#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117268.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_4117268
loop_
_publ_author_name
'Zhenjie Zhang'
'Linping Zhang'
'Lukasz Wojtas'
'Mohamed Eddaoudi'
'Michael J. Zaworotko'
_publ_section_title
;
 Template-Directed Synthesis of Nets Based upon Octahemioctahedral Cages
 That Encapsulate Catalytically Active Metalloporphyrins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              928
_journal_page_last               933
_journal_paper_doi               10.1021/ja208256u
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C108 H36 O91 Zn18.66'
_chemical_formula_weight         4009.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.653(3)
_cell_length_b                   44.127(6)
_cell_length_c                   14.543(2)
_cell_measurement_temperature    100(2)
_cell_volume                     12612(3)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40663
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39524
_diffrn_reflns_theta_full        13.05
_diffrn_reflns_theta_max         13.05
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.9648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_description       Block
_exptl_crystal_F_000             3944
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4753
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.1241
_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)+(0.1912P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3302
_refine_ls_wR_factor_ref         0.3413
_reflns_number_gt                3814
_reflns_number_total             4753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208256u_si_011.cif
_cod_data_source_block           porph@MOM-9
_cod_database_code               4117268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, 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
_atom_site_disorder_group
Zn1 Zn 0.5000 0.03373(4) 0.0000 0.0396(6) Uani 1 4 d SU .
Zn2 Zn 0.07455(6) 0.22836(3) 0.0000 0.0421(5) Uani 1 2 d SU .
Zn3 Zn 0.0000 0.0000 0.0000 0.0645(15) Uani 0.67 8 d SPU .
Zn4A Zn 0.2585(2) 0.11813(11) 0.3731(4) 0.1069(19) Uani 0.50 1 d PU .
Zn4B Zn 0.2645(3) 0.1542(2) 0.4198(5) 0.114(3) Uani 0.25 1 d PU .
Zn4C Zn 0.2824(3) 0.12657(15) 0.6365(4) 0.0517(16) Uani 0.25 1 d PU .
Zn5A Zn 0.20229(19) 0.09051(8) 0.5000 0.0526(10) Uani 0.50 2 d SPU .
Zn5B Zn 0.1679(2) 0.07652(8) 0.5000 0.0533(9) Uani 0.50 2 d SPU .
O1 O 0.0547(3) 0.19663(16) 0.0963(5) 0.0600(18) Uani 1 1 d U .
O2 O 0.1812(4) 0.1371(2) 0.3301(6) 0.091(2) Uani 1 1 d U .
O3 O 0.1246(5) 0.1025(2) 0.4079(7) 0.112(3) Uani 1 1 d U .
O5 O 0.1759(4) 0.2283(2) 0.0000 0.055(2) Uani 1 2 d SU .
O6 O 0.5000 0.0791(3) 0.0000 0.074(4) Uani 1 4 d SU .
O7 O 0.4303(6) 0.02546(19) 0.0958(6) 0.106(3) Uani 1 1 d U .
O8 O 0.0537(4) 0.25958(14) -0.1027(6) 0.068(2) Uani 1 1 d U .
O9 O 0.2835(7) 0.0817(3) 0.3118(9) 0.151(4) Uani 1 1 d DU .
O10 O 0.2140(6) 0.0548(3) 0.3995(7) 0.127(3) Uani 1 1 d DU .
O12 O 0.0698(14) 0.0437(6) 0.5000 0.214(11) Uani 1 2 d SU .
O13 O 0.2699(5) 0.1145(4) 0.5000 0.120(6) Uani 1 2 d SU .
C1 C 0.0000 0.1873(2) 0.1283(8) 0.042(3) Uani 1 2 d SU .
C2 C 0.0000 0.1661(3) 0.2054(10) 0.062(4) Uani 1 2 d SU .
C3 C 0.0595(5) 0.1549(2) 0.2451(7) 0.056(3) Uani 1 1 d U .
H3 H 0.1016 0.1624 0.2226 0.067 Uiso 1 1 calc R .
C4 C 0.0614(5) 0.1348(2) 0.3111(8) 0.065(3) Uani 1 1 d U .
C5 C 0.1202(7) 0.1209(3) 0.3492(10) 0.097(3) Uani 1 1 d U .
C31 C 0.0070(11) 0.2916(3) -0.1997(8) 0.055(4) Uiso 0.50 1 d PD -1
C32 C 0.0702(9) 0.3024(3) -0.2278(10) 0.042(4) Uiso 0.50 1 d PD -1
H32 H 0.1090 0.2931 -0.2012 0.051 Uiso 0.50 1 calc PR -1
C33 C 0.0826(8) 0.3254(4) -0.2906(13) 0.102(9) Uiso 0.50 1 d PD -1
C34 C 0.0337(9) 0.3416(6) -0.3383(19) 0.102(9) Uiso 0.50 1 d PD -1
H34 H 0.0417 0.3568 -0.3833 0.122 Uiso 0.50 1 calc PR -1
C35 C -0.0299(9) 0.3314(5) -0.3077(14) 0.067(6) Uiso 0.50 1 d PD -1
C36 C -0.0397(12) 0.3085(5) -0.2467(15) 0.082(7) Uiso 0.50 1 d PD -1
H36 H -0.0858 0.3034 -0.2351 0.099 Uiso 0.50 1 calc PR -1
C37 C 0.1501(5) 0.3364(2) -0.3261(7) 0.087 Uiso 0.50 1 d PD -1
O37C O 0.1501(5) 0.3364(2) -0.3261(7) 0.087 Uiso 0.50 1 d P -1
C38 C -0.0905(9) 0.3465(5) -0.3491(15) 0.085(7) Uiso 0.50 1 d PD -1
O17 O 0.1502(13) 0.3635(4) -0.3548(17) 0.152(10) Uiso 0.50 1 d PD -1
O18 O 0.1970(9) 0.3168(5) -0.3368(15) 0.130 Uiso 0.50 1 d PD -1
O19 O -0.0937(13) 0.3660(5) -0.4113(14) 0.122(7) Uiso 0.50 1 d PD -1
C8 C 0.4058(10) 0.0000 0.1154(14) 0.086(5) Uani 1 2 d SU .
C11 C 0.3578(10) 0.0000 0.2013(16) 0.101(7) Uani 1 2 d SU .
C12 C 0.3351(8) 0.0273(3) 0.2353(10) 0.103(5) Uani 1 1 d U .
H12 H 0.3524 0.0458 0.2117 0.124 Uiso 1 1 calc R .
C13 C 0.2880(9) 0.0273(3) 0.3022(10) 0.103(5) Uani 1 1 d DU .
C14 C 0.2671(9) 0.0000 0.3490(13) 0.087(5) Uani 1 2 d SU .
H14 H 0.2422 0.0000 0.4050 0.104 Uiso 1 2 calc SR .
C15 C 0.0000 0.1263(4) 0.3442(12) 0.078(4) Uani 1 2 d SU .
H15 H 0.0000 0.1131 0.3956 0.093 Uiso 1 2 calc SR .
C16 C 0.2598(7) 0.0569(4) 0.3422(10) 0.139(4) Uani 1 1 d DU .
C21 C 0.0000 0.2681(3) -0.1261(8) 0.045(3) Uani 1 2 d SDU .
O40 O 0.2639(17) 0.1694(7) 0.5000 0.046(8) Uiso 0.25 2 d SP .
O14 O 0.3673(4) 0.10760(16) 0.4673(4) 0.0104(17) Uiso 0.50 1 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0002 0.0005 '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'
O O 0.0015 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2556 0.5209 '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
O7 Zn1 O7 158.8(5) 12_655 10
O7 Zn1 O7 87.1(7) 12_655 .
O7 Zn1 O7 89.0(7) 10 .
O7 Zn1 O7 89.0(7) 12_655 3_655
O7 Zn1 O7 87.1(7) 10 3_655
O7 Zn1 O7 158.8(5) . 3_655
O7 Zn1 O6 100.6(3) 12_655 .
O7 Zn1 O6 100.6(3) 10 .
O7 Zn1 O6 100.6(3) . .
O7 Zn1 O6 100.6(3) 3_655 .
O7 Zn1 Zn1 79.4(3) 12_655 9_655
O7 Zn1 Zn1 79.4(3) 10 9_655
O7 Zn1 Zn1 79.4(3) . 9_655
O7 Zn1 Zn1 79.4(3) 3_655 9_655
O6 Zn1 Zn1 180.0 . 9_655
O5 Zn2 O1 101.1(3) . .
O5 Zn2 O1 101.1(3) . 10
O1 Zn2 O1 87.9(4) . 10
O5 Zn2 O8 101.5(3) . 10
O1 Zn2 O8 85.6(3) . 10
O1 Zn2 O8 157.3(3) 10 10
O5 Zn2 O8 101.5(3) . .
O1 Zn2 O8 157.3(3) . .
O1 Zn2 O8 85.6(3) 10 .
O8 Zn2 O8 92.2(4) 10 .
O5 Zn2 Zn2 179.9(3) . 3
O1 Zn2 Zn2 78.85(18) . 3
O1 Zn2 Zn2 78.85(18) 10 3
O8 Zn2 Zn2 78.6(2) 10 3
O8 Zn2 Zn2 78.6(2) . 3
Zn4C Zn4A Zn4B 58.8(9) 10_556 .
Zn4C Zn4A O2 106.2(10) 10_556 .
Zn4B Zn4A O2 76.9(4) . .
Zn4C Zn4A O13 100.7(11) 10_556 .
Zn4B Zn4A O13 71.5(7) . .
O2 Zn4A O13 118.3(5) . .
Zn4C Zn4A O9 101.9(11) 10_556 .
Zn4B Zn4A O9 160.2(5) . .
O2 Zn4A O9 115.9(6) . .
O13 Zn4A O9 111.1(7) . .
Zn4C Zn4A O17 14.9(11) 10_556 13
Zn4B Zn4A O17 67.5(8) . 13
O2 Zn4A O17 121.0(7) . 13
O13 Zn4A O17 93.4(9) . 13
O9 Zn4A O17 92.7(8) . 13
Zn4C Zn4A Zn5A 144.0(10) 10_556 .
Zn4B Zn4A Zn5A 101.0(4) . .
O2 Zn4A Zn5A 96.2(3) . .
O13 Zn4A Zn5A 43.4(5) . .
O9 Zn4A Zn5A 92.8(4) . .
O17 Zn4A Zn5A 134.8(7) 13 .
Zn4C Zn4A Zn5B 156.3(10) 10_556 .
Zn4B Zn4A Zn5B 110.1(3) . .
O2 Zn4A Zn5B 89.9(3) . .
O13 Zn4A Zn5B 55.9(5) . .
O9 Zn4A Zn5B 85.9(4) . .
O17 Zn4A Zn5B 145.6(7) 13 .
Zn5A Zn4A Zn5B 12.55(7) . .
O40 Zn4B Zn4C 151.0(14) . 10_556
O40 Zn4B Zn4A 142.7(13) . .
Zn4C Zn4B Zn4A 20.4(2) 10_556 .
O40 Zn4B O18 102.6(15) . 13
Zn4C Zn4B O18 96.1(7) 10_556 13
Zn4A Zn4B O18 113.1(8) . 13
O40 Zn4B O17 126.2(17) . 13
Zn4C Zn4B O17 42.3(7) 10_556 13
Zn4A Zn4B O17 62.0(7) . 13
O18 Zn4B O17 69.3(7) 13 13
O40 Zn4B O13 86.3(13) . .
Zn4C Zn4B O13 67.4(5) 10_556 .
Zn4A Zn4B O13 57.1(4) . .
O18 Zn4B O13 152.2(7) 13 .
O17 Zn4B O13 84.1(6) 13 .
O40 Zn4B O37C 116.8(15) . 13
Zn4C Zn4B O37C 68.8(4) 10_556 13
Zn4A Zn4B O37C 88.9(5) . 13
O18 Zn4B O37C 35.2(5) 13 13
O17 Zn4B O37C 34.3(4) 13 13
O13 Zn4B O37C 117.4(5) . 13
O40 Zn4B C37 116.8(15) . 13
Zn4C Zn4B C37 68.8(4) 10_556 13
Zn4A Zn4B C37 88.9(5) . 13
O18 Zn4B C37 35.2(5) 13 13
O17 Zn4B C37 34.3(4) 13 13
O13 Zn4B C37 117.4(5) . 13
O37C Zn4B C37 0.0(7) 13 13
O40 Zn4B O2 132.2(16) . .
Zn4C Zn4B O2 65.1(4) 10_556 .
Zn4A Zn4B O2 53.7(3) . .
O18 Zn4B O2 98.5(7) 13 .
O17 Zn4B O2 101.4(8) 13 .
O13 Zn4B O2 94.5(5) . .
O37C Zn4B O2 105.1(5) 13 .
C37 Zn4B O2 105.1(5) 13 .
O40 Zn4B Zn4B 29.9(12) . 10_556
Zn4C Zn4B Zn4B 122.8(4) 10_556 10_556
Zn4A Zn4B Zn4B 113.0(3) . 10_556
O18 Zn4B Zn4B 129.1(7) 13 10_556
O17 Zn4B Zn4B 117.1(7) 13 10_556
O13 Zn4B Zn4B 56.4(4) . 10_556
O37C Zn4B Zn4B 128.3(3) 13 10_556
C37 Zn4B Zn4B 128.3(3) 13 10_556
O2 Zn4B Zn4B 125.9(3) . 10_556
Zn4A Zn4C O17 158.7(15) 10_556 6_556
Zn4A Zn4C Zn4B 100.8(11) 10_556 10_556
O17 Zn4C Zn4B 91.0(11) 6_556 10_556
Zn4A Zn4C O13 62.3(10) 10_556 .
O17 Zn4C O13 106.2(11) 6_556 .
Zn4B Zn4C O13 70.1(6) 10_556 .
Zn4A Zn4C O2 57.5(9) 10_556 10_556
O17 Zn4C O2 143.7(10) 6_556 10_556
Zn4B Zn4C O2 74.1(4) 10_556 10_556
O13 Zn4C O2 99.5(5) . 10_556
Zn4A Zn4C O9 61.5(10) 10_556 10_556
O17 Zn4C O9 104.5(11) 6_556 10_556
Zn4B Zn4C O9 161.7(6) 10_556 10_556
O13 Zn4C O9 95.8(7) . 10_556
O2 Zn4C O9 97.7(5) 10_556 10_556
Zn4A Zn4C O37C 167.7(11) 10_556 6_556
O17 Zn4C O37C 33.5(8) 6_556 6_556
Zn4B Zn4C O37C 70.8(5) 10_556 6_556
O13 Zn4C O37C 120.4(6) . 6_556
O2 Zn4C O37C 110.8(5) 10_556 6_556
O9 Zn4C O37C 127.4(5) 10_556 6_556
Zn4A Zn4C C37 167.7(11) 10_556 6_556
O17 Zn4C C37 33.5(8) 6_556 6_556
Zn4B Zn4C C37 70.8(5) 10_556 6_556
O13 Zn4C C37 120.4(6) . 6_556
O2 Zn4C C37 110.8(5) 10_556 6_556
O9 Zn4C C37 127.4(5) 10_556 6_556
O37C Zn4C C37 0.0(6) 6_556 6_556
Zn4A Zn4C O14 100.2(10) 10_556 10_556
O17 Zn4C O14 60.6(9) 6_556 10_556
Zn4B Zn4C O14 95.9(4) 10_556 10_556
O13 Zn4C O14 52.4(4) . 10_556
O2 Zn4C O14 151.7(4) 10_556 10_556
O9 Zn4C O14 83.7(5) 10_556 10_556
O37C Zn4C O14 89.8(4) 6_556 10_556
C37 Zn4C O14 89.8(4) 6_556 10_556
Zn4A Zn4C Zn5A 29.1(9) 10_556 .
O17 Zn4C Zn5A 136.4(10) 6_556 .
Zn4B Zn4C Zn5A 87.0(4) 10_556 .
O13 Zn4C Zn5A 33.3(4) . .
O2 Zn4C Zn5A 76.8(3) 10_556 .
O9 Zn4C Zn5A 75.1(4) 10_556 .
O37C Zn4C Zn5A 152.5(4) 6_556 .
C37 Zn4C Zn5A 152.5(4) 6_556 .
O14 Zn4C Zn5A 76.3(3) 10_556 .
Zn5B Zn5A O13 176.1(6) . .
Zn5B Zn5A O3 68.5(3) . 10_556
O13 Zn5A O3 114.3(5) . 10_556
Zn5B Zn5A O3 68.5(3) . .
O13 Zn5A O3 114.3(5) . .
O3 Zn5A O3 79.3(6) 10_556 .
Zn5B Zn5A O10 65.6(3) . .
O13 Zn5A O10 111.8(5) . .
O3 Zn5A O10 133.9(4) 10_556 .
O3 Zn5A O10 80.3(5) . .
Zn5B Zn5A O10 65.6(3) . 10_556
O13 Zn5A O10 111.8(5) . 10_556
O3 Zn5A O10 80.3(5) 10_556 10_556
O3 Zn5A O10 133.9(4) . 10_556
O10 Zn5A O10 85.0(6) . 10_556
Zn5B Zn5A Zn4A 131.50(15) . 10_556
O13 Zn5A Zn4A 48.94(16) . 10_556
O3 Zn5A Zn4A 74.0(3) 10_556 10_556
O3 Zn5A Zn4A 132.6(4) . 10_556
O10 Zn5A Zn4A 144.7(4) . 10_556
O10 Zn5A Zn4A 78.9(3) 10_556 10_556
Zn5B Zn5A Zn4A 131.50(15) . .
O13 Zn5A Zn4A 48.94(16) . .
O3 Zn5A Zn4A 132.6(4) 10_556 .
O3 Zn5A Zn4A 74.0(3) . .
O10 Zn5A Zn4A 78.9(3) . .
O10 Zn5A Zn4A 144.7(4) 10_556 .
Zn4A Zn5A Zn4A 96.6(3) 10_556 .
Zn5B Zn5A Zn4C 138.36(13) . .
O13 Zn5A Zn4C 42.00(14) . .
O3 Zn5A Zn4C 79.9(3) 10_556 .
O3 Zn5A Zn4C 132.2(4) . .
O10 Zn5A Zn4C 141.3(4) . .
O10 Zn5A Zn4C 83.3(3) 10_556 .
Zn4A Zn5A Zn4C 6.95(19) 10_556 .
Zn4A Zn5A Zn4C 89.9(2) . .
Zn5B Zn5A Zn4C 138.36(13) . 10_556
O13 Zn5A Zn4C 42.00(14) . 10_556
O3 Zn5A Zn4C 132.2(4) 10_556 10_556
O3 Zn5A Zn4C 79.9(3) . 10_556
O10 Zn5A Zn4C 83.3(3) . 10_556
O10 Zn5A Zn4C 141.3(4) 10_556 10_556
Zn4A Zn5A Zn4C 89.9(2) 10_556 10_556
Zn4A Zn5A Zn4C 6.95(19) . 10_556
Zn4C Zn5A Zn4C 83.1(3) . 10_556
Zn5A Zn5B O3 85.7(4) . 10_556
Zn5A Zn5B O3 85.7(4) . .
O3 Zn5B O3 86.2(7) 10_556 .
Zn5A Zn5B O10 89.4(4) . 10_556
O3 Zn5B O10 88.8(5) 10_556 10_556
O3 Zn5B O10 173.3(5) . 10_556
Zn5A Zn5B O10 89.4(4) . .
O3 Zn5B O10 173.3(5) 10_556 .
O3 Zn5B O10 88.8(5) . .
O10 Zn5B O10 95.8(7) 10_556 .
Zn5A Zn5B O12 174.4(7) . .
O3 Zn5B O12 90.2(6) 10_556 .
O3 Zn5B O12 90.2(6) . .
O10 Zn5B O12 94.3(6) 10_556 .
O10 Zn5B O12 94.3(6) . .
Zn5A Zn5B Zn4A 35.96(12) . 10_556
O3 Zn5B Zn4A 60.3(3) 10_556 10_556
O3 Zn5B Zn4A 107.7(4) . 10_556
O10 Zn5B Zn4A 65.8(4) 10_556 10_556
O10 Zn5B Zn4A 117.3(4) . 10_556
O12 Zn5B Zn4A 143.21(18) . 10_556
Zn5A Zn5B Zn4A 35.96(12) . .
O3 Zn5B Zn4A 107.7(4) 10_556 .
O3 Zn5B Zn4A 60.3(3) . .
O10 Zn5B Zn4A 117.3(4) 10_556 .
O10 Zn5B Zn4A 65.8(4) . .
O12 Zn5B Zn4A 143.21(18) . .
Zn4A Zn5B Zn4A 71.6(2) 10_556 .
C1 O1 Zn2 131.1(6) . .
C5 O2 Zn4A 113.7(7) . .
C5 O2 Zn4C 130.1(7) . 10_556
C5 O2 Zn4B 132.6(8) . .
Zn4A O2 Zn4B 49.4(3) . .
Zn4C O2 Zn4B 40.8(3) 10_556 .
C5 O3 Zn5B 158.3(11) . .
C5 O3 Zn5A 133.6(11) . .
C8 O7 Zn1 126.0(9) . .
C21 O8 Zn2 126.9(6) . .
C16 O9 Zn4A 118.1(10) . .
C16 O9 Zn4C 132.8(10) . 10_556
C16 O10 Zn5B 143.3(12) . .
C16 O10 Zn5A 118.7(11) . .
Zn5A O13 Zn4A 87.7(5) . 10_556
Zn5A O13 Zn4A 87.7(5) . .
Zn4A O13 Zn4A 163.1(8) 10_556 .
Zn5A O13 Zn4C 104.7(4) . .
Zn4A O13 Zn4C 160.2(11) . .
Zn5A O13 Zn4C 104.7(4) . 10_556
Zn4A O13 Zn4C 160.2(11) 10_556 10_556
Zn4C O13 Zn4C 147.1(11) . 10_556
Zn5A O13 Zn4B 118.7(5) . 10_556
Zn4A O13 Zn4B 51.4(4) 10_556 10_556
Zn4A O13 Zn4B 118.0(9) . 10_556
Zn4C O13 Zn4B 108.8(9) 10_556 10_556
Zn5A O13 Zn4B 118.7(5) . .
Zn4A O13 Zn4B 118.0(9) 10_556 .
Zn4A O13 Zn4B 51.4(4) . .
Zn4C O13 Zn4B 108.8(9) . .
Zn4B O13 Zn4B 67.2(8) 10_556 .
O1 C1 O1 119.9(11) . 12
O1 C1 C2 120.0(5) . .
O1 C1 C2 120.0(5) 12 .
C3 C2 C3 114.0(13) . 12
C3 C2 C1 123.0(6) . .
C3 C2 C1 123.0(6) 12 .
C4 C3 C2 124.7(10) . .
C4 C3 H3 117.7 . .
C2 C3 H3 117.7 . .
C3 C4 C15 115.0(11) . .
C3 C4 C5 127.1(11) . .
C15 C4 C5 117.8(11) . .
O3 C5 C4 129.7(14) . .
O3 C5 O2 115.0(13) . .
C4 C5 O2 113.2(10) . .
C36 C31 C32 105.4(17) . .
C36 C31 C21 132.4(18) . .
C32 C31 C21 122.0(15) . .
C33 C32 C31 126.9(15) . .
C33 C32 H32 116.5 . .
C31 C32 H32 116.5 . .
C34 C33 C32 125.9(17) . .
C34 C33 C37 105.9(13) . .
C32 C33 C37 128.1(15) . .
C33 C34 C35 107.1(18) . .
C33 C34 H34 126.5 . .
C35 C34 H34 126.5 . .
C36 C35 C34 124.9(17) . .
C36 C35 C38 119.0(14) . .
C34 C35 C38 116.0(13) . .
C35 C36 C31 130(2) . .
C35 C36 H36 115.2 . .
C31 C36 H36 115.2 . .
O17 C37 O18 126.8(17) . .
O17 C37 C33 114.7(13) . .
O18 C37 C33 117.5(12) . .
O18 C37 Zn4C 92.2(11) . 6_554
C33 C37 Zn4C 150.0(9) . 6_554
O17 C37 Zn4B 67.5(13) . 13
O18 C37 Zn4B 60.0(11) . 13
C33 C37 Zn4B 161.0(9) . 13
O19 C38 C35 130(2) . .
C37 O17 Zn4C 109.0(19) . 6_554
C37 O17 Zn4A 115.5(18) . 13
C37 O17 Zn4B 78.2(13) . 13
Zn4C O17 Zn4B 46.7(9) 6_554 13
Zn4A O17 Zn4B 50.5(7) 13 13
C37 O18 Zn4B 84.8(12) . 13
C38 O19 O14 152(2) . 8_455
O7 C8 O7 127.0(16) 11 .
O7 C8 C11 114.4(9) 11 .
O7 C8 C11 114.4(9) . .
C12 C11 C12 122.1(16) 11 .
C12 C11 C8 118.9(8) 11 .
C12 C11 C8 118.9(8) . .
C13 C12 C11 119.0(13) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C12 C13 C14 122.4(13) . .
C12 C13 C16 121.6(13) . .
C14 C13 C16 115.5(12) . .
C13 C14 C13 113.2(16) . 11
C13 C14 H14 123.4 . .
C13 C14 H14 123.4 11 .
C4 C15 C4 126.3(15) . 12
C4 C15 H15 116.8 . .
C4 C15 H15 116.8 12 .
O10 C16 O9 124.8(14) . .
O10 C16 C13 117.1(14) . .
O9 C16 C13 118.1(12) . .
O8 C21 O8 128.7(11) . 12
O8 C21 C31 110.3(9) . .
O8 C21 C31 120.9(10) 12 .
O8 C21 C31 120.9(10) . 12
O8 C21 C31 110.3(9) 12 12
Zn4B O40 Zn4B 120(2) 10_556 .
O14 O14 O19 120.3(8) 10_556 8
O14 O14 Zn4C 129.0(2) 10_556 10_556
O19 O14 Zn4C 76.2(9) 8 10_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.987(8) 12_655
Zn1 O7 1.987(8) 10
Zn1 O7 1.987(8) .
Zn1 O7 1.987(8) 3_655
Zn1 O6 2.002(12) .
Zn1 Zn1 2.977(3) 9_655
Zn2 O5 1.991(8) .
Zn2 O1 2.019(7) .
Zn2 O1 2.019(7) 10
Zn2 O8 2.073(7) 10
Zn2 O8 2.073(7) .
Zn2 Zn2 2.930(3) 3
Zn4A Zn4C 0.616(4) 10_556
Zn4A Zn4B 1.736(11) .
Zn4A O2 1.842(8) .
Zn4A O13 1.866(6) .
Zn4A O9 1.904(13) .
Zn4A O17 1.99(2) 13
Zn4A Zn5A 2.472(5) .
Zn4A Zn5B 3.153(6) .
Zn4B O40 1.345(18) .
Zn4B Zn4C 1.512(12) 10_556
Zn4B O18 1.91(2) 13
Zn4B O17 2.08(3) 13
Zn4B O13 2.108(18) .
Zn4B O37C 2.202(12) 13
Zn4B C37 2.202(12) 13
Zn4B O2 2.226(12) .
Zn4B Zn4B 2.332(15) 10_556
Zn4C Zn4A 0.616(4) 10_556
Zn4C O17 1.40(2) 6_556
Zn4C Zn4B 1.512(12) 10_556
Zn4C O13 2.070(8) .
Zn4C O2 2.099(10) 10_556
Zn4C O9 2.118(14) 10_556
Zn4C O37C 2.174(11) 6_556
Zn4C C37 2.174(11) 6_556
Zn4C O14 2.400(10) 10_556
Zn4C Zn5A 2.992(6) .
Zn5A Zn5B 0.915(4) .
Zn5A O13 1.699(16) .
Zn5A O3 2.099(10) 10_556
Zn5A O3 2.099(10) .
Zn5A O10 2.163(11) .
Zn5A O10 2.163(11) 10_556
Zn5A Zn4A 2.472(5) 10_556
Zn5A Zn4C 2.992(6) 10_556
Zn5B O3 1.959(9) 10_556
Zn5B O3 1.959(9) .
Zn5B O10 1.970(9) 10_556
Zn5B O10 1.970(9) .
Zn5B O12 2.41(3) .
Zn5B Zn4A 3.153(6) 10_556
O1 C1 1.242(8) .
O2 C5 1.423(16) .
O2 Zn4C 2.099(10) 10_556
O3 C5 1.181(15) .
O7 C8 1.255(11) .
O8 C21 1.171(8) .
O9 C16 1.268(14) .
O9 Zn4C 2.118(14) 10_556
O10 C16 1.230(13) .
O13 Zn4A 1.866(6) 10_556
O13 Zn4C 2.070(8) 10_556
O13 Zn4B 2.108(18) 10_556
C1 O1 1.242(8) 12
C1 C2 1.460(18) .
C2 C3 1.394(12) .
C2 C3 1.394(12) 12
C3 C4 1.307(14) .
C3 H3 0.9500 .
C4 C15 1.353(13) .
C4 C5 1.420(17) .
C31 C36 1.363(16) .
C31 C32 1.391(17) .
C31 C21 1.498(9) .
C32 C33 1.387(16) .
C32 H32 0.9500 .
C33 C34 1.384(17) .
C33 C37 1.503(9) .
C34 C35 1.402(16) .
C34 H34 0.9500 .
C35 C36 1.359(16) .
C35 C38 1.492(9) .
C36 H36 0.9500 .
C37 O17 1.268(15) .
C37 O18 1.275(15) .
C37 Zn4C 2.174(11) 6_554
C37 Zn4B 2.202(12) 13
C38 O19 1.250(13) .
O17 Zn4C 1.40(2) 6_554
O17 Zn4A 1.99(2) 13
O17 Zn4B 2.08(3) 13
O18 Zn4B 1.91(2) 13
O19 O14 1.61(2) 8_455
C8 O7 1.255(11) 11
C8 C11 1.57(2) .
C11 C12 1.376(16) 11
C11 C12 1.376(16) .
C12 C13 1.344(18) .
C12 H12 0.9500 .
C13 C14 1.443(17) .
C13 C16 1.533(14) .
C14 C13 1.443(17) 11
C14 H14 0.9500 .
C15 C4 1.353(13) 12
C15 H15 0.9500 .
C21 O8 1.171(8) 12
C21 C31 1.498(9) 12
O40 Zn4B 1.345(18) 10_556
O14 O14 0.951(13) 10_556
O14 O19 1.61(2) 8
O14 Zn4C 2.400(10) 10_556
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 0.131 -0.003 -0.013 6966 1710 ' '
