 calc R
C7 C -0.2705(5) -1.4483(6) 0.0475(6) 0.049(2) Uani 1 1 d .
H7 H -0.2239 -1.4188 0.0674 0.059 Uiso 1 1 calc R
C60 C -0.6354(7) -0.3577(6) -0.4487(6) 0.054(3) Uani 1 1 d .
H60 H -0.6559 -0.4016 -0.4358 0.065 Uiso 1 1 calc R
C35 C -0.3813(6) -1.0514(6) -0.3946(6) 0.049(2) Uani 1 1 d .
C49 C -0.4227(6) -0.3940(6) -0.3105(6) 0.047(2) Uani 1 1 d .
H49 H -0.3928 -0.3479 -0.2897 0.056 Uiso 1 1 calc R
C42 C -0.3180(6) -0.6991(6) -0.5484(6) 0.048(2) Uani 1 1 d .
H42 H -0.2923 -0.6697 -0.5693 0.058 Uiso 1 1 calc R
C19 C -0.6117(6) -1.1442(7) -0.1894(6) 0.050(3) Uani 1 1 d .
H19 H -0.6024 -1.0981 -0.2101 0.060 Uiso 1 1 calc R
C6 C -0.2666(6) -1.5304(7) 0.0572(6) 0.055(3) Uani 1 1 d .
H6A H -0.2176 -1.5555 0.0842 0.066 Uiso 1 1 calc R
C14 C -0.5735(6) -1.8932(6) -0.2091(6) 0.056(3) Uani 1 1 d .
H14 H -0.5803 -1.9390 -0.2387 0.068 Uiso 1 1 calc R
O7 O -0.3015(5) -0.5328(4) -0.5156(5) 0.067(2) Uani 1 1 d .
C38 C -0.3628(8) -1.0281(7) -0.4580(7) 0.063(3) Uani 1 1 d .
H38A H -0.3075 -1.0383 -0.4404 0.075 Uiso 1 1 calc R
H38B H -0.3946 -1.0596 -0.5050 0.075 Uiso 1 1 calc R
C9 C -0.4049(6) -1.7783(6) -0.0411(7) 0.057(3) Uani 1 1 d .
H9A H -0.3904 -1.8092 0.0060 0.068 Uiso 1 1 calc R
H9B H -0.3669 -1.7895 -0.0581 0.068 Uiso 1 1 calc R
C17 C -0.5933(5) -1.2506(6) -0.1222(5) 0.045(2) Uani 1 1 d .
H17 H -0.5690 -1.2927 -0.0873 0.054 Uiso 1 1 calc R
C28 C -0.6864(7) -1.1084(6) -0.0512(6) 0.056(3) Uani 1 1 d .
H28 H -0.7197 -1.1525 -0.0643 0.067 Uiso 1 1 calc R
C30 C -0.6415(11) -0.9898(8) -0.0567(8) 0.095(5) Uani 1 1 d .
H30 H -0.6365 -0.9387 -0.0725 0.114 Uiso 1 1 calc R
C20 C -0.7586(6) -1.1357(8) -0.2696(7) 0.068(4) Uani 1 1 d .
H20A H -0.7740 -1.1610 -0.3198 0.082 Uiso 1 1 calc R
H20B H -0.7509 -1.0792 -0.2747 0.082 Uiso 1 1 calc R
C10 C -0.4873(6) -1.8018(6) -0.1054(6) 0.049(2) Uani 1 1 d .
C22 C -0.8759(5) -1.2086(5) -0.2846(5) 0.077(3) Uani 1 1 d GU
H22 H -0.8709 -1.2438 -0.3186 0.093 Uiso 1 1 calc R
C23 C -0.9365(5) -1.2188(5) -0.2674(6) 0.101(4) Uani 1 1 d GU
H23 H -0.9720 -1.2609 -0.2899 0.121 Uiso 1 1 calc R
C24 C -0.9441(5) -1.1662(7) -0.2166(6) 0.093(3) Uani 1 1 d GU
H24 H -0.9846 -1.1731 -0.2052 0.112 Uiso 1 1 calc R
C25 C -0.8910(6) -1.1033(6) -0.1830(5) 0.090(3) Uani 1 1 d GU
H25 H -0.8961 -1.0681 -0.1490 0.108 Uiso 1 1 calc R
C26 C -0.8304(5) -1.0930(4) -0.2002(5) 0.073(3) Uani 1 1 d GU
C21 C -0.8229(4) -1.1456(5) -0.2510(5) 0.055(2) Uani 1 1 d GU
C37 C -0.4451(6) -1.0282(7) -0.3180(7) 0.060(3) Uani 1 1 d .
H37 H -0.4761 -0.9954 -0.3059 0.072 Uiso 1 1 calc R
C58 C -0.5852(9) -0.2405(8) -0.4429(8) 0.090(5) Uani 1 1 d .
H58 H -0.5642 -0.1897 -0.4261 0.109 Uiso 1 1 calc R
C12 C -0.6256(6) -1.7788(7) -0.1811(7) 0.063(3) Uani 1 1 d .
H12 H -0.6687 -1.7460 -0.1930 0.075 Uiso 1 1 calc R
C50 C -0.4887(7) -0.3865(8) -0.2306(7) 0.066(3) Uani 1 1 d U
H50A H -0.4748 -0.3303 -0.2244 0.079 Uiso 1 1 calc R
H50B H -0.4544 -0.4129 -0.1810 0.079 Uiso 1 1 calc R
C29 C -0.5891(8) -1.0292(7) 0.0070(7) 0.069(3) Uani 1 1 d .
H29 H -0.5403 -1.0085 0.0441 0.082 Uiso 1 1 calc R
C15 C -0.4975(6) -1.8713(6) -0.1489(6) 0.056(3) Uani 1 1 d .
H15 H -0.4542 -1.9032 -0.1381 0.067 Uiso 1 1 calc R
C34 C -0.3478(7) -1.1202(6) -0.3508(7) 0.056(3) Uani 1 1 d .
H34 H -0.3145 -1.1517 -0.3609 0.067 Uiso 1 1 calc R
C59 C -0.5960(8) -0.2784(7) -0.5070(8) 0.070(3) Uani 1 1 d .
H59 H -0.5845 -0.2571 -0.5440 0.084 Uiso 1 1 calc R
O9 O -0.3496(9) -1.0757(7) -0.6391(8) 0.122(4) Uani 1 1 d G
H9C H -0.3739 -1.0586 -0.6159 0.183 Uiso 1 1 d G
H9D H -0.3374 -1.0365 -0.6585 0.183 Uiso 1 1 d G
O10 O -0.2886(8) -1.3259(8) -0.1389(9) 0.129(4) Uani 1 1 d G
H10A H -0.3210 -1.2878 -0.1615 0.194 Uiso 1 1 d G
H10B H -0.2416 -1.3088 -0.1202 0.194 Uiso 1 1 d G
C27 C -0.7774(11) -1.0203(10) -0.1667(9) 0.119(6) Uani 1 1 d U
H27A H -0.7645 -0.9997 -0.2053 0.142 Uiso 1 1 calc R
H27B H -0.8054 -0.9787 -0.1559 0.142 Uiso 1 1 calc R
C56 C -0.6309(5) -0.3430(4) -0.2999(4) 0.069(3) Uani 1 1 d GU
C51 C -0.5719(4) -0.3949(5) -0.2490(4) 0.054(2) Uani 1 1 d GU
C52 C -0.5903(5) -0.4580(5) -0.2147(4) 0.076(3) Uani 1 1 d GU
H52 H -0.5508 -0.4927 -0.1806 0.091 Uiso 1 1 calc R
C53 C -0.6678(6) -0.4691(5) -0.2314(6) 0.097(4) Uani 1 1 d GU
H53 H -0.6802 -0.5113 -0.2085 0.116 Uiso 1 1 calc R
C54 C -0.7269(4) -0.4172(6) -0.2824(6) 0.097(4) Uani 1 1 d GU
H54 H -0.7787 -0.4246 -0.2935 0.117 Uiso 1 1 calc R
C55 C -0.7084(4) -0.3541(6) -0.3166(5) 0.093(4) Uani 1 1 d GU
H55 H -0.7479 -0.3193 -0.3507 0.112 Uiso 1 1 calc R
C57 C -0.6111(11) -0.2704(9) -0.3342(8) 0.104(5) Uani 1 1 d U
H57A H -0.6497 -0.2286 -0.3452 0.125 Uiso 1 1 calc R
H57B H -0.5595 -0.2500 -0.2960 0.125 Uiso 1 1 calc R
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
O1 Zn1 N5 112.5(3) . 2_455
O1 Zn1 O5 105.3(3) . .
N5 Zn1 O5 113.6(3) 2_455 .
O1 Zn1 N2 95.1(3) . .
N5 Zn1 N2 113.4(3) 2_455 .
O5 Zn1 N2 115.2(3) . .
O8 Zn2 O4 105.0(3) . 3_565
O8 Zn2 N10 112.5(3) . 2_454
O4 Zn2 N10 113.8(3) 3_565 2_454
O8 Zn2 N7 95.7(3) . .
O4 Zn2 N7 114.9(3) 3_565 .
N10 Zn2 N7 113.2(3) 2_454 .
C38 N6 C39 117.0(8) . .
C9 N1 C8 117.6(7) . .
C16 O4 Zn2 104.4(6) . 3_435
C49 N7 C47 104.7(7) . .
C49 N7 Zn2 129.3(7) . .
C47 N7 Zn2 125.8(6) . .
C1 O1 Zn1 123.3(6) . .
C46 O8 Zn2 124.2(6) . .
C19 N2 C17 104.9(8) . .
C19 N2 Zn1 129.1(7) . .
C17 N2 Zn1 125.7(7) . .
C31 O5 Zn1 104.6(6) . .
C6 C5 C4 114.4(9) . .
C6 C5 C8 120.2(8) . .
C4 C5 C8 125.4(8) . .
C19 N3 C18 106.4(8) . .
C19 N3 C20 125.2(9) . .
C18 N3 C20 128.2(9) . .
C41 C40 C45 116.7(9) . .
C41 C40 C39 119.9(9) . .
C45 C40 C39 123.4(9) . .
C45 C44 C43 120.5(9) . .
C44 C43 C42 118.5(9) . .
C44 C43 C46 119.9(9) . .
C42 C43 C46 121.5(9) . .
C3 C2 C7 119.5(9) . .
C3 C2 C1 119.4(8) . .
C7 C2 C1 121.0(9) . .
C4 C3 C2 120.4(9) . .
C60 N9 C58 109.0(10) . .
C60 N9 C57 128.8(12) . .
C58 N9 C57 122.2(11) . .
C49 N8 C48 107.3(8) . .
C49 N8 C50 125.3(9) . .
C48 N8 C50 127.1(9) . .
C14 C13 C12 118.9(9) . .
C14 C13 C16 121.9(9) . .
C12 C13 C16 119.2(10) . .
C3 C4 C5 123.7(10) . .
C28 N5 C29 104.2(9) . .
C28 N5 Zn1 127.0(7) . 2_455
C29 N5 Zn1 128.8(8) . 2_455
O7 C46 O8 123.7(9) . .
O7 C46 C43 120.6(9) . .
O8 C46 C43 115.7(8) . .
C33 C32 C37 118.7(9) . .
C33 C32 C31 124.3(9) . .
C37 C32 C31 116.9(9) . .
C44 C45 C40 122.7(9) . .
N6 C39 C40 110.5(8) . .
C28 N4 C30 108.2(10) . .
C28 N4 C27 128.1(12) . .
C30 N4 C27 123.7(12) . .
N1 C8 C5 109.9(8) . .
O6 C31 O5 121.7(9) . .
O6 C31 C32 121.3(10) . .
O5 C31 C32 116.9(9) . .
C60 N10 C59 104.4(9) . .
C60 N10 Zn2 126.7(7) . 2_454
C59 N10 Zn2 128.8(8) . 2_454
C17 C18 N3 106.6(9) . .
O3 C16 O4 123.1(9) . .
O3 C16 C13 119.3(10) . .
O4 C16 C13 117.6(9) . .
C42 C41 C40 119.5(9) . .
C32 C33 C34 121.8(10) . .
C48 C47 N7 110.2(8) . .
O2 C1 O1 124.4(9) . .
O2 C1 C2 119.9(9) . .
O1 C1 C2 115.7(9) . .
C10 C11 C12 120.0(11) . .
C35 C36 C37 121.5(10) . .
C47 C48 N8 105.9(9) . .
C2 C7 C6 120.9(9) . .
N9 C60 N10 110.6(10) . .
C36 C35 C34 118.2(9) . .
C36 C35 C38 122.4(9) . .
C34 C35 C38 119.5(9) . .
N8 C49 N7 111.8(9) . .
C41 C42 C43 121.7(9) . .
N3 C19 N2 112.0(9) . .
C7 C6 C5 120.4(9) . .
C13 C14 C15 120.0(10) . .
N6 C38 C35 108.9(9) . .
N1 C9 C10 109.5(8) . .
C18 C17 N2 110.1(9) . .
N5 C28 N4 110.6(10) . .
C29 C30 N4 104.9(11) . .
N3 C20 C21 112.2(9) . .
C11 C10 C15 118.8(10) . .
C11 C10 C9 121.6(9) . .
C15 C10 C9 119.6(9) . .
C23 C22 C21 120.0 . .
C24 C23 C22 120.0 . .
C25 C24 C23 120.0 . .
C24 C25 C26 120.0 . .
C21 C26 C25 120.0 . .
C21 C26 C27 121.6(10) . .
C25 C26 C27 118.2(10) . .
C26 C21 C22 120.0 . .
C26 C21 C20 120.7(8) . .
C22 C21 C20 119.3(8) . .
C36 C37 C32 119.8(10) . .
C59 C58 N9 105.3(11) . .
C13 C12 C11 122.2(11) . .
N8 C50 C51 113.0(9) . .
C30 C29 N5 112.1(12) . .
C10 C15 C14 120.0(10) . .
C35 C34 C33 119.8(10) . .
C58 C59 N10 110.7(12) . .
N4 C27 C26 111.1(11) . .
C51 C56 C55 120.0 . .
C51 C56 C57 120.8(9) . .
C55 C56 C57 119.1(9) . .
C52 C51 C56 120.0 . .
C52 C51 C50 117.9(8) . .
C56 C51 C50 122.0(8) . .
C53 C52 C51 120.0 . .
C52 C53 C54 120.0 . .
C53 C54 C55 120.0 . .
C54 C55 C56 120.0 . .
N9 C57 C56 111.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.944(7) .
Zn1 N5 1.977(8) 2_455
Zn1 O5 1.987(7) .
Zn1 N2 2.000(7) .
Zn2 O8 1.950(7) .
Zn2 O4 1.983(6) 3_565
Zn2 N10 1.989(8) 2_454
Zn2 N7 2.003(7) .
N6 C38 1.360(12) .
N6 C39 1.410(12) .
N1 C9 1.353(12) .
N1 C8 1.409(11) .
O4 C16 1.285(13) .
O4 Zn2 1.983(6) 3_435
N7 C49 1.342(12) .
N7 C47 1.370(12) .
O1 C1 1.288(11) .
O8 C46 1.277(11) .
N2 C19 1.335(12) .
N2 C17 1.357(13) .
O5 C31 1.302(13) .
C5 C6 1.397(13) .
C5 C4 1.445(13) .
C5 C8 1.509(12) .
N3 C19 1.331(12) .
N3 C18 1.374(12) .
N3 C20 1.476(12) .
C40 C41 1.395(13) .
C40 C45 1.429(13) .
C40 C39 1.518(13) .
C44 C45 1.325(13) .
C44 C43 1.378(12) .
C43 C42 1.395(13) .
C43 C46 1.479(13) .
C2 C3 1.367(12) .
C2 C7 1.371(13) .
C2 C1 1.499(13) .
C3 C4 1.298(13) .
N9 C60 1.313(13) .
N9 C58 1.349(18) .
N9 C57 1.474(16) .
O3 C16 1.225(12) .
O6 C31 1.213(12) .
N8 C49 1.314(11) .
N8 C48 1.387(12) .
N8 C50 1.470(12) .
C13 C14 1.367(14) .
C13 C12 1.368(14) .
C13 C16 1.513(14) .
N5 C28 1.320(13) .
N5 C29 1.366(14) .
N5 Zn1 1.977(8) 2_455
C46 O7 1.220(11) .
C32 C33 1.351(14) .
C32 C37 1.389(14) .
C32 C31 1.494(14) .
N4 C28 1.349(13) .
N4 C30 1.358(18) .
N4 C27 1.475(17) .
N10 C60 1.321(13) .
N10 C59 1.368(14) .
N10 Zn2 1.989(8) 2_454
C18 C17 1.351(13) .
C41 C42 1.376(14) .
C33 C34 1.397(14) .
C47 C48 1.345(13) .
C1 O2 1.234(12) .
C11 C10 1.371(14) .
C11 C12 1.371(15) .
C36 C35 1.372(14) .
C36 C37 1.388(15) .
C7 C6 1.384(14) .
C35 C34 1.388(14) .
C35 C38 1.508(15) .
C14 C15 1.407(14) .
C9 C10 1.519(14) .
C30 C29 1.330(17) .
C20 C21 1.478(12) .
C10 C15 1.396(14) .
C22 C23 1.3900 .
C22 C21 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C21 1.3900 .
C26 C27 1.517(18) .
C58 C59 1.326(17) .
C50 C51 1.481(12) .
C56 C51 1.3900 .
C56 C55 1.3900 .
C56 C57 1.526(17) .
C51 C52 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O8 Zn2 N7 C49 163.5(8) .
O4 Zn2 N7 C49 54.1(9) 3_565
N10 Zn2 N7 C49 -79.0(8) 2_454
O8 Zn2 N7 C47 -10.3(7) .
O4 Zn2 N7 C47 -119.8(7) 3_565
N10 Zn2 N7 C47 107.1(7) 2_454
N5 Zn1 O1 C1 -54.8(8) 2_455
O5 Zn1 O1 C1 69.4(8) .
N2 Zn1 O1 C1 -172.7(7) .
O4 Zn2 O8 C46 -69.8(8) 3_565
N10 Zn2 O8 C46 54.5(8) 2_454
N7 Zn2 O8 C46 172.5(7) .
O1 Zn1 N2 C19 -163.6(8) .
N5 Zn1 N2 C19 79.2(9) 2_455
O5 Zn1 N2 C19 -54.0(9) .
O1 Zn1 N2 C17 10.0(8) .
N5 Zn1 N2 C17 -107.3(8) 2_455
O5 Zn1 N2 C17 119.5(7) .
O1 Zn1 O5 C31 168.8(6) .
N5 Zn1 O5 C31 -67.6(6) 2_455
N2 Zn1 O5 C31 65.5(7) .
C45 C44 C43 C42 3.5(14) .
C45 C44 C43 C46 -174.5(9) .
C7 C2 C3 C4 -0.8(15) .
C1 C2 C3 C4 175.9(9) .
C2 C3 C4 C5 -6.0(16) .
C6 C5 C4 C3 9.7(15) .
C8 C5 C4 C3 -172.3(10) .
Zn2 O8 C46 O7 -6.6(14) .
Zn2 O8 C46 C43 172.5(6) .
C44 C43 C46 O7 -177.0(9) .
C42 C43 C46 O7 5.2(15) .
C44 C43 C46 O8 3.8(13) .
C42 C43 C46 O8 -174.0(8) .
C43 C44 C45 C40 2.0(16) .
C41 C40 C45 C44 -5.9(15) .
C39 C40 C45 C44 173.3(10) .
C38 N6 C39 C40 -164.9(10) .
C41 C40 C39 N6 158.1(9) .
C45 C40 C39 N6 -21.0(14) .
C9 N1 C8 C5 165.7(10) .
C6 C5 C8 N1 -158.8(9) .
C4 C5 C8 N1 23.3(15) .
Zn1 O5 C31 O6 -1.8(12) .
Zn1 O5 C31 C32 177.4(7) .
C33 C32 C31 O6 174.0(11) .
C37 C32 C31 O6 -4.1(15) .
C33 C32 C31 O5 -5.2(15) .
C37 C32 C31 O5 176.7(9) .
C19 N3 C18 C17 0.3(11) .
C20 N3 C18 C17 175.1(10) .
Zn2 O4 C16 O3 1.4(12) 3_435
Zn2 O4 C16 C13 -177.2(7) 3_435
C14 C13 C16 O3 -173.7(10) .
C12 C13 C16 O3 4.7(15) .
C14 C13 C16 O4 5.0(15) .
C12 C13 C16 O4 -176.6(9) .
C45 C40 C41 C42 4.2(15) .
C39 C40 C41 C42 -175.0(10) .
C37 C32 C33 C34 -1.4(16) .
C31 C32 C33 C34 -179.4(10) .
C49 N7 C47 C48 -0.9(11) .
Zn2 N7 C47 C48 174.2(6) .
Zn1 O1 C1 O2 6.8(14) .
Zn1 O1 C1 C2 -172.2(6) .
C3 C2 C1 O2 177.7(9) .
C7 C2 C1 O2 -5.6(15) .
C3 C2 C1 O1 -3.2(13) .
C7 C2 C1 O1 173.4(9) .
N7 C47 C48 N8 0.9(11) .
C49 N8 C48 C47 -0.5(11) .
C50 N8 C48 C47 -174.7(10) .
C3 C2 C7 C6 3.3(15) .
C1 C2 C7 C6 -173.4(10) .
C58 N9 C60 N10 0.0(14) .
C57 N9 C60 N10 179.2(12) .
C59 N10 C60 N9 -1.0(12) .
Zn2 N10 C60 N9 -178.3(7) 2_454
C37 C36 C35 C34 3.8(18) .
C37 C36 C35 C38 -177.2(12) .
C48 N8 C49 N7 -0.1(11) .
C50 N8 C49 N7 174.2(9) .
C47 N7 C49 N8 0.6(11) .
Zn2 N7 C49 N8 -174.3(6) .
C40 C41 C42 C43 1.0(16) .
C44 C43 C42 C41 -5.0(15) .
C46 C43 C42 C41 172.9(9) .
C18 N3 C19 N2 0.1(11) .
C20 N3 C19 N2 -175.0(9) .
C17 N2 C19 N3 -0.4(11) .
Zn1 N2 C19 N3 174.2(6) .
C2 C7 C6 C5 1.0(17) .
C4 C5 C6 C7 -6.9(15) .
C8 C5 C6 C7 175.0(10) .
C12 C13 C14 C15 1.6(16) .
C16 C13 C14 C15 -180.0(9) .
C39 N6 C38 C35 178.3(9) .
C36 C35 C38 N6 21.0(17) .
C34 C35 C38 N6 -160.0(10) .
C8 N1 C9 C10 -178.2(9) .
N3 C18 C17 N2 -0.5(11) .
C19 N2 C17 C18 0.5(11) .
Zn1 N2 C17 C18 -174.3(6) .
C29 N5 C28 N4 0.5(12) .
Zn1 N5 C28 N4 178.6(7) 2_455
C30 N4 C28 N5 0.0(14) .
C27 N4 C28 N5 -178.6(13) .
C28 N4 C30 C29 -0.5(16) .
C27 N4 C30 C29 178.2(13) .
C19 N3 C20 C21 -149.2(10) .
C18 N3 C20 C21 36.9(16) .
C12 C11 C10 C15 -3.1(18) .
C12 C11 C10 C9 178.0(11) .
N1 C9 C10 C11 -21.5(16) .
N1 C9 C10 C15 159.6(10) .
C21 C22 C23 C24 0.0 .
C22 C23 C24 C25 0.0 .
C23 C24 C25 C26 0.0 .
C24 C25 C26 C21 0.0 .
C24 C25 C26 C27 175.8(9) .
C25 C26 C21 C22 0.0 .
C27 C26 C21 C22 -175.6(9) .
C25 C26 C21 C20 -179.8(8) .
C27 C26 C21 C20 4.6(10) .
C23 C22 C21 C26 0.0 .
C23 C22 C21 C20 179.8(8) .
N3 C20 C21 C26 82.5(11) .
N3 C20 C21 C22 -97.3(10) .
C35 C36 C37 C32 -4.9(19) .
C33 C32 C37 C36 3.6(16) .
C31 C32 C37 C36 -178.2(10) .
C60 N9 C58 C59 0.9(16) .
C57 N9 C58 C59 -178.3(12) .
C14 C13 C12 C11 -3.1(17) .
C16 C13 C12 C11 178.5(11) .
C10 C11 C12 C13 3.8(19) .
C49 N8 C50 C51 148.4(10) .
C48 N8 C50 C51 -38.4(15) .
N4 C30 C29 N5 0.9(17) .
C28 N5 C29 C30 -0.9(15) .
Zn1 N5 C29 C30 -178.9(9) 2_455
C11 C10 C15 C14 1.8(16) .
C9 C10 C15 C14 -179.3(10) .
C13 C14 C15 C10 -1.1(17) .
C36 C35 C34 C33 -1.4(17) .
C38 C35 C34 C33 179.5(11) .
C32 C33 C34 C35 0.3(17) .
N9 C58 C59 N10 -1.6(16) .
C60 N10 C59 C58 1.6(14) .
Zn2 N10 C59 C58 178.8(9) 2_454
C28 N4 C27 C26 -10(2) .
C30 N4 C27 C26 171.3(13) .
C21 C26 C27 N4 -87.3(14) .
C25 C26 C27 N4 96.9(13) .
C55 C56 C51 C52 0.0 .
C57 C56 C51 C52 176.3(9) .
C55 C56 C51 C50 178.7(8) .
C57 C56 C51 C50 -5.0(10) .
N8 C50 C51 C52 98.0(10) .
N8 C50 C51 C56 -80.7(11) .
C56 C51 C52 C53 0.0 .
C50 C51 C52 C53 -178.8(8) .
C51 C52 C53 C54 0.0 .
C52 C53 C54 C55 0.0 .
C53 C54 C55 C56 0.0 .
C51 C56 C55 C54 0.0 .
C57 C56 C55 C54 -176.3(8) .
C60 N9 C57 C56 10(2) .
C58 N9 C57 C56 -170.9(12) .
C51 C56 C57 N9 87.4(12) .
C55 C56 C57 N9 -96.3(12) .
