#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:17:16 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261685 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705955.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_7705955
loop_
_publ_author_name
'Zhao, Jiao-Jiao'
'Zhang, Lei'
'Liu, Peng-Yu'
'Chen, Wei-Zhe'
'Liu, Zhi-Liang'
'Wang, Yan-Qin'
_publ_section_title
;
 Water-stable Cd(ii)/Zn(ii) coordination polymers as recyclable
 luminescent sensors for detecting hippuric acid in simulated urine for
 indexing toluene exposure with high selectivity, sensitivity and fast
 response.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              553
_journal_page_last               561
_journal_paper_doi               10.1039/d0dt03648j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C58 H36 N14 O4 Zn2'
_chemical_formula_weight         1123.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-14 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                97.0300(10)
_cell_angle_beta                 101.5180(10)
_cell_angle_gamma                114.7100(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8324(9)
_cell_length_b                   14.0562(9)
_cell_length_c                   16.8239(12)
_cell_measurement_reflns_used    4482
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.28
_cell_volume                     2628.0(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13530
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.681
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         6.704
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.516
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.516
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0973
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3379
_refine_ls_wR_factor_ref         0.3602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6996
_reflns_number_total             9200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03648j2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7705953--7705955.cif.'
_cod_database_code               7705955
_shelx_shelxl_version_number     2014/7
_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   0.786
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.18333(7) -0.33773(6) 0.61977(5) 0.0256(3) Uani 1 1 d . . . . .
Zn1 Zn 0.25128(7) 0.21443(6) -0.09356(5) 0.0245(3) Uani 1 1 d . . . . .
O2 O 0.2182(6) 0.1300(4) -0.0117(3) 0.0459(16) Uani 1 1 d . . . . .
N5 N 1.1713(5) 0.3135(5) -0.0869(4) 0.0274(13) Uani 1 1 d . . . . .
N7 N 0.4206(5) 0.2943(5) -0.0992(4) 0.0294(14) Uani 1 1 d . . . . .
O4 O 0.1320(6) -0.2878(5) 0.5207(4) 0.0496(16) Uani 1 1 d . . . . .
N4 N 1.1632(5) 1.1250(5) -0.2116(4) 0.0287(14) Uani 1 1 d . . . . .
N6 N 0.8497(5) 0.4298(5) -0.1014(4) 0.0272(13) Uani 1 1 d . . . . .
N8 N 0.2664(5) -0.2507(4) 0.7393(4) 0.0277(14) Uani 1 1 d . . . . .
N14 N 1.0108(5) 0.5733(5) 0.6303(4) 0.0303(14) Uani 1 1 d . . . . .
N12 N 0.2623(5) 0.5638(5) 0.6071(4) 0.0305(14) Uani 1 1 d . . . . .
O1 O 0.3490(6) 0.2839(5) 0.0752(4) 0.0532(17) Uani 1 1 d . . . . .
N13 N 0.5816(5) 0.4416(4) 0.6265(4) 0.0266(13) Uani 1 1 d . . . . .
O3 O 0.3264(6) -0.2131(5) 0.5621(4) 0.0539(17) Uani 1 1 d . . . . .
N3 N 1.1750(6) 1.1861(5) -0.2695(4) 0.0345(15) Uani 1 1 d . . . . .
N9 N 0.2568(6) -0.3124(5) 0.7946(4) 0.0333(15) Uani 1 1 d . . . . .
N2 N 1.1126(6) 1.1234(5) -0.3420(4) 0.0375(16) Uani 1 1 d . . . . .
N1 N 1.0579(6) 1.0221(6) -0.3360(4) 0.0404(17) Uani 1 1 d . . . . .
N11 N 0.3752(6) -0.1529(5) 0.8629(4) 0.0408(17) Uani 1 1 d . . . . .
N10 N 0.3201(6) -0.2551(5) 0.8665(4) 0.0401(17) Uani 1 1 d . . . . .
C11 C 0.9613(6) 0.4841(6) -0.1081(5) 0.0258(15) Uani 1 1 d . . . . .
C10 C 0.7761(6) 0.4750(6) -0.1139(5) 0.0262(16) Uani 1 1 d . . . . .
C1 C 1.0901(6) 1.0244(6) -0.2549(5) 0.0259(15) Uani 1 1 d . . . . .
C49 C 0.7791(6) 0.4598(5) 0.6403(4) 0.0243(15) Uani 1 1 d . . . . .
C37 C 0.3400(6) -0.1516(5) 0.7825(5) 0.0276(16) Uani 1 1 d . . . . .
C15 C 1.0656(6) 0.2778(6) -0.0680(5) 0.0274(16) Uani 1 1 d . . . . .
H15 H 1.0389 0.2143 -0.0496 0.033 Uiso 1 1 calc R U . . .
C46 C 0.6531(6) 0.3963(6) 0.6439(5) 0.0250(15) Uani 1 1 d . . . . .
C18 C 0.6560(6) 0.4148(6) -0.1057(4) 0.0260(15) Uani 1 1 d . . . . .
C13 C 1.0359(6) 0.4256(5) -0.0998(5) 0.0265(15) Uani 1 1 d . . . . .
C47 C 0.4673(7) 0.3873(5) 0.6288(5) 0.0277(16) Uani 1 1 d . . . . .
C9 C 0.8126(7) 0.5762(6) -0.1330(5) 0.0276(16) Uani 1 1 d . . . . .
H9 H 0.7601 0.6061 -0.1412 0.033 Uiso 1 1 calc R U . . .
C38 C 0.3778(7) -0.0530(5) 0.7503(5) 0.0284(16) Uani 1 1 d . . . . .
C54 C 0.3919(7) 0.4451(6) 0.6162(5) 0.0282(16) Uani 1 1 d . . . . .
C43 C 0.3031(7) -0.0402(6) 0.6867(5) 0.0314(17) Uani 1 1 d . . . . .
H43 H 0.2259 -0.0951 0.6625 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5610(6) 0.4250(6) -0.1534(5) 0.0302(17) Uani 1 1 d . . . . .
H22 H 0.5753 0.4740 -0.1873 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9275(6) 0.6313(6) -0.1397(5) 0.0275(16) Uani 1 1 d . . . . .
C12 C 1.0026(7) 0.5835(6) -0.1255(5) 0.0293(16) Uani 1 1 d . . . . .
H12 H 1.0810 0.6192 -0.1279 0.035 Uiso 1 1 calc R U . . .
C5 C 0.9669(6) 0.7379(5) -0.1638(5) 0.0267(16) Uani 1 1 d . . . . .
C52 C 0.9249(7) 0.5986(6) 0.5974(5) 0.0303(17) Uani 1 1 d . . . . .
H52 H 0.9442 0.6555 0.5709 0.036 Uiso 1 1 calc R U . . .
C2 C 1.0484(7) 0.9289(6) -0.2194(5) 0.0303(17) Uani 1 1 d . . . . .
C41 C 0.4567(7) 0.1372(6) 0.6943(5) 0.0311(17) Uani 1 1 d . . . . .
C21 C 0.4445(7) 0.3626(6) -0.1510(5) 0.0330(18) Uani 1 1 d . . . . .
H21 H 0.3818 0.3678 -0.1857 0.040 Uiso 1 1 calc R U . . .
C50 C 0.8705(6) 0.4360(6) 0.6767(5) 0.0299(17) Uani 1 1 d . . . . .
H50 H 0.8553 0.3807 0.7048 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9983(7) 0.3278(6) -0.0741(5) 0.0310(17) Uani 1 1 d . . . . .
H14 H 0.9257 0.2984 -0.0613 0.037 Uiso 1 1 calc R U . . .
C51 C 0.9829(7) 0.4958(6) 0.6701(5) 0.0313(17) Uani 1 1 d . . . . .
H51 H 1.0434 0.4804 0.6956 0.038 Uiso 1 1 calc R U . . .
C48 C 0.4221(7) 0.2842(6) 0.6453(5) 0.0333(18) Uani 1 1 d . . . . .
H48 H 0.3416 0.2464 0.6421 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2400(7) -0.1603(6) 0.4482(5) 0.0324(17) Uani 1 1 d . . . . .
C44 C 0.4979(7) 0.2397(5) 0.6662(5) 0.0287(16) Uani 1 1 d . . . . .
C20 C 0.5137(7) 0.2835(6) -0.0531(5) 0.0381(19) Uani 1 1 d . . . . .
H20 H 0.4995 0.2365 -0.0176 0.046 Uiso 1 1 calc R U . . .
C42 C 0.3415(7) 0.0542(6) 0.6580(5) 0.0325(17) Uani 1 1 d . . . . .
H42 H 0.2901 0.0619 0.6147 0.039 Uiso 1 1 calc R U . . .
C53 C 0.8087(7) 0.5443(6) 0.6009(5) 0.0337(18) Uani 1 1 d . . . . .
H53 H 0.7513 0.5643 0.5772 0.040 Uiso 1 1 calc R U . . .
C6 C 1.0851(7) 0.8199(6) -0.1295(5) 0.0324(18) Uani 1 1 d . . . . .
H6 H 1.1373 0.8098 -0.0884 0.039 Uiso 1 1 calc R U . . .
C7 C 1.1241(7) 0.9134(6) -0.1554(5) 0.0323(17) Uani 1 1 d . . . . .
H7 H 1.2015 0.9676 -0.1306 0.039 Uiso 1 1 calc R U . . .
C45 C 0.6156(7) 0.2966(6) 0.6652(5) 0.0296(17) Uani 1 1 d . . . . .
H45 H 0.6692 0.2686 0.6786 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2854(8) 0.1870(7) 0.0602(5) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.2672(7) 0.0136(6) 0.2565(5) 0.0353(18) Uani 1 1 d . . . . .
C16 C 1.2098(8) 0.4075(7) -0.1070(7) 0.049(2) Uani 1 1 d . . . . .
H16 H 1.2851 0.4373 -0.1157 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6286(7) 0.3411(7) -0.0582(5) 0.0368(19) Uani 1 1 d . . . . .
H19 H 0.6892 0.3290 -0.0282 0.044 Uiso 1 1 calc R U . . .
C57 C 0.2105(7) 0.4573(6) 0.6074(5) 0.0344(18) Uani 1 1 d . . . . .
H57 H 0.1295 0.4235 0.6038 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8920(7) 0.7534(6) -0.2265(6) 0.0377(19) Uani 1 1 d . . . . .
H4 H 0.8141 0.6997 -0.2504 0.045 Uiso 1 1 calc R U . . .
C3 C 0.9314(7) 0.8481(6) -0.2541(5) 0.0350(18) Uani 1 1 d . . . . .
H3 H 0.8797 0.8578 -0.2959 0.042 Uiso 1 1 calc R U . . .
C40 C 0.5316(7) 0.1236(6) 0.7591(6) 0.0375(19) Uani 1 1 d . . . . .
H40 H 0.6092 0.1780 0.7830 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2299(9) -0.2269(7) 0.5145(5) 0.039(2) Uani 1 1 d . . . . .
C55 C 0.4434(7) 0.5515(6) 0.6120(6) 0.041(2) Uani 1 1 d . . . . .
H55 H 0.5228 0.5859 0.6116 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2563(7) -0.0460(6) 0.3234(5) 0.0347(18) Uani 1 1 d . . . . .
C39 C 0.4930(7) 0.0306(6) 0.7888(5) 0.0377(19) Uani 1 1 d . . . . .
H39 H 0.5428 0.0238 0.8336 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2787(8) 0.1252(6) 0.1294(5) 0.038(2) Uani 1 1 d . . . . .
C58 C 0.2725(7) 0.3968(6) 0.6128(5) 0.0366(19) Uani 1 1 d . . . . .
H58 H 0.2340 0.3245 0.6140 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3474(8) -0.0909(7) 0.4413(5) 0.045(2) Uani 1 1 d . . . . .
H32 H 0.4165 -0.0832 0.4782 0.053 Uiso 1 1 calc R U . . .
C56 C 0.3764(7) 0.6063(6) 0.6084(6) 0.042(2) Uani 1 1 d . . . . .
H56 H 0.4138 0.6784 0.6068 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3579(8) -0.0317(7) 0.3819(6) 0.048(2) Uani 1 1 d . . . . .
H31 H 0.4329 0.0180 0.3807 0.057 Uiso 1 1 calc R U . . .
C17 C 1.1444(8) 0.4642(7) -0.1158(6) 0.044(2) Uani 1 1 d . . . . .
H17 H 1.1743 0.5288 -0.1326 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1374(9) -0.1775(8) 0.3893(6) 0.051(2) Uani 1 1 d . . . . .
H34 H 0.0626 -0.2266 0.3914 0.061 Uiso 1 1 calc R U . . .
C25 C 0.3565(8) 0.1766(7) 0.2084(6) 0.050(2) Uani 1 1 d . . . . .
H25 H 0.4110 0.2490 0.2195 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3536(8) 0.1207(8) 0.2708(6) 0.052(3) Uani 1 1 d . . . . .
H26 H 0.4094 0.1545 0.3227 0.062 Uiso 1 1 calc R U . . .
C35 C 0.1477(8) -0.1206(8) 0.3273(6) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.0791 -0.1333 0.2872 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1971(10) 0.0228(8) 0.1142(6) 0.065(3) Uani 1 1 d . . . . .
H29 H 0.1451 -0.0120 0.0611 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1901(10) -0.0323(8) 0.1786(6) 0.063(3) Uani 1 1 d . . . . .
H28 H 0.1306 -0.1027 0.1678 0.076 Uiso 1 1 calc R U . . .
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
O4 Zn2 N8 127.9(2) . . ?
O4 Zn2 N12 118.2(3) . 1_545 ?
N8 Zn2 N12 103.0(2) . 1_545 ?
O4 Zn2 N14 95.4(3) . 1_445 ?
N8 Zn2 N14 99.6(2) . 1_445 ?
N12 Zn2 N14 109.6(3) 1_545 1_445 ?
O4 Zn2 O3 58.5(2) . . ?
N8 Zn2 O3 94.5(2) . . ?
N12 Zn2 O3 88.6(2) 1_545 . ?
N14 Zn2 O3 153.5(2) 1_445 . ?
O4 Zn2 C36 28.9(3) . . ?
N8 Zn2 C36 113.2(3) . . ?
N12 Zn2 C36 105.5(3) 1_545 . ?
N14 Zn2 C36 124.2(3) 1_445 . ?
O3 Zn2 C36 29.6(3) . . ?
O2 Zn1 N7 119.6(3) . . ?
O2 Zn1 N4 112.4(2) . 1_445 ?
N7 Zn1 N4 102.8(2) . 1_445 ?
O2 Zn1 N5 108.5(3) . 1_455 ?
N7 Zn1 N5 111.7(2) . 1_455 ?
N4 Zn1 N5 99.9(2) 1_445 1_455 ?
C23 O2 Zn1 109.7(5) . . ?
C16 N5 C15 116.0(6) . . ?
C16 N5 Zn1 124.6(5) . 1_655 ?
C15 N5 Zn1 119.1(5) . 1_655 ?
C21 N7 C20 117.7(6) . . ?
C21 N7 Zn1 119.0(5) . . ?
C20 N7 Zn1 123.2(5) . . ?
C36 O4 Zn2 99.6(5) . . ?
C1 N4 N3 105.1(6) . . ?
C1 N4 Zn1 142.0(5) . 1_665 ?
N3 N4 Zn1 112.7(5) . 1_665 ?
C11 N6 C10 118.3(6) . . ?
C37 N8 N9 105.6(6) . . ?
C37 N8 Zn2 141.1(5) . . ?
N9 N8 Zn2 112.8(4) . . ?
C51 N14 C52 117.6(7) . . ?
C51 N14 Zn2 123.5(5) . 1_665 ?
C52 N14 Zn2 118.9(5) . 1_665 ?
C56 N12 C57 115.6(6) . . ?
C56 N12 Zn2 119.3(5) . 1_565 ?
C57 N12 Zn2 124.6(5) . 1_565 ?
C46 N13 C47 117.8(6) . . ?
C36 O3 Zn2 79.1(5) . . ?
N2 N3 N4 108.4(6) . . ?
N10 N9 N8 110.0(6) . . ?
N3 N2 N1 110.6(6) . . ?
C1 N1 N2 105.6(6) . . ?
C37 N11 N10 105.6(6) . . ?
N9 N10 N11 109.7(6) . . ?
N6 C11 C12 122.7(7) . . ?
N6 C11 C13 115.6(6) . . ?
C12 C11 C13 121.7(7) . . ?
N6 C10 C9 121.7(7) . . ?
N6 C10 C18 117.2(6) . . ?
C9 C10 C18 121.1(6) . . ?
N4 C1 N1 110.2(6) . . ?
N4 C1 C2 125.6(7) . . ?
N1 C1 C2 124.2(7) . . ?
C53 C49 C50 117.5(7) . . ?
C53 C49 C46 121.0(7) . . ?
C50 C49 C46 121.4(6) . . ?
N8 C37 N11 109.1(6) . . ?
N8 C37 C38 126.8(7) . . ?
N11 C37 C38 124.1(7) . . ?
N5 C15 C14 123.9(7) . . ?
N5 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
N13 C46 C45 122.9(7) . . ?
N13 C46 C49 115.7(6) . . ?
C45 C46 C49 121.4(6) . . ?
C19 C18 C22 116.6(7) . . ?
C19 C18 C10 123.5(7) . . ?
C22 C18 C10 119.7(7) . . ?
C17 C13 C14 116.1(7) . . ?
C17 C13 C11 122.2(6) . . ?
C14 C13 C11 121.8(7) . . ?
N13 C47 C48 122.1(7) . . ?
N13 C47 C54 116.4(6) . . ?
C48 C47 C54 121.4(7) . . ?
C8 C9 C10 119.5(7) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C43 C38 C39 120.0(7) . . ?
C43 C38 C37 122.1(7) . . ?
C39 C38 C37 117.9(7) . . ?
C58 C54 C55 117.9(7) . . ?
C58 C54 C47 122.1(6) . . ?
C55 C54 C47 119.9(7) . . ?
C38 C43 C42 120.7(7) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C21 C22 C18 120.7(7) . . ?
C21 C22 H22 119.7 . . ?
C18 C22 H22 119.7 . . ?
C12 C8 C9 117.8(7) . . ?
C12 C8 C5 121.8(7) . . ?
C9 C8 C5 120.4(7) . . ?
C11 C12 C8 120.0(7) . . ?
C11 C12 H12 120.0 . . ?
C8 C12 H12 120.0 . . ?
C4 C5 C6 118.4(7) . . ?
C4 C5 C8 120.5(6) . . ?
C6 C5 C8 120.7(7) . . ?
N14 C52 C53 123.0(7) . . ?
N14 C52 H52 118.5 . . ?
C53 C52 H52 118.5 . . ?
C3 C2 C7 118.9(7) . . ?
C3 C2 C1 118.7(7) . . ?
C7 C2 C1 122.3(7) . . ?
C42 C41 C40 118.8(7) . . ?
C42 C41 C44 120.8(7) . . ?
C40 C41 C44 120.4(7) . . ?
N7 C21 C22 121.4(7) . . ?
N7 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C51 C50 C49 118.5(7) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C15 C14 C13 120.4(7) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N14 C51 C50 124.3(7) . . ?
N14 C51 H51 117.9 . . ?
C50 C51 H51 117.9 . . ?
C47 C48 C44 119.4(7) . . ?
C47 C48 H48 120.3 . . ?
C44 C48 H48 120.3 . . ?
C32 C33 C34 118.6(7) . . ?
C32 C33 C36 121.6(7) . . ?
C34 C33 C36 119.6(7) . . ?
C45 C44 C48 118.0(6) . . ?
C45 C44 C41 121.1(6) . . ?
C48 C44 C41 120.8(7) . . ?
N7 C20 C19 121.1(7) . . ?
N7 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C43 C42 C41 120.1(7) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C52 C53 C49 119.0(7) . . ?
C52 C53 H53 120.5 . . ?
C49 C53 H53 120.5 . . ?
C7 C6 C5 121.1(7) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.4(7) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C44 C45 C46 119.5(6) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
O1 C23 O2 124.1(7) . . ?
O1 C23 C24 121.1(8) . . ?
O2 C23 C24 114.8(7) . . ?
C26 C27 C28 116.9(7) . . ?
C26 C27 C30 122.0(7) . . ?
C28 C27 C30 121.1(7) . . ?
N5 C16 C17 123.6(8) . . ?
N5 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C18 C19 C20 122.3(7) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
N12 C57 C58 123.3(7) . . ?
N12 C57 H57 118.3 . . ?
C58 C57 H57 118.3 . . ?
C5 C4 C3 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C2 C3 C4 120.2(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C39 C40 C41 121.3(7) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
O4 C36 O3 122.9(7) . . ?
O4 C36 C33 120.6(8) . . ?
O3 C36 C33 116.5(8) . . ?
O4 C36 Zn2 51.5(4) . . ?
O3 C36 Zn2 71.4(4) . . ?
C33 C36 Zn2 171.6(7) . . ?
C54 C55 C56 119.4(7) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C35 C30 C31 118.0(7) . . ?
C35 C30 C27 121.7(7) . . ?
C31 C30 C27 120.2(7) . . ?
C40 C39 C38 119.2(7) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C29 C24 C25 120.0(7) . . ?
C29 C24 C23 120.2(8) . . ?
C25 C24 C23 119.8(7) . . ?
C57 C58 C54 119.0(7) . . ?
C57 C58 H58 120.5 . . ?
C54 C58 H58 120.5 . . ?
C31 C32 C33 122.2(8) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
N12 C56 C55 124.7(7) . . ?
N12 C56 H56 117.6 . . ?
C55 C56 H56 117.6 . . ?
C32 C31 C30 119.9(8) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C13 C17 C16 119.9(7) . . ?
C13 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C33 C34 C35 119.2(8) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C24 C25 C26 120.3(8) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.6(8) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C30 C35 C34 121.9(8) . . ?
C30 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C24 C29 C28 119.7(9) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C28 C27 122.4(9) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
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
Zn2 O4 1.985(6) . ?
Zn2 N8 2.031(6) . ?
Zn2 N12 2.043(6) 1_545 ?
Zn2 N14 2.096(6) 1_445 ?
Zn2 O3 2.412(6) . ?
Zn2 C36 2.499(8) . ?
Zn1 O2 1.923(5) . ?
Zn1 N7 2.015(6) . ?
Zn1 N4 2.027(6) 1_445 ?
Zn1 N5 2.051(6) 1_455 ?
O2 C23 1.271(10) . ?
N5 C16 1.317(10) . ?
N5 C15 1.355(9) . ?
N5 Zn1 2.051(6) 1_655 ?
N7 C21 1.356(10) . ?
N7 C20 1.364(9) . ?
O4 C36 1.225(10) . ?
N4 C1 1.333(9) . ?
N4 N3 1.365(8) . ?
N4 Zn1 2.027(6) 1_665 ?
N6 C11 1.348(9) . ?
N6 C10 1.340(9) . ?
N8 C37 1.319(9) . ?
N8 N9 1.337(8) . ?
N14 C51 1.309(9) . ?
N14 C52 1.334(10) . ?
N14 Zn2 2.096(6) 1_665 ?
N12 C56 1.325(10) . ?
N12 C57 1.361(10) . ?
N12 Zn2 2.043(6) 1_565 ?
O1 C23 1.221(10) . ?
N13 C46 1.326(9) . ?
N13 C47 1.353(9) . ?
O3 C36 1.257(11) . ?
N3 N2 1.290(10) . ?
N9 N10 1.263(9) . ?
N2 N1 1.326(9) . ?
N1 C1 1.337(10) . ?
N11 C37 1.343(10) . ?
N11 N10 1.325(9) . ?
C11 C12 1.365(10) . ?
C11 C13 1.497(10) . ?
C10 C9 1.401(10) . ?
C10 C18 1.461(10) . ?
C1 C2 1.473(10) . ?
C49 C53 1.382(10) . ?
C49 C50 1.399(10) . ?
C49 C46 1.504(10) . ?
C37 C38 1.476(10) . ?
C15 C14 1.319(11) . ?
C15 H15 0.9300 . ?
C46 C45 1.396(10) . ?
C18 C19 1.357(11) . ?
C18 C22 1.392(10) . ?
C13 C17 1.363(11) . ?
C13 C14 1.409(10) . ?
C47 C48 1.405(10) . ?
C47 C54 1.502(10) . ?
C9 C8 1.385(10) . ?
C9 H9 0.9300 . ?
C38 C43 1.370(10) . ?
C38 C39 1.402(11) . ?
C54 C58 1.378(11) . ?
C54 C55 1.377(10) . ?
C43 C42 1.393(10) . ?
C43 H43 0.9300 . ?
C22 C21 1.393(10) . ?
C22 H22 0.9300 . ?
C8 C12 1.387(10) . ?
C8 C5 1.504(9) . ?
C12 H12 0.9300 . ?
C5 C4 1.382(11) . ?
C5 C6 1.410(10) . ?
C52 C53 1.379(11) . ?
C52 H52 0.9300 . ?
C2 C3 1.395(10) . ?
C2 C7 1.402(11) . ?
C41 C42 1.394(11) . ?
C41 C40 1.391(11) . ?
C41 C44 1.487(10) . ?
C21 H21 0.9300 . ?
C50 C51 1.368(10) . ?
C50 H50 0.9300 . ?
C14 H14 0.9300 . ?
C51 H51 0.9300 . ?
C48 C44 1.374(10) . ?
C48 H48 0.9300 . ?
C33 C32 1.354(12) . ?
C33 C34 1.390(12) . ?
C33 C36 1.531(10) . ?
C44 C45 1.387(11) . ?
C20 C19 1.380(11) . ?
C20 H20 0.9300 . ?
C42 H42 0.9300 . ?
C53 H53 0.9300 . ?
C6 C7 1.360(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C45 H45 0.9300 . ?
C23 C24 1.530(10) . ?
C27 C26 1.400(12) . ?
C27 C28 1.362(13) . ?
C27 C30 1.478(10) . ?
C16 C17 1.378(12) . ?
C16 H16 0.9300 . ?
C19 H19 0.9300 . ?
C57 C58 1.386(11) . ?
C57 H57 0.9300 . ?
C4 C3 1.388(11) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C40 C39 1.385(11) . ?
C40 H40 0.9300 . ?
C55 C56 1.370(11) . ?
C55 H55 0.9300 . ?
C30 C35 1.370(12) . ?
C30 C31 1.389(12) . ?
C39 H39 0.9300 . ?
C24 C29 1.333(12) . ?
C24 C25 1.385(12) . ?
C58 H58 0.9300 . ?
C32 C31 1.369(11) . ?
C32 H32 0.9300 . ?
C56 H56 0.9300 . ?
C31 H31 0.9300 . ?
C17 H17 0.9300 . ?
C34 C35 1.383(11) . ?
C34 H34 0.9300 . ?
C25 C26 1.384(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C35 H35 0.9300 . ?
C29 C28 1.404(12) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N4 N3 N2 -0.4(8) . . . . ?
Zn1 N4 N3 N2 -177.5(5) 1_665 . . . ?
C37 N8 N9 N10 -0.2(9) . . . . ?
Zn2 N8 N9 N10 173.2(5) . . . . ?
N4 N3 N2 N1 0.4(9) . . . . ?
N3 N2 N1 C1 -0.3(9) . . . . ?
N8 N9 N10 N11 -0.1(9) . . . . ?
C37 N11 N10 N9 0.3(9) . . . . ?
C10 N6 C11 C12 1.3(11) . . . . ?
C10 N6 C11 C13 -175.5(6) . . . . ?
C11 N6 C10 C9 -0.4(11) . . . . ?
C11 N6 C10 C18 -179.5(6) . . . . ?
N3 N4 C1 N1 0.2(8) . . . . ?
Zn1 N4 C1 N1 175.9(6) 1_665 . . . ?
N3 N4 C1 C2 -178.8(7) . . . . ?
Zn1 N4 C1 C2 -3.2(13) 1_665 . . . ?
N2 N1 C1 N4 0.0(9) . . . . ?
N2 N1 C1 C2 179.1(7) . . . . ?
N9 N8 C37 N11 0.4(9) . . . . ?
Zn2 N8 C37 N11 -169.8(6) . . . . ?
N9 N8 C37 C38 -178.6(7) . . . . ?
Zn2 N8 C37 C38 11.3(13) . . . . ?
N10 N11 C37 N8 -0.4(9) . . . . ?
N10 N11 C37 C38 178.5(7) . . . . ?
C16 N5 C15 C14 4.7(12) . . . . ?
Zn1 N5 C15 C14 -169.6(6) 1_655 . . . ?
C47 N13 C46 C45 -0.8(11) . . . . ?
C47 N13 C46 C49 179.9(6) . . . . ?
C53 C49 C46 N13 -16.1(10) . . . . ?
C50 C49 C46 N13 163.7(7) . . . . ?
C53 C49 C46 C45 164.6(7) . . . . ?
C50 C49 C46 C45 -15.6(11) . . . . ?
N6 C10 C18 C19 25.4(11) . . . . ?
C9 C10 C18 C19 -153.7(8) . . . . ?
N6 C10 C18 C22 -149.0(7) . . . . ?
C9 C10 C18 C22 31.9(10) . . . . ?
N6 C11 C13 C17 171.4(8) . . . . ?
C12 C11 C13 C17 -5.4(12) . . . . ?
N6 C11 C13 C14 -9.4(10) . . . . ?
C12 C11 C13 C14 173.9(7) . . . . ?
C46 N13 C47 C48 -2.8(11) . . . . ?
C46 N13 C47 C54 174.8(6) . . . . ?
N6 C10 C9 C8 0.4(11) . . . . ?
C18 C10 C9 C8 179.4(7) . . . . ?
N8 C37 C38 C43 34.1(12) . . . . ?
N11 C37 C38 C43 -144.7(8) . . . . ?
N8 C37 C38 C39 -148.0(8) . . . . ?
N11 C37 C38 C39 33.2(12) . . . . ?
N13 C47 C54 C58 176.5(7) . . . . ?
C48 C47 C54 C58 -5.9(12) . . . . ?
N13 C47 C54 C55 -6.8(11) . . . . ?
C48 C47 C54 C55 170.8(8) . . . . ?
C39 C38 C43 C42 1.8(12) . . . . ?
C37 C38 C43 C42 179.7(7) . . . . ?
C19 C18 C22 C21 0.6(11) . . . . ?
C10 C18 C22 C21 175.3(7) . . . . ?
C10 C9 C8 C12 -1.0(11) . . . . ?
C10 C9 C8 C5 177.4(7) . . . . ?
N6 C11 C12 C8 -2.0(12) . . . . ?
C13 C11 C12 C8 174.6(7) . . . . ?
C9 C8 C12 C11 1.8(11) . . . . ?
C5 C8 C12 C11 -176.5(7) . . . . ?
C12 C8 C5 C4 136.2(8) . . . . ?
C9 C8 C5 C4 -42.1(11) . . . . ?
C12 C8 C5 C6 -36.9(11) . . . . ?
C9 C8 C5 C6 144.8(8) . . . . ?
C51 N14 C52 C53 -2.6(11) . . . . ?
Zn2 N14 C52 C53 179.7(6) 1_665 . . . ?
N4 C1 C2 C3 142.8(8) . . . . ?
N1 C1 C2 C3 -36.2(11) . . . . ?
N4 C1 C2 C7 -41.1(12) . . . . ?
N1 C1 C2 C7 140.0(8) . . . . ?
C20 N7 C21 C22 -4.1(11) . . . . ?
Zn1 N7 C21 C22 175.8(6) . . . . ?
C18 C22 C21 N7 3.5(12) . . . . ?
C53 C49 C50 C51 -1.2(11) . . . . ?
C46 C49 C50 C51 179.0(7) . . . . ?
N5 C15 C14 C13 -1.4(12) . . . . ?
C17 C13 C14 C15 -1.2(12) . . . . ?
C11 C13 C14 C15 179.5(7) . . . . ?
C52 N14 C51 C50 3.3(12) . . . . ?
Zn2 N14 C51 C50 -179.1(6) 1_665 . . . ?
C49 C50 C51 N14 -1.4(12) . . . . ?
N13 C47 C48 C44 5.2(12) . . . . ?
C54 C47 C48 C44 -172.3(7) . . . . ?
C47 C48 C44 C45 -3.9(11) . . . . ?
C47 C48 C44 C41 172.3(7) . . . . ?
C42 C41 C44 C45 -145.9(8) . . . . ?
C40 C41 C44 C45 36.1(11) . . . . ?
C42 C41 C44 C48 38.1(11) . . . . ?
C40 C41 C44 C48 -140.0(8) . . . . ?
C21 N7 C20 C19 0.8(12) . . . . ?
Zn1 N7 C20 C19 -179.1(6) . . . . ?
C38 C43 C42 C41 -0.3(12) . . . . ?
C40 C41 C42 C43 0.0(12) . . . . ?
C44 C41 C42 C43 -178.1(7) . . . . ?
N14 C52 C53 C49 0.1(12) . . . . ?
C50 C49 C53 C52 1.8(11) . . . . ?
C46 C49 C53 C52 -178.4(7) . . . . ?
C4 C5 C6 C7 1.8(12) . . . . ?
C8 C5 C6 C7 175.0(7) . . . . ?
C5 C6 C7 C2 -2.3(13) . . . . ?
C3 C2 C7 C6 2.0(12) . . . . ?
C1 C2 C7 C6 -174.1(7) . . . . ?
C48 C44 C45 C46 0.5(11) . . . . ?
C41 C44 C45 C46 -175.7(7) . . . . ?
N13 C46 C45 C44 2.0(12) . . . . ?
C49 C46 C45 C44 -178.8(7) . . . . ?
Zn1 O2 C23 O1 9.0(11) . . . . ?
Zn1 O2 C23 C24 -172.8(6) . . . . ?
C15 N5 C16 C17 -5.4(14) . . . . ?
Zn1 N5 C16 C17 168.5(7) 1_655 . . . ?
C22 C18 C19 C20 -3.9(12) . . . . ?
C10 C18 C19 C20 -178.4(8) . . . . ?
N7 C20 C19 C18 3.3(14) . . . . ?
C56 N12 C57 C58 3.0(12) . . . . ?
Zn2 N12 C57 C58 -168.8(6) 1_565 . . . ?
C6 C5 C4 C3 -1.0(13) . . . . ?
C8 C5 C4 C3 -174.3(7) . . . . ?
C7 C2 C3 C4 -1.2(12) . . . . ?
C1 C2 C3 C4 175.1(8) . . . . ?
C5 C4 C3 C2 0.8(13) . . . . ?
C42 C41 C40 C39 -1.2(13) . . . . ?
C44 C41 C40 C39 176.9(8) . . . . ?
Zn2 O4 C36 O3 1.9(10) . . . . ?
Zn2 O4 C36 C33 -176.3(6) . . . . ?
Zn2 O3 C36 O4 -1.5(8) . . . . ?
Zn2 O3 C36 C33 176.7(7) . . . . ?
C32 C33 C36 O4 178.7(8) . . . . ?
C34 C33 C36 O4 -6.7(12) . . . . ?
C32 C33 C36 O3 0.4(12) . . . . ?
C34 C33 C36 O3 175.0(8) . . . . ?
C58 C54 C55 C56 3.0(13) . . . . ?
C47 C54 C55 C56 -173.9(8) . . . . ?
C26 C27 C30 C35 145.3(10) . . . . ?
C28 C27 C30 C35 -32.1(14) . . . . ?
C26 C27 C30 C31 -38.2(13) . . . . ?
C28 C27 C30 C31 144.4(10) . . . . ?
C41 C40 C39 C38 2.7(14) . . . . ?
C43 C38 C39 C40 -3.0(13) . . . . ?
C37 C38 C39 C40 179.0(8) . . . . ?
O1 C23 C24 C29 170.7(10) . . . . ?
O2 C23 C24 C29 -7.5(13) . . . . ?
O1 C23 C24 C25 -8.2(13) . . . . ?
O2 C23 C24 C25 173.6(8) . . . . ?
N12 C57 C58 C54 -1.4(13) . . . . ?
C55 C54 C58 C57 -1.6(12) . . . . ?
C47 C54 C58 C57 175.1(7) . . . . ?
C34 C33 C32 C31 4.7(14) . . . . ?
C36 C33 C32 C31 179.3(8) . . . . ?
C57 N12 C56 C55 -1.6(13) . . . . ?
Zn2 N12 C56 C55 170.6(8) 1_565 . . . ?
C54 C55 C56 N12 -1.3(15) . . . . ?
C33 C32 C31 C30 -3.4(15) . . . . ?
C35 C30 C31 C32 -0.3(14) . . . . ?
C27 C30 C31 C32 -176.9(8) . . . . ?
C14 C13 C17 C16 0.5(13) . . . . ?
C11 C13 C17 C16 179.8(8) . . . . ?
N5 C16 C17 C13 3.0(16) . . . . ?
C32 C33 C34 C35 -2.3(14) . . . . ?
C36 C33 C34 C35 -177.0(9) . . . . ?
C29 C24 C25 C26 2.9(16) . . . . ?
C23 C24 C25 C26 -178.2(9) . . . . ?
C28 C27 C26 C25 1.8(15) . . . . ?
C30 C27 C26 C25 -175.7(9) . . . . ?
C24 C25 C26 C27 -4.1(16) . . . . ?
C31 C30 C35 C34 2.7(15) . . . . ?
C27 C30 C35 C34 179.2(9) . . . . ?
C33 C34 C35 C30 -1.4(16) . . . . ?
C25 C24 C29 C28 0.4(17) . . . . ?
C23 C24 C29 C28 -178.5(10) . . . . ?
C24 C29 C28 C27 -3(2) . . . . ?
C26 C27 C28 C29 1.6(17) . . . . ?
C30 C27 C28 C29 179.1(10) . . . . ?
