#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316101.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_4316101
loop_
_publ_author_name
'Kristine K. Tanabe'
'Seth M. Cohen'
_publ_section_title
;
 Modular, Active, and Robust Lewis Acid Catalysts Supported on a
 Metal-Organic Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6766
_journal_page_last               6774
_journal_paper_doi               10.1021/ic101125m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C47 H26 In0.40 N2 O14.50 Zn4'
_chemical_formula_sum            'C47 H26 In0.4 N2 O14.5 Zn4'
_chemical_formula_weight         1158.11
_chemical_name_common            UMCM-1-AMInpz
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   41.3685(12)
_cell_length_b                   41.3685(12)
_cell_length_c                   17.5097(11)
_cell_measurement_reflns_used    9583
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.27
_cell_volume                     25950.7(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            154763
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3466
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         16323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0362P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                10515
_reflns_number_total             16323
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic101125m_si_002.cif
_cod_data_source_block           kkt26squeeze
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C47 H26 In0.40 N2 O14.50 Zn4'
_cod_database_code               4316101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.029426(5) 0.400946(6) 0.340077(11) 0.03600(6) Uani 1 1 d . . .
Zn2 Zn 0.105005(8) 0.425675(8) 0.2500 0.03644(8) Uani 1 2 d S . .
Zn3 Zn 0.069521(8) 0.477840(8) 0.2500 0.03996(9) Uani 1 2 d S . .
O1 O 0.05839(4) 0.42660(4) 0.2500 0.0320(4) Uani 1 2 d S . .
O2 O 0.12229(5) 0.51284(5) 0.2500 0.0750(7) Uani 1 2 d S . .
O3 O 0.14607(5) 0.47603(6) 0.2500 0.0888(9) Uani 1 2 d S . .
O4 O 0.11065(4) 0.40393(4) 0.34308(8) 0.0606(4) Uani 1 1 d . . .
O5 O 0.05763(4) 0.38699(4) 0.40598(7) 0.0607(4) Uani 1 1 d . . .
O6 O 0.01720(4) 0.43337(4) 0.39863(8) 0.0664(4) Uani 1 1 d . . .
O7 O 0.04780(4) 0.48777(4) 0.33899(9) 0.0675(4) Uani 1 1 d . . .
O8 O 0.35650(4) 0.37250(4) 0.68688(7) 0.0664(4) Uani 1 1 d . . .
C1 C 0.14894(7) 0.50669(9) 0.2500 0.0534(8) Uani 1 2 d S . .
C2 C 0.18743(8) 0.54085(9) 0.2500 0.0705(10) Uani 1 2 d S . .
C3 C 0.19364(11) 0.57458(11) 0.2196(3) 0.086(3) Uani 0.50 1 d P . .
C4 C 0.22970(11) 0.60513(10) 0.2231(4) 0.085(3) Uani 0.50 1 d P . .
C5 C 0.25873(8) 0.60258(8) 0.2500 0.0871(13) Uani 1 2 d S . .
C6 C 0.25255(11) 0.56938(11) 0.2888(4) 0.109(3) Uani 0.50 1 d P . .
C7 C 0.21644(11) 0.53789(11) 0.2886(3) 0.092(2) Uani 0.50 1 d P . .
C8 C 0.29737(8) 0.63577(8) 0.2500 0.0992(15) Uani 1 2 d S . .
C9 C 0.32868(8) 0.63097(8) 0.2500 0.0991(15) Uani 1 2 d S . .
C10 C 0.02730(6) 0.46716(7) 0.39059(13) 0.0570(6) Uani 1 1 d . . .
C11 C 0.01327(6) 0.48449(7) 0.44747(13) 0.0626(6) Uani 1 1 d . . .
C12 C 0.02283(7) 0.52111(7) 0.43961(15) 0.0895(8) Uani 1 1 d . . .
C13 C -0.01002(8) 0.46287(8) 0.50638(16) 0.0892(8) Uani 1 1 d . . .
C14 C 0.09039(6) 0.39278(6) 0.40100(11) 0.0498(5) Uani 1 1 d . . .
C15 C 0.10675(6) 0.38660(7) 0.47180(11) 0.0621(6) Uani 1 1 d . . .
C16 C 0.14519(7) 0.39864(8) 0.47460(13) 0.0884(9) Uani 1 1 d . . .
C17 C 0.15977(8) 0.39458(10) 0.54294(13) 0.1083(11) Uani 1 1 d . . .
C18 C 0.13781(7) 0.37901(8) 0.60744(12) 0.0794(8) Uani 1 1 d . . .
C19 C 0.10001(8) 0.36625(9) 0.60321(13) 0.1018(10) Uani 1 1 d . . .
C20 C 0.08397(7) 0.36953(8) 0.53462(13) 0.0857(8) Uani 1 1 d . . .
C21 C 0.15463(7) 0.37642(8) 0.68032(12) 0.0872(9) Uani 1 1 d . . .
C22 C 0.13774(9) 0.37656(11) 0.7500 0.0850(12) Uani 1 2 d S . .
C23 C 0.18733(7) 0.37394(8) 0.67939(11) 0.0889(9) Uani 1 1 d . . .
C24 C 0.20384(10) 0.37317(12) 0.7500 0.0903(13) Uani 1 2 d S . .
C25 C 0.23853(9) 0.37128(12) 0.7500 0.0819(12) Uani 1 2 d S . .
C26A C 0.2634(5) 0.3853(7) 0.6864(4) 0.094(5) Uani 0.49(2) 1 d P A 2
C27A C 0.2962(4) 0.3854(6) 0.6860(4) 0.071(4) Uani 0.49(2) 1 d P A 2
C26B C 0.2470(3) 0.3553(6) 0.6899(5) 0.096(4) Uani 0.51(2) 1 d P A 1
C27B C 0.2817(3) 0.3565(6) 0.6890(4) 0.072(4) Uani 0.51(2) 1 d P A 1
C28 C 0.30564(8) 0.37086(10) 0.7500 0.0601(9) Uani 1 2 d S . .
C29 C 0.34272(8) 0.37256(8) 0.7500 0.0510(8) Uani 1 2 d S . .
N1 N -0.0205(3) 0.4247(2) 0.5212(5) 0.102(3) Uani 0.25 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 0.0033 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'
In In -0.7276 1.3100 '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
_geom_angle_publ_flag
O8 Zn1 O5 108.09(6) 9_556 . ?
O8 Zn1 O1 111.38(5) 9_556 . ?
O5 Zn1 O1 110.48(6) . . ?
O8 Zn1 O6 108.83(6) 9_556 . ?
O5 Zn1 O6 107.25(6) . . ?
O1 Zn1 O6 110.67(6) . . ?
O8 Zn1 Zn1 75.75(4) 9_556 10_556 ?
O5 Zn1 Zn1 126.87(4) . 10_556 ?
O1 Zn1 Zn1 35.76(4) . 10_556 ?
O6 Zn1 Zn1 121.80(4) . 10_556 ?
O3 Zn2 O4 104.95(5) . 10_556 ?
O3 Zn2 O4 104.95(5) . . ?
O4 Zn2 O4 115.10(8) 10_556 . ?
O3 Zn2 O1 109.05(7) . . ?
O4 Zn2 O1 111.14(4) 10_556 . ?
O4 Zn2 O1 111.14(4) . . ?
O3 Zn2 Zn3 73.75(6) . . ?
O4 Zn2 Zn3 121.60(4) 10_556 . ?
O4 Zn2 Zn3 121.60(4) . . ?
O1 Zn2 Zn3 35.30(4) . . ?
O2 Zn3 O1 112.60(7) . . ?
O2 Zn3 O7 108.15(5) . 10_556 ?
O1 Zn3 O7 110.51(5) . 10_556 ?
O2 Zn3 O7 108.15(5) . . ?
O1 Zn3 O7 110.51(5) . . ?
O7 Zn3 O7 106.68(9) 10_556 . ?
O2 Zn3 Zn2 76.95(6) . . ?
O1 Zn3 Zn2 35.65(4) . . ?
O7 Zn3 Zn2 124.51(5) 10_556 . ?
O7 Zn3 Zn2 124.51(5) . . ?
Zn3 O1 Zn1 110.06(5) . 10_556 ?
Zn3 O1 Zn1 110.06(5) . . ?
Zn1 O1 Zn1 108.48(7) 10_556 . ?
Zn3 O1 Zn2 109.05(7) . . ?
Zn1 O1 Zn2 109.59(5) 10_556 . ?
Zn1 O1 Zn2 109.59(5) . . ?
C1 O2 Zn3 129.17(19) . . ?
C1 O3 Zn2 134.84(19) . . ?
C14 O4 Zn2 129.99(12) . . ?
C14 O5 Zn1 131.28(13) . . ?
C10 O6 Zn1 130.88(14) . . ?
C10 O7 Zn3 131.94(14) . . ?
C29 O8 Zn1 131.58(15) . 8_556 ?
O3 C1 O2 125.3(3) . . ?
O3 C1 C2 119.0(3) . . ?
O2 C1 C2 115.7(3) . . ?
C3 C2 C7 121.5(3) . . ?
C3 C2 C7 99.3(3) 10_556 . ?
C3 C2 C7 99.3(3) . 10_556 ?
C3 C2 C7 121.5(3) 10_556 10_556 ?
C7 C2 C7 56.3(4) . 10_556 ?
C3 C2 C1 121.2(3) . . ?
C3 C2 C1 121.2(3) 10_556 . ?
C7 C2 C1 117.1(3) . . ?
C7 C2 C1 117.1(3) 10_556 . ?
C3 C3 C2 67.5(2) 10_556 . ?
C3 C3 C4 87.5(4) 10_556 . ?
C2 C3 C4 118.0(4) . . ?
C3 C3 C4 54.2(2) 10_556 10_556 ?
C2 C3 C4 99.9(3) . 10_556 ?
C4 C4 C5 69.4(3) 10_556 . ?
C4 C4 C3 92.5(4) 10_556 . ?
C5 C4 C3 122.5(4) . . ?
C4 C4 C3 54.2(2) 10_556 10_556 ?
C5 C4 C3 102.7(4) . 10_556 ?
C4 C5 C6 99.8(3) . 10_556 ?
C4 C5 C6 120.2(3) 10_556 10_556 ?
C4 C5 C6 120.2(3) . . ?
C4 C5 C6 99.8(3) 10_556 . ?
C6 C5 C6 56.4(5) 10_556 . ?
C4 C5 C8 121.0(3) . . ?
C4 C5 C8 121.0(3) 10_556 . ?
C6 C5 C8 118.3(3) 10_556 . ?
C6 C5 C8 118.3(3) . . ?
C6 C6 C7 89.9(3) 10_556 . ?
C6 C6 C5 61.8(2) 10_556 . ?
C7 C6 C5 118.9(4) . . ?
C6 C6 C7 46.1(2) 10_556 10_556 ?
C5 C6 C7 91.2(3) . 10_556 ?
C7 C7 C6 90.1(3) 10_556 . ?
C7 C7 C2 61.9(2) 10_556 . ?
C6 C7 C2 117.9(4) . . ?
C7 C7 C6 46.1(2) 10_556 10_556 ?
C2 C7 C6 90.5(3) . 10_556 ?
C9 C8 C9 119.7(3) 3_565 . ?
C9 C8 C5 119.8(3) 3_565 . ?
C9 C8 C5 120.5(3) . . ?
C8 C9 C8 120.3(3) 2_665 . ?
O7 C10 O6 125.6(2) . . ?
O7 C10 C11 116.7(2) . . ?
O6 C10 C11 117.8(2) . . ?
C12 C11 C13 120.7(2) . . ?
C12 C11 C10 119.7(2) . . ?
C13 C11 C10 119.6(2) . . ?
C11 C12 C13 119.2(2) . 7_566 ?
C11 C13 C12 120.1(2) . 7_566 ?
C11 C13 N1 124.9(4) . . ?
C12 C13 N1 114.9(4) 7_566 . ?
O4 C14 O5 126.04(18) . . ?
O4 C14 C15 117.35(19) . . ?
O5 C14 C15 116.59(19) . . ?
C20 C15 C16 120.70(19) . . ?
C20 C15 C14 119.6(2) . . ?
C16 C15 C14 119.7(2) . . ?
C17 C16 C15 118.0(2) . . ?
C16 C17 C18 122.3(2) . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 C21 120.1(2) . . ?
C17 C18 C21 120.7(2) . . ?
C18 C19 C20 120.4(2) . . ?
C15 C20 C19 119.4(2) . . ?
C23 C21 C22 120.5(2) . . ?
C23 C21 C18 119.89(19) . . ?
C22 C21 C18 119.58(19) . . ?
C21 C22 C21 120.2(3) 10_557 . ?
C21 C23 C24 118.8(2) . . ?
C23 C24 C23 121.0(3) . 10_557 ?
C23 C24 C25 119.50(13) . . ?
C23 C24 C25 119.50(13) 10_557 . ?
C26B C25 C26B 99.5(13) 10_557 . ?
C26B C25 C26A 45.1(3) 10_557 10_557 ?
C26B C25 C26A 119.0(3) . 10_557 ?
C26B C25 C26A 119.0(3) 10_557 . ?
C26B C25 C26A 45.1(3) . . ?
C26A C25 C26A 102.5(13) 10_557 . ?
C26B C25 C24 120.9(4) 10_557 . ?
C26B C25 C24 120.9(4) . . ?
C26A C25 C24 120.1(4) 10_557 . ?
C26A C25 C24 120.1(4) . . ?
C27A C26A C25 121.6(6) . . ?
C26A C27A C28 118.9(5) . . ?
C25 C26B C27B 119.3(6) . . ?
C28 C27B C26B 120.4(5) . . ?
C27B C28 C27B 102.2(11) . 10_557 ?
C27B C28 C27A 120.6(3) 10_557 . ?
C27B C28 C27A 120.6(3) . 10_557 ?
C27A C28 C27A 104.7(10) . 10_557 ?
C27B C28 C29 121.2(3) . . ?
C27B C28 C29 121.2(3) 10_557 . ?
C27A C28 C29 118.2(4) . . ?
C27A C28 C29 118.2(4) 10_557 . ?
O8 C29 O8 125.3(3) 10_557 . ?
O8 C29 C28 117.31(13) 10_557 . ?
O8 C29 C28 117.31(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O8 1.9181(13) 9_556 ?
Zn1 O5 1.9232(13) . ?
Zn1 O1 1.9436(9) . ?
Zn1 O6 1.9454(14) . ?
Zn1 Zn1 3.1544(4) 10_556 ?
Zn2 O3 1.920(2) . ?
Zn2 O4 1.9314(13) 10_556 ?
Zn2 O4 1.9314(13) . ?
Zn2 O1 1.9479(14) . ?
Zn2 Zn3 3.1590(4) . ?
Zn3 O2 1.9237(19) . ?
Zn3 O1 1.9311(15) . ?
Zn3 O7 1.9424(14) 10_556 ?
Zn3 O7 1.9424(14) . ?
O1 Zn1 1.9436(9) 10_556 ?
O2 C1 1.249(3) . ?
O3 C1 1.214(3) . ?
O4 C14 1.248(2) . ?
O5 C14 1.256(2) . ?
O6 C10 1.250(2) . ?
O7 C10 1.241(2) . ?
O8 C29 1.2441(16) . ?
O8 Zn1 1.9181(13) 8_556 ?
C1 C2 1.511(4) . ?
C2 C3 1.392(4) . ?
C2 C3 1.392(4) 10_556 ?
C2 C7 1.435(4) . ?
C2 C7 1.435(4) 10_556 ?
C3 C3 1.064(11) 10_556 ?
C3 C4 1.393(5) . ?
C3 C4 1.716(6) 10_556 ?
C4 C4 0.943(13) 10_556 ?
C4 C5 1.343(5) . ?
C4 C3 1.716(6) 10_556 ?
C5 C4 1.343(5) 10_556 ?
C5 C6 1.436(5) 10_556 ?
C5 C6 1.436(5) . ?
C5 C8 1.499(4) . ?
C6 C6 1.358(12) 10_556 ?
C6 C7 1.408(5) . ?
C6 C7 1.954(7) 10_556 ?
C7 C7 1.353(11) 10_556 ?
C7 C6 1.954(7) 10_556 ?
C8 C9 1.380(4) 3_565 ?
C8 C9 1.405(4) . ?
C9 C8 1.380(4) 2_665 ?
C10 C11 1.503(3) . ?
C11 C12 1.368(3) . ?
C11 C13 1.389(3) . ?
C12 C13 1.402(3) 7_566 ?
C13 C12 1.402(3) 7_566 ?
C13 N1 1.437(7) . ?
C14 C15 1.494(3) . ?
C15 C20 1.390(3) . ?
C15 C16 1.410(3) . ?
C16 C17 1.387(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.380(3) . ?
C18 C21 1.483(3) . ?
C19 C20 1.411(3) . ?
C21 C23 1.407(3) . ?
C21 C22 1.407(2) . ?
C22 C21 1.407(2) 10_557 ?
C23 C24 1.421(2) . ?
C24 C23 1.421(2) 10_557 ?
C24 C25 1.476(4) . ?
C25 C26B 1.379(10) 10_557 ?
C25 C26B 1.379(10) . ?
C25 C26A 1.428(12) 10_557 ?
C25 C26A 1.428(12) . ?
C26A C27A 1.353(9) . ?
C27A C28 1.416(7) . ?
C26B C27B 1.413(9) . ?
C27B C28 1.372(6) . ?
C28 C27B 1.372(6) 10_557 ?
C28 C27A 1.416(7) 10_557 ?
C28 C29 1.500(4) . ?
C29 O8 1.2441(16) 10_557 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn2 Zn3 O2 0.0 . . . . ?
O4 Zn2 Zn3 O2 -97.82(5) 10_556 . . . ?
O4 Zn2 Zn3 O2 97.82(5) . . . . ?
O1 Zn2 Zn3 O2 180.0 . . . . ?
O3 Zn2 Zn3 O1 180.0 . . . . ?
O4 Zn2 Zn3 O1 82.18(5) 10_556 . . . ?
O4 Zn2 Zn3 O1 -82.18(5) . . . . ?
O3 Zn2 Zn3 O7 103.23(5) . . . 10_556 ?
O4 Zn2 Zn3 O7 5.40(8) 10_556 . . 10_556 ?
O4 Zn2 Zn3 O7 -158.95(7) . . . 10_556 ?
O1 Zn2 Zn3 O7 -76.77(5) . . . 10_556 ?
O3 Zn2 Zn3 O7 -103.23(5) . . . . ?
O4 Zn2 Zn3 O7 158.95(7) 10_556 . . . ?
O4 Zn2 Zn3 O7 -5.40(8) . . . . ?
O1 Zn2 Zn3 O7 76.77(5) . . . . ?
O2 Zn3 O1 Zn1 -120.25(5) . . . 10_556 ?
O7 Zn3 O1 Zn1 0.82(8) 10_556 . . 10_556 ?
O7 Zn3 O1 Zn1 118.68(6) . . . 10_556 ?
Zn2 Zn3 O1 Zn1 -120.25(5) . . . 10_556 ?
O2 Zn3 O1 Zn1 120.25(5) . . . . ?
O7 Zn3 O1 Zn1 -118.68(6) 10_556 . . . ?
O7 Zn3 O1 Zn1 -0.82(8) . . . . ?
Zn2 Zn3 O1 Zn1 120.25(5) . . . . ?
O2 Zn3 O1 Zn2 0.0 . . . . ?
O7 Zn3 O1 Zn2 121.07(5) 10_556 . . . ?
O7 Zn3 O1 Zn2 -121.07(5) . . . . ?
O8 Zn1 O1 Zn3 125.57(7) 9_556 . . . ?
O5 Zn1 O1 Zn3 -114.28(7) . . . . ?
O6 Zn1 O1 Zn3 4.36(8) . . . . ?
Zn1 Zn1 O1 Zn3 120.46(10) 10_556 . . . ?
O8 Zn1 O1 Zn1 5.11(9) 9_556 . . 10_556 ?
O5 Zn1 O1 Zn1 125.26(7) . . . 10_556 ?
O6 Zn1 O1 Zn1 -116.10(7) . . . 10_556 ?
O8 Zn1 O1 Zn2 -114.51(7) 9_556 . . . ?
O5 Zn1 O1 Zn2 5.64(8) . . . . ?
O6 Zn1 O1 Zn2 124.28(7) . . . . ?
Zn1 Zn1 O1 Zn2 -119.62(10) 10_556 . . . ?
O3 Zn2 O1 Zn3 0.0 . . . . ?
O4 Zn2 O1 Zn3 -115.22(5) 10_556 . . . ?
O4 Zn2 O1 Zn3 115.22(5) . . . . ?
O3 Zn2 O1 Zn1 120.53(5) . . . 10_556 ?
O4 Zn2 O1 Zn1 5.32(8) 10_556 . . 10_556 ?
O4 Zn2 O1 Zn1 -124.25(6) . . . 10_556 ?
Zn3 Zn2 O1 Zn1 120.53(5) . . . 10_556 ?
O3 Zn2 O1 Zn1 -120.53(5) . . . . ?
O4 Zn2 O1 Zn1 124.25(6) 10_556 . . . ?
O4 Zn2 O1 Zn1 -5.32(8) . . . . ?
Zn3 Zn2 O1 Zn1 -120.53(5) . . . . ?
O1 Zn3 O2 C1 0.0 . . . . ?
O7 Zn3 O2 C1 -122.41(5) 10_556 . . . ?
O7 Zn3 O2 C1 122.41(5) . . . . ?
Zn2 Zn3 O2 C1 0.0 . . . . ?
O4 Zn2 O3 C1 119.14(4) 10_556 . . . ?
O4 Zn2 O3 C1 -119.14(4) . . . . ?
O1 Zn2 O3 C1 0.0 . . . . ?
Zn3 Zn2 O3 C1 0.0 . . . . ?
O3 Zn2 O4 C14 114.04(19) . . . . ?
O4 Zn2 O4 C14 -131.14(16) 10_556 . . . ?
O1 Zn2 O4 C14 -3.7(2) . . . . ?
Zn3 Zn2 O4 C14 34.2(2) . . . . ?
O8 Zn1 O5 C14 124.77(18) 9_556 . . . ?
O1 Zn1 O5 C14 2.66(19) . . . . ?
O6 Zn1 O5 C14 -118.04(18) . . . . ?
Zn1 Zn1 O5 C14 39.3(2) 10_556 . . . ?
O8 Zn1 O6 C10 -129.18(19) 9_556 . . . ?
O5 Zn1 O6 C10 114.11(19) . . . . ?
O1 Zn1 O6 C10 -6.5(2) . . . . ?
Zn1 Zn1 O6 C10 -44.6(2) 10_556 . . . ?
O2 Zn3 O7 C10 -128.24(19) . . . . ?
O1 Zn3 O7 C10 -4.6(2) . . . . ?
O7 Zn3 O7 C10 115.62(18) 10_556 . . . ?
Zn2 Zn3 O7 C10 -41.8(2) . . . . ?
Zn2 O3 C1 O2 0.0 . . . . ?
Zn2 O3 C1 C2 180.0 . . . . ?
Zn3 O2 C1 O3 0.0 . . . . ?
Zn3 O2 C1 C2 180.0 . . . . ?
O3 C1 C2 C3 153.5(3) . . . . ?
O2 C1 C2 C3 -26.5(3) . . . . ?
O3 C1 C2 C3 -153.5(3) . . . 10_556 ?
O2 C1 C2 C3 26.5(3) . . . 10_556 ?
O3 C1 C2 C7 -32.0(3) . . . . ?
O2 C1 C2 C7 148.0(3) . . . . ?
O3 C1 C2 C7 32.0(3) . . . 10_556 ?
O2 C1 C2 C7 -148.0(3) . . . 10_556 ?
C7 C2 C3 C3 -69.8(3) . . . 10_556 ?
C7 C2 C3 C3 -125.8(3) 10_556 . . 10_556 ?
C1 C2 C3 C3 104.5(2) . . . 10_556 ?
C3 C2 C3 C4 74.1(5) 10_556 . . . ?
C7 C2 C3 C4 4.3(6) . . . . ?
C7 C2 C3 C4 -51.7(5) 10_556 . . . ?
C1 C2 C3 C4 178.6(4) . . . . ?
C3 C2 C3 C4 44.4(3) 10_556 . . 10_556 ?
C7 C2 C3 C4 -25.4(4) . . . 10_556 ?
C7 C2 C3 C4 -81.4(3) 10_556 . . 10_556 ?
C1 C2 C3 C4 148.9(2) . . . 10_556 ?
C3 C3 C4 C4 0.000(3) 10_556 . . 10_556 ?
C2 C3 C4 C4 -62.8(4) . . . 10_556 ?
C3 C3 C4 C5 67.1(5) 10_556 . . . ?
C2 C3 C4 C5 4.3(8) . . . . ?
C4 C3 C4 C5 67.1(5) 10_556 . . . ?
C2 C3 C4 C3 -62.8(4) . . . 10_556 ?
C4 C3 C4 C3 0.000(3) 10_556 . . 10_556 ?
C3 C4 C5 C4 -79.4(6) . . . 10_556 ?
C3 C4 C5 C4 -43.6(3) 10_556 . . 10_556 ?
C4 C4 C5 C6 125.3(3) 10_556 . . 10_556 ?
C3 C4 C5 C6 45.9(6) . . . 10_556 ?
C3 C4 C5 C6 81.7(4) 10_556 . . 10_556 ?
C4 C4 C5 C6 68.5(3) 10_556 . . . ?
C3 C4 C5 C6 -10.9(7) . . . . ?
C3 C4 C5 C6 24.9(5) 10_556 . . . ?
C4 C4 C5 C8 -103.0(2) 10_556 . . . ?
C3 C4 C5 C8 177.6(4) . . . . ?
C3 C4 C5 C8 -146.6(2) 10_556 . . . ?
C4 C5 C6 C6 81.4(3) . . . 10_556 ?
C4 C5 C6 C6 119.8(3) 10_556 . . 10_556 ?
C8 C5 C6 C6 -106.8(2) . . . 10_556 ?
C4 C5 C6 C7 8.8(7) . . . . ?
C4 C5 C6 C7 47.2(6) 10_556 . . . ?
C6 C5 C6 C7 -72.6(5) 10_556 . . . ?
C8 C5 C6 C7 -179.5(4) . . . . ?
C4 C5 C6 C7 44.4(4) . . . 10_556 ?
C4 C5 C6 C7 82.8(3) 10_556 . . 10_556 ?
C6 C5 C6 C7 -37.0(3) 10_556 . . 10_556 ?
C8 C5 C6 C7 -143.83(19) . . . 10_556 ?
C6 C6 C7 C7 0.000(1) 10_556 . . 10_556 ?
C5 C6 C7 C7 57.2(4) . . . 10_556 ?
C6 C6 C7 C2 -57.8(4) 10_556 . . . ?
C5 C6 C7 C2 -0.6(7) . . . . ?
C7 C6 C7 C2 -57.8(4) 10_556 . . . ?
C5 C6 C7 C6 57.2(4) . . . 10_556 ?
C7 C6 C7 C6 0.000(1) 10_556 . . 10_556 ?
C3 C2 C7 C7 -79.6(3) . . . 10_556 ?
C3 C2 C7 C7 -121.8(3) 10_556 . . 10_556 ?
C1 C2 C7 C7 105.9(2) . . . 10_556 ?
C3 C2 C7 C6 -5.9(6) . . . . ?
C3 C2 C7 C6 -48.1(5) 10_556 . . . ?
C7 C2 C7 C6 73.7(5) 10_556 . . . ?
C1 C2 C7 C6 179.6(4) . . . . ?
C3 C2 C7 C6 -41.9(4) . . . 10_556 ?
C3 C2 C7 C6 -84.1(3) 10_556 . . 10_556 ?
C7 C2 C7 C6 37.7(2) 10_556 . . 10_556 ?
C1 C2 C7 C6 143.6(2) . . . 10_556 ?
C4 C5 C8 C9 24.2(3) . . . 3_565 ?
C4 C5 C8 C9 -24.2(3) 10_556 . . 3_565 ?
C6 C5 C8 C9 147.5(3) 10_556 . . 3_565 ?
C6 C5 C8 C9 -147.5(3) . . . 3_565 ?
C4 C5 C8 C9 -155.8(3) . . . . ?
C4 C5 C8 C9 155.8(3) 10_556 . . . ?
C6 C5 C8 C9 -32.5(3) 10_556 . . . ?
C6 C5 C8 C9 32.5(3) . . . . ?
C9 C8 C9 C8 0.0 3_565 . . 2_665 ?
C5 C8 C9 C8 180.0 . . . 2_665 ?
Zn3 O7 C10 O6 4.3(3) . . . . ?
Zn3 O7 C10 C11 -174.99(13) . . . . ?
Zn1 O6 C10 O7 2.0(3) . . . . ?
Zn1 O6 C10 C11 -178.69(13) . . . . ?
O7 C10 C11 C12 1.1(3) . . . . ?
O6 C10 C11 C12 -178.3(2) . . . . ?
O7 C10 C11 C13 179.6(2) . . . . ?
O6 C10 C11 C13 0.2(3) . . . . ?
C13 C11 C12 C13 2.5(4) . . . 7_566 ?
C10 C11 C12 C13 -179.1(2) . . . 7_566 ?
C12 C11 C13 C12 -2.5(4) . . . 7_566 ?
C10 C11 C13 C12 179.1(2) . . . 7_566 ?
C12 C11 C13 N1 -177.5(5) . . . . ?
C10 C11 C13 N1 4.1(6) . . . . ?
Zn2 O4 C14 O5 14.1(3) . . . . ?
Zn2 O4 C14 C15 -164.27(14) . . . . ?
Zn1 O5 C14 O4 -13.6(3) . . . . ?
Zn1 O5 C14 C15 164.74(14) . . . . ?
O4 C14 C15 C20 -171.4(2) . . . . ?
O5 C14 C15 C20 10.1(3) . . . . ?
O4 C14 C15 C16 9.6(3) . . . . ?
O5 C14 C15 C16 -169.0(2) . . . . ?
C20 C15 C16 C17 -3.1(4) . . . . ?
C14 C15 C16 C17 175.9(2) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C19 1.7(5) . . . . ?
C16 C17 C18 C21 -177.7(3) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C21 C18 C19 C20 178.3(3) . . . . ?
C16 C15 C20 C19 3.7(4) . . . . ?
C14 C15 C20 C19 -175.3(2) . . . . ?
C18 C19 C20 C15 -1.6(4) . . . . ?
C19 C18 C21 C23 153.0(3) . . . . ?
C17 C18 C21 C23 -27.6(4) . . . . ?
C19 C18 C21 C22 -27.1(5) . . . . ?
C17 C18 C21 C22 152.2(3) . . . . ?
C23 C21 C22 C21 3.7(6) . . . 10_557 ?
C18 C21 C22 C21 -176.1(2) . . . 10_557 ?
C22 C21 C23 C24 -2.6(5) . . . . ?
C18 C21 C23 C24 177.2(3) . . . . ?
C21 C23 C24 C23 1.6(6) . . . 10_557 ?
C21 C23 C24 C25 -178.9(3) . . . . ?
C23 C24 C25 C26B -152.6(11) . . . 10_557 ?
C23 C24 C25 C26B 27.0(12) 10_557 . . 10_557 ?
C23 C24 C25 C26B -27.0(12) . . . . ?
C23 C24 C25 C26B 152.6(11) 10_557 . . . ?
C23 C24 C25 C26A 154.6(11) . . . 10_557 ?
C23 C24 C25 C26A -25.8(12) 10_557 . . 10_557 ?
C23 C24 C25 C26A 25.8(12) . . . . ?
C23 C24 C25 C26A -154.6(11) 10_557 . . . ?
C26B C25 C26A C27A -4(2) 10_557 . . . ?
C26B C25 C26A C27A -77.8(9) . . . . ?
C26A C25 C26A C27A 40.9(18) 10_557 . . . ?
C24 C25 C26A C27A 177.2(6) . . . . ?
C25 C26A C27A C28 0.7(12) . . . . ?
C26B C25 C26B C27B -49.8(17) 10_557 . . . ?
C26A C25 C26B C27B -6(2) 10_557 . . . ?
C26A C25 C26B C27B 72.0(8) . . . . ?
C24 C25 C26B C27B 175.3(6) . . . . ?
C25 C26B C27B C28 4.8(11) . . . . ?
C26B C27B C28 C27B 41.8(16) . . . 10_557 ?
C26B C27B C28 C27A -80.1(8) . . . . ?
C26B C27B C28 C27A -1(2) . . . 10_557 ?
C26B C27B C28 C29 -179.6(6) . . . . ?
C26A C27A C28 C27B 75.5(9) . . . . ?
C26A C27A C28 C27B 1(2) . . . 10_557 ?
C26A C27A C28 C27A -43.6(17) . . . 10_557 ?
C26A C27A C28 C29 -177.7(6) . . . . ?
Zn1 O8 C29 O8 1.1(5) 8_556 . . 10_557 ?
Zn1 O8 C29 C28 -176.03(18) 8_556 . . . ?
C27B C28 C29 O8 -154.1(10) . . . 10_557 ?
C27B C28 C29 O8 -23.3(11) 10_557 . . 10_557 ?
C27A C28 C29 O8 155.3(10) . . . 10_557 ?
C27A C28 C29 O8 27.3(11) 10_557 . . 10_557 ?
C27B C28 C29 O8 23.3(11) . . . . ?
C27B C28 C29 O8 154.1(10) 10_557 . . . ?
C27A C28 C29 O8 -27.3(11) . . . . ?
C27A C28 C29 O8 -155.3(10) 10_557 . . . ?
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 -0.006 -0.004 -0.008 21306.0 6768.6
