#------------------------------------------------------------------------------
#$Date: 2017-02-15 13:03:05 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/01/1520106.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_1520106
loop_
_publ_author_name
'Kelong Zhu'
'Christopher A. O'Keefe'
'V. Nicholas Vukotic'
'Robert W. Schurko'
'Stephen J. Loeb'
_publ_section_title
;
 A molecular shuttle that operates inside a metal-organic framework
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              514
_journal_page_last               519
_journal_paper_doi               10.1038/nchem.2258
_journal_volume                  7
_journal_year                    2015
_chemical_formula_moiety         'C192 H177 N12 O50 Zn8''B3 F12''C32 H96 O16'
_chemical_formula_sum            'C224 H273 B3 F12 N12 O66 Zn8'
_chemical_formula_weight         4972.92
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   33.030(4)
_cell_length_b                   33.030(4)
_cell_length_c                   28.099(4)
_cell_measurement_reflns_used    235
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.257
_cell_measurement_theta_min      2.136
_cell_volume                     26548(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.794
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_laue_measured_fraction_full 0.794
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            73402
_diffrn_reflns_point_group_measured_fraction_full 0.792
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.257
_diffrn_reflns_theta_min         2.136
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_description       block
_exptl_crystal_F_000             7776
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
 The unit cell was calculated to contain 3 BF4 anions
 which could not be located and an estimated 48 molecules
 of ethanol. These were treated as a diffuse 
 contribution to the overall scattering without specific
 atom positions by SQUEEZE/PLATON
;
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 1988 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.079(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8490
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0782
_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)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2814
_reflns_Friedel_coverage         0.887
_reflns_friedel_fraction_full    0.790
_reflns_friedel_fraction_max     0.999
_reflns_number_gt                5182
_reflns_number_total             8490
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2258-s3.cif
_cod_data_source_block           UWDM4_BF4
_cod_original_cell_volume        26549(7)
_cod_database_code               1520106
_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_min   0.861
_shelx_estimated_absorpt_t_max   0.954
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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 0.6667 0.3333 -0.02709(7) 0.0661(6) Uani 1 3 d S T P . .
Zn2 Zn 0.60366(4) 0.30586(5) 0.06652(5) 0.0859(5) Uani 1 1 d . . . . .
O1 O 0.6901(3) 0.3954(2) -0.0552(3) 0.086(2) Uani 1 1 d . . . . .
O2 O 0.9165(5) 0.9122(5) -0.2399(6) 0.179(7) Uani 1 1 d . . . . .
O3 O 0.7245(5) 0.4358(3) 0.0091(4) 0.128(4) Uani 1 1 d . . . . .
O4 O 0.9844(6) 0.9055(4) -0.2434(6) 0.159(6) Uani 1 1 d . . . . .
O5 O 0.6667 0.3333 0.0411(4) 0.065(2) Uani 1 3 d S T P . .
N1 N 0.7554(4) 0.6475(3) -0.0740(4) 0.100(3) Uani 1 1 d . . . . .
H1A H 0.7363 0.6239 -0.0558 0.120 Uiso 1 1 calc R U . . .
N2 N 0.7927(4) 0.7180(4) -0.1047(5) 0.107(4) Uani 1 1 d . . . . .
H2A H 0.8031 0.7479 -0.1096 0.128 Uiso 1 1 calc R U . . .
C1 C 0.7140(5) 0.4322(4) -0.0321(6) 0.091(4) Uani 1 1 d . . . . .
C2 C 0.7304(4) 0.4772(2) -0.0598(4) 0.114(5) Uani 1 1 d G . . . .
C3 C 0.7538(4) 0.5189(3) -0.0346(4) 0.130(5) Uani 1 1 d G . . . .
H3A H 0.7584 0.5185 -0.0013 0.156 Uiso 1 1 calc R U . . .
C4 C 0.7704(4) 0.5613(2) -0.0582(4) 0.143(7) Uani 1 1 d G . . . .
H4A H 0.7864 0.5899 -0.0410 0.171 Uiso 1 1 calc R U . . .
C5 C 0.7637(4) 0.5620(3) -0.1070(4) 0.145(8) Uani 1 1 d G . . . .
C6 C 0.7402(5) 0.5203(4) -0.1321(3) 0.154(8) Uani 1 1 d G . . . .
H6A H 0.7356 0.5207 -0.1655 0.184 Uiso 1 1 calc R U . . .
C7 C 0.7236(4) 0.4779(3) -0.1085(4) 0.118(6) Uani 1 1 d G . . . .
H7A H 0.7076 0.4493 -0.1257 0.141 Uiso 1 1 calc R U . . .
C8 C 0.7850(5) 0.6098(3) -0.1302(5) 0.157(8) Uani 1 1 d G . . . .
C9 C 0.7808(4) 0.6458(3) -0.1096(4) 0.125(6) Uani 1 1 d G . . . .
C10 C 0.8029(5) 0.6900(3) -0.1302(5) 0.138(7) Uani 1 1 d G . . . .
C11 C 0.8291(6) 0.6982(3) -0.1714(6) 0.227(16) Uani 1 1 d G . . . .
C12 C 0.8333(7) 0.6622(4) -0.1921(5) 0.228(14) Uani 1 1 d G . . . .
H12A H 0.8512 0.6678 -0.2202 0.274 Uiso 1 1 calc R U . . .
C13 C 0.8112(6) 0.6180(4) -0.1714(5) 0.188(10) Uani 1 1 d G . . . .
H13A H 0.8141 0.5934 -0.1855 0.226 Uiso 1 1 calc R U . . .
C14 C 0.8561(5) 0.7470(3) -0.1946(7) 0.207(13) Uani 1 1 d G . . . .
C15 C 0.9029(5) 0.7650(4) -0.2066(8) 0.27(2) Uani 1 1 d G . . . .
H15A H 0.9167 0.7458 -0.2043 0.324 Uiso 1 1 calc R U . . .
C16 C 0.9294(5) 0.8111(4) -0.2218(7) 0.238(16) Uani 1 1 d G . . . .
H16A H 0.9613 0.8234 -0.2300 0.286 Uiso 1 1 calc R U . . .
C17 C 0.9091(6) 0.8391(3) -0.2251(6) 0.217(15) Uani 1 1 d G . . . .
C18 C 0.8624(6) 0.8211(4) -0.2132(6) 0.188(11) Uani 1 1 d G . . . .
H18A H 0.8486 0.8403 -0.2154 0.225 Uiso 1 1 calc R U . . .
C19 C 0.8359(4) 0.7751(4) -0.1979(6) 0.185(10) Uani 1 1 d G . . . .
H19A H 0.8039 0.7627 -0.1898 0.222 Uiso 1 1 calc R U . . .
C20 C 0.9418(10) 0.8901(6) -0.2422(11) 0.203(11) Uani 1 1 d . . . . .
C21 C 0.7640(6) 0.6915(5) -0.0708(7) 0.119(6) Uani 1 1 d . . . . .
C22 C 0.7441(5) 0.7080(5) -0.0338(6) 0.096(4) Uani 1 1 d . . . . .
C23 C 0.6999(5) 0.6824(5) -0.0168(6) 0.114(5) Uani 1 1 d . . . . .
H23A H 0.6805 0.6515 -0.0283 0.137 Uiso 1 1 calc R U . . .
C24 C 0.7696(6) 0.7550(6) -0.0174(8) 0.165(9) Uani 1 1 d . . . . .
H24A H 0.7982 0.7762 -0.0326 0.198 Uiso 1 1 calc R U . . .
O6 O 0.5166(14) 0.4854(16) 0.3310(10) 0.25(2) Uani 0.5 1 d D . P A -1
O7 O 0.5326(8) 0.5823(9) 0.3580(10) 0.153(8) Uani 0.5 1 d D U P A -1
O8 O 0.5621(7) 0.6581(6) 0.3037(7) 0.130(6) Uani 0.5 1 d D U P A -1
O9 O 0.5823(11) 0.6691(12) 0.1985(11) 0.195(11) Uani 0.5 1 d D U P A -1
O10 O 0.6801(15) 0.664(2) 0.1506(16) 0.276(17) Uani 0.5 1 d D U P A -1
O11 O 0.7193(13) 0.5953(14) 0.2190(13) 0.239(13) Uani 0.5 1 d D U P A -1
O12 O 0.6552(11) 0.5061(11) 0.2278(10) 0.180(9) Uani 0.5 1 d D U P A -1
O13 O 0.5652(16) 0.4456(15) 0.2827(14) 0.250(15) Uani 0.5 1 d D U P A -1
C25 C 0.5040(15) 0.5001(12) 0.3713(17) 0.196(15) Uani 0.5 1 d D U P A -1
H25A H 0.5011 0.4787 0.3975 0.236 Uiso 0.5 1 calc R U P A -1
H25B H 0.4725 0.4956 0.3658 0.236 Uiso 0.5 1 calc R U P A -1
C26 C 0.5347(15) 0.5494(12) 0.3890(14) 0.181(13) Uani 0.5 1 d D U P A -1
H26A H 0.5244 0.5525 0.4213 0.217 Uiso 0.5 1 calc R U P A -1
H26B H 0.5674 0.5561 0.3913 0.217 Uiso 0.5 1 calc R U P A -1
C27 C 0.5528(12) 0.6271(10) 0.3786(11) 0.165(9) Uani 0.5 1 d D U P A -1
H27A H 0.5869 0.6400 0.3825 0.198 Uiso 0.5 1 calc R U P A -1
H27B H 0.5390 0.6250 0.4104 0.198 Uiso 0.5 1 calc R U P A -1
C28 C 0.5442(11) 0.6581(11) 0.3478(10) 0.156(9) Uani 0.5 1 d D U P A -1
H28A H 0.5102 0.6465 0.3455 0.187 Uiso 0.5 1 calc R U P A -1
H28B H 0.5597 0.6901 0.3610 0.187 Uiso 0.5 1 calc R U P A -1
C29 C 0.5560(15) 0.6876(12) 0.2717(11) 0.177(11) Uani 0.5 1 d D U P A -1
H29A H 0.5591 0.7148 0.2896 0.213 Uiso 0.5 1 calc R U P A -1
H29B H 0.5237 0.6703 0.2591 0.213 Uiso 0.5 1 calc R U P A -1
C30 C 0.5885(15) 0.7048(13) 0.2313(13) 0.198(12) Uani 0.5 1 d D U P A -1
H30A H 0.5845 0.7287 0.2141 0.238 Uiso 0.5 1 calc R U P A -1
H30B H 0.6210 0.7202 0.2436 0.238 Uiso 0.5 1 calc R U P A -1
C31 C 0.6161(17) 0.685(2) 0.1603(16) 0.259(18) Uani 0.5 1 d D U P A -1
H31A H 0.6180 0.7130 0.1464 0.311 Uiso 0.5 1 calc R U P A -1
H31B H 0.6033 0.6602 0.1353 0.311 Uiso 0.5 1 calc R U P A -1
C32 C 0.6645(15) 0.6953(17) 0.171(2) 0.257(17) Uani 0.5 1 d D U P A -1
H32A H 0.6861 0.7273 0.1590 0.308 Uiso 0.5 1 calc R U P A -1
H32B H 0.6681 0.6956 0.2055 0.308 Uiso 0.5 1 calc R U P A -1
C33 C 0.6964(17) 0.6462(18) 0.1871(17) 0.236(16) Uani 0.5 1 d D U P A -1
H33A H 0.6775 0.6423 0.2159 0.283 Uiso 0.5 1 calc R U P A -1
H33B H 0.7290 0.6704 0.1946 0.283 Uiso 0.5 1 calc R U P A -1
C34 C 0.6962(14) 0.6017(18) 0.1796(16) 0.232(16) Uani 0.5 1 d D U P A -1
H34A H 0.6637 0.5754 0.1774 0.278 Uiso 0.5 1 calc R U P A -1
H34B H 0.7127 0.6031 0.1497 0.278 Uiso 0.5 1 calc R U P A -1
C35 C 0.7363(16) 0.5636(17) 0.215(2) 0.260(16) Uani 0.5 1 d D U P A -1
H35A H 0.7685 0.5773 0.2273 0.312 Uiso 0.5 1 calc R U P A -1
H35B H 0.7357 0.5541 0.1812 0.312 Uiso 0.5 1 calc R U P A -1
C36 C 0.7029(13) 0.5240(15) 0.2440(19) 0.234(15) Uani 0.5 1 d D U P A -1
H36A H 0.7107 0.4987 0.2425 0.281 Uiso 0.5 1 calc R U P A -1
H36B H 0.7055 0.5342 0.2775 0.281 Uiso 0.5 1 calc R U P A -1
C37 C 0.6351(14) 0.4578(13) 0.2367(18) 0.219(16) Uani 0.5 1 d D U P A -1
H37A H 0.6499 0.4537 0.2655 0.263 Uiso 0.5 1 calc R U P A -1
H37B H 0.6427 0.4435 0.2097 0.263 Uiso 0.5 1 calc R U P A -1
C38 C 0.5839(15) 0.4320(17) 0.2436(19) 0.251(18) Uani 0.5 1 d D U P A -1
H38A H 0.5693 0.4349 0.2140 0.301 Uiso 0.5 1 calc R U P A -1
H38B H 0.5739 0.3985 0.2476 0.301 Uiso 0.5 1 calc R U P A -1
C39 C 0.5180(18) 0.435(2) 0.2733(19) 0.26(2) Uani 0.5 1 d D U P A -1
H39A H 0.5002 0.4021 0.2611 0.313 Uiso 0.5 1 calc R U P A -1
H39B H 0.5185 0.4555 0.2478 0.313 Uiso 0.5 1 calc R U P A -1
C40 C 0.493(2) 0.4388(15) 0.315(2) 0.26(3) Uani 0.5 1 d D U P A -1
H40A H 0.4603 0.4297 0.3059 0.313 Uiso 0.5 1 calc R U P A -1
H40B H 0.4913 0.4177 0.3408 0.313 Uiso 0.5 1 calc R U P A -1
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 O1 113.8(2) . 2_655
O5 Zn1 O1 113.8(2) . .
O1 Zn1 O1 104.9(3) 2_655 .
O5 Zn1 O1 113.8(2) . 3_665
O1 Zn1 O1 104.9(3) 2_655 3_665
O1 Zn1 O1 104.9(3) . 3_665
O4 Zn2 O2 124.6(6) 9_565 7_445
O4 Zn2 O5 114.7(5) 9_565 .
O2 Zn2 O5 111.7(5) 7_445 .
O4 Zn2 O3 96.3(6) 9_565 2_655
O2 Zn2 O3 100.7(7) 7_445 2_655
O5 Zn2 O3 103.5(4) . 2_655
O4 Zn2 Zn2 80.0(5) 9_565 3_665
O2 Zn2 Zn2 130.7(5) 7_445 3_665
O5 Zn2 Zn2 36.34(15) . 3_665
O3 Zn2 Zn2 119.9(3) 2_655 3_665
O4 Zn2 Zn2 135.2(4) 9_565 2_655
O2 Zn2 Zn2 76.5(5) 7_445 2_655
O5 Zn2 Zn2 36.35(15) . 2_655
O3 Zn2 Zn2 119.9(3) 2_655 2_655
Zn2 Zn2 Zn2 60.0 3_665 2_655
C1 O1 Zn1 122.4(8) . .
C20 O2 Zn2 123.4(14) . 13_554
C1 O3 Zn2 137.0(9) . 3_665
C20 O4 Zn2 123.8(13) . 14_654
Zn1 O5 Zn2 111.6(3) . .
Zn1 O5 Zn2 111.6(3) . 3_665
Zn2 O5 Zn2 107.3(3) . 3_665
Zn1 O5 Zn2 111.6(3) . 2_655
Zn2 O5 Zn2 107.3(3) . 2_655
Zn2 O5 Zn2 107.3(3) 3_665 2_655
C9 N1 C21 107.6(12) . .
C10 N2 C21 106.0(12) . .
O3 C1 O1 127.6(11) . .
O3 C1 C2 117.0(12) . .
O1 C1 C2 115.4(14) . .
C3 C2 C7 120.0 . .
C3 C2 C1 117.4(10) . .
C7 C2 C1 122.6(10) . .
C4 C3 C2 120.0 . .
C5 C4 C3 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C8 123.5(10) . .
C4 C5 C8 116.4(10) . .
C5 C6 C7 120.0 . .
C6 C7 C2 120.0 . .
C9 C8 C13 120.0 . .
C9 C8 C5 121.2(8) . .
C13 C8 C5 118.7(8) . .
N1 C9 C8 133.3(8) . .
N1 C9 C10 106.4(8) . .
C8 C9 C10 120.0 . .
N2 C10 C11 131.2(8) . .
N2 C10 C9 108.8(8) . .
C11 C10 C9 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 C14 117.7(9) . .
C10 C11 C14 122.3(9) . .
C11 C12 C13 120.0 . .
C12 C13 C8 120.0 . .
C15 C14 C19 120.0 . .
C15 C14 C11 119.2(10) . .
C19 C14 C11 120.3(10) . .
C16 C15 C14 120.0 . .
C17 C16 C15 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 C20 116.0(13) . .
C18 C17 C20 124.0(13) . .
C17 C18 C19 120.0 . .
C18 C19 C14 120.0 . .
O4 C20 O2 131.3(17) . .
O4 C20 C17 119.0(17) . .
O2 C20 C17 106.8(19) . .
N2 C21 N1 111.1(17) . .
N2 C21 C22 124.8(13) . .
N1 C21 C22 124.0(15) . .
C23 C22 C24 115.6(15) . .
C23 C22 C21 123.9(13) . .
C24 C22 C21 120.2(13) . .
C22 C23 C23 121.8(9) . 4
C24 C24 C22 121.8(10) 4 .
C25 O6 C40 123(4) . .
C27 O7 C26 112(3) . .
C28 O8 C29 111.4(18) . .
C30 O9 C31 115(3) . .
C33 O10 C32 111(3) . .
C35 O11 C34 119(4) . .
C37 O12 C36 102(3) . .
C38 O13 C39 111(3) . .
O6 C25 C26 120(3) . .
O7 C26 C25 111(3) . .
O7 C27 C28 109(3) . .
O8 C28 C27 107(2) . .
O8 C29 C30 115(3) . .
O9 C30 C29 114(3) . .
O9 C31 C32 119(3) . .
O10 C32 C31 118(4) . .
O10 C33 C34 120(4) . .
O11 C34 C33 107(3) . .
O11 C35 C36 102(3) . .
O12 C36 C35 111(3) . .
O12 C37 C38 116(4) . .
O13 C38 C37 118(4) . .
O13 C39 C40 115(4) . .
O6 C40 C39 109(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.916(11) .
Zn1 O1 1.958(7) 2_655
Zn1 O1 1.958(7) .
Zn1 O1 1.958(7) 3_665
Zn2 O4 1.866(12) 9_565
Zn2 O2 1.910(13) 7_445
Zn2 O5 1.943(4) .
Zn2 O3 1.971(11) 2_655
Zn2 Zn2 3.130(2) 3_665
Zn2 Zn2 3.130(2) 2_655
O1 C1 1.250(15) .
O2 C20 1.36(3) .
O2 Zn2 1.910(13) 13_554
O3 C1 1.197(15) .
O3 Zn2 1.971(11) 3_665
O4 C20 1.23(3) .
O4 Zn2 1.866(12) 14_654
O5 Zn2 1.943(4) 3_665
O5 Zn2 1.943(4) 2_655
N1 C9 1.324(14) .
N1 C21 1.339(17) .
N2 C10 1.337(15) .
N2 C21 1.323(19) .
C1 C2 1.518(13) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 C8 1.518(8) .
C6 C7 1.3900 .
C8 C9 1.3900 .
C8 C13 1.3900 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C11 C14 1.544(10) .
C12 C13 1.3900 .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C17 C20 1.55(2) .
C18 C19 1.3900 .
C21 C22 1.47(2) .
C22 C23 1.357(18) .
C22 C24 1.42(2) .
C23 C23 1.38(3) 4
C24 C24 1.29(3) 4
O6 C25 1.37(2) .
O6 C40 1.41(3) .
O7 C27 1.41(2) .
O7 C26 1.42(2) .
O8 C28 1.37(2) .
O8 C29 1.41(2) .
O9 C30 1.43(3) .
O9 C31 1.45(2) .
O10 C33 1.43(3) .
O10 C32 1.46(3) .
O11 C35 1.42(3) .
O11 C34 1.42(3) .
O12 C37 1.41(3) .
O12 C36 1.45(3) .
O13 C38 1.44(3) .
O13 C39 1.44(3) .
C25 C26 1.51(3) .
C27 C28 1.47(2) .
C29 C30 1.47(3) .
C31 C32 1.48(3) .
C33 C34 1.48(3) .
C35 C36 1.47(3) .
C37 C38 1.48(3) .
C39 C40 1.49(3) .
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 -0.003 -0.002 -0.001 12580 1636 ' '
