#------------------------------------------------------------------------------
#$Date: 2017-03-04 04:09:02 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/54/4345451.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_4345451
loop_
_publ_author_name
'Azhdari Tehrani, Alireza'
'Esrafili, Leili'
'Abedi, Sedigheh'
'Morsali, Ali'
'Carlucci, Lucia'
'Proserpio, Davide M.'
'Wang, Jun'
'Junk, Peter C.'
'Liu, Tianfu'
_publ_section_title
;
 Urea Metal-Organic Frameworks for Nitro-Substituted Compounds Sensing.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1446
_journal_page_last               1454
_journal_paper_doi               10.1021/acs.inorgchem.6b02518
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         '0.25(C100 H72 N16 O24 Zn4)'
_chemical_formula_sum            'C31 H34 N6 O9 Zn'
_chemical_formula_weight         700.01
_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   geom
_audit_creation_date             2016-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                111.09(3)
_cell_angle_beta                 96.09(3)
_cell_angle_gamma                93.14(3)
_cell_formula_units_Z            4
_cell_length_a                   8.9960(18)
_cell_length_b                   17.441(4)
_cell_length_c                   22.012(4)
_cell_measurement_reflns_used    54652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.834
_cell_measurement_theta_min      1.001
_cell_volume                     3188.0(13)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40718
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.001
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
 The unit cell contains 8 DMF and 4 water molecules. They have been
 treated as a diffuse contribution to the overall scattering without
 specific atom positions by SQUEEZE/PLATON.

 Ref: Spek, A.L. (1990), Acta Cryst. A46, C-34;
 Spek, A.L. (2009), Acta Cryst. D65, 148-155
;
_refine_diff_density_max         1.477
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.0072(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1043P)²+34.6596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2696
_refine_ls_wR_factor_ref         0.2798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7718
_reflns_number_total             10494
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02518_si_003.cif
_cod_data_source_block           sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4345451
_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   0.975
_shelx_estimated_absorpt_t_min   0.929
_platon_squeeze_void_probe_radius 1.20
_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:
 N2(H2), N3(H3), C3(H3A), C4(H4), N6(H6), C6(H6A), N7(H7), C7(H7A), C9(H9),
 C10(H10), C12(H12), C13(H13), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23),
  C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C47(H47), C48(H48), C49(H49), C50(H50)
;
_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 0.82449(11) 0.41972(6) 0.85142(5) 0.0281(3) Uani 1 1 d .
O1 O 0.9451(8) 0.5224(4) 0.9075(4) 0.0472(18) Uani 1 1 d .
N1 N 0.7100(8) 0.4113(4) 0.9250(3) 0.0316(16) Uani 1 1 d .
C1 C 1.0043(10) 0.5504(5) 0.8693(5) 0.034(2) Uani 1 1 d .
Zn2 Zn -0.01339(10) 0.10443(6) 0.23137(5) 0.0267(3) Uani 1 1 d .
O2 O 0.9948(10) 0.5113(4) 0.8087(4) 0.061(2) Uani 1 1 d .
N2 N 0.4621(8) 0.3960(4) 1.0710(3) 0.0282(15) Uani 1 1 d .
H2 H 0.4783 0.4403 1.1073 0.034 Uiso 1 1 calc R
C2 C 1.0842(9) 0.6362(5) 0.9005(5) 0.0306(19) Uani 1 1 d .
O3 O 1.2361(8) 0.8867(4) 0.9751(4) 0.053(2) Uani 1 1 d .
N3 N 0.3101(8) 0.3501(4) 1.1306(4) 0.0322(17) Uani 1 1 d .
H3 H 0.3335 0.4007 1.1596 0.039 Uiso 1 1 calc R
C3 C 1.0816(11) 0.6823(6) 0.9660(5) 0.038(2) Uani 1 1 d .
H3A H 1.0432 0.6575 0.9939 0.046 Uiso 1 1 calc R
O4 O 1.7423(6) 1.1143(3) 1.2002(3) 0.0328(14) Uani 1 1 d .
N4 N 0.0768(7) 0.1900(4) 1.1987(3) 0.0254(15) Uani 1 1 d .
C4 C 1.1357(12) 0.7653(5) 0.9910(5) 0.044(2) Uani 1 1 d .
H4 H 1.1293 0.7985 1.0354 0.052 Uiso 1 1 calc R
O5 O 1.8681(6) 1.0076(4) 1.1538(3) 0.0326(14) Uani 1 1 d .
N5 N 0.9463(8) 0.3225(4) 0.8268(4) 0.0302(16) Uani 1 1 d .
C5 C 1.1982(10) 0.7990(6) 0.9513(5) 0.041(2) Uani 1 1 d .
O6 O 0.6648(6) 0.3748(4) 0.7766(3) 0.0321(14) Uani 1 1 d .
N6 N 1.2026(7) 0.1207(4) 0.7665(3) 0.0272(16) Uani 1 1 d .
H6 H 1.1505 0.0739 0.7409 0.033 Uiso 1 1 calc R
C6 C 1.2069(10) 0.7555(6) 0.8874(6) 0.044(2) Uani 1 1 d .
H6A H 1.2512 0.7805 0.8609 0.053 Uiso 1 1 calc R
O7 O 0.5399(8) 0.4870(4) 0.8060(3) 0.0415(16) Uani 1 1 d .
N7 N 1.3951(7) 0.0399(4) 0.7508(4) 0.0303(16) Uani 1 1 d .
H7 H 1.3242 0.0025 0.7243 0.036 Uiso 1 1 calc R
C7 C 1.1485(10) 0.6723(6) 0.8614(5) 0.037(2) Uani 1 1 d .
H7A H 1.1531 0.6403 0.8166 0.044 Uiso 1 1 calc R
O8 O 0.0217(10) 0.2089(6) 0.6268(4) 0.079(3) Uani 1 1 d .
N8 N 1.8154(7) -0.0487(4) 0.7641(3) 0.0262(15) Uani 1 1 d .
C8 C 1.3601(10) 0.9197(6) 1.0200(5) 0.034(2) Uani 1 1 d .
O9 O -0.0047(7) 0.1672(4) 0.3274(3) 0.0358(14) Uani 1 1 d .
C9 C 1.4794(10) 0.8748(5) 1.0263(5) 0.034(2) Uani 1 1 d .
H9 H 1.4754 0.8175 1.0006 0.041 Uiso 1 1 calc R
O10 O -0.1090(7) 0.0442(4) 0.3164(3) 0.0422(16) Uani 1 1 d .
C10 C 1.6068(10) 0.9164(5) 1.0718(4) 0.032(2) Uani 1 1 d .
H10 H 1.6909 0.8873 1.0765 0.039 Uiso 1 1 calc R
O11 O 0.3134(8) 0.2732(4) 1.0214(3) 0.0411(16) Uani 1 1 d .
C11 C 1.6100(10) 0.9988(5) 1.1092(4) 0.0284(19) Uani 1 1 d .
O12 O 1.4402(7) 0.1781(4) 0.8167(3) 0.0395(16) Uani 1 1 d .
C12 C 1.4889(9) 1.0433(5) 1.1014(5) 0.033(2) Uani 1 1 d .
H12 H 1.4926 1.1006 1.1267 0.039 Uiso 1 1 calc R
C13 C 1.3666(11) 1.0034(6) 1.0573(5) 0.040(2) Uani 1 1 d .
H13 H 1.2842 1.0332 1.0520 0.048 Uiso 1 1 calc R
C14 C 1.7474(10) 1.0425(5) 1.1569(4) 0.031(2) Uani 1 1 d .
C15 C 0.5453(10) 0.4116(5) 0.7766(4) 0.032(2) Uani 1 1 d .
C16 C 0.4056(10) 0.3591(6) 0.7374(4) 0.035(2) Uani 1 1 d .
C17 C 0.4115(12) 0.2748(6) 0.6999(5) 0.041(2) Uani 1 1 d .
H17 H 0.5045 0.2515 0.7002 0.049 Uiso 1 1 calc R
C18 C 0.2848(12) 0.2258(7) 0.6630(5) 0.049(3) Uani 1 1 d .
H18 H 0.2904 0.1695 0.6370 0.058 Uiso 1 1 calc R
C19 C 0.1530(13) 0.2585(8) 0.6640(5) 0.053(3) Uani 1 1 d .
C20 C 0.1391(12) 0.3414(8) 0.6992(5) 0.054(3) Uani 1 1 d .
H20 H 0.0454 0.3637 0.6980 0.065 Uiso 1 1 calc R
C21 C 0.2714(11) 0.3909(7) 0.7369(5) 0.047(3) Uani 1 1 d .
H21 H 0.2659 0.4474 0.7624 0.056 Uiso 1 1 calc R
C22 C 0.0122(12) 0.1874(8) 0.5600(5) 0.055(3) Uani 1 1 d .
C23 C -0.0502(15) 0.1084(10) 0.5196(6) 0.086(5) Uani 1 1 d .
H23 H -0.0746 0.0693 0.5388 0.103 Uiso 1 1 calc R
C24 C -0.0768(13) 0.0862(8) 0.4539(6) 0.061(3) Uani 1 1 d .
H24 H -0.1251 0.0331 0.4272 0.073 Uiso 1 1 calc R
C25 C -0.0320(10) 0.1427(6) 0.4250(5) 0.037(2) Uani 1 1 d .
C26 C 0.0306(12) 0.2210(7) 0.4631(5) 0.046(3) Uani 1 1 d .
H26 H 0.0566 0.2593 0.4434 0.055 Uiso 1 1 calc R
C27 C 0.0562(14) 0.2444(8) 0.5324(5) 0.064(4) Uani 1 1 d .
H27 H 0.1023 0.2978 0.5596 0.077 Uiso 1 1 calc R
C28 C -0.0520(9) 0.1156(5) 0.3522(4) 0.0297(19) Uani 1 1 d .
C29 C 0.7264(9) 0.4698(5) 0.9865(4) 0.0296(19) Uani 1 1 d .
H29 H 0.7973 0.5166 0.9971 0.035 Uiso 1 1 calc R
C30 C 0.6451(9) 0.4637(5) 1.0336(4) 0.0284(18) Uani 1 1 d .
H30 H 0.6592 0.5066 1.0757 0.034 Uiso 1 1 calc R
C31 C 0.5422(9) 0.3960(5) 1.0212(4) 0.0268(18) Uani 1 1 d .
C32 C 0.5214(9) 0.3364(5) 0.9587(4) 0.0298(19) Uani 1 1 d .
H32 H 0.4490 0.2901 0.9475 0.036 Uiso 1 1 calc R
C33 C 0.6074(9) 0.3447(5) 0.9122(4) 0.0288(18) Uani 1 1 d .
H33 H 0.5944 0.3025 0.8697 0.035 Uiso 1 1 calc R
C34 C 0.3571(10) 0.3327(5) 1.0701(4) 0.0309(19) Uani 1 1 d .
C35 C 0.2289(10) 0.2949(5) 1.1499(5) 0.0309(19) Uani 1 1 d .
C36 C 0.2007(9) 0.3227(5) 1.2158(4) 0.0264(18) Uani 1 1 d .
H36 H 0.2338 0.3777 1.2447 0.032 Uiso 1 1 calc R
C37 C 0.1247(9) 0.2693(5) 1.2377(4) 0.0300(19) Uani 1 1 d .
H37 H 0.1051 0.2888 1.2821 0.036 Uiso 1 1 calc R
C38 C 0.1040(10) 0.1643(5) 1.1349(4) 0.0292(19) Uani 1 1 d .
H38 H 0.0687 0.1093 1.1068 0.035 Uiso 1 1 calc R
C39 C 0.1793(10) 0.2133(5) 1.1092(4) 0.033(2) Uani 1 1 d .
H39 H 0.1974 0.1923 1.0647 0.039 Uiso 1 1 calc R
C40 C 1.0907(9) 0.3287(5) 0.8509(4) 0.033(2) Uani 1 1 d .
H40 H 1.1328 0.3809 0.8824 0.040 Uiso 1 1 calc R
C41 C 1.1833(10) 0.2676(5) 0.8348(4) 0.034(2) Uani 1 1 d .
H41 H 1.2851 0.2770 0.8545 0.040 Uiso 1 1 calc R
C42 C 1.1240(9) 0.1902(5) 0.7882(4) 0.0263(18) Uani 1 1 d .
C43 C 0.9711(9) 0.1813(5) 0.7615(4) 0.0270(18) Uani 1 1 d .
H43 H 0.9260 0.1301 0.7298 0.032 Uiso 1 1 calc R
C44 C 0.8900(9) 0.2468(5) 0.7817(4) 0.0294(19) Uani 1 1 d .
H44 H 0.7874 0.2396 0.7634 0.035 Uiso 1 1 calc R
C45 C 1.3548(10) 0.1188(5) 0.7818(4) 0.0310(19) Uani 1 1 d .
C46 C 1.5364(9) 0.0151(5) 0.7578(4) 0.0291(19) Uani 1 1 d .
C47 C 1.6613(10) 0.0634(5) 0.8019(4) 0.033(2) Uani 1 1 d .
H47 H 1.6537 0.1184 0.8306 0.039 Uiso 1 1 calc R
C48 C 1.7932(9) 0.0286(5) 0.8018(4) 0.0313(19) Uani 1 1 d .
H48 H 1.8771 0.0620 0.8310 0.038 Uiso 1 1 calc R
C49 C 1.6927(10) -0.0950(6) 0.7234(5) 0.037(2) Uani 1 1 d .
H49 H 1.7032 -0.1505 0.6967 0.045 Uiso 1 1 calc R
C50 C 1.5580(10) -0.0671(5) 0.7189(5) 0.037(2) Uani 1 1 d .
H50 H 1.4764 -0.1026 0.6894 0.044 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
O1 Zn1 N1 94.3(3) . .
O1 Zn1 N5 112.5(3) . .
O1 Zn1 O6 142.1(3) . .
N5 Zn1 N1 105.9(3) . .
O6 Zn1 N1 99.9(3) . .
O6 Zn1 N5 97.1(3) . .
C1 O1 Zn1 106.2(6) . .
C29 N1 Zn1 123.8(6) . .
C29 N1 C33 116.8(7) . .
C33 N1 Zn1 119.4(6) . .
O1 C1 C2 116.0(8) . .
O2 C1 O1 123.1(8) . .
O2 C1 C2 120.9(9) . .
O4 Zn2 C14 30.7(3) 1_344 1_344
N4 Zn2 O4 96.9(2) 1_554 1_344
N4 Zn2 O5 110.1(3) 1_554 1_344
N4 Zn2 N8 94.8(3) 1_554 2_756
N4 Zn2 C14 105.7(3) 1_554 1_344
O5 Zn2 O4 61.3(2) 1_344 1_344
O5 Zn2 N8 97.0(2) 1_344 2_756
O5 Zn2 C14 30.6(3) 1_344 1_344
N8 Zn2 O4 157.8(2) 2_756 1_344
N8 Zn2 C14 127.4(3) 2_756 1_344
O9 Zn2 O4 98.5(2) . 1_344
O9 Zn2 N4 102.9(3) . 1_554
O9 Zn2 O5 142.6(2) . 1_344
O9 Zn2 N8 97.1(3) . 2_756
O9 Zn2 C14 123.2(3) . 1_344
C31 N2 H2 116.6 . .
C31 N2 C34 126.8(7) . .
C34 N2 H2 116.6 . .
C3 C2 C1 120.7(8) . .
C3 C2 C7 119.5(8) . .
C7 C2 C1 119.5(9) . .
C8 O3 C5 118.4(7) . .
C34 N3 H3 117.2 . .
C34 N3 C35 125.6(7) . .
C35 N3 H3 117.2 . .
C2 C3 H3A 120.3 . .
C2 C3 C4 119.4(9) . .
C4 C3 H3A 120.3 . .
C14 O4 Zn2 84.4(5) . 1_766
C37 N4 Zn2 124.2(6) . 1_556
C37 N4 C38 117.4(7) . .
C38 N4 Zn2 118.2(5) . 1_556
C3 C4 H4 120.2 . .
C5 C4 C3 119.6(10) . .
C5 C4 H4 120.2 . .
C14 O5 Zn2 93.8(5) . 1_766
C40 N5 Zn1 122.1(6) . .
C40 N5 C44 115.2(7) . .
C44 N5 Zn1 122.6(6) . .
C4 C5 O3 118.9(9) . .
C6 C5 O3 117.6(9) . .
C6 C5 C4 122.9(9) . .
C15 O6 Zn1 119.5(5) . .
C42 N6 H6 117.1 . .
C45 N6 H6 117.1 . .
C45 N6 C42 125.7(7) . .
C5 C6 H6A 121.1 . .
C5 C6 C7 117.9(9) . .
C7 C6 H6A 121.1 . .
C45 N7 H7 117.2 . .
C46 N7 H7 117.2 . .
C46 N7 C45 125.7(7) . .
C2 C7 C6 120.7(9) . .
C2 C7 H7A 119.6 . .
C6 C7 H7A 119.6 . .
C22 O8 C19 115.7(8) . .
C48 N8 Zn2 125.8(6) . 2_756
C48 N8 C49 115.5(7) . .
C49 N8 Zn2 118.5(6) . 2_756
O3 C8 C9 122.7(8) . .
O3 C8 C13 116.3(8) . .
C9 C8 C13 120.8(8) . .
C28 O9 Zn2 106.5(5) . .
C8 C9 H9 120.9 . .
C8 C9 C10 118.1(8) . .
C10 C9 H9 120.9 . .
C9 C10 H10 119.9 . .
C11 C10 C9 120.2(9) . .
C11 C10 H10 119.9 . .
C10 C11 C12 120.7(8) . .
C10 C11 C14 119.6(8) . .
C12 C11 C14 119.7(8) . .
C11 C12 H12 120.4 . .
C13 C12 C11 119.1(8) . .
C13 C12 H12 120.4 . .
C8 C13 H13 119.5 . .
C12 C13 C8 121.0(9) . .
C12 C13 H13 119.5 . .
O4 C14 Zn2 64.9(4) . 1_766
O4 C14 C11 120.0(8) . .
O5 C14 Zn2 55.6(4) . 1_766
O5 C14 O4 120.5(7) . .
O5 C14 C11 119.5(8) . .
C11 C14 Zn2 175.1(7) . 1_766
O6 C15 C16 116.5(8) . .
O7 C15 O6 124.3(8) . .
O7 C15 C16 119.3(9) . .
C17 C16 C15 120.2(9) . .
C21 C16 C15 121.2(9) . .
C21 C16 C17 118.6(9) . .
C16 C17 H17 119.5 . .
C18 C17 C16 121.0(10) . .
C18 C17 H17 119.5 . .
C17 C18 H18 120.4 . .
C19 C18 C17 119.2(11) . .
C19 C18 H18 120.4 . .
C18 C19 O8 119.9(12) . .
C18 C19 C20 122.9(10) . .
C20 C19 O8 117.2(11) . .
C19 C20 H20 121.5 . .
C19 C20 C21 117.0(11) . .
C21 C20 H20 121.5 . .
C16 C21 C20 121.3(11) . .
C16 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
O8 C22 C23 118.4(10) . .
O8 C22 C27 121.4(10) . .
C23 C22 C27 120.1(10) . .
C22 C23 H23 119.3 . .
C24 C23 C22 121.3(12) . .
C24 C23 H23 119.3 . .
C23 C24 H24 120.3 . .
C23 C24 C25 119.4(11) . .
C25 C24 H24 120.3 . .
C24 C25 C28 118.9(8) . .
C26 C25 C24 120.9(10) . .
C26 C25 C28 120.2(8) . .
C25 C26 H26 120.3 . .
C25 C26 C27 119.4(10) . .
C27 C26 H26 120.3 . .
C22 C27 C26 118.8(10) . .
C22 C27 H27 120.6 . .
C26 C27 H27 120.6 . .
O9 C28 C25 117.4(7) . .
O10 C28 O9 121.4(8) . .
O10 C28 C25 121.1(8) . .
N1 C29 H29 118.8 . .
N1 C29 C30 122.3(8) . .
C30 C29 H29 118.8 . .
C29 C30 H30 119.4 . .
C29 C30 C31 121.3(8) . .
C31 C30 H30 119.4 . .
N2 C31 C30 117.3(8) . .
N2 C31 C32 125.0(7) . .
C32 C31 C30 117.5(8) . .
C31 C32 H32 120.3 . .
C31 C32 C33 119.3(8) . .
C33 C32 H32 120.3 . .
N1 C33 C32 122.7(8) . .
N1 C33 H33 118.6 . .
C32 C33 H33 118.6 . .
N3 C34 N2 110.9(7) . .
O11 C34 N2 123.0(8) . .
O11 C34 N3 126.0(8) . .
N3 C35 C36 117.1(7) . .
N3 C35 C39 124.3(8) . .
C39 C35 C36 118.5(7) . .
C35 C36 H36 120.4 . .
C37 C36 C35 119.3(7) . .
C37 C36 H36 120.4 . .
N4 C37 C36 122.6(8) . .
N4 C37 H37 118.7 . .
C36 C37 H37 118.7 . .
N4 C38 H38 118.1 . .
N4 C38 C39 123.7(8) . .
C39 C38 H38 118.1 . .
C35 C39 H39 120.7 . .
C38 C39 C35 118.6(8) . .
C38 C39 H39 120.7 . .
N5 C40 H40 116.9 . .
N5 C40 C41 126.1(8) . .
C41 C40 H40 116.9 . .
C40 C41 H41 121.0 . .
C40 C41 C42 118.0(8) . .
C42 C41 H41 121.0 . .
N6 C42 C41 125.5(8) . .
N6 C42 C43 117.1(7) . .
C41 C42 C43 117.4(8) . .
C42 C43 H43 120.4 . .
C44 C43 C42 119.1(8) . .
C44 C43 H43 120.4 . .
N5 C44 H44 117.9 . .
C43 C44 N5 124.1(8) . .
C43 C44 H44 117.9 . .
N6 C45 N7 110.2(7) . .
O12 C45 N6 124.5(8) . .
O12 C45 N7 125.3(8) . .
N7 C46 C47 125.8(8) . .
N7 C46 C50 117.4(8) . .
C47 C46 C50 116.7(8) . .
C46 C47 H47 121.2 . .
C48 C47 C46 117.6(8) . .
C48 C47 H47 121.2 . .
N8 C48 C47 126.0(8) . .
N8 C48 H48 117.0 . .
C47 C48 H48 117.0 . .
N8 C49 H49 118.1 . .
C50 C49 N8 123.8(8) . .
C50 C49 H49 118.1 . .
C46 C50 H50 119.8 . .
C49 C50 C46 120.3(8) . .
C49 C50 H50 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.954(6) .
Zn1 N1 2.054(7) .
Zn1 N5 2.009(7) .
Zn1 O6 1.958(6) .
O1 C1 1.259(11) .
N1 C29 1.357(11) .
N1 C33 1.368(10) .
C1 O2 1.252(12) .
C1 C2 1.506(11) .
Zn2 O4 2.267(6) 1_344
Zn2 N4 2.042(6) 1_554
Zn2 O5 2.061(6) 1_344
Zn2 N8 2.086(7) 2_756
Zn2 O9 1.991(6) .
Zn2 C14 2.492(8) 1_344
N2 H2 0.8800 .
N2 C31 1.375(10) .
N2 C34 1.406(10) .
C2 C3 1.380(13) .
C2 C7 1.387(12) .
O3 C5 1.435(11) .
O3 C8 1.357(11) .
N3 H3 0.8800 .
N3 C34 1.374(11) .
N3 C35 1.388(10) .
C3 H3A 0.9500 .
C3 C4 1.389(12) .
O4 Zn2 2.267(6) 1_766
O4 C14 1.279(10) .
N4 Zn2 2.042(6) 1_556
N4 C37 1.355(10) .
N4 C38 1.366(11) .
C4 H4 0.9500 .
C4 C5 1.364(14) .
O5 Zn2 2.060(6) 1_766
O5 C14 1.270(11) .
N5 C40 1.334(11) .
N5 C44 1.365(11) .
C5 C6 1.349(15) .
O6 C15 1.282(11) .
N6 H6 0.8800 .
N6 C42 1.395(10) .
N6 C45 1.380(11) .
C6 H6A 0.9500 .
C6 C7 1.402(13) .
O7 C15 1.247(10) .
N7 H7 0.8800 .
N7 C45 1.387(11) .
N7 C46 1.376(11) .
C7 H7A 0.9500 .
O8 C19 1.409(12) .
O8 C22 1.373(12) .
N8 Zn2 2.086(7) 2_756
N8 C48 1.343(11) .
N8 C49 1.358(11) .
C8 C9 1.387(13) .
C8 C13 1.388(13) .
O9 C28 1.284(10) .
C9 H9 0.9500 .
C9 C10 1.409(12) .
O10 C28 1.253(10) .
C10 H10 0.9500 .
C10 C11 1.372(12) .
O11 C34 1.201(10) .
C11 C12 1.402(12) .
C11 C14 1.502(12) .
O12 C45 1.210(10) .
C12 H12 0.9500 .
C12 C13 1.356(13) .
C13 H13 0.9500 .
C14 Zn2 2.492(8) 1_766
C15 C16 1.496(12) .
C16 C17 1.410(13) .
C16 C21 1.357(14) .
C17 H17 0.9500 .
C17 C18 1.373(13) .
C18 H18 0.9500 .
C18 C19 1.343(16) .
C19 C20 1.392(17) .
C20 H20 0.9500 .
C20 C21 1.419(14) .
C21 H21 0.9500 .
C22 C23 1.390(17) .
C22 C27 1.399(16) .
C23 H23 0.9500 .
C23 C24 1.348(16) .
C24 H24 0.9500 .
C24 C25 1.415(14) .
C25 C26 1.370(13) .
C25 C28 1.486(13) .
C26 H26 0.9500 .
C26 C27 1.418(14) .
C27 H27 0.9500 .
C29 H29 0.9500 .
C29 C30 1.361(12) .
C30 H30 0.9500 .
C30 C31 1.385(11) .
C31 C32 1.380(12) .
C32 H32 0.9500 .
C32 C33 1.389(12) .
C33 H33 0.9500 .
C35 C36 1.411(12) .
C35 C39 1.398(12) .
C36 H36 0.9500 .
C36 C37 1.376(11) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C38 C39 1.370(11) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C40 C41 1.358(12) .
C41 H41 0.9500 .
C41 C42 1.403(11) .
C42 C43 1.415(11) .
C43 H43 0.9500 .
C43 C44 1.352(12) .
C44 H44 0.9500 .
C46 C47 1.411(12) .
C46 C50 1.418(12) .
C47 H47 0.9500 .
C47 C48 1.362(12) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C49 C50 1.338(13) .
C50 H50 0.9500 .
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 O1 C1 O2 -7.0(11) .
Zn1 O1 C1 C2 171.0(6) .
Zn1 N1 C29 C30 177.7(6) .
Zn1 N1 C33 C32 -177.4(6) .
Zn1 N5 C40 C41 -176.7(8) .
Zn1 N5 C44 C43 176.4(7) .
Zn1 O6 C15 O7 27.9(11) .
Zn1 O6 C15 C16 -153.3(6) .
O1 C1 C2 C3 -4.5(13) .
O1 C1 C2 C7 -178.2(8) .
N1 C29 C30 C31 1.1(13) .
C1 C2 C3 C4 -170.0(9) .
C1 C2 C7 C6 171.9(8) .
Zn2 O4 C14 O5 0.0(7) 1_766
Zn2 O4 C14 C11 179.8(7) 1_766
Zn2 N4 C37 C36 172.3(6) 1_556
Zn2 N4 C38 C39 -172.4(7) 1_556
Zn2 O5 C14 O4 0.0(8) 1_766
Zn2 O5 C14 C11 -179.8(7) 1_766
Zn2 N8 C48 C47 -175.5(7) 2_756
Zn2 N8 C49 C50 176.6(8) 2_756
Zn2 O9 C28 O10 -8.5(10) .
Zn2 O9 C28 C25 169.5(7) .
O2 C1 C2 C3 173.5(10) .
O2 C1 C2 C7 -0.2(13) .
N2 C31 C32 C33 178.4(8) .
C2 C3 C4 C5 -3.6(15) .
O3 C5 C6 C7 -170.5(8) .
O3 C8 C9 C10 176.1(8) .
O3 C8 C13 C12 -176.8(9) .
N3 C35 C36 C37 -177.9(8) .
N3 C35 C39 C38 178.0(8) .
C3 C2 C7 C6 -1.8(14) .
C3 C4 C5 O3 172.2(8) .
C3 C4 C5 C6 1.7(16) .
N4 C38 C39 C35 -1.3(14) .
C4 C5 C6 C7 0.1(15) .
N5 C40 C41 C42 0.4(15) .
C5 O3 C8 C9 24.6(14) .
C5 O3 C8 C13 -159.5(9) .
C5 C6 C7 C2 -0.1(14) .
O6 C15 C16 C17 -3.5(12) .
O6 C15 C16 C21 176.4(9) .
N6 C42 C43 C44 179.1(8) .
O7 C15 C16 C17 175.4(8) .
O7 C15 C16 C21 -4.7(13) .
N7 C46 C47 C48 -179.6(8) .
N7 C46 C50 C49 180.0(9) .
C7 C2 C3 C4 3.6(14) .
O8 C19 C20 C21 179.5(9) .
O8 C22 C23 C24 173.2(14) .
O8 C22 C27 C26 -174.1(12) .
N8 C49 C50 C46 -0.1(15) .
C8 O3 C5 C4 75.3(12) .
C8 O3 C5 C6 -113.7(10) .
C8 C9 C10 C11 1.1(13) .
C9 C8 C13 C12 -0.7(14) .
C9 C10 C11 C12 -2.0(13) .
C9 C10 C11 C14 -179.2(8) .
C10 C11 C12 C13 1.6(13) .
C10 C11 C14 O4 -167.2(8) .
C10 C11 C14 O5 12.6(12) .
C11 C12 C13 C8 -0.2(14) .
C12 C11 C14 O4 15.5(12) .
C12 C11 C14 O5 -164.6(8) .
C13 C8 C9 C10 0.3(13) .
C14 C11 C12 C13 178.8(8) .
C15 C16 C17 C18 -179.3(9) .
C15 C16 C21 C20 179.4(9) .
C16 C17 C18 C19 -1.6(15) .
C17 C16 C21 C20 -0.7(15) .
C17 C18 C19 O8 -179.4(9) .
C17 C18 C19 C20 2.4(16) .
C18 C19 C20 C21 -2.3(16) .
C19 O8 C22 C23 141.9(13) .
C19 O8 C22 C27 -41.6(19) .
C19 C20 C21 C16 1.4(16) .
C21 C16 C17 C18 0.8(14) .
C22 O8 C19 C18 -72.0(15) .
C22 O8 C19 C20 106.3(13) .
C22 C23 C24 C25 4(2) .
C23 C22 C27 C26 2(2) .
C23 C24 C25 C26 -3.5(19) .
C23 C24 C25 C28 175.7(12) .
C24 C25 C26 C27 2.6(17) .
C24 C25 C28 O9 -177.3(10) .
C24 C25 C28 O10 0.8(15) .
C25 C26 C27 C22 -2.0(18) .
C26 C25 C28 O9 2.0(14) .
C26 C25 C28 O10 180.0(9) .
C27 C22 C23 C24 -3(2) .
C28 C25 C26 C27 -176.6(10) .
C29 N1 C33 C32 0.8(12) .
C29 C30 C31 N2 -178.3(8) .
C29 C30 C31 C32 -2.1(13) .
C30 C31 C32 C33 2.5(12) .
C31 N2 C34 N3 174.0(8) .
C31 N2 C34 O11 -8.1(14) .
C31 C32 C33 N1 -1.9(13) .
C33 N1 C29 C30 -0.4(12) .
C34 N2 C31 C30 -177.2(8) .
C34 N2 C31 C32 6.9(14) .
C34 N3 C35 C36 175.4(8) .
C34 N3 C35 C39 -1.9(14) .
C35 N3 C34 N2 -167.7(8) .
C35 N3 C34 O11 14.4(15) .
C35 C36 C37 N4 0.8(13) .
C36 C35 C39 C38 0.7(13) .
C37 N4 C38 C39 1.6(13) .
C38 N4 C37 C36 -1.3(12) .
C39 C35 C36 C37 -0.5(13) .
C40 N5 C44 C43 -0.2(13) .
C40 C41 C42 N6 -179.3(8) .
C40 C41 C42 C43 -0.3(13) .
C41 C42 C43 C44 0.0(12) .
C42 N6 C45 N7 -178.8(8) .
C42 N6 C45 O12 0.5(14) .
C42 C43 C44 N5 0.2(13) .
C44 N5 C40 C41 -0.1(14) .
C45 N6 C42 C41 -7.6(13) .
C45 N6 C42 C43 173.4(8) .
C45 N7 C46 C47 5.8(14) .
C45 N7 C46 C50 -176.2(8) .
C46 N7 C45 N6 -176.5(8) .
C46 N7 C45 O12 4.2(15) .
C46 C47 C48 N8 -1.2(14) .
C47 C46 C50 C49 -1.9(14) .
C48 N8 C49 C50 1.4(14) .
C49 N8 C48 C47 -0.7(13) .
C50 C46 C47 C48 2.4(12) .
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 0.000 0.000 0.000 33 10
2 -0.048 0.437 0.500 1034 360
