#------------------------------------------------------------------------------
#$Date: 2019-05-15 07:23:59 +0300 (Wed, 15 May 2019) $
#$Revision: 215167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/27/7232783.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_7232783
loop_
_publ_author_name
'Cheng, Qiuxia'
'Qin, Luzhu'
'Ke, Chunxian'
'Zhou, Jianen'
'Lin, Jia'
'Lin, Xiaoming'
'Zhang, Gang'
'Cai, Yuepeng'
_publ_section_title
;
 Four new Zn(ii) and Cd(ii) coordination polymers using two amide-like
 aromatic multi-carboxylate ligands: synthesis, structures and
 lithium--selenium batteries application
;
_journal_issue                   26
_journal_name_full               'RSC Advances'
_journal_page_first              14750
_journal_paper_doi               10.1039/C9RA02163A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C60 H51 N6 O23 Zn4'
_chemical_formula_weight         1485.54
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-07-11 deposited with the CCDC.    2019-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.335(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1033(4)
_cell_length_b                   22.4179(3)
_cell_length_c                   17.5597(3)
_cell_measurement_reflns_used    6483
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      64.9390
_cell_measurement_theta_min      4.8900
_cell_volume                     7098.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_number            11424
_diffrn_reflns_point_group_measured_fraction_full 0.589
_diffrn_reflns_point_group_measured_fraction_max 0.624
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.047
_diffrn_reflns_theta_min         4.905
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47676
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         7548
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0995P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1312
_reflns_Friedel_coverage         0.286
_reflns_Friedel_fraction_full    0.262
_reflns_Friedel_fraction_max     0.278
_reflns_number_gt                6817
_reflns_number_total             7548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra02163a2.cif
_cod_data_source_block           3
_cod_original_cell_volume        7098.1(2)
_cod_database_code               7232783
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.845
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.52499(4) 0.21924(4) 0.58580(6) 0.0498(2) Uani 1 1 d . .
Zn2 Zn 0.37135(5) 0.15870(4) 0.46575(7) 0.0572(3) Uani 1 1 d . .
Zn3 Zn 0.49355(4) 0.14432(4) 0.42036(6) 0.0470(2) Uani 1 1 d . .
Zn4 Zn 0.50876(4) 0.07054(4) 0.58525(5) 0.0457(2) Uani 1 1 d . .
C1 C 0.5174(6) 0.2295(5) -0.2540(7) 0.076(2) Uani 1 1 d . .
H1A H 0.5382 0.1915 -0.2393 0.092 Uiso 1 1 calc R U
C2 C 0.4960(8) 0.2541(5) -0.2003(10) 0.102(4) Uani 1 1 d . .
H2A H 0.5044 0.2332 -0.1492 0.122 Uiso 1 1 calc R U
C3 C 0.4619(9) 0.3102(5) -0.2229(12) 0.114(5) Uani 1 1 d . .
C4 C 0.4533(9) 0.3398(5) -0.2966(12) 0.109(4) Uani 1 1 d . .
H4A H 0.4337 0.3782 -0.3120 0.130 Uiso 1 1 calc R U
C5 C 0.4739(7) 0.3120(5) -0.3468(10) 0.096(3) Uani 1 1 d . .
H5A H 0.4636 0.3308 -0.4003 0.115 Uiso 1 1 calc R U
C6 C 0.4398(13) 0.3366(7) -0.1646(16) 0.157(8) Uani 1 1 d . .
C7 C 0.4202(8) 0.3020(6) -0.1164(11) 0.108(4) Uani 1 1 d . .
H7A H 0.4260 0.2608 -0.1140 0.130 Uiso 1 1 calc R U
C8 C 0.3921(13) 0.3287(7) -0.0722(17) 0.153(7) Uani 1 1 d . .
C9 C 0.379(2) 0.3876(7) -0.081(3) 0.273(19) Uani 1 1 d . .
H9A H 0.3503 0.4042 -0.0630 0.328 Uiso 1 1 calc R U
C10 C 0.409(3) 0.4238(8) -0.117(3) 0.32(2) Uani 1 1 d . .
H10A H 0.4115 0.4648 -0.1070 0.378 Uiso 1 1 calc R U
C11 C 0.4333(17) 0.4001(7) -0.1653(19) 0.198(12) Uani 1 1 d . .
H11A H 0.4455 0.4241 -0.1978 0.237 Uiso 1 1 calc R U
C12 C 0.3772(8) 0.2897(5) -0.0156(10) 0.094(3) Uani 1 1 d . .
C13 C 0.3066(4) 0.2827(4) 0.0523(6) 0.065(2) Uani 1 1 d . .
C14 C 0.3532(4) 0.2487(4) 0.1311(7) 0.067(2) Uani 1 1 d . .
H14A H 0.4018 0.2415 0.1516 0.080 Uiso 1 1 calc R U
C15 C 0.3261(4) 0.2255(3) 0.1796(5) 0.0517(16) Uani 1 1 d . .
C16 C 0.2531(4) 0.2355(3) 0.1467(5) 0.0499(15) Uani 1 1 d . .
H16A H 0.2344 0.2188 0.1777 0.060 Uiso 1 1 calc R U
C17 C 0.2073(3) 0.2701(3) 0.0678(5) 0.0486(15) Uani 1 1 d . .
C18 C 0.2346(4) 0.2936(4) 0.0214(6) 0.0605(18) Uani 1 1 d . .
H18A H 0.2043 0.3170 -0.0314 0.073 Uiso 1 1 calc R U
C19 C 0.1293(4) 0.2844(3) 0.0379(5) 0.0484(16) Uani 1 1 d . .
C20 C 0.3754(4) 0.1908(3) 0.2678(5) 0.0530(16) Uani 1 1 d . .
C21 C 1.2176(5) -0.1456(4) 0.8118(9) 0.084(3) Uani 1 1 d . .
H21A H 1.2246 -0.1853 0.8034 0.100 Uiso 1 1 calc R U
C22 C 1.1472(5) -0.1200(4) 0.7504(8) 0.085(3) Uani 1 1 d . .
H22A H 1.1094 -0.1414 0.6995 0.102 Uiso 1 1 calc R U
C23 C 1.1351(5) -0.0626(4) 0.7670(8) 0.076(2) Uani 1 1 d . .
C24 C 1.1962(5) -0.0309(4) 0.8410(9) 0.088(3) Uani 1 1 d . .
H24A H 1.1908 0.0084 0.8532 0.105 Uiso 1 1 calc R U
C25 C 1.2636(5) -0.0590(4) 0.8949(7) 0.068(2) Uani 1 1 d . .
H25A H 1.3037 -0.0376 0.9432 0.082 Uiso 1 1 calc R U
C26 C 1.0597(6) -0.0362(5) 0.7095(9) 0.087(3) Uani 1 1 d . .
C27 C 1.0379(5) 0.0020(4) 0.7551(8) 0.082(3) Uani 1 1 d . .
H27A H 1.0471 -0.0192 0.8090 0.099 Uiso 1 1 calc R U
H27B H 1.0704 0.0365 0.7783 0.099 Uiso 1 1 calc R U
C28 C 0.9645(5) 0.0229(4) 0.7036(8) 0.079(3) Uani 1 1 d . .
C29 C 0.9154(6) 0.0087(5) 0.6096(9) 0.096(3) Uani 1 1 d . .
H29A H 0.8668 0.0225 0.5754 0.116 Uiso 1 1 calc R U
C30 C 0.9402(7) -0.0267(6) 0.5671(9) 0.104(4) Uani 1 1 d . .
H30A H 0.9077 -0.0359 0.5040 0.125 Uiso 1 1 calc R U
C31 C 1.0105(6) -0.0478(5) 0.6159(9) 0.094(3) Uani 1 1 d . .
H31A H 1.0257 -0.0706 0.5855 0.113 Uiso 1 1 calc R U
C32 C 0.9451(5) 0.0633(4) 0.7546(8) 0.081(3) Uani 1 1 d . .
C33 C 0.8400(4) 0.1025(4) 0.7548(8) 0.079(3) Uani 1 1 d . .
C34 C 0.8799(4) 0.1417(3) 0.8295(8) 0.076(3) Uani 1 1 d . .
H34A H 0.9310 0.1457 0.8613 0.091 Uiso 1 1 calc R U
C35 C 0.8408(4) 0.1750(3) 0.8555(6) 0.0598(19) Uani 1 1 d . .
C36 C 0.7669(4) 0.1687(3) 0.8116(6) 0.0575(18) Uani 1 1 d . .
H36A H 0.7422 0.1910 0.8303 0.069 Uiso 1 1 calc R U
C37 C 0.7285(4) 0.1287(3) 0.7388(6) 0.0556(18) Uani 1 1 d . .
C38 C 0.7655(4) 0.0955(4) 0.7114(7) 0.072(2) Uani 1 1 d . .
H38A H 0.7394 0.0682 0.6628 0.087 Uiso 1 1 calc R U
C39 C 0.6451(4) 0.1218(4) 0.6896(6) 0.0588(18) Uani 1 1 d . .
C40 C 0.8836(4) 0.2203(4) 0.9314(7) 0.067(2) Uani 1 1 d . .
C41 C 0.1156(8) -0.4619(6) 0.1911(15) 0.145(7) Uani 1 1 d . .
H41A H 0.1513 -0.4883 0.1991 0.174 Uiso 1 1 calc R U
C42 C 0.1374(9) -0.4051(7) 0.2227(18) 0.158(8) Uani 1 1 d . .
H42A H 0.1866 -0.3942 0.2507 0.189 Uiso 1 1 calc R U
C43 C 0.0879(5) -0.3637(4) 0.2139(9) 0.079(3) Uani 1 1 d . .
C44 C 0.0175(6) -0.3871(4) 0.1767(11) 0.104(4) Uani 1 1 d . .
H44A H -0.0179 -0.3628 0.1736 0.125 Uiso 1 1 calc R U
C45 C -0.0013(7) -0.4444(5) 0.1447(11) 0.095(3) Uani 1 1 d . .
H45A H -0.0495 -0.4573 0.1186 0.115 Uiso 1 1 calc R U
C46 C 0.1104(6) -0.3029(5) 0.2429(9) 0.086(3) Uani 1 1 d . .
C47 C 0.1660(8) -0.2783(5) 0.2387(12) 0.117(5) Uani 1 1 d . .
H47A H 0.1884 -0.3012 0.2174 0.141 Uiso 1 1 calc R U
C48 C 0.1884(10) -0.2197(6) 0.2660(13) 0.130(6) Uani 1 1 d . .
C49 C 0.1549(8) -0.1869(5) 0.2953(11) 0.117(5) Uani 1 1 d . .
H49A H 0.1707 -0.1478 0.3139 0.140 Uiso 1 1 calc R U
C50 C 0.0971(7) -0.2082(5) 0.2995(9) 0.089(3) Uani 1 1 d . .
H50A H 0.0744 -0.1836 0.3186 0.106 Uiso 1 1 calc R U
C51 C 0.0751(5) -0.2665(4) 0.2745(7) 0.074(2) Uani 1 1 d . .
H51A H 0.0378 -0.2823 0.2780 0.089 Uiso 1 1 calc R U
C52 C 0.2455(10) -0.1981(6) 0.2522(15) 0.148(7) Uani 1 1 d . .
C53 C 0.3289(5) -0.1153(4) 0.2831(7) 0.071(2) Uani 1 1 d . .
C54 C 0.3437(5) -0.1273(4) 0.2185(7) 0.067(2) Uani 1 1 d . .
H54A H 0.3211 -0.1598 0.1787 0.080 Uiso 1 1 calc R U
C55 C 0.3920(4) -0.0916(3) 0.2117(6) 0.0557(17) Uani 1 1 d . .
C56 C 0.4236(4) -0.0435(3) 0.2694(5) 0.0471(15) Uani 1 1 d . .
H56A H 0.4551 -0.0188 0.2647 0.057 Uiso 1 1 calc R U
C57 C 0.4093(4) -0.0304(3) 0.3359(5) 0.0543(16) Uani 1 1 d . .
C58 C 0.3619(5) -0.0669(4) 0.3412(7) 0.069(2) Uani 1 1 d . .
H58A H 0.3519 -0.0588 0.3849 0.083 Uiso 1 1 calc R U
C59 C 0.4067(4) -0.1037(3) 0.1414(5) 0.0490(15) Uani 1 1 d . .
C60 C 0.4434(4) 0.0224(3) 0.3988(5) 0.0514(16) Uani 1 1 d . .
N1 N 0.5094(5) 0.2573(3) -0.3234(6) 0.073(2) Uani 1 1 d . .
N2 N 0.3337(5) 0.3104(4) 0.0040(6) 0.084(2) Uani 1 1 d . .
H2B H 0.3185 0.3463 -0.0146 0.101 Uiso 1 1 calc R U
N3 N 1.2746(3) -0.1152(3) 0.8815(5) 0.0624(16) Uani 1 1 d . .
N4 N 0.8745(4) 0.0700(4) 0.7198(8) 0.097(3) Uani 1 1 d . .
H4B H 0.8444 0.0520 0.6677 0.117 Uiso 1 1 calc R U
N5 N 0.0469(4) -0.4823(3) 0.1495(7) 0.080(2) Uani 1 1 d . .
N6 N 0.2770(6) -0.1479(4) 0.2899(9) 0.104(3) Uani 1 1 d . .
H6A H 0.2651 -0.1318 0.3240 0.125 Uiso 1 1 calc R U
O1 O 0.4736(2) 0.14929(18) 0.5153(4) 0.0457(10) Uani 1 1 d . .
O2 O 0.4034(6) 0.2348(5) 0.0106(8) 0.127(3) Uani 1 1 d . .
O3 O 0.1072(3) 0.2578(2) 0.0782(4) 0.0641(14) Uani 1 1 d . .
O4 O 0.0953(3) 0.3246(2) -0.0231(4) 0.0582(12) Uani 1 1 d . .
O5 O 0.4428(2) 0.1864(2) 0.2980(4) 0.0587(12) Uani 1 1 d . .
O6 O 0.3484(3) 0.1694(3) 0.3080(4) 0.0786(18) Uani 1 1 d . .
O7 O 0.9936(5) 0.0887(5) 0.8263(9) 0.146(4) Uani 1 1 d . .
O8 O 0.6144(3) 0.0812(3) 0.6285(5) 0.0755(17) Uani 1 1 d . .
O9 O 0.6120(3) 0.1582(4) 0.7070(5) 0.095(2) Uani 1 1 d . .
O10 O 0.9530(3) 0.2207(3) 0.9761(5) 0.0749(17) Uani 1 1 d . .
O11 O 0.8463(3) 0.2551(2) 0.9467(5) 0.0721(17) Uani 1 1 d . .
O12 O 0.2531(14) -0.2229(7) 0.1956(19) 0.323(15) Uani 1 1 d . .
O13 O 0.3710(3) -0.1436(3) 0.0812(5) 0.0681(15) Uani 1 1 d . .
O14 O 0.4576(3) -0.0735(2) 0.1492(4) 0.0583(12) Uani 1 1 d . .
O15 O 0.4801(3) 0.0588(2) 0.3832(4) 0.0539(11) Uani 1 1 d . .
O16 O 0.4360(3) 0.0267(3) 0.4626(4) 0.0665(14) 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'
N N 0.0311 0.0180 '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'
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 O3 113.4(2) . 4
O1 Zn1 N1 123.5(2) . 1_556
O3 Zn1 N1 122.2(3) 4 1_556
O1 Zn1 O10 94.6(2) . 4_454
O3 Zn1 O10 90.5(2) 4 4_454
N1 Zn1 O10 93.9(3) 1_556 4_454
O1 Zn1 O9 88.7(2) . .
O3 Zn1 O9 84.7(2) 4 .
N1 Zn1 O9 87.4(3) 1_556 .
O10 Zn1 O9 175.0(2) 4_454 .
O1 Zn1 Zn3 38.14(14) . .
O3 Zn1 Zn3 77.92(16) 4 .
N1 Zn1 Zn3 159.5(2) 1_556 .
O10 Zn1 Zn3 81.2(2) 4_454 .
O9 Zn1 Zn3 99.16(18) . .
O1 Zn1 Zn2 35.94(13) . .
O3 Zn1 Zn2 139.74(18) 4 .
N1 Zn1 Zn2 95.9(2) 1_556 .
O10 Zn1 Zn2 73.04(16) 4_454 .
O9 Zn1 Zn2 111.6(2) . .
Zn3 Zn1 Zn2 63.61(3) . .
O1 Zn2 O11 109.03(19) . 4_454
O1 Zn2 N3 139.2(3) . 2_454
O11 Zn2 N3 105.9(3) 4_454 2_454
O1 Zn2 O13 102.2(2) . 2
O11 Zn2 O13 99.6(2) 4_454 2
N3 Zn2 O13 92.1(3) 2_454 2
O1 Zn2 Zn1 36.09(13) . .
O11 Zn2 Zn1 77.07(16) 4_454 .
N3 Zn2 Zn1 174.8(2) 2_454 .
O13 Zn2 Zn1 91.67(18) 2 .
O1 Zn3 O4 107.6(2) . 4
O1 Zn3 O15 105.58(19) . .
O4 Zn3 O15 114.4(2) 4 .
O1 Zn3 O5 128.8(2) . .
O4 Zn3 O5 98.1(2) 4 .
O15 Zn3 O5 102.6(2) . .
O1 Zn3 Zn1 37.07(12) . .
O4 Zn3 Zn1 76.34(16) 4 .
O15 Zn3 Zn1 138.27(15) . .
O5 Zn3 Zn1 116.06(17) . .
O14 Zn4 O8 133.9(3) 2 .
O14 Zn4 O1 99.60(19) 2 .
O8 Zn4 O1 94.6(2) . .
O14 Zn4 O16 104.5(2) 2 .
O8 Zn4 O16 119.3(3) . .
O1 Zn4 O16 89.3(2) . .
O14 Zn4 N5 85.2(2) 2 4_545
O8 Zn4 N5 84.0(3) . 4_545
O1 Zn4 N5 174.5(3) . 4_545
O16 Zn4 N5 86.7(3) . 4_545
N1 C1 C2 122.3(10) . .
N1 C1 H1A 118.8 . .
C2 C1 H1A 118.8 . .
C1 C2 C3 120.2(11) . .
C1 C2 H2A 119.9 . .
C3 C2 H2A 119.9 . .
C2 C3 C4 117.5(10) . .
C2 C3 C6 120.0(13) . .
C4 C3 C6 122.5(12) . .
C5 C4 C3 118.5(10) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.7 . .
C4 C5 N1 124.0(11) . .
C4 C5 H5A 118.0 . .
N1 C5 H5A 118.0 . .
C7 C6 C11 119.8(11) . .
C7 C6 C3 122.6(12) . .
C11 C6 C3 117.4(12) . .
C6 C7 C8 120.0(12) . .
C6 C7 H7A 120.0 . .
C8 C7 H7A 120.0 . .
C9 C8 C7 120.3(14) . .
C9 C8 C12 122.2(12) . .
C7 C8 C12 117.5(13) . .
C8 C9 C10 119.5(17) . .
C8 C9 H9A 120.3 . .
C10 C9 H9A 120.3 . .
C9 C10 C11 121.2(16) . .
C9 C10 H10A 119.4 . .
C11 C10 H10A 119.4 . .
C10 C11 C6 117.2(15) . .
C10 C11 H11A 121.4 . .
C6 C11 H11A 121.4 . .
N2 C12 O2 119.2(10) . .
N2 C12 C8 117.0(12) . .
O2 C12 C8 123.7(10) . .
C14 C13 C18 121.1(7) . .
C14 C13 N2 120.5(7) . .
C18 C13 N2 118.3(7) . .
C13 C14 C15 118.9(6) . .
C13 C14 H14A 120.6 . .
C15 C14 H14A 120.6 . .
C16 C15 C14 119.6(7) . .
C16 C15 C20 119.4(6) . .
C14 C15 C20 121.0(6) . .
C17 C16 C15 120.6(6) . .
C17 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
C18 C17 C16 119.5(6) . .
C18 C17 C19 121.1(6) . .
C16 C17 C19 119.3(6) . .
C17 C18 C13 120.3(7) . .
C17 C18 H18A 119.8 . .
C13 C18 H18A 119.8 . .
O4 C19 O3 126.9(7) . .
O4 C19 C17 116.3(6) . .
O3 C19 C17 116.7(6) . .
O5 C20 O6 124.3(7) . .
O5 C20 C15 116.7(6) . .
O6 C20 C15 118.9(6) . .
N3 C21 C22 122.5(8) . .
N3 C21 H21A 118.8 . .
C22 C21 H21A 118.8 . .
C23 C22 C21 118.8(9) . .
C23 C22 H22A 120.6 . .
C21 C22 H22A 120.6 . .
C24 C23 C22 117.8(8) . .
C24 C23 C26 121.8(8) . .
C22 C23 C26 120.4(9) . .
C23 C24 C25 118.9(8) . .
C23 C24 H24A 120.5 . .
C25 C24 H24A 120.5 . .
N3 C25 C24 123.4(9) . .
N3 C25 H25A 118.3 . .
C24 C25 H25A 118.3 . .
C31 C26 C27 119.5(9) . .
C31 C26 C23 122.7(9) . .
C27 C26 C23 117.8(10) . .
C28 C27 C26 118.4(10) . .
C28 C27 H27A 107.7 . .
C26 C27 H27A 107.7 . .
C28 C27 H27B 107.7 . .
C26 C27 H27B 107.7 . .
H27A C27 H27B 107.1 . .
C29 C28 C27 120.4(9) . .
C29 C28 C32 123.4(8) . .
C27 C28 C32 116.1(9) . .
C30 C29 C28 119.0(10) . .
C30 C29 H29A 120.5 . .
C28 C29 H29A 120.5 . .
C31 C30 C29 121.3(12) . .
C31 C30 H30A 119.3 . .
C29 C30 H30A 119.3 . .
C30 C31 C26 121.1(11) . .
C30 C31 H31A 119.4 . .
C26 C31 H31A 119.4 . .
O7 C32 N4 121.5(10) . .
O7 C32 C28 120.8(9) . .
N4 C32 C28 117.8(9) . .
C38 C33 N4 118.4(8) . .
C38 C33 C34 120.0(8) . .
N4 C33 C34 121.6(7) . .
C35 C34 C33 118.1(7) . .
C35 C34 H34A 121.0 . .
C33 C34 H34A 121.0 . .
C36 C35 C34 121.8(8) . .
C36 C35 C40 120.8(7) . .
C34 C35 C40 117.4(6) . .
C35 C36 C37 119.3(7) . .
C35 C36 H36A 120.4 . .
C37 C36 H36A 120.4 . .
C36 C37 C38 120.1(7) . .
C36 C37 C39 119.0(7) . .
C38 C37 C39 120.8(7) . .
C33 C38 C37 120.7(8) . .
C33 C38 H38A 119.7 . .
C37 C38 H38A 119.7 . .
O8 C39 O9 125.3(7) . .
O8 C39 C37 115.7(7) . .
O9 C39 C37 118.9(8) . .
O10 C40 O11 124.8(8) . .
O10 C40 C35 118.3(7) . .
O11 C40 C35 116.8(7) . .
N5 C41 C42 124.7(12) . .
N5 C41 H41A 117.6 . .
C42 C41 H41A 117.6 . .
C41 C42 C43 121.0(12) . .
C41 C42 H42A 119.5 . .
C43 C42 H42A 119.5 . .
C42 C43 C44 113.5(9) . .
C42 C43 C46 120.6(9) . .
C44 C43 C46 125.9(9) . .
C43 C44 C45 122.4(10) . .
C43 C44 H44A 118.8 . .
C45 C44 H44A 118.8 . .
N5 C45 C44 122.2(10) . .
N5 C45 H45A 118.9 . .
C44 C45 H45A 118.9 . .
C47 C46 C51 119.2(9) . .
C47 C46 C43 119.7(10) . .
C51 C46 C43 121.1(7) . .
C48 C47 C46 120.7(11) . .
C48 C47 H47A 119.6 . .
C46 C47 H47A 119.6 . .
C49 C48 C47 119.0(10) . .
C49 C48 C52 126.2(9) . .
C47 C48 C52 114.7(11) . .
C48 C49 C50 123.7(9) . .
C48 C49 H49A 118.1 . .
C50 C49 H49A 118.1 . .
C49 C50 C51 118.2(10) . .
C49 C50 H50A 120.9 . .
C51 C50 H50A 120.9 . .
C46 C51 C50 119.3(8) . .
C46 C51 H51A 120.4 . .
C50 C51 H51A 120.4 . .
O12 C52 N6 121.6(10) . .
O12 C52 C48 120.3(10) . .
N6 C52 C48 117.2(10) . .
C54 C53 C58 119.3(7) . .
C54 C53 N6 123.9(7) . .
C58 C53 N6 116.7(7) . .
C53 C54 C55 121.2(7) . .
C53 C54 H54A 119.4 . .
C55 C54 H54A 119.4 . .
C56 C55 C54 118.7(7) . .
C56 C55 C59 120.2(6) . .
C54 C55 C59 121.1(7) . .
C55 C56 C57 121.1(6) . .
C55 C56 H56A 119.4 . .
C57 C56 H56A 119.4 . .
C58 C57 C56 118.6(7) . .
C58 C57 C60 120.1(7) . .
C56 C57 C60 121.2(6) . .
C57 C58 C53 121.1(7) . .
C57 C58 H58A 119.4 . .
C53 C58 H58A 119.4 . .
O13 C59 O14 124.4(7) . .
O13 C59 C55 120.1(6) . .
O14 C59 C55 115.4(6) . .
O16 C60 O15 125.3(6) . .
O16 C60 C57 117.4(6) . .
O15 C60 C57 117.3(6) . .
C1 N1 C5 117.2(8) . .
C1 N1 Zn1 123.6(6) . 1_554
C5 N1 Zn1 117.9(7) . 1_554
C12 N2 C13 129.6(9) . .
C12 N2 H2B 115.2 . .
C13 N2 H2B 115.2 . .
C25 N3 C21 118.4(7) . .
C25 N3 Zn2 123.6(6) . 2_655
C21 N3 Zn2 117.8(5) . 2_655
C32 N4 C33 130.3(9) . .
C32 N4 H4B 114.9 . .
C33 N4 H4B 114.9 . .
C45 N5 C41 115.8(9) . .
C45 N5 Zn4 119.3(6) . 4_444
C41 N5 Zn4 124.8(7) . 4_444
C52 N6 C53 129.0(9) . .
C52 N6 H6A 115.5 . .
C53 N6 H6A 115.5 . .
Zn2 O1 Zn1 108.0(2) . .
Zn2 O1 Zn3 114.2(3) . .
Zn1 O1 Zn3 104.8(2) . .
Zn2 O1 Zn4 108.1(2) . .
Zn1 O1 Zn4 116.4(2) . .
Zn3 O1 Zn4 105.61(19) . .
C19 O3 Zn1 127.2(5) . 4_454
C19 O4 Zn3 128.3(5) . 4_454
C20 O5 Zn3 106.3(4) . .
C39 O8 Zn4 110.0(5) . .
C39 O9 Zn1 117.0(6) . .
C40 O10 Zn1 125.1(5) . 4
C40 O11 Zn2 118.7(5) . 4
C59 O13 Zn2 126.0(5) . 2_554
C59 O14 Zn4 136.1(5) . 2_554
C60 O15 Zn3 122.4(4) . .
C60 O16 Zn4 124.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.912(4) .
Zn1 O3 1.967(5) 4
Zn1 N1 2.007(7) 1_556
Zn1 O10 2.124(6) 4_454
Zn1 O9 2.317(8) .
Zn1 Zn3 3.0674(12) .
Zn1 Zn2 3.0883(12) .
Zn2 O1 1.906(4) .
Zn2 O11 1.985(5) 4_454
Zn2 N3 2.013(6) 2_454
Zn2 O13 2.060(6) 2
Zn3 O1 1.959(5) .
Zn3 O4 1.987(5) 4
Zn3 O15 1.992(5) .
Zn3 O5 1.994(5) .
Zn4 O14 2.004(5) 2
Zn4 O8 2.009(5) .
Zn4 O1 2.031(4) .
Zn4 O16 2.046(5) .
Zn4 N5 2.190(7) 4_545
C1 N1 1.287(13) .
C1 C2 1.390(15) .
C1 H1A 0.9300 .
C2 C3 1.401(18) .
C2 H2A 0.9300 .
C3 C4 1.367(18) .
C3 C6 1.489(16) .
C4 C5 1.356(14) .
C4 H4A 0.9300 .
C5 N1 1.383(13) .
C5 H5A 0.9300 .
C6 C7 1.389(18) .
C6 C11 1.43(2) .
C7 C8 1.380(18) .
C7 H7A 0.9300 .
C8 C9 1.34(2) .
C8 C12 1.497(18) .
C9 C10 1.40(2) .
C9 H9A 0.9300 .
C10 C11 1.36(2) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 N2 1.283(13) .
C12 O2 1.324(15) .
C13 C14 1.381(12) .
C13 C18 1.372(11) .
C13 N2 1.432(10) .
C14 C15 1.393(11) .
C14 H14A 0.9300 .
C15 C16 1.383(9) .
C15 C20 1.496(10) .
C16 C17 1.387(10) .
C16 H16A 0.9300 .
C17 C18 1.369(10) .
C17 C19 1.519(9) .
C18 H18A 0.9300 .
C19 O4 1.261(9) .
C19 O3 1.222(9) .
C20 O5 1.264(8) .
C20 O6 1.252(9) .
C21 N3 1.328(12) .
C21 C22 1.404(13) .
C21 H21A 0.9300 .
C22 C23 1.380(13) .
C22 H22A 0.9300 .
C23 C24 1.409(15) .
C23 C26 1.484(13) .
C24 C25 1.372(13) .
C24 H24A 0.9300 .
C25 N3 1.330(10) .
C25 H25A 0.9300 .
C26 C31 1.373(17) .
C26 C27 1.433(14) .
C27 C28 1.404(12) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.390(16) .
C28 C32 1.500(14) .
C29 C30 1.401(16) .
C29 H29A 0.9300 .
C30 C31 1.353(15) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C32 O7 1.224(14) .
C32 N4 1.313(11) .
C33 C38 1.366(11) .
C33 N4 1.424(12) .
C33 C34 1.391(13) .
C34 C35 1.403(11) .
C34 H34A 0.9300 .
C35 C36 1.352(10) .
C35 C40 1.498(12) .
C36 C37 1.379(12) .
C36 H36A 0.9300 .
C37 C38 1.382(12) .
C37 C39 1.526(10) .
C38 H38A 0.9300 .
C39 O8 1.263(11) .
C39 O9 1.245(11) .
C40 O10 1.255(9) .
C40 O11 1.271(10) .
C41 N5 1.328(14) .
C41 C42 1.360(19) .
C41 H41A 0.9300 .
C42 C43 1.375(18) .
C42 H42A 0.9300 .
C43 C44 1.395(13) .
C43 C46 1.438(13) .
C44 C45 1.369(15) .
C44 H44A 0.9300 .
C45 N5 1.326(13) .
C45 H45A 0.9300 .
C46 C47 1.386(14) .
C46 C51 1.446(14) .
C47 C48 1.389(15) .
C47 H47A 0.9300 .
C48 C49 1.341(18) .
C48 C52 1.495(16) .
C49 C50 1.405(14) .
C49 H49A 0.9300 .
C50 C51 1.375(13) .
C50 H50A 0.9300 .
C51 H51A 0.9300 .
C52 O12 1.232(17) .
C52 N6 1.287(13) .
C53 C54 1.378(12) .
C53 C58 1.374(12) .
C53 N6 1.421(10) .
C54 C55 1.392(10) .
C54 H54A 0.9300 .
C55 C56 1.364(10) .
C55 C59 1.472(10) .
C56 C57 1.406(10) .
C56 H56A 0.9300 .
C57 C58 1.374(10) .
C57 C60 1.492(10) .
C58 H58A 0.9300 .
C59 O13 1.255(9) .
C59 O14 1.250(8) .
C60 O16 1.228(9) .
C60 O15 1.285(8) .
N1 Zn1 2.007(7) 1_554
N2 H2B 0.8600 .
N3 Zn2 2.013(6) 2_655
N4 H4B 0.8600 .
N5 Zn4 2.190(7) 4_444
N6 H6A 0.8600 .
O3 Zn1 1.967(5) 4_454
O4 Zn3 1.987(5) 4_454
O10 Zn1 2.124(6) 4
O11 Zn2 1.985(5) 4
O13 Zn2 2.060(6) 2_554
O14 Zn4 2.004(5) 2_554
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 0.179 0.790 0.021 586 84 ' '
2 0.679 0.290 0.021 586 84 ' '
3 0.179 0.210 0.521 586 84 ' '
4 0.679 0.710 0.521 586 84 ' '
