#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:00:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179608 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/72/4507220.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_4507220
loop_
_publ_author_name
'Bisht, Kamal Kumar'
'Suresh, Eringathodi'
_publ_section_title
;
 Co(II)/Zn(II) Coordination Polymers with Angular Dicarboxylate and
 Flexible N-Donor Struts: Structural and Photoluminescence Studies
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              664
_journal_paper_doi               10.1021/cg301329c
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C40 H31 Br3 N4 O14 Zn2'
_chemical_formula_weight         1162.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.546(11)
_cell_angle_beta                 94.864(11)
_cell_angle_gamma                105.435(11)
_cell_formula_units_Z            2
_cell_length_a                   10.172(6)
_cell_length_b                   14.001(8)
_cell_length_c                   17.235(10)
_cell_measurement_reflns_used    1418
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      18.88
_cell_measurement_theta_min      2.43
_cell_volume                     2303(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_sigmaI/netI    0.1623
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    3.711
_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_correction_T_min  0.5881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0735P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2016
_reflns_number_gt                4253
_reflns_number_total             7999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301329c_si_002.cif
_cod_data_source_block           ZnBrIpBPMP3_Colmpx2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507220
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.81180(12) 0.35396(9) 1.26374(7) 0.0299(3) Uani 1 1 d .
Zn2 Zn 0.66983(11) 0.10532(9) 0.39636(6) 0.0282(3) Uani 1 1 d .
Br1 Br 1.36024(13) 0.36461(12) 1.57970(7) 0.0582(4) Uani 1 1 d .
Br3 Br 1.13523(13) 0.11204(12) 0.09011(7) 0.0618(5) Uani 1 1 d .
Br2 Br 0.71911(15) 0.83620(12) 1.08100(8) 0.0675(5) Uani 1 1 d .
O1 O 0.9718(6) 0.3511(5) 1.3389(4) 0.0319(17) Uani 1 1 d .
O2 O 1.0694(7) 0.3594(6) 1.2301(4) 0.042(2) Uani 1 1 d .
O3 O 1.5547(8) 0.3668(8) 1.2329(5) 0.077(3) Uani 1 1 d .
O4 O 1.6699(7) 0.3401(6) 1.3359(4) 0.045(2) Uani 1 1 d .
O5 O 0.8639(8) 0.4866(6) 1.2377(5) 0.056(2) Uani 1 1 d .
O6 O 0.7897(11) 0.4679(7) 1.1063(6) 0.077(3) Uani 1 1 d .
O7 O 1.0139(10) 0.8094(8) 1.4139(5) 0.073(3) Uani 1 1 d .
H7 H 1.0265 0.8349 1.4616 0.109 Uiso 1 1 calc R
O8 O 0.8785(8) 0.9096(6) 1.4086(5) 0.054(2) Uani 1 1 d .
O9 O 0.6597(6) -0.0270(5) 0.4307(4) 0.0381(19) Uani 1 1 d .
O10 O 0.8030(6) 0.0992(5) 0.3211(4) 0.0384(19) Uani 1 1 d .
O11 O 0.9436(7) 0.1399(6) 0.4359(4) 0.0415(19) Uani 1 1 d .
O12 O 1.4020(7) 0.0649(6) 0.4303(4) 0.048(2) Uani 1 1 d .
O13 O 1.5021(6) 0.0885(5) 0.3243(4) 0.0307(17) Uani 1 1 d .
O14 O 0.8303(11) 0.4667(7) 0.8308(5) 0.084(3) Uani 1 1 d .
N1 N 0.7555(8) 0.2346(6) 1.1701(4) 0.0254(19) Uani 1 1 d .
N2 N 0.7611(8) 0.1750(7) 0.8939(4) 0.031(2) Uani 1 1 d .
N3 N 0.6843(7) 0.2673(6) 0.7669(4) 0.026(2) Uani 1 1 d .
H3C H 0.7518 0.3274 0.7817 0.031 Uiso 1 1 calc R
N4 N 0.7108(7) 0.2204(6) 0.4938(4) 0.0221(18) Uani 1 1 d .
C1 C 1.0756(10) 0.3548(7) 1.3008(6) 0.028(2) Uani 1 1 d .
C2 C 1.2074(10) 0.3551(7) 1.3471(6) 0.027(2) Uani 1 1 d .
C3 C 1.3209(9) 0.3556(7) 1.3086(6) 0.027(2) Uani 1 1 d .
H3 H 1.3143 0.3567 1.2547 0.032 Uiso 1 1 calc R
C4 C 1.4458(10) 0.3544(8) 1.3487(6) 0.033(3) Uani 1 1 d .
C5 C 1.4569(10) 0.3563(8) 1.4288(6) 0.034(3) Uani 1 1 d .
H5 H 1.5395 0.3564 1.4566 0.041 Uiso 1 1 calc R
C6 C 1.3474(10) 0.3579(8) 1.4668(6) 0.032(3) Uani 1 1 d .
C7 C 1.2190(11) 0.3548(7) 1.4293(6) 0.034(3) Uani 1 1 d .
H7A H 1.1442 0.3527 1.4572 0.041 Uiso 1 1 calc R
C8 C 1.5642(11) 0.3543(9) 1.3030(7) 0.042(3) Uani 1 1 d .
C9 C 0.8229(12) 0.5151(10) 1.1759(9) 0.049(3) Uani 1 1 d .
C10 C 0.8268(10) 0.6285(8) 1.1975(6) 0.032(3) Uani 1 1 d .
C11 C 0.8741(10) 0.6851(8) 1.2735(6) 0.032(3) Uani 1 1 d .
H11 H 0.9089 0.6558 1.3118 0.039 Uiso 1 1 calc R
C12 C 0.8712(10) 0.7828(8) 1.2938(6) 0.031(3) Uani 1 1 d .
C13 C 0.8153(12) 0.8263(11) 1.2351(7) 0.054(4) Uani 1 1 d .
H13 H 0.8058 0.8913 1.2483 0.064 Uiso 1 1 calc R
C14 C 0.7770(10) 0.7712(9) 1.1608(6) 0.037(3) Uani 1 1 d .
C15 C 0.7785(10) 0.6721(8) 1.1402(6) 0.034(3) Uani 1 1 d .
H15 H 0.7472 0.6350 1.0883 0.041 Uiso 1 1 calc R
C16 C 0.9192(12) 0.8394(9) 1.3779(7) 0.045(3) Uani 1 1 d .
C17 C 0.6560(11) 0.1492(9) 1.1688(6) 0.036(3) Uani 1 1 d .
H17 H 0.6112 0.1442 1.2134 0.043 Uiso 1 1 calc R
C18 C 0.6178(11) 0.0697(9) 1.1053(7) 0.041(3) Uani 1 1 d .
H18 H 0.5487 0.0116 1.1070 0.049 Uiso 1 1 calc R
C19 C 0.6804(11) 0.0753(8) 1.0396(6) 0.039(3) Uani 1 1 d .
H19 H 0.6563 0.0204 0.9964 0.047 Uiso 1 1 calc R
C20 C 0.7829(10) 0.1651(8) 1.0369(6) 0.031(3) Uani 1 1 d .
C21 C 0.8149(10) 0.2385(7) 1.1032(5) 0.024(2) Uani 1 1 d .
H21 H 0.8842 0.2972 1.1032 0.029 Uiso 1 1 calc R
C22 C 0.8580(10) 0.1767(10) 0.9652(6) 0.041(3) Uani 1 1 d .
H22A H 0.9309 0.2403 0.9777 0.050 Uiso 1 1 calc R
H22B H 0.8997 0.1220 0.9529 0.050 Uiso 1 1 calc R
C23 C 0.6948(10) 0.2571(8) 0.9081(6) 0.033(3) Uani 1 1 d .
H23A H 0.7652 0.3219 0.9237 0.040 Uiso 1 1 calc R
H23B H 0.6411 0.2491 0.9517 0.040 Uiso 1 1 calc R
C24 C 0.6027(10) 0.2566(8) 0.8354(6) 0.033(3) Uani 1 1 d .
H24A H 0.5623 0.3123 0.8463 0.040 Uiso 1 1 calc R
H24B H 0.5285 0.1937 0.8215 0.040 Uiso 1 1 calc R
C25 C 0.7527(10) 0.1864(8) 0.7537(5) 0.029(3) Uani 1 1 d .
H25A H 0.8096 0.1958 0.7118 0.034 Uiso 1 1 calc R
H25B H 0.6837 0.1210 0.7368 0.034 Uiso 1 1 calc R
C26 C 0.8398(10) 0.1878(8) 0.8281(5) 0.031(3) Uani 1 1 d .
H26A H 0.8834 0.1338 0.8179 0.037 Uiso 1 1 calc R
H26B H 0.9120 0.2517 0.8430 0.037 Uiso 1 1 calc R
C27 C 0.5954(11) 0.2728(10) 0.6943(6) 0.046(3) Uani 1 1 d .
H27A H 0.5562 0.3287 0.7078 0.055 Uiso 1 1 calc R
H27B H 0.5200 0.2108 0.6784 0.055 Uiso 1 1 calc R
C28 C 0.6752(11) 0.2874(9) 0.6245(6) 0.035(3) Uani 1 1 d .
C29 C 0.7704(13) 0.3765(10) 0.6243(6) 0.051(3) Uani 1 1 d .
H29 H 0.7889 0.4300 0.6684 0.061 Uiso 1 1 calc R
C30 C 0.8376(12) 0.3882(9) 0.5618(6) 0.042(3) Uani 1 1 d .
H30 H 0.9044 0.4486 0.5627 0.050 Uiso 1 1 calc R
C31 C 0.8069(11) 0.3098(9) 0.4964(6) 0.036(3) Uani 1 1 d .
H31 H 0.8530 0.3181 0.4527 0.044 Uiso 1 1 calc R
C32 C 0.6475(10) 0.2132(8) 0.5583(5) 0.027(2) Uani 1 1 d .
H32 H 0.5800 0.1532 0.5574 0.033 Uiso 1 1 calc R
C33 C 0.9221(10) 0.1166(7) 0.3619(6) 0.026(2) Uani 1 1 d .
C34 C 1.0372(8) 0.1019(6) 0.3161(6) 0.020(2) Uani 1 1 d .
C35 C 1.1567(8) 0.0917(7) 0.3562(5) 0.019(2) Uani 1 1 d .
H35 H 1.1607 0.0879 0.4096 0.023 Uiso 1 1 calc R
C36 C 1.2682(9) 0.0874(7) 0.3173(5) 0.022(2) Uani 1 1 d .
C37 C 1.2592(9) 0.0910(8) 0.2387(5) 0.026(2) Uani 1 1 d .
H37 H 1.3330 0.0861 0.2114 0.031 Uiso 1 1 calc R
C38 C 1.1436(10) 0.1018(8) 0.1994(5) 0.029(2) Uani 1 1 d .
C39 C 1.0288(10) 0.1045(7) 0.2361(5) 0.025(2) Uani 1 1 d .
H39 H 0.9486 0.1081 0.2080 0.030 Uiso 1 1 calc R
C40 C 1.3992(10) 0.0785(7) 0.3622(6) 0.027(2) 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'
Br Br -0.2901 2.4595 '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
O5 Zn1 O4 112.9(3) . 1_455
O5 Zn1 O1 105.4(3) . .
O4 Zn1 O1 99.0(3) 1_455 .
O5 Zn1 N1 115.8(3) . .
O4 Zn1 N1 109.6(3) 1_455 .
O1 Zn1 N1 112.8(3) . .
O13 Zn2 O10 101.3(3) 1_455 .
O13 Zn2 O9 109.0(3) 1_455 .
O10 Zn2 O9 98.6(3) . .
O13 Zn2 N4 115.2(3) 1_455 .
O10 Zn2 N4 121.2(3) . .
O9 Zn2 N4 109.9(3) . .
C1 O1 Zn1 108.3(6) . .
C8 O4 Zn1 109.0(7) . 1_655
C9 O5 Zn1 129.5(8) . .
C16 O7 H7 109.5 . .
C33 O10 Zn2 107.7(6) . .
C40 O13 Zn2 110.2(6) . 1_655
C17 N1 C21 116.0(8) . .
C17 N1 Zn1 123.2(7) . .
C21 N1 Zn1 120.7(7) . .
C26 N2 C23 108.4(7) . .
C26 N2 C22 108.0(7) . .
C23 N2 C22 112.3(8) . .
C25 N3 C27 114.5(8) . .
C25 N3 C24 109.6(7) . .
C27 N3 C24 110.8(7) . .
C25 N3 H3C 107.2 . .
C27 N3 H3C 107.2 . .
C24 N3 H3C 107.2 . .
C32 N4 C31 116.4(9) . .
C32 N4 Zn2 123.0(7) . .
C31 N4 Zn2 120.6(7) . .
O2 C1 O1 122.4(9) . .
O2 C1 C2 120.9(9) . .
O1 C1 C2 116.7(9) . .
C3 C2 C7 118.8(9) . .
C3 C2 C1 119.3(9) . .
C7 C2 C1 121.9(9) . .
C2 C3 C4 121.6(9) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 119.2(9) . .
C5 C4 C8 122.2(9) . .
C3 C4 C8 118.6(9) . .
C6 C5 C4 119.3(9) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C5 C6 C7 124.0(9) . .
C5 C6 Br1 120.7(8) . .
C7 C6 Br1 115.4(7) . .
C6 C7 C2 117.0(9) . .
C6 C7 H7A 121.5 . .
C2 C7 H7A 121.5 . .
O3 C8 O4 121.8(10) . .
O3 C8 C4 119.6(10) . .
O4 C8 C4 118.6(10) . .
O6 C9 O5 129.6(12) . .
O6 C9 C10 119.9(11) . .
O5 C9 C10 110.4(12) . .
C11 C10 C15 119.5(10) . .
C11 C10 C9 121.0(10) . .
C15 C10 C9 119.4(10) . .
C12 C11 C10 121.3(9) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C13 118.9(10) . .
C11 C12 C16 119.1(9) . .
C13 C12 C16 121.9(11) . .
C14 C13 C12 118.2(12) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
C13 C14 C15 122.8(10) . .
C13 C14 Br2 117.3(9) . .
C15 C14 Br2 119.9(8) . .
C10 C15 C14 119.0(10) . .
C10 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
O8 C16 O7 123.4(11) . .
O8 C16 C12 123.3(10) . .
O7 C16 C12 113.2(9) . .
N1 C17 C18 122.8(10) . .
N1 C17 H17 118.6 . .
C18 C17 H17 118.6 . .
C19 C18 C17 119.8(11) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 C20 119.6(10) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C21 C20 C19 116.0(9) . .
C21 C20 C22 121.5(10) . .
C19 C20 C22 122.5(10) . .
C20 C21 N1 125.8(9) . .
C20 C21 H21 117.1 . .
N1 C21 H21 117.1 . .
N2 C22 C20 111.0(8) . .
N2 C22 H22A 109.4 . .
C20 C22 H22A 109.4 . .
N2 C22 H22B 109.4 . .
C20 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
N2 C23 C24 111.7(8) . .
N2 C23 H23A 109.3 . .
C24 C23 H23A 109.3 . .
N2 C23 H23B 109.3 . .
C24 C23 H23B 109.3 . .
H23A C23 H23B 107.9 . .
C23 C24 N3 109.8(8) . .
C23 C24 H24A 109.7 . .
N3 C24 H24A 109.7 . .
C23 C24 H24B 109.7 . .
N3 C24 H24B 109.7 . .
H24A C24 H24B 108.2 . .
N3 C25 C26 110.7(7) . .
N3 C25 H25A 109.5 . .
C26 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
N2 C26 C25 112.4(8) . .
N2 C26 H26A 109.1 . .
C25 C26 H26A 109.1 . .
N2 C26 H26B 109.1 . .
C25 C26 H26B 109.1 . .
H26A C26 H26B 107.8 . .
N3 C27 C28 112.5(8) . .
N3 C27 H27A 109.1 . .
C28 C27 H27A 109.1 . .
N3 C27 H27B 109.1 . .
C28 C27 H27B 109.1 . .
H27A C27 H27B 107.8 . .
C32 C28 C29 117.6(10) . .
C32 C28 C27 120.3(11) . .
C29 C28 C27 122.0(10) . .
C30 C29 C28 120.9(11) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 119.1(11) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
N4 C31 C30 121.7(10) . .
N4 C31 H31 119.1 . .
C30 C31 H31 119.1 . .
N4 C32 C28 124.2(10) . .
N4 C32 H32 117.9 . .
C28 C32 H32 117.9 . .
O11 C33 O10 123.5(9) . .
O11 C33 C34 119.7(9) . .
O10 C33 C34 116.8(9) . .
C39 C34 C35 120.1(8) . .
C39 C34 C33 120.3(8) . .
C35 C34 C33 119.4(8) . .
C36 C35 C34 120.5(8) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C37 C36 C35 118.8(8) . .
C37 C36 C40 121.2(8) . .
C35 C36 C40 120.0(8) . .
C36 C37 C38 121.0(8) . .
C36 C37 H37 119.5 . .
C38 C37 H37 119.5 . .
C37 C38 C39 121.8(8) . .
C37 C38 Br3 120.5(7) . .
C39 C38 Br3 117.7(7) . .
C34 C39 C38 117.6(8) . .
C34 C39 H39 121.2 . .
C38 C39 H39 121.2 . .
O12 C40 O13 123.9(9) . .
O12 C40 C36 120.9(8) . .
O13 C40 C36 115.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.937(8) .
Zn1 O4 1.977(7) 1_455
Zn1 O1 2.006(7) .
Zn1 N1 2.018(8) .
Zn2 O13 1.957(6) 1_455
Zn2 O10 1.961(7) .
Zn2 O9 2.026(7) .
Zn2 N4 2.030(8) .
Br1 C6 1.922(10) .
Br3 C38 1.912(8) .
Br2 C14 1.916(10) .
O1 C1 1.285(11) .
O2 C1 1.228(11) .
O3 C8 1.251(12) .
O4 C8 1.253(12) .
O4 Zn1 1.977(7) 1_655
O5 C9 1.280(13) .
O6 C9 1.229(14) .
O7 C16 1.303(12) .
O7 H7 0.8200 .
O8 C16 1.217(12) .
O10 C33 1.287(11) .
O11 C33 1.242(11) .
O12 C40 1.222(11) .
O13 C40 1.270(10) .
O13 Zn2 1.957(6) 1_655
N1 C17 1.341(13) .
N1 C21 1.349(11) .
N2 C26 1.453(11) .
N2 C23 1.475(12) .
N2 C22 1.501(12) .
N3 C25 1.473(11) .
N3 C27 1.507(12) .
N3 C24 1.507(10) .
N3 H3C 0.9100 .
N4 C32 1.337(10) .
N4 C31 1.358(13) .
C1 C2 1.501(13) .
C2 C3 1.379(12) .
C2 C7 1.412(13) .
C3 C4 1.399(13) .
C3 H3 0.9300 .
C4 C5 1.370(13) .
C4 C8 1.495(14) .
C5 C6 1.342(13) .
C5 H5 0.9300 .
C6 C7 1.394(14) .
C7 H7A 0.9300 .
C9 C10 1.552(15) .
C10 C11 1.373(14) .
C10 C15 1.373(13) .
C11 C12 1.358(14) .
C11 H11 0.9300 .
C12 C13 1.424(14) .
C12 C16 1.490(15) .
C13 C14 1.334(15) .
C13 H13 0.9300 .
C14 C15 1.373(14) .
C15 H15 0.9300 .
C17 C18 1.356(14) .
C17 H17 0.9300 .
C18 C19 1.350(14) .
C18 H18 0.9300 .
C19 C20 1.415(14) .
C19 H19 0.9300 .
C20 C21 1.340(13) .
C20 C22 1.519(13) .
C21 H21 0.9300 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.497(13) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.489(12) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.521(13) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C32 1.348(13) .
C28 C29 1.361(15) .
C29 C30 1.336(13) .
C29 H29 0.9300 .
C30 C31 1.370(15) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.505(12) .
C34 C39 1.381(12) .
C34 C35 1.401(11) .
C35 C36 1.375(12) .
C35 H35 0.9300 .
C36 C37 1.360(12) .
C36 C40 1.530(12) .
C37 C38 1.364(12) .
C37 H37 0.9300 .
C38 C39 1.381(13) .
C39 H39 0.9300 .
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
1 0.073 0.500 1.000 207.1 58.5
