#------------------------------------------------------------------------------
#$Date: 2017-02-16 02:25:51 +0200 (Thu, 16 Feb 2017) $
#$Revision: 192167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/52/4345210.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_4345210
loop_
_publ_author_name
'Razavi, Sayed Ali Akbar'
'Masoomi, Mohammad Yaser'
'Islamoglu, Timur'
'Morsali, Ali'
'Xu, Yan'
'Hupp, Joseph T.'
'Farha, Omar K.'
'Wang, Jun'
'Junk, Peter C.'
_publ_section_title
;
 Improvement of Methane-Framework Interaction by Controlling Pore Size and
 Functionality of Pillared MOFs.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02758
_journal_year                    2017
_chemical_formula_moiety         '0.25(C80 H52 N12 O20 Zn4)'
_chemical_formula_sum            'C20 H13 N3 O5 Zn'
_chemical_formula_weight         440.70
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.350(3)
_cell_length_b                   26.233(5)
_cell_length_c                   15.190(3)
_cell_measurement_reflns_used    61758
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      1.563
_cell_volume                     4864.7(18)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            61758
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.563
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
 Ref: Spek, A.L. (1990), Acta Cryst. A46, C-34;
 Spek, A.L. (2009), Acta Cryst. D65, 148-155
;
_refine_diff_density_max         3.823
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.0036(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8311
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.1024
_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)+(0.1331P)²+36.9356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2748
_refine_ls_wR_factor_ref         0.2859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6555
_reflns_number_total             8311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02758_si_002.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
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        4864.7(17)
_cod_database_code               4345210
_shelxl_version_number           2014/6
_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   0.969
_shelx_estimated_absorpt_t_min   0.903
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C37 \\sim C38 \\sim C36 \\sim C40 \\sim C39: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), 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), C37(H37), C38(H38), C39(H39), C40(H40)
;
_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
Zn1 Zn 0.64976(7) 0.74262(4) 0.61716(6) 0.0361(3) Uani 1 1 d . .
O1 O 0.6916(6) 0.7084(2) 0.8460(4) 0.0528(16) Uani 1 1 d . .
N1 N 0.5399(5) 0.7208(3) 0.5137(4) 0.0396(16) Uani 1 1 d . .
C1 C 0.6103(7) 0.6946(3) 0.7893(5) 0.0394(18) Uani 1 1 d . .
Zn2 Zn 0.81265(8) 0.75294(3) 0.82051(6) 0.0368(3) Uani 1 1 d . .
O2 O 0.5888(6) 0.7116(3) 0.7129(5) 0.077(3) Uani 1 1 d . .
N2 N 0.3319(5) 0.6631(4) 0.2097(5) 0.054(2) Uani 1 1 d . .
C2 C 0.5314(8) 0.6570(3) 0.8164(6) 0.047(2) Uani 1 1 d . U
O3 O 0.3105(6) 0.5529(3) 0.8933(7) 0.084(3) Uani 1 1 d . .
N3 N 0.2601(5) 0.6831(4) 0.1347(5) 0.060(2) Uani 1 1 d . .
C3 C 0.4701(7) 0.6259(4) 0.7550(6) 0.054(2) Uani 1 1 d . U
H3 H 0.4769 0.6289 0.6937 0.065 Uiso 1 1 calc R .
O4 O 0.2933(4) 0.3119(2) 0.8841(3) 0.0363(12) Uani 1 1 d . .
N4 N 0.2000(6) 0.6773(3) 0.3009(5) 0.052(2) Uani 1 1 d . .
C4 C 0.3981(7) 0.5899(4) 0.7816(8) 0.059(3) Uani 1 1 d . U
H4 H 0.3586 0.5677 0.7389 0.071 Uiso 1 1 calc R .
O5 O 0.4609(4) 0.3211(2) 0.8527(4) 0.0482(15) Uani 1 1 d . .
N5 N 0.1310(6) 0.6609(3) 0.2236(5) 0.052(2) Uani 1 1 d . .
C5 C 0.3850(10) 0.5868(4) 0.8680(8) 0.077(3) Uani 1 1 d . U
O6 O 0.7752(4) 0.6989(2) 0.5996(4) 0.0437(14) Uani 1 1 d . .
N6 N -0.0747(5) 0.7316(3) -0.0726(5) 0.0443(17) Uani 1 1 d . .
C6 C 0.4398(13) 0.6175(6) 0.9288(8) 0.113(5) Uani 1 1 d . U
H6 H 0.4253 0.6171 0.9884 0.136 Uiso 1 1 calc R .
O7 O 0.8790(4) 0.7224(2) 0.7250(4) 0.0465(14) Uani 1 1 d . .
C7 C 0.5200(12) 0.6507(5) 0.9033(7) 0.102(4) Uani 1 1 d . U
H7 H 0.5668 0.6688 0.9479 0.123 Uiso 1 1 calc R .
O8 O 1.1927(5) 0.5589(2) 0.5979(4) 0.0474(15) Uani 1 1 d . .
C8 C 0.3303(7) 0.5006(4) 0.8826(8) 0.066(3) Uani 1 1 d . U
O9 O 1.0748(4) 0.3330(2) 0.7079(4) 0.0437(14) Uani 1 1 d . .
C9 C 0.2452(7) 0.4686(3) 0.8901(6) 0.050(2) Uani 1 1 d . U
H9 H 0.1765 0.4822 0.8989 0.061 Uiso 1 1 calc R .
O10 O 1.2383(4) 0.32219(18) 0.6673(3) 0.0300(11) Uani 1 1 d . .
C10 C 0.2581(6) 0.4171(3) 0.8851(5) 0.0394(18) Uani 1 1 d . U
H10 H 0.1980 0.3954 0.8906 0.047 Uiso 1 1 calc R .
C11 C 0.3579(6) 0.3958(3) 0.8720(6) 0.043(2) Uani 1 1 d . U
C12 C 0.4435(8) 0.4292(4) 0.8619(9) 0.077(3) Uani 1 1 d . U
H12 H 0.5121 0.4160 0.8514 0.092 Uiso 1 1 calc R .
C13 C 0.4289(8) 0.4813(4) 0.8673(10) 0.089(4) Uani 1 1 d . U
H13 H 0.4872 0.5038 0.8602 0.107 Uiso 1 1 calc R .
C14 C 0.3727(6) 0.3398(3) 0.8676(5) 0.0376(18) Uani 1 1 d . .
C15 C 0.8619(6) 0.6974(3) 0.6539(5) 0.0344(16) Uani 1 1 d . .
C16 C 0.9519(7) 0.6633(3) 0.6333(6) 0.0429(19) Uani 1 1 d . U
C17 C 0.9385(8) 0.6317(4) 0.5637(6) 0.059(3) Uani 1 1 d . U
H17 H 0.8728 0.6330 0.5222 0.071 Uiso 1 1 calc R .
C18 C 1.0194(9) 0.5973(4) 0.5513(7) 0.070(3) Uani 1 1 d . U
H18 H 1.0095 0.5758 0.5004 0.084 Uiso 1 1 calc R .
C19 C 1.1110(7) 0.5936(3) 0.6096(6) 0.044(2) Uani 1 1 d . U
C20 C 1.1248(10) 0.6243(6) 0.6807(9) 0.111(5) Uani 1 1 d . U
H20 H 1.1910 0.6227 0.7217 0.134 Uiso 1 1 calc R .
C21 C 1.0439(10) 0.6583(6) 0.6954(9) 0.108(5) Uani 1 1 d . U
H21 H 1.0522 0.6782 0.7483 0.129 Uiso 1 1 calc R .
C22 C 1.1790(6) 0.5086(3) 0.6212(5) 0.0349(17) Uani 1 1 d . .
C23 C 1.2609(6) 0.4759(3) 0.6050(6) 0.0398(18) Uani 1 1 d . .
H23 H 1.3208 0.4884 0.5786 0.048 Uiso 1 1 calc R .
C24 C 1.2559(6) 0.4251(3) 0.6269(5) 0.0319(16) Uani 1 1 d . .
H24 H 1.3135 0.4027 0.6175 0.038 Uiso 1 1 calc R .
C25 C 1.1663(6) 0.4063(3) 0.6630(5) 0.0302(15) Uani 1 1 d . .
C26 C 1.0861(6) 0.4398(3) 0.6802(6) 0.045(2) Uani 1 1 d . .
H26 H 1.0263 0.4277 0.7069 0.054 Uiso 1 1 calc R .
C27 C 1.0921(7) 0.4913(3) 0.6586(6) 0.045(2) Uani 1 1 d . .
H27 H 1.0361 0.5142 0.6698 0.053 Uiso 1 1 calc R .
C28 C 1.1566(6) 0.3508(3) 0.6802(5) 0.0317(16) Uani 1 1 d . .
C29 C 0.5695(6) 0.7020(3) 0.4379(5) 0.0320(16) Uani 1 1 d . .
H29 H 0.6454 0.6980 0.4355 0.038 Uiso 1 1 calc R .
C30 C 0.4981(6) 0.6886(3) 0.3656(6) 0.0399(19) Uani 1 1 d . .
H30 H 0.5252 0.6776 0.3135 0.048 Uiso 1 1 calc R .
C31 C 0.3850(6) 0.6907(4) 0.3655(6) 0.049(2) Uani 1 1 d . .
C32 C 0.3531(7) 0.7064(5) 0.4464(7) 0.076(4) Uani 1 1 d . .
H32 H 0.2778 0.7056 0.4528 0.091 Uiso 1 1 calc R .
C33 C 0.4307(7) 0.7231(5) 0.5179(7) 0.070(3) Uani 1 1 d . .
H33 H 0.4065 0.7362 0.5699 0.084 Uiso 1 1 calc R .
C34 C 0.3024(6) 0.6768(4) 0.2921(6) 0.051(2) Uani 1 1 d . .
C35 C 0.1602(7) 0.6804(4) 0.1458(6) 0.054(2) Uani 1 1 d . .
C36 C 0.0753(7) 0.6988(4) 0.0713(6) 0.055(2) Uani 1 1 d . U
C37 C 0.1064(8) 0.7215(6) -0.0048(7) 0.087(4) Uani 1 1 d . U
H37 H 0.1820 0.7259 -0.0084 0.104 Uiso 1 1 calc R .
C38 C 0.0311(8) 0.7370(5) -0.0726(7) 0.076(3) Uani 1 1 d . U
H38 H 0.0553 0.7526 -0.1226 0.091 Uiso 1 1 calc R .
C39 C -0.1084(6) 0.7103(3) -0.0015(5) 0.0373(17) Uani 1 1 d . U
H39 H -0.1848 0.7059 -0.0018 0.045 Uiso 1 1 calc R .
C40 C -0.0365(6) 0.6942(3) 0.0728(5) 0.0377(17) Uani 1 1 d . U
H40 H -0.0632 0.6804 0.1233 0.045 Uiso 1 1 calc R .
H5 H 0.062(6) 0.666(3) 0.226(4) 0.017(17) Uiso 1 1 d . .
H2 H 0.400(8) 0.678(3) 0.212(6) 0.05(3) Uiso 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
N1 Zn1 C14 106.5(3) . 2_656
O2 Zn1 N1 100.2(3) . .
O2 Zn1 O4 125.9(3) . 2_656
O2 Zn1 O6 105.2(3) . .
O2 Zn1 C14 107.0(3) . 2_656
O4 Zn1 N1 117.6(3) 2_656 .
O4 Zn1 O6 104.4(2) 2_656 .
O4 Zn1 C14 28.7(2) 2_656 2_656
O6 Zn1 N1 100.4(2) . .
O6 Zn1 C14 133.0(2) . 2_656
C1 O1 Zn2 125.3(5) . .
C29 N1 Zn1 122.3(5) . .
C29 N1 C33 116.9(7) . .
C33 N1 Zn1 120.7(6) . .
O1 C1 C2 119.0(7) . .
O2 C1 O1 124.7(8) . .
O2 C1 C2 116.2(8) . .
O1 Zn2 N6 97.2(3) . 1_656
O1 Zn2 C28 134.4(3) . 2_756
N6 Zn2 C28 101.0(3) 1_656 2_756
O7 Zn2 O1 108.6(3) . .
O7 Zn2 N6 99.6(2) . 1_656
O7 Zn2 C28 109.1(3) . 2_756
O10 Zn2 O1 105.6(2) 2_756 .
O10 Zn2 N6 111.8(2) 2_756 1_656
O10 Zn2 O7 129.6(2) 2_756 .
O10 Zn2 C28 28.8(2) 2_756 2_756
C1 O2 Zn1 144.4(6) . .
N3 N2 H2 110(6) . .
C34 N2 N3 113.8(7) . .
C34 N2 H2 102(6) . .
C3 C2 C1 121.5(8) . .
C7 C2 C1 121.2(8) . .
C7 C2 C3 117.3(9) . .
C5 O3 C8 117.6(10) . .
C35 N3 N2 111.7(7) . .
C2 C3 H3 119.6 . .
C2 C3 C4 120.9(9) . .
C4 C3 H3 119.6 . .
C14 O4 Zn1 104.1(5) . 2_646
C34 N4 N5 112.9(7) . .
C3 C4 H4 120.1 . .
C5 C4 C3 119.8(9) . .
C5 C4 H4 120.1 . .
N4 N5 H5 113(5) . .
C35 N5 N4 113.3(7) . .
C35 N5 H5 111(5) . .
C4 C5 O3 119.7(10) . .
C6 C5 O3 119.2(12) . .
C6 C5 C4 121.1(10) . .
C15 O6 Zn1 122.7(5) . .
C38 N6 Zn2 121.8(6) . 1_454
C38 N6 C39 118.4(8) . .
C39 N6 Zn2 119.8(5) . 1_454
C5 C6 H6 120.5 . .
C5 C6 C7 119.1(13) . .
C7 C6 H6 120.5 . .
C15 O7 Zn2 145.4(5) . .
C2 C7 C6 121.3(10) . .
C2 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C22 O8 C19 118.2(7) . .
C9 C8 O3 116.2(10) . .
C9 C8 C13 120.2(10) . .
C13 C8 O3 123.6(8) . .
C8 C9 H9 119.7 . .
C10 C9 C8 120.5(9) . .
C10 C9 H9 119.7 . .
C28 O10 Zn2 104.9(4) . 2_746
C9 C10 H10 119.4 . .
C9 C10 C11 121.2(7) . .
C11 C10 H10 119.4 . .
C10 C11 C12 117.6(9) . .
C10 C11 C14 121.4(7) . .
C12 C11 C14 121.0(8) . .
C11 C12 H12 119.8 . .
C13 C12 C11 120.3(10) . .
C13 C12 H12 119.8 . .
C8 C13 C12 120.1(9) . .
C8 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
O4 C14 Zn1 47.2(4) . 2_646
O4 C14 C11 117.1(7) . .
O5 C14 Zn1 74.7(5) . 2_646
O5 C14 O4 121.8(8) . .
O5 C14 C11 121.0(7) . .
C11 C14 Zn1 163.7(5) . 2_646
O6 C15 O7 124.6(7) . .
O6 C15 C16 118.1(7) . .
O7 C15 C16 117.3(7) . .
C17 C16 C15 122.0(7) . .
C17 C16 C21 118.5(8) . .
C21 C16 C15 118.6(8) . .
C16 C17 H17 119.7 . .
C16 C17 C18 120.6(9) . .
C18 C17 H17 119.7 . .
C17 C18 H18 119.4 . .
C19 C18 C17 121.1(9) . .
C19 C18 H18 119.4 . .
C18 C19 O8 121.6(8) . .
C18 C19 C20 119.1(8) . .
C20 C19 O8 119.4(8) . .
C19 C20 H20 119.6 . .
C19 C20 C21 120.7(9) . .
C21 C20 H20 119.6 . .
C16 C21 C20 119.7(9) . .
C16 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C23 C22 O8 115.2(7) . .
C27 C22 O8 123.9(7) . .
C27 C22 C23 120.9(7) . .
C22 C23 H23 120.1 . .
C22 C23 C24 119.8(7) . .
C24 C23 H23 120.1 . .
C23 C24 H24 119.9 . .
C23 C24 C25 120.2(6) . .
C25 C24 H24 119.9 . .
C24 C25 C28 120.1(6) . .
C26 C25 C24 119.0(7) . .
C26 C25 C28 120.8(7) . .
C25 C26 H26 119.7 . .
C25 C26 C27 120.5(8) . .
C27 C26 H26 119.7 . .
C22 C27 C26 119.5(7) . .
C22 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
O9 C28 Zn2 75.9(4) . 2_746
O9 C28 O10 121.6(7) . .
O9 C28 C25 121.2(6) . .
O10 C28 Zn2 46.3(3) . 2_746
O10 C28 C25 117.1(6) . .
C25 C28 Zn2 162.2(5) . 2_746
N1 C29 H29 117.9 . .
C30 C29 N1 124.1(7) . .
C30 C29 H29 117.9 . .
C29 C30 H30 119.3 . .
C29 C30 C31 121.5(8) . .
C31 C30 H30 119.3 . .
C30 C31 C32 115.0(8) . .
C30 C31 C34 125.6(8) . .
C32 C31 C34 119.4(7) . .
C31 C32 H32 119.4 . .
C33 C32 C31 121.2(8) . .
C33 C32 H32 119.4 . .
N1 C33 C32 121.0(8) . .
N1 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
N2 C34 C31 120.5(7) . .
N4 C34 N2 119.0(8) . .
N4 C34 C31 120.5(8) . .
N3 C35 N5 121.2(8) . .
N3 C35 C36 117.5(8) . .
N5 C35 C36 121.4(7) . .
C37 C36 C35 120.7(8) . .
C40 C36 C35 122.7(7) . .
C40 C36 C37 116.6(8) . .
C36 C37 H37 119.5 . .
C38 C37 C36 121.0(9) . .
C38 C37 H37 119.5 . .
N6 C38 C37 122.8(9) . .
N6 C38 H38 118.6 . .
C37 C38 H38 118.6 . .
N6 C39 H39 118.5 . .
N6 C39 C40 122.9(7) . .
C40 C39 H39 118.5 . .
C36 C40 C39 118.2(7) . .
C36 C40 H40 120.9 . .
C39 C40 H40 120.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.998(7) .
Zn1 O2 1.918(6) .
Zn1 O4 1.950(6) 2_656
Zn1 O6 1.977(5) .
Zn1 C14 2.579(8) 2_656
O1 C1 1.272(10) .
O1 Zn2 1.981(6) .
N1 C29 1.353(10) .
N1 C33 1.361(10) .
C1 O2 1.234(10) .
C1 C2 1.488(12) .
Zn2 N6 2.050(8) 1_656
Zn2 O7 1.944(6) .
Zn2 O10 1.940(5) 2_756
Zn2 C28 2.596(8) 2_756
N2 N3 1.434(10) .
N2 C34 1.402(11) .
N2 H2 0.91(10) .
C2 C3 1.378(12) .
C2 C7 1.359(14) .
O3 C5 1.377(12) .
O3 C8 1.408(13) .
N3 C35 1.273(11) .
C3 H3 0.9500 .
C3 C4 1.397(14) .
O4 Zn1 1.950(6) 2_646
O4 C14 1.278(9) .
N4 N5 1.409(11) .
N4 C34 1.293(10) .
C4 H4 0.9500 .
C4 C5 1.349(16) .
O5 C14 1.246(10) .
N5 C35 1.383(11) .
N5 H5 0.86(7) .
C5 C6 1.330(16) .
O6 C15 1.249(9) .
N6 Zn2 2.050(8) 1_454
N6 C38 1.315(11) .
N6 C39 1.337(10) .
C6 H6 0.9500 .
C6 C7 1.416(15) .
O7 C15 1.255(9) .
C7 H7 0.9500 .
O8 C19 1.391(9) .
O8 C22 1.384(9) .
C8 C9 1.362(11) .
C8 C13 1.371(17) .
O9 C28 1.244(9) .
C9 H9 0.9500 .
C9 C10 1.363(12) .
O10 Zn2 1.941(5) 2_746
O10 C28 1.296(8) .
C10 H10 0.9500 .
C10 C11 1.395(12) .
C11 C12 1.399(11) .
C11 C14 1.482(12) .
C12 H12 0.9500 .
C12 C13 1.382(16) .
C13 H13 0.9500 .
C14 Zn1 2.579(8) 2_646
C15 C16 1.496(10) .
C16 C17 1.333(12) .
C16 C21 1.369(13) .
C17 H17 0.9500 .
C17 C18 1.381(12) .
C18 H18 0.9500 .
C18 C19 1.329(13) .
C19 C20 1.338(13) .
C20 H20 0.9500 .
C20 C21 1.383(14) .
C21 H21 0.9500 .
C22 C23 1.376(10) .
C22 C27 1.365(12) .
C23 H23 0.9500 .
C23 C24 1.378(11) .
C24 H24 0.9500 .
C24 C25 1.397(10) .
C25 C26 1.377(10) .
C25 C28 1.488(10) .
C26 H26 0.9500 .
C26 C27 1.394(12) .
C27 H27 0.9500 .
C28 Zn2 2.596(8) 2_746
C29 H29 0.9500 .
C29 C30 1.347(11) .
C30 H30 0.9500 .
C30 C31 1.397(10) .
C31 C32 1.407(13) .
C31 C34 1.440(12) .
C32 H32 0.9500 .
C32 C33 1.406(14) .
C33 H33 0.9500 .
C35 C36 1.503(12) .
C36 C37 1.404(12) .
C36 C40 1.389(11) .
C37 H37 0.9500 .
C37 C38 1.341(15) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C39 C40 1.392(11) .
C40 H40 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
_geom_torsion_site_symmetry_4
Zn1 N1 C29 C30 -177.4(6) . .
Zn1 N1 C33 C32 -178.0(10) . .
Zn1 O4 C14 O5 2.0(8) 2_646 .
Zn1 O4 C14 C11 -174.7(5) 2_646 .
Zn1 O6 C15 O7 0.8(11) . .
Zn1 O6 C15 C16 -179.4(6) . .
O1 C1 O2 Zn1 25.8(19) . .
O1 C1 C2 C3 -154.0(9) . .
O1 C1 C2 C7 23.4(15) . .
N1 C29 C30 C31 -3.6(13) . .
C1 C2 C3 C4 178.5(8) . .
C1 C2 C7 C6 175.6(13) . .
Zn2 O1 C1 O2 -8.7(13) . .
Zn2 O1 C1 C2 174.2(6) . .
Zn2 N6 C38 C37 -177.3(11) 1_454 .
Zn2 N6 C39 C40 179.1(6) 1_454 .
Zn2 O7 C15 O6 30.1(15) . .
Zn2 O7 C15 C16 -149.7(8) . .
Zn2 O10 C28 O9 9.7(8) 2_746 .
Zn2 O10 C28 C25 -172.1(5) 2_746 .
O2 C1 C2 C3 28.6(13) . .
O2 C1 C2 C7 -154.0(12) . .
N2 N3 C35 N5 1.3(15) . .
N2 N3 C35 C36 -178.5(9) . .
C2 C1 O2 Zn1 -156.9(11) . .
C2 C3 C4 C5 2.6(16) . .
O3 C5 C6 C7 177.0(13) . .
O3 C8 C9 C10 -176.8(9) . .
O3 C8 C13 C12 176.8(12) . .
N3 N2 C34 N4 39.9(13) . .
N3 N2 C34 C31 -139.5(9) . .
N3 C35 C36 C37 -4.3(18) . .
N3 C35 C36 C40 175.0(10) . .
C3 C2 C7 C6 -7(2) . .
C3 C4 C5 O3 177.2(9) . .
C3 C4 C5 C6 0(2) . .
N4 N5 C35 N3 41.6(14) . .
N4 N5 C35 C36 -138.7(10) . .
C4 C5 C6 C7 -6(2) . .
N5 N4 C34 N2 2.8(13) . .
N5 N4 C34 C31 -177.9(9) . .
N5 C35 C36 C37 175.9(12) . .
N5 C35 C36 C40 -4.8(17) . .
C5 O3 C8 C9 -166.6(10) . .
C5 O3 C8 C13 14.6(17) . .
C5 C6 C7 C2 9(3) . .
O6 C15 C16 C17 -5.9(13) . .
O6 C15 C16 C21 -175.1(11) . .
N6 C39 C40 C36 -2.5(13) . .
O7 C15 C16 C17 173.9(9) . .
O7 C15 C16 C21 4.6(15) . .
C7 C2 C3 C4 1.0(16) . .
O8 C19 C20 C21 -178.3(14) . .
O8 C22 C23 C24 179.1(7) . .
O8 C22 C27 C26 -179.6(8) . .
C8 O3 C5 C4 64.5(14) . .
C8 O3 C5 C6 -118.1(15) . .
C8 C9 C10 C11 -0.2(14) . .
C9 C8 C13 C12 -2(2) . .
C9 C10 C11 C12 -1.5(13) . .
C9 C10 C11 C14 179.2(8) . .
C10 C11 C12 C13 1.5(17) . .
C10 C11 C14 Zn1 -20(2) . 2_646
C10 C11 C14 O4 -5.9(11) . .
C10 C11 C14 O5 177.4(8) . .
C11 C12 C13 C8 0(2) . .
C12 C11 C14 Zn1 160.9(16) . 2_646
C12 C11 C14 O4 174.9(9) . .
C12 C11 C14 O5 -1.8(13) . .
C13 C8 C9 C10 2.0(16) . .
C14 C11 C12 C13 -179.2(10) . .
C15 C16 C17 C18 -173.7(10) . .
C15 C16 C21 C20 175.4(14) . .
C16 C17 C18 C19 2.0(19) . .
C17 C16 C21 C20 6(2) . .
C17 C18 C19 O8 179.7(10) . .
C17 C18 C19 C20 -1(2) . .
C18 C19 C20 C21 2(2) . .
C19 O8 C22 C23 177.7(7) . .
C19 O8 C22 C27 -2.9(12) . .
C19 C20 C21 C16 -5(3) . .
C21 C16 C17 C18 -4.5(18) . .
C22 O8 C19 C18 -79.8(12) . .
C22 O8 C19 C20 100.6(13) . .
C22 C23 C24 C25 2.0(12) . .
C23 C22 C27 C26 -0.3(13) . .
C23 C24 C25 C26 -3.1(12) . .
C23 C24 C25 C28 175.2(7) . .
C24 C25 C26 C27 2.5(13) . .
C24 C25 C28 Zn2 -13(2) . 2_746
C24 C25 C28 O9 -176.2(7) . .
C24 C25 C28 O10 5.6(11) . .
C25 C26 C27 C22 -0.9(13) . .
C26 C25 C28 Zn2 164.9(14) . 2_746
C26 C25 C28 O9 2.1(12) . .
C26 C25 C28 O10 -176.1(7) . .
C27 C22 C23 C24 -0.3(13) . .
C28 C25 C26 C27 -175.8(8) . .
C29 N1 C33 C32 0.3(17) . .
C29 C30 C31 C32 -1.5(14) . .
C29 C30 C31 C34 -179.4(9) . .
C30 C31 C32 C33 5.8(18) . .
C30 C31 C34 N2 -4.9(16) . .
C30 C31 C34 N4 175.8(10) . .
C31 C32 C33 N1 -5(2) . .
C32 C31 C34 N2 177.4(10) . .
C32 C31 C34 N4 -1.9(16) . .
C33 N1 C29 C30 4.2(13) . .
C34 N2 N3 C35 -41.1(13) . .
C34 N4 N5 C35 -42.4(12) . .
C34 C31 C32 C33 -176.2(12) . .
C35 C36 C37 C38 178.5(13) . .
C35 C36 C40 C39 -176.9(9) . .
C36 C37 C38 N6 -1(2) . .
C37 C36 C40 C39 2.4(15) . .
C38 N6 C39 C40 0.8(14) . .
C39 N6 C38 C37 0.9(19) . .
C40 C36 C37 C38 -1(2) . .
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 -0.032 0.000 0.468 767 226
2 0.024 0.500 0.024 767 226
