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#$Date: 2025-08-21 04:34:05 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/36/4513619.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_4513619
loop_
_publ_author_name
'Husain, Ahmad'
'Parveen, Rumana'
'Dastidar, Parthasarathi'
_publ_section_title
;
 New Series of ZnII/CdIIMixed Ligand Coordination Polymers: Toward the
 Design of Metallogels
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5075
_journal_paper_doi               10.1021/acs.cgd.5b01044
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C96 H68 N16 O22 Zn4'
_chemical_formula_sum            'C96 H68 N16 O22 Zn4'
_chemical_formula_weight         2059.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                104.774(8)
_cell_angle_beta                 108.939(8)
_cell_angle_gamma                106.026(8)
_cell_formula_units_Z            1
_cell_length_a                   11.179(7)
_cell_length_b                   14.316(9)
_cell_length_c                   16.067(10)
_cell_measurement_reflns_used    4090
_cell_measurement_temperature    213.15
_cell_measurement_theta_max      19.42
_cell_measurement_theta_min      2.36
_cell_volume                     2163(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      213.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1492
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53922
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.649
_diffrn_reflns_theta_min         1.448
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.0231(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0584
_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)+(0.0839P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4719
_reflns_number_total             8153
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b01044_si_004.cif
_cod_data_source_block           DCC3
_cod_depositor_comments
'Adding full bibliography for 4513613--4513620.cif.'
_cod_database_code               4513619
_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_max   0.846
_shelx_estimated_absorpt_t_min   0.793
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C39(H39), C13(H13), C37(H37), C41(H41), C48(H48),
 C45(H45), C44(H44), C2(H2), C24(H24), C23(H23), C7(H7), C3(H3), C47(H47),
 C9(H9), C10(H10), C32(H32), C1(H1), C31(H31), C4(H4A), C21(H21), C25(H25),
 C26(H26), C33(H33), C20(H20), C34(H34), C27(H27), C28(H28), C8(H8)
2.c Tetrahedral OH refined with riding coordinates:
 O4(H4), O11(H11)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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
Zn1 Zn 0.75086(6) 1.00448(5) 0.92767(4) 0.0301(2) Uani 1 1 d .
Zn2 Zn 0.07529(6) 0.27111(5) 0.56478(5) 0.0376(2) Uani 1 1 d .
O2 O 0.6253(4) 0.8502(3) 0.8735(2) 0.0369(9) Uani 1 1 d .
O5 O 0.2719(3) 0.3628(3) 0.6453(3) 0.0396(9) Uani 1 1 d .
O10 O 0.2269(4) -0.0206(3) 0.9360(2) 0.0398(9) Uani 1 1 d .
O1 O 0.9539(3) 1.1025(3) 0.9855(2) 0.0375(9) Uani 1 1 d .
H1A H 0.9625 1.1675 0.9968 0.056 Uiso 1 1 d GR
H1B H 0.9892 1.0854 0.9458 0.056 Uiso 1 1 d GR
O8 O 0.0446(4) 0.1686(3) 0.6243(3) 0.0412(10) Uani 1 1 d .
O9 O 0.1457(4) 0.1043(3) 0.9189(3) 0.0426(10) Uani 1 1 d .
O3 O 0.8209(4) 0.8535(3) 0.8637(3) 0.0398(9) Uani 1 1 d .
O7 O 0.1444(4) 0.1241(3) 0.5310(3) 0.0424(10) Uani 1 1 d .
O6 O 0.2280(4) 0.4960(3) 0.7183(3) 0.0467(10) Uani 1 1 d .
O4 O 1.2590(4) 0.3109(3) 0.9295(3) 0.0570(12) Uani 1 1 d .
H4 H 1.2192 0.2520 0.9283 0.068 Uiso 1 1 calc R
N1 N 0.6434(4) 1.1048(3) 0.9219(3) 0.0320(10) Uani 1 1 d .
O11 O 0.6297(4) -0.3835(3) 0.4826(3) 0.0560(12) Uani 1 1 d .
H11 H 0.6421 -0.3786 0.4354 0.067 Uiso 1 1 calc R
N5 N 0.0235(4) 0.2688(3) 0.4287(3) 0.0340(11) Uani 1 1 d .
N2 N 0.7380(4) 1.0297(3) 0.7983(3) 0.0323(10) Uani 1 1 d .
N3 N 0.7822(4) 0.4708(4) 0.8394(3) 0.0374(11) Uani 1 1 d .
N8 N 0.3968(4) -0.1080(4) 0.5999(3) 0.0373(11) Uani 1 1 d .
N7 N 0.3609(4) -0.1162(3) 0.6655(3) 0.0362(11) Uani 1 1 d .
N4 N 0.9095(4) 0.5247(4) 0.8682(3) 0.0392(11) Uani 1 1 d .
N6 N -0.0670(4) 0.3380(4) 0.5567(3) 0.0383(11) Uani 1 1 d .
C18 C 0.3092(5) 0.4558(4) 0.7070(4) 0.0343(13) Uani 1 1 d .
C5 C 0.6849(5) 1.1025(4) 0.7833(4) 0.0321(12) Uani 1 1 d .
C14 C 0.6980(5) 0.5301(4) 0.8233(4) 0.0341(13) Uani 1 1 d .
C30 C -0.1066(5) 0.3610(4) 0.4777(4) 0.0339(13) Uani 1 1 d .
C12 C 0.6545(5) 0.6874(4) 0.8338(3) 0.0305(12) Uani 1 1 d .
C16 C 0.4622(5) 0.5189(4) 0.7619(4) 0.0325(12) Uani 1 1 d .
C19 C 0.9932(5) 0.4650(4) 0.8856(4) 0.0358(13) Uani 1 1 d .
C6 C 0.6281(5) 1.1416(4) 0.8509(4) 0.0322(12) Uani 1 1 d .
C36 C 0.1670(5) 0.0598(4) 0.6567(4) 0.0309(12) Uani 1 1 d .
C17 C 0.5126(5) 0.6273(4) 0.7936(4) 0.0342(13) Uani 1 1 d .
H17 H 0.4510 0.6612 0.7880 0.041 Uiso 1 1 calc R
C35 C 0.1140(5) 0.1195(4) 0.5985(4) 0.0331(13) Uani 1 1 d .
C29 C -0.0598(5) 0.3201(4) 0.4053(4) 0.0367(13) Uani 1 1 d .
C42 C 0.1907(5) 0.0350(4) 0.8913(4) 0.0330(12) Uani 1 1 d .
C15 C 0.5567(5) 0.4717(4) 0.7779(4) 0.0357(13) Uani 1 1 d .
H15 H 0.5240 0.3981 0.7575 0.043 Uiso 1 1 calc R
C39 C 0.2739(5) -0.0402(4) 0.7713(4) 0.0323(12) Uani 1 1 d .
H39 H 0.3095 -0.0748 0.8094 0.039 Uiso 1 1 calc R
C13 C 0.7472(5) 0.6385(4) 0.8494(4) 0.0332(12) Uani 1 1 d .
H13 H 0.8423 0.6786 0.8773 0.040 Uiso 1 1 calc R
C43 C 0.4637(5) -0.1759(4) 0.5769(4) 0.0339(13) Uani 1 1 d .
C38 C 0.2055(5) 0.0206(4) 0.7992(3) 0.0302(12) Uani 1 1 d .
C40 C 0.2902(5) -0.0505(4) 0.6874(4) 0.0315(12) Uani 1 1 d .
C37 C 0.1518(5) 0.0702(4) 0.7416(4) 0.0306(12) Uani 1 1 d .
H37 H 0.1049 0.1112 0.7596 0.037 Uiso 1 1 calc R
C41 C 0.2355(5) -0.0002(4) 0.6292(4) 0.0325(12) Uani 1 1 d .
H41 H 0.2455 -0.0073 0.5723 0.039 Uiso 1 1 calc R
C22 C 1.1697(6) 0.3607(5) 0.9160(4) 0.0437(15) Uani 1 1 d .
C48 C 0.4949(5) -0.2414(5) 0.6248(4) 0.0414(14) Uani 1 1 d .
H48 H 0.4772 -0.2398 0.6783 0.050 Uiso 1 1 calc R
C46 C 0.5792(5) -0.3112(5) 0.5134(4) 0.0419(14) Uani 1 1 d .
C45 C 0.5567(5) -0.2416(5) 0.4695(4) 0.0407(14) Uani 1 1 d .
H45 H 0.5800 -0.2404 0.4185 0.049 Uiso 1 1 calc R
C44 C 0.4994(5) -0.1739(5) 0.5020(4) 0.0426(14) Uani 1 1 d .
H44 H 0.4847 -0.1262 0.4731 0.051 Uiso 1 1 calc R
C2 C 0.8003(5) 1.0257(5) 0.6675(4) 0.0404(14) Uani 1 1 d .
H2 H 0.8392 0.9978 0.6287 0.048 Uiso 1 1 calc R
C24 C 0.9487(5) 0.3671(4) 0.8894(4) 0.0424(14) Uani 1 1 d .
H24 H 0.8584 0.3362 0.8826 0.051 Uiso 1 1 calc R
C23 C 1.0347(6) 0.3132(5) 0.9031(4) 0.0456(15) Uani 1 1 d .
H23 H 1.0022 0.2455 0.9036 0.055 Uiso 1 1 calc R
C11 C 0.7042(6) 0.8048(4) 0.8590(4) 0.0352(13) Uani 1 1 d .
C7 C 0.5635(5) 1.2107(5) 0.8424(4) 0.0427(14) Uani 1 1 d .
H7 H 0.5537 1.2351 0.7925 0.051 Uiso 1 1 calc R
C3 C 0.7481(6) 1.1002(5) 0.6531(4) 0.0440(15) Uani 1 1 d .
H3 H 0.7517 1.1248 0.6046 0.053 Uiso 1 1 calc R
C47 C 0.5523(6) -0.3083(5) 0.5918(4) 0.0442(15) Uani 1 1 d .
H47 H 0.5733 -0.3526 0.6233 0.053 Uiso 1 1 calc R
C9 C 0.5293(5) 1.2061(5) 0.9804(4) 0.0451(15) Uani 1 1 d .
H9 H 0.4964 1.2274 1.0258 0.054 Uiso 1 1 calc R
C10 C 0.5941(5) 1.1372(4) 0.9851(4) 0.0385(13) Uani 1 1 d .
H10 H 0.6043 1.1118 1.0344 0.046 Uiso 1 1 calc R
C32 C -0.2263(6) 0.4552(5) 0.5400(4) 0.0483(16) Uani 1 1 d .
H32 H -0.2797 0.4957 0.5347 0.058 Uiso 1 1 calc R
C1 C 0.7937(5) 0.9933(4) 0.7409(4) 0.0373(13) Uani 1 1 d .
H1 H 0.8301 0.9433 0.7511 0.045 Uiso 1 1 calc R
C31 C -0.1863(5) 0.4219(5) 0.4694(4) 0.0447(15) Uani 1 1 d .
H31 H -0.2120 0.4397 0.4157 0.054 Uiso 1 1 calc R
C4 C 0.6901(6) 1.1380(5) 0.7119(4) 0.0429(15) Uani 1 1 d .
H4A H 0.6540 1.1885 0.7029 0.052 Uiso 1 1 calc R
C21 C 1.2172(6) 0.4599(5) 0.9158(5) 0.0544(17) Uani 1 1 d .
H21 H 1.3089 0.4921 0.9257 0.065 Uiso 1 1 calc R
C25 C 0.0709(5) 0.2288(4) 0.3679(4) 0.0428(14) Uani 1 1 d .
H25 H 0.1257 0.1912 0.3843 0.051 Uiso 1 1 calc R
C26 C 0.0423(6) 0.2407(5) 0.2814(4) 0.0469(15) Uani 1 1 d .
H26 H 0.0800 0.2142 0.2409 0.056 Uiso 1 1 calc R
C33 C -0.1878(6) 0.4287(5) 0.6195(5) 0.0528(17) Uani 1 1 d .
H33 H -0.2170 0.4487 0.6675 0.063 Uiso 1 1 calc R
C20 C 1.1301(6) 0.5123(5) 0.9009(5) 0.0502(16) Uani 1 1 d .
H20 H 1.1631 0.5803 0.9010 0.060 Uiso 1 1 calc R
C34 C -0.1049(6) 0.3718(5) 0.6258(4) 0.0475(16) Uani 1 1 d .
H34 H -0.0743 0.3565 0.6806 0.057 Uiso 1 1 calc R
C27 C -0.0428(6) 0.2923(5) 0.2561(4) 0.0488(16) Uani 1 1 d .
H27 H -0.0653 0.3001 0.1973 0.059 Uiso 1 1 calc R
C28 C -0.0951(6) 0.3325(5) 0.3177(4) 0.0456(15) Uani 1 1 d .
H28 H -0.1534 0.3676 0.3011 0.055 Uiso 1 1 calc R
C8 C 0.5135(6) 1.2434(5) 0.9077(5) 0.0489(16) Uani 1 1 d .
H8 H 0.4695 1.2904 0.9029 0.059 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
O2 Zn1 O10 92.37(15) . 2_667
O2 Zn1 O1 141.84(14) . .
O2 Zn1 N1 113.28(16) . .
O2 Zn1 N2 100.64(16) . .
O10 Zn1 N1 91.65(15) 2_667 .
O10 Zn1 N2 165.39(16) 2_667 .
O1 Zn1 O10 87.90(15) . 2_667
O1 Zn1 N1 104.85(16) . .
O1 Zn1 N2 85.95(15) . .
N1 Zn1 N2 77.17(16) . .
O5 Zn2 O7 88.00(14) . .
O5 Zn2 N5 109.61(16) . .
O5 Zn2 N6 118.16(17) . .
O5 Zn2 C35 90.83(16) . .
O8 Zn2 O5 101.94(16) . .
O8 Zn2 O7 59.35(14) . .
O8 Zn2 N5 137.06(17) . .
O8 Zn2 N6 109.40(17) . .
O8 Zn2 C35 30.63(16) . .
O7 Zn2 C35 29.43(15) . .
N5 Zn2 O7 92.88(15) . .
N5 Zn2 C35 119.29(18) . .
N6 Zn2 O7 153.77(16) . .
N6 Zn2 N5 80.64(17) . .
N6 Zn2 C35 138.25(18) . .
C11 O2 Zn1 102.4(3) . .
C18 O5 Zn2 121.3(3) . .
C42 O10 Zn1 127.2(4) . 2_667
Zn1 O1 H1A 110.4 . .
Zn1 O1 H1B 109.6 . .
H1A O1 H1B 108.6 . .
C35 O8 Zn2 97.9(3) . .
C35 O7 Zn2 77.5(3) . .
C22 O4 H4 109.5 . .
C6 N1 Zn1 116.7(3) . .
C10 N1 Zn1 124.9(4) . .
C10 N1 C6 118.4(4) . .
C46 O11 H11 109.5 . .
C29 N5 Zn2 113.6(4) . .
C25 N5 Zn2 126.3(4) . .
C25 N5 C29 119.9(5) . .
C5 N2 Zn1 114.5(3) . .
C1 N2 Zn1 126.6(3) . .
C1 N2 C5 118.1(5) . .
N4 N3 C14 113.3(4) . .
N7 N8 C43 113.3(4) . .
N8 N7 C40 113.8(4) . .
N3 N4 C19 112.9(4) . .
C30 N6 Zn2 113.0(4) . .
C34 N6 Zn2 126.0(4) . .
C34 N6 C30 120.3(5) . .
O5 C18 C16 116.1(5) . .
O6 C18 O5 124.0(5) . .
O6 C18 C16 119.8(5) . .
N2 C5 C6 115.3(4) . .
N2 C5 C4 120.6(5) . .
C4 C5 C6 124.0(5) . .
C15 C14 N3 115.6(5) . .
C13 C14 N3 125.2(5) . .
C13 C14 C15 119.3(5) . .
N6 C30 C29 116.3(4) . .
N6 C30 C31 119.6(5) . .
C31 C30 C29 124.1(5) . .
C17 C12 C11 119.0(5) . .
C13 C12 C17 119.9(5) . .
C13 C12 C11 121.0(5) . .
C17 C16 C18 119.6(4) . .
C17 C16 C15 118.0(5) . .
C15 C16 C18 122.3(5) . .
C24 C19 N4 124.8(5) . .
C24 C19 C20 118.7(5) . .
C20 C19 N4 116.4(5) . .
N1 C6 C5 115.7(4) . .
N1 C6 C7 121.5(5) . .
C7 C6 C5 122.8(5) . .
C37 C36 C35 119.1(5) . .
C41 C36 C35 120.5(5) . .
C41 C36 C37 120.4(5) . .
C12 C17 H17 119.6 . .
C16 C17 C12 120.9(5) . .
C16 C17 H17 119.6 . .
O8 C35 Zn2 51.5(2) . .
O8 C35 C36 117.6(5) . .
O7 C35 Zn2 73.0(3) . .
O7 C35 O8 122.3(5) . .
O7 C35 C36 120.1(5) . .
C36 C35 Zn2 158.0(4) . .
N5 C29 C30 115.5(5) . .
N5 C29 C28 120.3(5) . .
C28 C29 C30 124.2(5) . .
O10 C42 O9 125.2(5) . .
O10 C42 C38 117.5(5) . .
O9 C42 C38 117.3(5) . .
C14 C15 C16 122.0(5) . .
C14 C15 H15 119.0 . .
C16 C15 H15 119.0 . .
C38 C39 H39 119.6 . .
C38 C39 C40 120.7(5) . .
C40 C39 H39 119.6 . .
C14 C13 C12 119.6(5) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C48 C43 N8 124.5(5) . .
C44 C43 N8 115.8(5) . .
C44 C43 C48 119.8(5) . .
C39 C38 C42 121.3(4) . .
C37 C38 C42 119.6(5) . .
C37 C38 C39 119.1(5) . .
C39 C40 N7 115.7(4) . .
C39 C40 C41 120.0(5) . .
C41 C40 N7 124.3(5) . .
C36 C37 H37 119.7 . .
C38 C37 C36 120.5(5) . .
C38 C37 H37 119.7 . .
C36 C41 C40 119.3(5) . .
C36 C41 H41 120.4 . .
C40 C41 H41 120.4 . .
O4 C22 C23 121.6(5) . .
O4 C22 C21 118.0(5) . .
C21 C22 C23 120.3(5) . .
C43 C48 H48 120.6 . .
C47 C48 C43 118.8(5) . .
C47 C48 H48 120.6 . .
O11 C46 C45 122.5(5) . .
O11 C46 C47 117.3(5) . .
C47 C46 C45 120.2(5) . .
C46 C45 H45 120.4 . .
C44 C45 C46 119.1(5) . .
C44 C45 H45 120.4 . .
C43 C44 H44 119.7 . .
C45 C44 C43 120.7(5) . .
C45 C44 H44 119.7 . .
C3 C2 H2 120.9 . .
C3 C2 C1 118.2(5) . .
C1 C2 H2 120.9 . .
C19 C24 H24 119.4 . .
C19 C24 C23 121.2(5) . .
C23 C24 H24 119.4 . .
C22 C23 H23 120.4 . .
C24 C23 C22 119.2(5) . .
C24 C23 H23 120.4 . .
O2 C11 C12 118.2(5) . .
O3 C11 O2 122.8(5) . .
O3 C11 C12 119.0(5) . .
C6 C7 H7 120.2 . .
C8 C7 C6 119.5(5) . .
C8 C7 H7 120.2 . .
C2 C3 H3 120.7 . .
C2 C3 C4 118.5(5) . .
C4 C3 H3 120.7 . .
C48 C47 H47 119.4 . .
C46 C47 C48 121.1(5) . .
C46 C47 H47 119.4 . .
C10 C9 H9 120.5 . .
C10 C9 C8 118.9(5) . .
C8 C9 H9 120.5 . .
N1 C10 C9 122.7(5) . .
N1 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C31 C32 H32 120.0 . .
C31 C32 C33 119.9(5) . .
C33 C32 H32 120.0 . .
N2 C1 C2 123.6(5) . .
N2 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C30 C31 H31 120.1 . .
C32 C31 C30 119.8(5) . .
C32 C31 H31 120.1 . .
C5 C4 C3 121.0(5) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C22 C21 H21 120.0 . .
C22 C21 C20 120.0(6) . .
C20 C21 H21 120.0 . .
N5 C25 H25 118.8 . .
N5 C25 C26 122.5(5) . .
C26 C25 H25 118.8 . .
C25 C26 H26 120.8 . .
C27 C26 C25 118.4(6) . .
C27 C26 H26 120.8 . .
C32 C33 H33 121.0 . .
C34 C33 C32 117.9(6) . .
C34 C33 H33 121.0 . .
C19 C20 H20 119.7 . .
C21 C20 C19 120.5(6) . .
C21 C20 H20 119.7 . .
N6 C34 C33 122.4(6) . .
N6 C34 H34 118.8 . .
C33 C34 H34 118.8 . .
C26 C27 H27 120.1 . .
C26 C27 C28 119.8(6) . .
C28 C27 H27 120.1 . .
C29 C28 H28 120.5 . .
C27 C28 C29 119.1(5) . .
C27 C28 H28 120.5 . .
C7 C8 C9 119.0(5) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.030(4) .
Zn1 O10 2.066(4) 2_667
Zn1 O1 2.048(4) .
Zn1 N1 2.113(4) .
Zn1 N2 2.165(4) .
Zn2 O5 1.981(4) .
Zn2 O8 1.959(4) .
Zn2 O7 2.430(4) .
Zn2 N5 2.060(5) .
Zn2 N6 2.058(4) .
Zn2 C35 2.481(5) .
O2 C11 1.276(6) .
O5 C18 1.296(6) .
O10 Zn1 2.066(4) 2_667
O10 C42 1.262(6) .
O1 H1A 0.8720 .
O1 H1B 0.8716 .
O8 C35 1.276(6) .
O9 C42 1.277(6) .
O3 C11 1.265(6) .
O7 C35 1.248(6) .
O6 C18 1.238(6) .
O4 H4 0.8300 .
O4 C22 1.372(6) .
N1 C6 1.356(6) .
N1 C10 1.346(6) .
O11 H11 0.8300 .
O11 C46 1.371(6) .
N5 C29 1.356(6) .
N5 C25 1.335(7) .
N2 C5 1.368(6) .
N2 C1 1.349(6) .
N3 N4 1.273(6) .
N3 C14 1.440(6) .
N8 N7 1.263(6) .
N8 C43 1.427(6) .
N7 C40 1.435(6) .
N4 C19 1.442(6) .
N6 C30 1.359(7) .
N6 C34 1.338(7) .
C18 C16 1.511(7) .
C5 C6 1.494(7) .
C5 C4 1.378(7) .
C14 C15 1.392(7) .
C14 C13 1.391(7) .
C30 C29 1.478(7) .
C30 C31 1.408(7) .
C12 C17 1.404(7) .
C12 C13 1.395(7) .
C12 C11 1.512(7) .
C16 C17 1.383(7) .
C16 C15 1.395(7) .
C19 C24 1.376(7) .
C19 C20 1.400(7) .
C6 C7 1.386(7) .
C36 C35 1.512(7) .
C36 C37 1.404(7) .
C36 C41 1.380(7) .
C17 H17 0.9400 .
C29 C28 1.405(8) .
C42 C38 1.512(7) .
C15 H15 0.9400 .
C39 H39 0.9400 .
C39 C38 1.391(7) .
C39 C40 1.394(7) .
C13 H13 0.9400 .
C43 C48 1.402(7) .
C43 C44 1.390(7) .
C38 C37 1.390(7) .
C40 C41 1.409(7) .
C37 H37 0.9400 .
C41 H41 0.9400 .
C22 C23 1.394(8) .
C22 C21 1.372(8) .
C48 H48 0.9400 .
C48 C47 1.382(7) .
C46 C45 1.391(8) .
C46 C47 1.380(8) .
C45 H45 0.9400 .
C45 C44 1.386(7) .
C44 H44 0.9400 .
C2 H2 0.9400 .
C2 C3 1.383(8) .
C2 C1 1.388(7) .
C24 H24 0.9400 .
C24 C23 1.388(7) .
C23 H23 0.9400 .
C7 H7 0.9400 .
C7 C8 1.381(8) .
C3 H3 0.9400 .
C3 C4 1.391(8) .
C47 H47 0.9400 .
C9 H9 0.9400 .
C9 C10 1.378(7) .
C9 C8 1.385(8) .
C10 H10 0.9400 .
C32 H32 0.9400 .
C32 C31 1.374(8) .
C32 C33 1.393(8) .
C1 H1 0.9400 .
C31 H31 0.9400 .
C4 H4A 0.9400 .
C21 H21 0.9400 .
C21 C20 1.383(8) .
C25 H25 0.9400 .
C25 C26 1.387(8) .
C26 H26 0.9400 .
C26 C27 1.381(8) .
C33 H33 0.9400 .
C33 C34 1.389(8) .
C20 H20 0.9400 .
C34 H34 0.9400 .
C27 H27 0.9400 .
C27 C28 1.387(8) .
C28 H28 0.9400 .
C8 H8 0.9400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B O9 0.87 1.90 2.686(5) 149.2 1_665
O4 H4 O9 0.83 1.99 2.814(6) 170.8 1_655
O11 H11 O5 0.83 1.87 2.669(6) 161.0 2_656
C10 H10 O10 0.94 2.57 3.111(7) 117.2 2_667
C1 H1 O3 0.94 2.48 3.155(7) 128.4 .
C31 H31 O6 0.94 2.52 3.447(7) 168.1 2_566
C26 H26 O3 0.94 2.44 3.382(7) 179.6 2_666
C28 H28 O6 0.94 2.38 3.278(7) 160.7 2_566
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
Zn1 O2 C11 O3 -11.1(6) .
Zn1 O2 C11 C12 169.8(4) .
Zn1 O10 C42 O9 -8.7(7) 2_667
Zn1 O10 C42 C38 169.5(3) 2_667
Zn1 N1 C6 C5 2.4(6) .
Zn1 N1 C6 C7 -177.8(4) .
Zn1 N1 C10 C9 177.4(4) .
Zn1 N2 C5 C6 -7.7(5) .
Zn1 N2 C5 C4 170.1(4) .
Zn1 N2 C1 C2 -169.5(4) .
Zn2 O5 C18 O6 -2.8(7) .
Zn2 O5 C18 C16 -178.3(3) .
Zn2 O8 C35 O7 -19.2(5) .
Zn2 O8 C35 C36 157.1(4) .
Zn2 O7 C35 O8 15.6(4) .
Zn2 O7 C35 C36 -160.6(5) .
Zn2 N5 C29 C30 -4.4(6) .
Zn2 N5 C29 C28 174.9(4) .
Zn2 N5 C25 C26 -172.8(4) .
Zn2 N6 C30 C29 9.3(6) .
Zn2 N6 C30 C31 -170.0(4) .
Zn2 N6 C34 C33 171.2(4) .
O5 C18 C16 C17 150.2(5) .
O5 C18 C16 C15 -26.3(7) .
O10 C42 C38 C39 -8.8(7) .
O10 C42 C38 C37 172.1(5) .
O9 C42 C38 C39 169.5(5) .
O9 C42 C38 C37 -9.5(7) .
O6 C18 C16 C17 -25.6(8) .
O6 C18 C16 C15 158.0(5) .
O4 C22 C23 C24 -179.7(5) .
O4 C22 C21 C20 178.9(6) .
N1 C6 C7 C8 0.2(8) .
O11 C46 C45 C44 177.1(5) .
O11 C46 C47 C48 -176.8(5) .
N5 C29 C28 C27 -0.5(8) .
N5 C25 C26 C27 -2.6(9) .
N2 C5 C6 N1 3.7(7) .
N2 C5 C6 C7 -176.2(5) .
N2 C5 C4 C3 0.6(8) .
N3 N4 C19 C24 -12.0(8) .
N3 N4 C19 C20 169.0(5) .
N3 C14 C15 C16 176.6(5) .
N3 C14 C13 C12 -176.9(5) .
N8 N7 C40 C39 -167.2(4) .
N8 N7 C40 C41 14.4(7) .
N8 C43 C48 C47 176.0(5) .
N8 C43 C44 C45 -175.7(5) .
N7 N8 C43 C48 -3.5(7) .
N7 N8 C43 C44 177.0(5) .
N7 C40 C41 C36 178.8(5) .
N4 N3 C14 C15 170.4(5) .
N4 N3 C14 C13 -9.7(8) .
N4 C19 C24 C23 177.6(5) .
N4 C19 C20 C21 -178.4(6) .
N6 C30 C29 N5 -3.3(7) .
N6 C30 C29 C28 177.4(5) .
N6 C30 C31 C32 -1.7(8) .
C18 C16 C17 C12 -171.7(5) .
C18 C16 C15 C14 175.8(5) .
C5 N2 C1 C2 0.1(8) .
C5 C6 C7 C8 -180.0(5) .
C14 N3 N4 C19 179.1(4) .
C30 N6 C34 C33 1.7(8) .
C30 C29 C28 C27 178.8(5) .
C19 C24 C23 C22 1.9(9) .
C6 N1 C10 C9 -0.1(8) .
C6 C5 C4 C3 178.2(5) .
C6 C7 C8 C9 0.0(9) .
C17 C12 C13 C14 1.0(8) .
C17 C12 C11 O2 23.2(7) .
C17 C12 C11 O3 -155.9(5) .
C17 C16 C15 C14 -0.7(8) .
C35 C36 C37 C38 -176.8(4) .
C35 C36 C41 C40 176.7(5) .
C29 N5 C25 C26 2.3(8) .
C29 C30 C31 C32 179.1(5) .
C42 C38 C37 C36 178.6(4) .
C15 C14 C13 C12 3.0(8) .
C15 C16 C17 C12 4.9(8) .
C39 C38 C37 C36 -0.4(7) .
C39 C40 C41 C36 0.5(7) .
C13 C14 C15 C16 -3.3(8) .
C13 C12 C17 C16 -5.1(8) .
C13 C12 C11 O2 -157.3(5) .
C13 C12 C11 O3 23.5(7) .
C43 N8 N7 C40 -178.4(4) .
C43 C48 C47 C46 0.2(8) .
C38 C39 C40 N7 -179.3(4) .
C38 C39 C40 C41 -0.8(8) .
C40 C39 C38 C42 -178.2(5) .
C40 C39 C38 C37 0.8(7) .
C37 C36 C35 Zn2 47.1(12) .
C37 C36 C35 O8 -7.1(7) .
C37 C36 C35 O7 169.2(5) .
C37 C36 C41 C40 -0.1(7) .
C41 C36 C35 Zn2 -129.7(9) .
C41 C36 C35 O8 176.0(5) .
C41 C36 C35 O7 -7.7(7) .
C41 C36 C37 C38 0.1(8) .
C22 C21 C20 C19 -0.2(10) .
C48 C43 C44 C45 4.7(8) .
C46 C45 C44 C43 -0.6(8) .
C45 C46 C47 C48 4.0(8) .
C44 C43 C48 C47 -4.5(8) .
C2 C3 C4 C5 0.2(8) .
C24 C19 C20 C21 2.5(9) .
C23 C22 C21 C20 -1.2(10) .
C11 C12 C17 C16 174.4(5) .
C11 C12 C13 C14 -178.4(5) .
C3 C2 C1 N2 0.7(8) .
C47 C46 C45 C44 -3.8(8) .
C10 N1 C6 C5 -180.0(4) .
C10 N1 C6 C7 -0.1(7) .
C10 C9 C8 C7 -0.2(9) .
C32 C33 C34 N6 -3.2(9) .
C1 N2 C5 C6 -178.5(4) .
C1 N2 C5 C4 -0.7(7) .
C1 C2 C3 C4 -0.8(8) .
C31 C30 C29 N5 175.9(5) .
C31 C30 C29 C28 -3.4(8) .
C31 C32 C33 C34 2.2(9) .
C4 C5 C6 N1 -174.0(5) .
C4 C5 C6 C7 6.1(8) .
C21 C22 C23 C24 0.4(9) .
C25 N5 C29 C30 179.9(5) .
C25 N5 C29 C28 -0.8(8) .
C25 C26 C27 C28 1.3(9) .
C26 C27 C28 C29 0.2(9) .
C33 C32 C31 C30 0.1(9) .
C20 C19 C24 C23 -3.3(9) .
C34 N6 C30 C29 -179.9(5) .
C34 N6 C30 C31 0.8(8) .
C8 C9 C10 N1 0.3(9) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345212
