#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:05:17 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241763.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_7241763
loop_
_publ_author_name
'Tómasson, Daníel Arnar'
'Ghosh, Dipankar'
'Kurup, M. R. Prathapachandra'
'Mulvee, Matthew T.'
'Damodaran, Krishna K.'
_publ_section_title
;
 Evaluating the role of a urea-like motif in enhancing the thermal and
 mechanical strength of supramolecular gels
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              617
_journal_page_last               628
_journal_paper_doi               10.1039/D0CE01194K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C36 H30 N10 O2 Zn, 2(N O3)'
_chemical_formula_sum            'C36 H30 N12 O8 Zn'
_chemical_formula_weight         824.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-29 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.177(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4129(8)
_cell_length_b                   18.8966(12)
_cell_length_c                   15.1602(9)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      2.94
_cell_volume                     3532.4(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.78
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            105076
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.903
_diffrn_reflns_theta_min         2.939
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0582 before and 0.0491 after correction. The Ratio of minimum to maximum transmission is 0.9419. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0338
_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)+(0.0372P)²+1.6351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7355
_reflns_number_total             9280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01194k2.cif
_cod_data_source_block           Complex_5
_cod_depositor_comments
'Adding full bibliography for 7241758--7241763.cif.'
_cod_database_code               7241763
_shelx_shelxl_version_number     2017/1
_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   0.900
_shelx_estimated_absorpt_t_min   0.861
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C12(H12), C11(H11), C10(H10),
 N15(H15), N17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C28(H28), C29(H29), C33(H33), C34(H34), C35(H35), C36(H36),
 N39(H39), N41(H41), C45(H45), C44(H44), C43(H43), C46(H46), C47(H47)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Zn1 Zn 0.25106(2) 0.54618(2) 0.72899(2) 0.01262(5) Uani 1 1 d . . . . .
N1 N 0.25410(10) 0.65613(7) 0.75440(9) 0.0147(2) Uani 1 1 d . . . . .
C2 C 0.16740(13) 0.69822(9) 0.71581(12) 0.0191(3) Uani 1 1 d . . . . .
H2 H 0.104921 0.680264 0.665005 0.023 Uiso 1 1 calc R . . . .
C3 C 0.16505(14) 0.76707(9) 0.74700(13) 0.0256(4) Uani 1 1 d . . . . .
H3 H 0.103845 0.796604 0.716007 0.031 Uiso 1 1 calc R . . . .
C4 C 0.25410(14) 0.79153(9) 0.82435(13) 0.0252(4) Uani 1 1 d . . . . .
H4 H 0.254397 0.838133 0.847944 0.030 Uiso 1 1 calc R . . . .
C6 C 0.34244(12) 0.68071(8) 0.82885(10) 0.0143(3) Uani 1 1 d . . . . .
C5 C 0.34301(13) 0.74754(9) 0.86726(12) 0.0200(3) Uani 1 1 d . . . . .
H5 H 0.403425 0.762911 0.922130 0.024 Uiso 1 1 calc R . . . .
C7 C 0.43473(12) 0.63034(8) 0.86801(10) 0.0142(3) Uani 1 1 d . . . . .
C8 C 0.54793(12) 0.65349(8) 0.92541(10) 0.0159(3) Uani 1 1 d . . . . .
C9 C 0.58604(13) 0.72040(9) 0.91525(12) 0.0201(3) Uani 1 1 d . . . . .
H9 H 0.538907 0.754348 0.873030 0.024 Uiso 1 1 calc R . . . .
C12 C 0.71791(13) 0.61937(10) 1.03144(12) 0.0226(3) Uani 1 1 d . . . . .
H12 H 0.764624 0.583974 1.070872 0.027 Uiso 1 1 calc R . . . .
C11 C 0.76117(14) 0.68543(10) 1.02737(12) 0.0260(4) Uani 1 1 d . . . . .
H11 H 0.835384 0.695342 1.064658 0.031 Uiso 1 1 calc R . . . .
C10 C 0.69455(14) 0.73633(10) 0.96829(12) 0.0250(4) Uani 1 1 d . . . . .
H10 H 0.722389 0.781804 0.963796 0.030 Uiso 1 1 calc R . . . .
N13 N 0.61340(11) 0.60332(7) 0.98235(9) 0.0181(3) Uani 1 1 d . . . . .
C16 C 0.42521(12) 0.44539(8) 0.83339(10) 0.0143(3) Uani 1 1 d . . . . .
N15 N 0.47291(10) 0.50975(7) 0.87077(9) 0.0155(3) Uani 1 1 d . . . . .
H15 H 0.541760 0.513817 0.909153 0.019 Uiso 1 1 calc R . . . .
N14 N 0.40511(10) 0.56541(7) 0.84342(9) 0.0136(2) Uani 1 1 d . . . . .
N17 N 0.49284(10) 0.39008(7) 0.86360(9) 0.0148(2) Uani 1 1 d . . . . .
H17 H 0.559816 0.399580 0.903096 0.018 Uiso 1 1 calc R . . . .
C18 C 0.46825(12) 0.31815(8) 0.83888(10) 0.0150(3) Uani 1 1 d . . . . .
C19 C 0.55592(13) 0.27364(9) 0.85140(11) 0.0184(3) Uani 1 1 d . . . . .
H19 H 0.627311 0.292327 0.872768 0.022 Uiso 1 1 calc R . . . .
C20 C 0.53783(14) 0.20174(9) 0.83232(12) 0.0219(3) Uani 1 1 d . . . . .
H20 H 0.597299 0.171241 0.841081 0.026 Uiso 1 1 calc R . . . .
C21 C 0.43350(15) 0.17407(9) 0.80052(12) 0.0233(3) Uani 1 1 d . . . . .
H21 H 0.421571 0.124953 0.787172 0.028 Uiso 1 1 calc R . . . .
C22 C 0.34687(14) 0.21869(9) 0.78842(12) 0.0206(3) Uani 1 1 d . . . . .
H22 H 0.275510 0.199907 0.766703 0.025 Uiso 1 1 calc R . . . .
C23 C 0.36366(13) 0.29075(9) 0.80782(11) 0.0175(3) Uani 1 1 d . . . . .
H23 H 0.304161 0.320992 0.799914 0.021 Uiso 1 1 calc R . . . .
N25 N 0.12014(10) 0.52756(7) 0.77246(9) 0.0141(2) Uani 1 1 d . . . . .
O24 O 0.32908(9) 0.44276(6) 0.77585(8) 0.0166(2) Uani 1 1 d . . . . .
C26 C 0.10329(13) 0.55941(9) 0.84422(11) 0.0177(3) Uani 1 1 d . . . . .
H26 H 0.147932 0.598360 0.875628 0.021 Uiso 1 1 calc R . . . .
C27 C 0.02288(14) 0.53765(10) 0.87456(12) 0.0244(4) Uani 1 1 d . . . . .
H27 H 0.012762 0.561326 0.925699 0.029 Uiso 1 1 calc R . . . .
C28 C -0.04202(14) 0.48097(11) 0.82895(12) 0.0269(4) Uani 1 1 d . . . . .
H28 H -0.096108 0.464162 0.849519 0.032 Uiso 1 1 calc R . . . .
C29 C -0.02708(13) 0.44893(10) 0.75263(12) 0.0219(3) Uani 1 1 d . . . . .
H29 H -0.071775 0.410515 0.719394 0.026 Uiso 1 1 calc R . . . .
C30 C 0.05391(12) 0.47377(8) 0.72564(10) 0.0142(3) Uani 1 1 d . . . . .
C31 C 0.07282(12) 0.44372(8) 0.64301(10) 0.0130(3) Uani 1 1 d . . . . .
C32 C 0.02007(12) 0.37599(8) 0.59806(10) 0.0147(3) Uani 1 1 d . . . . .
C33 C 0.08164(15) 0.31505(9) 0.61380(12) 0.0237(3) Uani 1 1 d . . . . .
H33 H 0.158004 0.316613 0.648458 0.028 Uiso 1 1 calc R . . . .
C34 C 0.02958(17) 0.25154(10) 0.57793(13) 0.0301(4) Uani 1 1 d . . . . .
H34 H 0.069469 0.208607 0.588647 0.036 Uiso 1 1 calc R . . . .
C35 C -0.08118(16) 0.25188(10) 0.52640(12) 0.0286(4) Uani 1 1 d . . . . .
H35 H -0.119271 0.209284 0.500951 0.034 Uiso 1 1 calc R . . . .
C36 C -0.13526(15) 0.31585(10) 0.51277(13) 0.0264(4) Uani 1 1 d . . . . .
H36 H -0.211290 0.315909 0.476137 0.032 Uiso 1 1 calc R . . . .
N37 N -0.08746(11) 0.37767(8) 0.54784(10) 0.0206(3) Uani 1 1 d . . . . .
N38 N 0.14230(10) 0.47884(7) 0.62180(9) 0.0135(2) Uani 1 1 d . . . . .
N39 N 0.17290(10) 0.46172(7) 0.54980(9) 0.0147(2) Uani 1 1 d . . . . .
H39 H 0.145795 0.425735 0.510831 0.018 Uiso 1 1 calc R . . . .
C40 C 0.25161(12) 0.50673(8) 0.54351(10) 0.0134(3) Uani 1 1 d . . . . .
C42 C 0.34596(12) 0.53054(8) 0.43500(10) 0.0139(3) Uani 1 1 d . . . . .
N41 N 0.26987(10) 0.49634(7) 0.46339(9) 0.0147(2) Uani 1 1 d . . . . .
H41 H 0.229155 0.464093 0.423582 0.018 Uiso 1 1 calc R . . . .
C45 C 0.49570(13) 0.58901(9) 0.37004(12) 0.0204(3) Uani 1 1 d . . . . .
H45 H 0.547010 0.608745 0.348153 0.024 Uiso 1 1 calc R . . . .
C44 C 0.41357(14) 0.54533(9) 0.31066(11) 0.0208(3) Uani 1 1 d . . . . .
H44 H 0.408717 0.535258 0.247706 0.025 Uiso 1 1 calc R . . . .
C43 C 0.33854(13) 0.51621(9) 0.34209(11) 0.0180(3) Uani 1 1 d . . . . .
H43 H 0.282287 0.486635 0.300715 0.022 Uiso 1 1 calc R . . . .
C46 C 0.50197(13) 0.60356(8) 0.46212(12) 0.0180(3) Uani 1 1 d . . . . .
H46 H 0.557686 0.633687 0.503050 0.022 Uiso 1 1 calc R . . . .
N50 N 0.10720(11) 0.34594(8) 0.34655(10) 0.0211(3) Uani 1 1 d . . . . .
O49 O 0.07713(13) 0.35734(9) 0.41342(10) 0.0483(5) Uani 1 1 d . . . . .
O48 O 0.29855(8) 0.54987(6) 0.60842(7) 0.0145(2) Uani 1 1 d . . . . .
C47 C 0.42751(12) 0.57446(8) 0.49483(11) 0.0154(3) Uani 1 1 d . . . . .
H47 H 0.432457 0.584595 0.557799 0.018 Uiso 1 1 calc R . . . .
O51 O 0.07559(11) 0.29279(7) 0.29586(10) 0.0335(3) Uani 1 1 d . . . . .
O52 O 0.16906(13) 0.38884(8) 0.33210(11) 0.0425(4) Uani 1 1 d . . . . .
N54 N 0.75140(11) 0.44895(9) 0.93497(10) 0.0236(3) Uani 1 1 d . . . . .
O55 O 0.68796(10) 0.44560(8) 0.97943(9) 0.0296(3) Uani 1 1 d . . . . .
O56 O 0.79176(12) 0.39429(7) 0.91840(10) 0.0347(3) Uani 1 1 d . . . . .
O53 O 0.77236(14) 0.50745(8) 0.91005(11) 0.0419(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N14 75.05(5) . . ?
N1 Zn1 N25 93.73(5) . . ?
N1 Zn1 O24 147.51(4) . . ?
N1 Zn1 N38 133.37(5) . . ?
N1 Zn1 O48 97.57(4) . . ?
N14 Zn1 O24 72.80(4) . . ?
N14 Zn1 O48 99.67(4) . . ?
N25 Zn1 N14 115.25(5) . . ?
N25 Zn1 O24 95.66(5) . . ?
N25 Zn1 O48 145.00(4) . . ?
N38 Zn1 N14 150.84(5) . . ?
N38 Zn1 N25 74.75(5) . . ?
N38 Zn1 O24 79.12(4) . . ?
N38 Zn1 O48 73.43(4) . . ?
O48 Zn1 O24 92.33(4) . . ?
C2 N1 Zn1 123.65(11) . . ?
C2 N1 C6 118.96(13) . . ?
C6 N1 Zn1 115.90(10) . . ?
N1 C2 H2 118.7 . . ?
N1 C2 C3 122.69(15) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.29(16) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.56(15) . . ?
C5 C4 H4 120.2 . . ?
N1 C6 C5 121.25(14) . . ?
N1 C6 C7 115.47(13) . . ?
C5 C6 C7 123.23(14) . . ?
C4 C5 C6 119.08(15) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C6 C7 C8 122.87(13) . . ?
N14 C7 C6 112.19(13) . . ?
N14 C7 C8 124.91(14) . . ?
C9 C8 C7 122.41(14) . . ?
N13 C8 C7 115.17(14) . . ?
N13 C8 C9 122.22(14) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.56(16) . . ?
C10 C9 H9 120.7 . . ?
C11 C12 H12 118.5 . . ?
N13 C12 H12 118.5 . . ?
N13 C12 C11 122.96(16) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 C12 118.78(15) . . ?
C10 C11 H11 120.6 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.24(16) . . ?
C11 C10 H10 120.4 . . ?
C12 N13 C8 118.20(15) . . ?
N17 C16 N15 113.75(13) . . ?
O24 C16 N15 120.44(14) . . ?
O24 C16 N17 125.79(14) . . ?
C16 N15 H15 122.8 . . ?
N14 N15 C16 114.37(12) . . ?
N14 N15 H15 122.8 . . ?
C7 N14 Zn1 118.78(10) . . ?
C7 N14 N15 123.87(13) . . ?
N15 N14 Zn1 115.89(9) . . ?
C16 N17 H17 116.5 . . ?
C16 N17 C18 127.08(13) . . ?
C18 N17 H17 116.5 . . ?
C19 C18 N17 116.54(14) . . ?
C23 C18 N17 123.10(14) . . ?
C23 C18 C19 120.29(15) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.45(15) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.59(15) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.56(16) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.58(16) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.52(15) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C26 N25 Zn1 126.86(11) . . ?
C26 N25 C30 118.58(14) . . ?
C30 N25 Zn1 114.35(10) . . ?
C16 O24 Zn1 114.98(10) . . ?
N25 C26 H26 118.8 . . ?
N25 C26 C27 122.48(15) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.79(15) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.06(16) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.05(16) . . ?
C30 C29 H29 120.5 . . ?
N25 C30 C29 121.96(14) . . ?
N25 C30 C31 115.78(13) . . ?
C29 C30 C31 122.26(14) . . ?
C30 C31 C32 120.38(13) . . ?
N38 C31 C30 113.29(13) . . ?
N38 C31 C32 126.15(13) . . ?
C33 C32 C31 119.50(14) . . ?
N37 C32 C31 116.76(14) . . ?
N37 C32 C33 123.65(15) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.61(16) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.79(17) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118.24(16) . . ?
C36 C35 H35 120.9 . . ?
C35 C36 H36 117.9 . . ?
N37 C36 C35 124.24(17) . . ?
N37 C36 H36 117.9 . . ?
C36 N37 C32 116.45(15) . . ?
C31 N38 Zn1 117.72(10) . . ?
C31 N38 N39 124.13(13) . . ?
N39 N38 Zn1 115.24(9) . . ?
N38 N39 H39 123.5 . . ?
N38 N39 C40 113.00(12) . . ?
C40 N39 H39 123.5 . . ?
N41 C40 N39 112.73(13) . . ?
O48 C40 N39 120.68(13) . . ?
O48 C40 N41 126.58(14) . . ?
C43 C42 N41 116.43(14) . . ?
C47 C42 N41 123.58(13) . . ?
C47 C42 C43 119.95(14) . . ?
C40 N41 C42 128.29(13) . . ?
C40 N41 H41 115.9 . . ?
C42 N41 H41 115.9 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.16(15) . . ?
C46 C45 H45 120.4 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.79(15) . . ?
C43 C44 H44 119.6 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.72(15) . . ?
C44 C43 H43 120.1 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.71(15) . . ?
C47 C46 H46 119.6 . . ?
O51 N50 O49 120.30(15) . . ?
O51 N50 O52 120.80(15) . . ?
O52 N50 O49 118.90(14) . . ?
C40 O48 Zn1 115.02(9) . . ?
C42 C47 C46 119.67(14) . . ?
C42 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
O56 N54 O55 120.07(16) . . ?
O53 N54 O55 118.96(16) . . ?
O53 N54 O56 120.96(15) . . ?
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
Zn1 N1 2.1105(13) . ?
Zn1 N14 2.1423(13) . ?
Zn1 N25 2.1336(13) . ?
Zn1 O24 2.1986(11) . ?
Zn1 N38 2.1265(13) . ?
Zn1 O48 2.1606(10) . ?
N1 C2 1.339(2) . ?
N1 C6 1.3569(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C6 C5 1.389(2) . ?
C6 C7 1.487(2) . ?
C5 H5 0.9500 . ?
C7 C8 1.488(2) . ?
C7 N14 1.2983(19) . ?
C8 C9 1.395(2) . ?
C8 N13 1.348(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(2) . ?
C12 N13 1.338(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C16 N15 1.3871(19) . ?
C16 N17 1.3408(19) . ?
C16 O24 1.2412(18) . ?
N15 H15 0.8800 . ?
N15 N14 1.3448(17) . ?
N17 H17 0.8800 . ?
N17 C18 1.4140(19) . ?
C18 C19 1.397(2) . ?
C18 C23 1.392(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(2) . ?
C23 H23 0.9500 . ?
N25 C26 1.3381(19) . ?
N25 C30 1.3526(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(2) . ?
C30 C31 1.485(2) . ?
C31 C32 1.491(2) . ?
C31 N38 1.2837(18) . ?
C32 C33 1.382(2) . ?
C32 N37 1.3403(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(3) . ?
C36 H36 0.9500 . ?
C36 N37 1.338(2) . ?
N38 N39 1.3481(16) . ?
N39 H39 0.8800 . ?
N39 C40 1.3878(18) . ?
C40 N41 1.3446(18) . ?
C40 O48 1.2417(17) . ?
C42 N41 1.4108(19) . ?
C42 C43 1.399(2) . ?
C42 C47 1.388(2) . ?
N41 H41 0.8800 . ?
C45 H45 0.9500 . ?
C45 C44 1.387(2) . ?
C45 C46 1.393(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.386(2) . ?
C43 H43 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.391(2) . ?
N50 O49 1.2485(19) . ?
N50 O51 1.2339(18) . ?
N50 O52 1.2397(19) . ?
C47 H47 0.9500 . ?
N54 O55 1.2783(18) . ?
N54 O56 1.2368(19) . ?
N54 O53 1.236(2) . ?
