#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:55:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179604 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/68/4506856.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_4506856
loop_
_publ_author_name
'Singh, Ruchi'
'Ahmad, Musheer'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Coordination Polymers of Copper and Zinc Ions with a Linear Linker Having
 Imidazole at Each End and an Azo Moiety in the Middle: Pedal Motion, Gas
 Adsorption, and Emission Studies
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5025
_journal_paper_doi               10.1021/cg300988a
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C36 H28 Cl2 N12 O8 Zn'
_chemical_formula_sum            'C36 H28 Cl2 N12 O8 Zn'
_chemical_formula_weight         892.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 108.284(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.419(5)
_cell_length_b                   20.811(2)
_cell_length_c                   19.156(7)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.64
_cell_volume                     5079(3)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 3.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_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  0.1175
_diffrn_reflns_av_sigmaI/netI    0.1788
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25587
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.9328
_exptl_absorpt_correction_T_min  0.9099
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         2.370
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.2265
_refine_ls_R_factor_gt           0.1652
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3910
_refine_ls_wR_factor_ref         0.4194
_reflns_number_gt                3895
_reflns_number_total             8917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300988a_si_002.cif
_cod_data_source_block           Complex1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P21/n
_cod_database_code               4506856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.74348(11) 0.07501(7) 0.02720(7) 0.0551(6) Uani 1 1 d .
Cl1 Cl 0.7442(3) 0.22158(18) -0.18205(18) 0.0621(10) Uani 1 1 d .
Cl2 Cl 0.7384(2) 0.24740(15) 0.21039(16) 0.0561(9) Uani 1 1 d .
O1 O 0.6327(9) 0.2295(9) 0.1898(7) 0.194(10) Uani 1 1 d .
O2 O 0.7741(8) 0.2698(4) 0.1481(5) 0.075(3) Uani 1 1 d .
O3 O 0.7116(8) 0.2531(5) -0.1238(5) 0.087(3) Uani 1 1 d .
O4 O 0.8094(11) 0.1984(5) 0.2507(8) 0.139(6) Uani 1 1 d .
O5 O 0.7486(13) 0.2993(6) 0.2552(6) 0.146(6) Uani 1 1 d .
O6 O 0.7278(10) 0.2605(9) -0.2423(8) 0.160(6) Uani 1 1 d .
O7 O 0.8362(15) 0.2035(12) -0.1592(10) 0.301(18) Uani 1 1 d .
O8 O 0.6829(15) 0.1656(7) -0.2026(8) 0.165(6) Uani 1 1 d .
N1 N 0.7844(6) 0.0198(4) -0.0419(4) 0.037(2) Uani 1 1 d .
C4 C 0.7894(9) -0.0220(6) -0.2233(5) 0.045(3) Uani 1 1 d .
N3 N 0.7597(7) -0.0364(5) -0.4465(5) 0.051(3) Uani 1 1 d .
N4 N 0.7491(8) 0.0152(4) -0.4824(4) 0.052(3) Uani 1 1 d .
N5 N 0.7244(7) 0.0248(5) 0.1098(5) 0.054(3) Uani 1 1 d .
N6 N 0.7223(8) -0.0024(4) 0.2203(4) 0.045(2) Uani 1 1 d .
N7 N 0.8579(6) 0.1403(5) 0.0706(5) 0.047(2) Uani 1 1 d .
N8 N 0.9457(7) 0.2329(5) 0.0856(5) 0.053(3) Uani 1 1 d .
N9 N 1.0070(7) 0.4929(5) 0.0347(6) 0.062(3) Uani 1 1 d .
N10 N 0.6217(8) 0.1314(4) -0.0247(5) 0.054(3) Uani 1 1 d .
N11 N 0.5360(8) 0.2237(5) -0.0536(5) 0.052(3) Uani 1 1 d .
N12 N 0.4922(7) 0.4876(5) -0.0320(5) 0.051(3) Uani 1 1 d .
C1 C 0.7599(9) 0.0282(6) -0.1151(6) 0.045(3) Uani 1 1 d .
H1 H 0.7181 0.0616 -0.1407 0.054 Uiso 1 1 calc R
N2 N 0.8020(7) -0.0162(4) -0.1464(5) 0.044(2) Uani 1 1 d .
C2 C 0.8585(11) -0.0574(7) -0.0926(7) 0.069(4) Uani 1 1 d .
H3 H 0.8996 -0.0921 -0.0976 0.083 Uiso 1 1 calc R
C3 C 0.8412(11) -0.0364(7) -0.0309(7) 0.070(4) Uani 1 1 d .
H4 H 0.8649 -0.0575 0.0141 0.084 Uiso 1 1 calc R
C5 C 0.7680(10) 0.0336(6) -0.2653(6) 0.055(3) Uani 1 1 d .
H5 H 0.7580 0.0724 -0.2443 0.066 Uiso 1 1 calc R
C6 C 0.7614(10) 0.0307(6) -0.3397(6) 0.054(3) Uani 1 1 d .
H6 H 0.7528 0.0681 -0.3674 0.065 Uiso 1 1 calc R
C7 C 0.7678(10) -0.0278(6) -0.3715(6) 0.053(3) Uani 1 1 d .
C8 C 0.7833(8) -0.0860(6) -0.3292(6) 0.048(3) Uani 1 1 d .
H8 H 0.7857 -0.1260 -0.3502 0.057 Uiso 1 1 calc R
C9 C 0.7945(8) -0.0789(5) -0.2537(6) 0.043(3) Uani 1 1 d .
H9 H 0.8059 -0.1153 -0.2242 0.052 Uiso 1 1 calc R
C10 C 0.7325(7) 0.0455(5) 0.1774(5) 0.035(2) Uani 1 1 d .
H10 H 0.7439 0.0881 0.1924 0.042 Uiso 1 1 calc R
C11 C 0.6958(10) -0.0377(8) 0.1043(8) 0.075(4) Uani 1 1 d .
H11 H 0.6794 -0.0634 0.0626 0.090 Uiso 1 1 calc R
C12 C 0.6961(9) -0.0550(7) 0.1740(7) 0.061(4) Uani 1 1 d .
H12 H 0.6809 -0.0959 0.1877 0.074 Uiso 1 1 calc R
C13 C 0.7292(7) -0.0024(5) 0.2970(6) 0.040(3) Uani 1 1 d .
C14 C 0.7297(9) 0.0632(6) 0.3288(6) 0.048(3) Uani 1 1 d .
H14 H 0.7278 0.1010 0.3027 0.058 Uiso 1 1 calc R
C15 C 0.7332(9) 0.0611(6) 0.3991(6) 0.049(3) Uani 1 1 d .
H15 H 0.7318 0.1006 0.4215 0.059 Uiso 1 1 calc R
C16 C 0.7387(9) 0.0072(6) 0.4428(5) 0.048(3) Uani 1 1 d .
C17 C 0.7390(9) -0.0540(6) 0.4085(6) 0.050(3) Uani 1 1 d .
H17 H 0.7428 -0.0918 0.4351 0.060 Uiso 1 1 calc R
C18 C 0.7336(10) -0.0557(6) 0.3385(6) 0.057(3) Uani 1 1 d .
H18 H 0.7329 -0.0957 0.3165 0.068 Uiso 1 1 calc R
C19 C 0.8667(11) 0.1966(6) 0.0403(6) 0.061(4) Uani 1 1 d .
H19 H 0.8244 0.2098 -0.0059 0.073 Uiso 1 1 calc R
C20 C 0.9367(9) 0.1399(6) 0.1406(6) 0.055(3) Uani 1 1 d .
H20 H 0.9502 0.1071 0.1753 0.066 Uiso 1 1 calc R
C21 C 0.9900(10) 0.1987(7) 0.1469(6) 0.058(4) Uani 1 1 d .
H21 H 1.0464 0.2118 0.1867 0.070 Uiso 1 1 calc R
C22 C 0.9678(7) 0.2982(6) 0.0703(6) 0.042(3) Uani 1 1 d .
C23 C 0.9958(10) 0.3399(6) 0.1280(6) 0.061(4) Uani 1 1 d .
H23 H 1.0044 0.3263 0.1757 0.074 Uiso 1 1 calc R
C24 C 1.0110(9) 0.4036(6) 0.1126(7) 0.060(4) Uani 1 1 d .
H24 H 1.0308 0.4336 0.1504 0.072 Uiso 1 1 calc R
C25 C 0.9965(9) 0.4225(6) 0.0400(7) 0.059(3) Uani 1 1 d .
C26 C 0.9638(9) 0.3770(8) -0.0154(7) 0.069(4) Uani 1 1 d .
H26 H 0.9506 0.3902 -0.0639 0.083 Uiso 1 1 calc R
C27 C 0.9505(9) 0.3157(6) -0.0024(6) 0.052(3) Uani 1 1 d .
H27 H 0.9304 0.2857 -0.0402 0.063 Uiso 1 1 calc R
C28 C 0.6157(9) 0.1913(5) -0.0018(6) 0.049(3) Uani 1 1 d .
H28 H 0.6584 0.2087 0.0421 0.059 Uiso 1 1 calc R
C29 C 0.4946(9) 0.1832(5) -0.1144(5) 0.049(3) Uani 1 1 d .
H29 H 0.4432 0.1931 -0.1584 0.059 Uiso 1 1 calc R
C30 C 0.5451(8) 0.1266(5) -0.0954(6) 0.042(3) Uani 1 1 d .
H30 H 0.5317 0.0898 -0.1244 0.050 Uiso 1 1 calc R
C31 C 0.5201(9) 0.2895(5) -0.0481(7) 0.049(3) Uani 1 1 d .
C32 C 0.5015(8) 0.3301(5) -0.1095(6) 0.042(3) Uani 1 1 d .
H32 H 0.4959 0.3127 -0.1553 0.051 Uiso 1 1 calc R
C33 C 0.4917(8) 0.3940(5) -0.1026(7) 0.051(3) Uani 1 1 d .
H33 H 0.4800 0.4207 -0.1433 0.062 Uiso 1 1 calc R
C34 C 0.4994(8) 0.4202(6) -0.0329(8) 0.053(3) Uani 1 1 d .
C35 C 0.5172(8) 0.3818(5) 0.0270(6) 0.046(3) Uani 1 1 d .
H35 H 0.5223 0.3991 0.0728 0.056 Uiso 1 1 calc R
C36 C 0.5276(10) 0.3163(6) 0.0186(6) 0.062(4) Uani 1 1 d .
H36 H 0.5401 0.2898 0.0595 0.074 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'
Cl Cl 0.1484 0.1585 '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
N1 Zn1 N5 111.4(4) . .
N1 Zn1 N10 111.5(3) . .
N5 Zn1 N10 114.6(4) . .
N1 Zn1 N7 109.5(4) . .
N5 Zn1 N7 107.3(4) . .
N10 Zn1 N7 101.9(4) . .
O7 Cl1 O6 111.0(16) . .
O7 Cl1 O8 106.2(14) . .
O6 Cl1 O8 109.1(10) . .
O7 Cl1 O3 111.7(9) . .
O6 Cl1 O3 111.5(9) . .
O8 Cl1 O3 107.1(9) . .
O5 Cl2 O1 106.4(12) . .
O5 Cl2 O4 107.8(8) . .
O1 Cl2 O4 113.8(8) . .
O5 Cl2 O2 105.2(7) . .
O1 Cl2 O2 114.1(6) . .
O4 Cl2 O2 108.9(8) . .
C1 N1 C3 102.3(9) . .
C1 N1 Zn1 126.8(7) . .
C3 N1 Zn1 130.9(7) . .
C9 C4 C5 121.2(10) . .
C9 C4 N2 121.3(10) . .
C5 C4 N2 117.5(10) . .
N4 N3 C7 114.0(10) . .
N3 N4 C16 114.5(9) . 1_554
C10 N5 C11 108.7(11) . .
C10 N5 Zn1 127.8(8) . .
C11 N5 Zn1 123.4(9) . .
C10 N6 C12 104.7(9) . .
C10 N6 C13 130.2(9) . .
C12 N6 C13 125.1(9) . .
C19 N7 C20 105.9(10) . .
C19 N7 Zn1 125.0(8) . .
C20 N7 Zn1 128.8(8) . .
C21 N8 C19 107.8(11) . .
C21 N8 C22 127.9(10) . .
C19 N8 C22 124.0(9) . .
N9 N9 C25 107.9(14) 3_765 .
C28 N10 C30 106.1(8) . .
C28 N10 Zn1 120.6(7) . .
C30 N10 Zn1 131.7(7) . .
C28 N11 C31 121.8(10) . .
C28 N11 C29 108.5(9) . .
C31 N11 C29 128.5(10) . .
N12 N12 C34 114.8(12) 3_665 .
N2 C1 N1 112.4(10) . .
N2 C1 H1 123.8 . .
N1 C1 H1 123.8 . .
C1 N2 C2 108.2(10) . .
C1 N2 C4 126.5(9) . .
C2 N2 C4 125.3(10) . .
C3 C2 N2 104.4(11) . .
C3 C2 H3 127.8 . .
N2 C2 H3 127.8 . .
C2 C3 N1 112.4(11) . .
C2 C3 H4 123.8 . .
N1 C3 H4 123.8 . .
C4 C5 C6 119.2(10) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C7 C6 C5 119.8(11) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 N3 124.4(11) . .
C6 C7 C8 121.0(11) . .
N3 C7 C8 114.7(10) . .
C9 C8 C7 116.1(10) . .
C9 C8 H8 122.0 . .
C7 C8 H8 122.0 . .
C4 C9 C8 122.5(11) . .
C4 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
N6 C10 N5 111.4(10) . .
N6 C10 H10 124.3 . .
N5 C10 H10 124.3 . .
N5 C11 C12 105.2(13) . .
N5 C11 H11 127.4 . .
C12 C11 H11 127.4 . .
C11 C12 N6 109.5(12) . .
C11 C12 H12 125.2 . .
N6 C12 H12 125.2 . .
C18 C13 N6 125.0(10) . .
C18 C13 C14 121.0(10) . .
N6 C13 C14 114.0(9) . .
C15 C14 C13 112.2(11) . .
C15 C14 H14 123.9 . .
C13 C14 H14 123.9 . .
C14 C15 C16 127.8(11) . .
C14 C15 H15 116.1 . .
C16 C15 H15 116.1 . .
C15 C16 N4 119.3(10) . 1_556
C15 C16 C17 116.6(10) . .
N4 C16 C17 123.9(10) 1_556 .
C18 C17 C16 118.9(11) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C18 C13 123.4(12) . .
C17 C18 H18 118.3 . .
C13 C18 H18 118.3 . .
N7 C19 N8 111.6(10) . .
N7 C19 H19 124.2 . .
N8 C19 H19 124.2 . .
C21 C20 N7 106.5(10) . .
C21 C20 H20 126.8 . .
N7 C20 H20 126.8 . .
N8 C21 C20 108.2(11) . .
N8 C21 H21 125.9 . .
C20 C21 H21 125.9 . .
C23 C22 C27 124.3(12) . .
C23 C22 N8 117.3(10) . .
C27 C22 N8 118.2(10) . .
C22 C23 C24 117.3(11) . .
C22 C23 H23 121.4 . .
C24 C23 H23 121.4 . .
C23 C24 C25 119.8(12) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C26 C25 C24 118.8(13) . .
C26 C25 N9 129.5(12) . .
C24 C25 N9 111.2(11) . .
C27 C26 C25 122.8(13) . .
C27 C26 H26 118.6 . .
C25 C26 H26 118.6 . .
C26 C27 C22 116.9(12) . .
C26 C27 H27 121.5 . .
C22 C27 H27 121.5 . .
N10 C28 N11 109.5(9) . .
N10 C28 H28 125.3 . .
N11 C28 H28 125.3 . .
C30 C29 N11 105.4(9) . .
C30 C29 H29 127.3 . .
N11 C29 H29 127.3 . .
C29 C30 N10 110.3(9) . .
C29 C30 H30 124.8 . .
N10 C30 H30 124.8 . .
C36 C31 N11 120.1(11) . .
C36 C31 C32 118.6(10) . .
N11 C31 C32 121.2(10) . .
C33 C32 C31 120.5(11) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C32 C33 C34 119.6(11) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 N12 124.8(12) . .
C35 C34 C33 120.8(11) . .
N12 C34 C33 114.3(11) . .
C34 C35 C36 118.6(11) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
C31 C36 C35 122.0(11) . .
C31 C36 H36 119.0 . .
C35 C36 H36 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.957(9) .
Zn1 N5 1.980(10) .
Zn1 N10 2.004(9) .
Zn1 N7 2.023(9) .
Cl1 O7 1.232(14) .
Cl1 O6 1.371(15) .
Cl1 O8 1.409(17) .
Cl1 O3 1.475(9) .
Cl2 O5 1.359(12) .
Cl2 O1 1.398(10) .
Cl2 O4 1.443(11) .
Cl2 O2 1.493(9) .
N1 C1 1.347(12) .
N1 C3 1.376(14) .
C4 C9 1.331(15) .
C4 C5 1.388(15) .
C4 N2 1.434(13) .
N3 N4 1.258(13) .
N3 C7 1.419(14) .
N4 C16 1.405(12) 1_554
N5 C10 1.335(13) .
N5 C11 1.350(17) .
N6 C10 1.326(13) .
N6 C12 1.384(15) .
N6 C13 1.442(13) .
N7 C19 1.330(14) .
N7 C20 1.423(13) .
N8 C21 1.341(14) .
N8 C19 1.366(15) .
N8 C22 1.441(14) .
N9 N9 1.32(2) 3_765
N9 C25 1.478(16) .
N10 C28 1.334(13) .
N10 C30 1.424(13) .
N11 C28 1.384(13) .
N11 C31 1.395(14) .
N11 C29 1.404(13) .
N12 N12 1.285(17) 3_665
N12 C34 1.407(14) .
C1 N2 1.322(14) .
C1 H1 0.9300 .
N2 C2 1.371(15) .
C2 C3 1.349(17) .
C2 H3 0.9300 .
C3 H4 0.9300 .
C5 C6 1.401(15) .
C5 H5 0.9300 .
C6 C7 1.375(16) .
C6 H6 0.9300 .
C7 C8 1.435(16) .
C8 C9 1.413(14) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.382(18) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.357(16) .
C13 C14 1.493(15) .
C14 C15 1.332(15) .
C14 H14 0.9300 .
C15 C16 1.388(15) .
C15 H15 0.9300 .
C16 N4 1.405(12) 1_556
C16 C17 1.433(15) .
C17 C18 1.321(15) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.405(17) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.363(15) .
C22 C27 1.386(15) .
C23 C24 1.386(16) .
C23 H23 0.9300 .
C24 C25 1.397(17) .
C24 H24 0.9300 .
C25 C26 1.388(18) .
C26 C27 1.324(18) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.349(14) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C36 1.369(15) .
C31 C32 1.405(15) .
C32 C33 1.346(14) .
C32 H32 0.9300 .
C33 C34 1.415(17) .
C33 H33 0.9300 .
C34 C35 1.357(16) .
C35 C36 1.384(16) .
C35 H35 0.9300 .
C36 H36 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_4
N5 Zn1 N1 C1 147.9(8) . .
N10 Zn1 N1 C1 18.5(10) . .
N7 Zn1 N1 C1 -93.5(9) . .
N5 Zn1 N1 C3 -30.4(12) . .
N10 Zn1 N1 C3 -159.9(11) . .
N7 Zn1 N1 C3 88.2(11) . .
C7 N3 N4 C16 -178.6(10) . 1_554
N1 Zn1 N5 C10 154.9(9) . .
N10 Zn1 N5 C10 -77.4(10) . .
N7 Zn1 N5 C10 35.0(10) . .
N1 Zn1 N5 C11 -28.0(11) . .
N10 Zn1 N5 C11 99.7(10) . .
N7 Zn1 N5 C11 -147.9(10) . .
N1 Zn1 N7 C19 86.3(10) . .
N5 Zn1 N7 C19 -152.6(10) . .
N10 Zn1 N7 C19 -31.9(10) . .
N1 Zn1 N7 C20 -101.1(10) . .
N5 Zn1 N7 C20 20.0(10) . .
N10 Zn1 N7 C20 140.8(9) . .
N1 Zn1 N10 C28 -143.6(9) . .
N5 Zn1 N10 C28 88.7(10) . .
N7 Zn1 N10 C28 -26.9(10) . .
N1 Zn1 N10 C30 19.6(12) . .
N5 Zn1 N10 C30 -108.1(11) . .
N7 Zn1 N10 C30 136.3(10) . .
C3 N1 C1 N2 -3.2(13) . .
Zn1 N1 C1 N2 178.0(7) . .
N1 C1 N2 C2 -0.1(14) . .
N1 C1 N2 C4 178.5(9) . .
C9 C4 N2 C1 -151.0(12) . .
C5 C4 N2 C1 26.7(17) . .
C9 C4 N2 C2 27.4(17) . .
C5 C4 N2 C2 -154.9(12) . .
C1 N2 C2 C3 3.5(15) . .
C4 N2 C2 C3 -175.1(11) . .
N2 C2 C3 N1 -5.8(17) . .
C1 N1 C3 C2 5.6(15) . .
Zn1 N1 C3 C2 -175.7(9) . .
C9 C4 C5 C6 -6.1(18) . .
N2 C4 C5 C6 176.2(10) . .
C4 C5 C6 C7 5.3(18) . .
C5 C6 C7 N3 178.5(11) . .
C5 C6 C7 C8 -1.3(19) . .
N4 N3 C7 C6 2.0(17) . .
N4 N3 C7 C8 -178.1(10) . .
C6 C7 C8 C9 -1.8(17) . .
N3 C7 C8 C9 178.3(9) . .
C5 C4 C9 C8 2.9(18) . .
N2 C4 C9 C8 -179.5(9) . .
C7 C8 C9 C4 1.1(16) . .
C12 N6 C10 N5 -6.0(12) . .
C13 N6 C10 N5 177.6(10) . .
C11 N5 C10 N6 7.2(13) . .
Zn1 N5 C10 N6 -175.3(7) . .
C10 N5 C11 C12 -5.1(14) . .
Zn1 N5 C11 C12 177.3(8) . .
N5 C11 C12 N6 1.5(15) . .
C10 N6 C12 C11 2.7(14) . .
C13 N6 C12 C11 179.3(10) . .
C10 N6 C13 C18 -169.2(12) . .
C12 N6 C13 C18 15.1(17) . .
C10 N6 C13 C14 11.7(16) . .
C12 N6 C13 C14 -164.0(10) . .
C18 C13 C14 C15 -0.9(15) . .
N6 C13 C14 C15 178.3(9) . .
C13 C14 C15 C16 1.7(18) . .
C14 C15 C16 N4 175.6(12) . 1_556
C14 C15 C16 C17 -1.2(19) . .
C15 C16 C17 C18 -0.2(17) . .
N4 C16 C17 C18 -176.8(11) 1_556 .
C16 C17 C18 C13 0.9(19) . .
N6 C13 C18 C17 -179.4(11) . .
C14 C13 C18 C17 -0.3(18) . .
C20 N7 C19 N8 0.1(14) . .
Zn1 N7 C19 N8 174.1(8) . .
C21 N8 C19 N7 0.5(15) . .
C22 N8 C19 N7 -174.5(10) . .
C19 N7 C20 C21 -0.6(13) . .
Zn1 N7 C20 C21 -174.3(8) . .
C19 N8 C21 C20 -0.9(14) . .
C22 N8 C21 C20 173.9(11) . .
N7 C20 C21 N8 1.0(14) . .
C21 N8 C22 C23 -33.1(17) . .
C19 N8 C22 C23 140.9(12) . .
C21 N8 C22 C27 152.5(12) . .
C19 N8 C22 C27 -33.5(16) . .
C27 C22 C23 C24 -2.2(18) . .
N8 C22 C23 C24 -176.3(10) . .
C22 C23 C24 C25 0.6(18) . .
C23 C24 C25 C26 2.0(19) . .
C23 C24 C25 N9 174.8(11) . .
N9 N9 C25 C26 -8.4(19) 3_765 .
N9 N9 C25 C24 179.7(11) 3_765 .
C24 C25 C26 C27 -3(2) . .
N9 C25 C26 C27 -174.7(12) . .
C25 C26 C27 C22 1.8(18) . .
C23 C22 C27 C26 1.0(17) . .
N8 C22 C27 C26 175.0(10) . .
C30 N10 C28 N11 2.3(13) . .
Zn1 N10 C28 N11 169.3(8) . .
C31 N11 C28 N10 -172.3(10) . .
C29 N11 C28 N10 -4.0(14) . .
C28 N11 C29 C30 4.1(13) . .
C31 N11 C29 C30 171.3(11) . .
N11 C29 C30 N10 -2.7(13) . .
C28 N10 C30 C29 0.3(14) . .
Zn1 N10 C30 C29 -164.7(9) . .
C28 N11 C31 C36 -41.7(17) . .
C29 N11 C31 C36 152.6(12) . .
C28 N11 C31 C32 134.9(12) . .
C29 N11 C31 C32 -30.8(18) . .
C36 C31 C32 C33 0.2(17) . .
N11 C31 C32 C33 -176.5(11) . .
C31 C32 C33 C34 -0.5(17) . .
N12 N12 C34 C35 2.4(18) 3_665 .
N12 N12 C34 C33 -174.5(11) 3_665 .
C32 C33 C34 C35 0.5(17) . .
C32 C33 C34 N12 177.5(10) . .
N12 C34 C35 C36 -176.8(11) . .
C33 C34 C35 C36 -0.1(16) . .
N11 C31 C36 C35 176.9(11) . .
C32 C31 C36 C35 0.2(18) . .
C34 C35 C36 C31 -0.3(18) . .
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 -0.178 0.750 0.061 811 356 ' '
2 -0.175 0.250 0.588 809 371 ' '
