#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:33:25 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062667.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_7062667
loop_
_publ_author_name
'Cen, Peipei'
'Ma, Tongtong'
'Jiang, Fujunrui'
'Zhang, Fengyuan'
'He, Yanping'
'Ding, Runmei'
'Tian, Danian'
_publ_section_title
;
 Fluorescent cadmium(ii) metal--organic frameworks exhibit excellent
 stability and detection ability to Fe3+ and MnO4− ions
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16741
_journal_page_last               16747
_journal_paper_doi               10.1039/D3NJ02631K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C108 H64 Cd2 K O16'
_chemical_formula_sum            'C108 H64 Cd2 K O16'
_chemical_formula_weight         1881.49
_chemical_name_systematic        tetragonal
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-21 deposited with the CCDC.	2023-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0200(5)
_cell_length_b                   10.0200(5)
_cell_length_c                   88.189(4)
_cell_measurement_reflns_used    5907
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      46.895
_cell_measurement_theta_min      3.488
_cell_volume                     8854.2(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      190.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1873
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       101
_diffrn_reflns_limit_l_min       -101
_diffrn_reflns_number            92511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        50.406
_diffrn_reflns_theta_max         50.406
_diffrn_reflns_theta_min         3.488
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    3.269
_exptl_absorpt_correction_T_max  0.2959
_exptl_absorpt_correction_T_min  0.1957
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             3820
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
TITL ZNZ2232_0m_a     P 43 21 2    R = 0.14
CELL   10.0200   10.0200   88.1890     90.00     90.00     90.00
SPGR P43212
# Solvent Accessible Volume =      1094
# Electrons Found in S.A.V. =       285
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.425 0.460 0.754 !       3.05 eA-3
Q102 0.401 0.416 0.255 !       2.97 eA-3
C103 0.063 0.016 0.020 !       2.96 eA-3
Q104 0.440 0.353 0.751 !       2.95 eA-3
C105 0.019 0.030 0.499 !       2.46 eA-3
C106 0.866 0.938 0.493 !       2.03 eA-3
Q107 0.426 0.438-0.002 !       1.90 eA-3
Q108 0.545 0.032 0.250 !       1.80 eA-3
Q109 0.909 0.897 0.016 !       1.63 eA-3
Q110 0.963 0.979 0.015 !       1.62 eA-3
Q111 0.880 0.874 0.988 !       1.59 eA-3
Q112 0.558 0.431 0.740 !       1.54 eA-3
Q113 0.584 0.498 0.280 !       1.49 eA-3
Q114 0.465 0.256 0.246 !       1.47 eA-3
Q115 0.948 0.028 0.018 !       1.45 eA-3
Q116 0.313 0.469 0.500 !       1.38 eA-3
Q117 0.997 0.544 0.012 !       1.35 eA-3
Q118 0.504 0.334 0.221 !       1.27 eA-3
Q119 0.573 0.218 0.247 !       1.26 eA-3
Q120 0.535 1.015 0.011 !       1.25 eA-3
Q121 0.973 0.870 0.750 !       1.20 eA-3
Q122 0.599 0.506 0.780 !       1.19 eA-3
Q123 0.586 0.351 0.228 !       1.19 eA-3
Q124 0.328 0.559 0.781 !       1.16 eA-3
Q125 0.520 0.337 0.724 !       1.15 eA-3
Q126 0.723 0.466 0.238 !       1.15 eA-3
Q127 0.984 0.721 0.479 !       1.05 eA-3
Q128 0.965 1.005 0.133 !       1.04 eA-3
Q129 0.739 0.969 0.525 !       1.01 eA-3
Q130 0.446 0.697 0.875 !       0.99 eA-3
Q131 0.149 0.848 0.751 !       0.99 eA-3
Q132 0.559 0.117 0.249 !       0.95 eA-3
Q133 0.546 0.497 0.601 !       0.94 eA-3
Q134 0.649 0.231 0.238 !       0.90 eA-3
Q135 0.083 0.572 0.273 !       0.87 eA-3
Q136 0.511 0.481 0.914 !       0.86 eA-3
Q137 0.601 0.434 0.305 !       0.86 eA-3
Q138 0.113 0.538 0.268 !       0.85 eA-3
Q139 0.617 0.964 0.983 !       0.85 eA-3
Q140 0.045 0.907 0.645 !       0.84 eA-3
Q141 0.564 0.808 0.004 !       0.81 eA-3
Q142 0.138 0.997 0.071 !       0.81 eA-3
Q143 0.626 0.184 0.752 !       0.79 eA-3
Q144 0.841 0.269 0.499 !       0.78 eA-3
Q145 0.469 0.124 0.250 !       0.77 eA-3
Q146 0.095 0.972 0.635 !       0.76 eA-3
Q147 0.849 0.963 0.655 !       0.76 eA-3
Q148 0.975 1.010 0.457 !       0.76 eA-3
Q149 0.411 0.425 0.900 !       0.75 eA-3
Q150 0.909 0.252 0.566 !       0.75 eA-3
Q151 0.792 0.849 0.534 !       0.74 eA-3
Q152 0.130 0.714 0.509 !       0.74 eA-3
Q153 0.093 0.032 0.953 !       0.74 eA-3
Q154 0.031 0.475 0.273 !       0.74 eA-3
Q155 0.128 0.879 0.139 !       0.73 eA-3
Q156 0.370 0.223 0.247 !       0.73 eA-3
Q157 0.086 0.083 0.367 !       0.73 eA-3
Q158 0.092 0.368 0.238 !       0.73 eA-3
Q159 0.288 0.712 0.512 !       0.72 eA-3
Q160 0.345 0.354 0.659 !       0.72 eA-3
Q161 0.855 0.942 0.453 !       0.71 eA-3
Q162 0.784 0.868 0.527 !       0.71 eA-3
Q163 0.889 0.761 0.012 !       0.71 eA-3
Q164 0.503 0.474 0.301 !       0.71 eA-3
Q165 0.379 0.341 0.225 !       0.70 eA-3
Q166 0.084 1.005 0.452 !       0.70 eA-3
C167 0.096 1.002 0.135 !       0.70 eA-3
Q168 0.866 0.123 0.860 !       0.70 eA-3
Q169 0.880 0.062 0.964 !       0.70 eA-3
Q170 0.674 0.811 0.036 !       0.70 eA-3
Q171 0.549 0.226 0.742 !       0.69 eA-3
Q172 0.892 0.619 0.027 !       0.69 eA-3
Q173 0.433 0.846 0.764 !       0.69 eA-3
Q174 0.346 0.396 0.599 !       0.69 eA-3
Q175 0.852 1.002 0.131 !       0.68 eA-3
Q176 0.565 0.481 0.095 !       0.67 eA-3
Q177 0.354 0.529 0.686 !       0.66 eA-3
Q178 0.323 0.352 0.726 !       0.66 eA-3
Q179 0.970 0.577 0.776 !       0.66 eA-3
Q180 0.116 0.593 0.777 !       0.66 eA-3
Q181 0.245 0.694 0.819 !       0.65 eA-3
Q182 0.438 0.438 0.500 !       0.65 eA-3
C183 0.023 0.941 0.140 !       0.64 eA-3
Q184 0.659 0.348 0.177 !       0.64 eA-3
Q185 0.621 0.849 0.107 !       0.64 eA-3
Q186 0.562 0.807 0.696 !       0.64 eA-3
Q187 0.743 0.344 0.470 !       0.64 eA-3
Q188 0.645 0.778 0.033 !       0.63 eA-3
Q189 1.001 1.006 0.066 !       0.63 eA-3
Q190 0.261 0.743 0.010 !       0.63 eA-3
Q191 0.075 0.650 0.211 !       0.62 eA-3
Q192 0.294 0.810 0.345 !       0.62 eA-3
Q193 0.593 0.855 0.496 !       0.62 eA-3
Q194 0.788 0.438 0.742 !       0.62 eA-3
Q195 0.096 0.228 0.088 !       0.61 eA-3
Q196 0.509 0.191 0.983 !       0.61 eA-3
Q197 0.286 0.687 0.791 !       0.61 eA-3
Q198 0.841 0.970 0.632 !       0.61 eA-3
Q199 0.097 0.725 0.749 !       0.61 eA-3
;
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         7054
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_gt           0.1204
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1478P)²+103.2432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3306
_refine_ls_wR_factor_ref         0.3745
_reflns_Friedel_coverage         0.642
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4025
_reflns_number_total             7054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02631k2.cif
_cod_data_source_block           znz2232_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7062666--7062667.cif.'
_cod_original_cell_volume        8854.2(10)
_cod_database_code               7062667
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.96(5)
 0.04(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C27-C28 = C37-C40
 1.51 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
 C42(H42), C43(H43), C45(H45), C46(H46), C49(H49), C48(H48), C51(H51), C52(H52),
  C54(H54)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_original_sample_id CC5
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-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_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
O1 O -0.9627(18) 0.3011(18) -0.23442(16) 0.076(4) Uani 1 1 d . U . . .
K1 K -0.4265(7) 0.5735(7) 0.000000 0.110(3) Uani 1 2 d S T P . .
O2 O -0.878(2) 0.501(2) -0.23059(17) 0.098(5) Uani 1 1 d . U . . .
O3 O -0.924(2) 0.405(2) -0.0158(2) 0.104(5) Uani 1 1 d . U . . .
O4 O -0.710(2) 0.480(2) -0.01297(19) 0.095(5) Uani 1 1 d . U . . .
O5 O -0.1000(19) -0.217(2) -0.23759(15) 0.089(5) Uani 1 1 d . U . . .
O6 O -0.169(2) -0.424(2) -0.23315(18) 0.104(6) Uani 1 1 d . U . . .
O7 O -0.196(2) -0.374(2) -0.01484(18) 0.095(5) Uani 1 1 d . U . . .
O8 O -0.012(2) -0.295(3) -0.0195(2) 0.117(6) Uani 1 1 d . U . . .
C1 C -0.899(3) 0.382(3) -0.2272(2) 0.079(4) Uani 1 1 d . U . . .
C2 C -0.841(3) 0.341(2) -0.2118(2) 0.067(4) Uani 1 1 d . U . . .
C3 C -0.834(2) 0.210(3) -0.2083(2) 0.065(5) Uani 1 1 d . U . . .
H3 H -0.856226 0.144393 -0.215638 0.078 Uiso 1 1 calc R U . . .
C4 C -0.792(2) 0.170(2) -0.19344(17) 0.064(5) Uani 1 1 d . U . . .
H4 H -0.783125 0.078381 -0.190983 0.077 Uiso 1 1 calc R U . . .
C5 C -0.764(2) 0.268(2) -0.1826(2) 0.058(4) Uani 1 1 d . U . . .
C6 C -0.770(2) 0.402(2) -0.1869(2) 0.060(4) Uani 1 1 d . U . . .
H6 H -0.744587 0.470063 -0.179966 0.072 Uiso 1 1 calc R U . . .
C7 C -0.813(2) 0.436(2) -0.2011(2) 0.064(4) Uani 1 1 d . U . . .
H7 H -0.824346 0.527598 -0.203585 0.077 Uiso 1 1 calc R U . . .
C8 C -0.716(2) 0.224(2) -0.1670(2) 0.061(4) Uani 1 1 d . U . . .
C9 C -0.662(2) 0.311(2) -0.15696(17) 0.056(4) Uani 1 1 d . U . . .
H9 H -0.657344 0.402159 -0.159827 0.068 Uiso 1 1 calc R U . . .
C10 C -0.614(2) 0.276(2) -0.1428(2) 0.053(4) Uani 1 1 d . U . . .
H10 H -0.580597 0.341252 -0.135944 0.064 Uiso 1 1 calc R U . . .
C11 C -0.6174(18) 0.138(2) -0.13891(18) 0.050(4) Uani 1 1 d . U . . .
C12 C -0.6915(19) 0.047(2) -0.1488(2) 0.061(4) Uani 1 1 d . U . . .
H12 H -0.710517 -0.040256 -0.145352 0.073 Uiso 1 1 calc R U . . .
C13 C -0.731(2) 0.082(3) -0.16180(18) 0.067(5) Uani 1 1 d . U . . .
H13 H -0.770086 0.017896 -0.168352 0.081 Uiso 1 1 calc R U . . .
C14 C -0.548(2) 0.091(2) -0.12452(18) 0.054(4) Uani 1 1 d . U . . .
C15 C -0.594(2) 0.155(2) -0.1104(2) 0.061(4) Uani 1 1 d . U . . .
C16 C -0.726(2) 0.147(2) -0.1061(2) 0.061(4) Uani 1 1 d . U . . .
H16 H -0.791245 0.114117 -0.112905 0.073 Uiso 1 1 calc R U . . .
C17 C -0.762(2) 0.188(2) -0.0914(2) 0.060(4) Uani 1 1 d . U . . .
H17 H -0.851417 0.176039 -0.088264 0.072 Uiso 1 1 calc R U . . .
C18 C -0.675(2) 0.244(2) -0.0815(2) 0.060(4) Uani 1 1 d . U . . .
C19 C -0.539(2) 0.260(3) -0.0868(2) 0.064(4) Uani 1 1 d . U . . .
H19 H -0.474438 0.298921 -0.080289 0.077 Uiso 1 1 calc R U . . .
C20 C -0.505(2) 0.221(2) -0.1007(2) 0.066(5) Uani 1 1 d . U . . .
H20 H -0.417059 0.238669 -0.104201 0.079 Uiso 1 1 calc R U . . .
C21 C -0.843(3) 0.307(3) -0.0616(2) 0.070(5) Uani 1 1 d . U . . .
H21 H -0.910867 0.295741 -0.068967 0.083 Uiso 1 1 calc R U . . .
C22 C -0.879(3) 0.346(3) -0.0471(2) 0.079(5) Uani 1 1 d . U . . .
H22 H -0.970238 0.358907 -0.044629 0.094 Uiso 1 1 calc R U . . .
C23 C -0.779(3) 0.366(3) -0.0358(3) 0.080(4) Uani 1 1 d . U . . .
C24 C -0.638(3) 0.348(3) -0.0403(2) 0.074(5) Uani 1 1 d . U . . .
H24 H -0.565720 0.370032 -0.033700 0.089 Uiso 1 1 calc R U . . .
C26 C -0.811(3) 0.418(4) -0.0206(3) 0.094(5) Uani 1 1 d . U . . .
C25 C -0.712(3) 0.283(3) -0.0657(2) 0.066(4) Uani 1 1 d . U . . .
C27 C -0.451(2) -0.008(3) -0.12527(18) 0.059(4) Uani 1 1 d D U . . .
C28 C -0.3917(19) -0.059(2) -0.13997(18) 0.065(4) Uani 1 1 d D U . . .
C29 C -0.326(2) 0.027(3) -0.1504(2) 0.072(5) Uani 1 1 d . U . . .
H29 H -0.307578 0.116294 -0.147557 0.086 Uiso 1 1 calc R U . . .
C30 C -0.291(3) -0.014(3) -0.1637(2) 0.070(5) Uani 1 1 d . U . . .
H30 H -0.249103 0.047897 -0.170262 0.084 Uiso 1 1 calc R U . . .
C31 C -0.311(2) -0.144(3) -0.1692(2) 0.066(4) Uani 1 1 d . U . . .
C32 C -0.360(3) -0.231(3) -0.1586(2) 0.068(5) Uani 1 1 d . U . . .
H32 H -0.366742 -0.322860 -0.160979 0.082 Uiso 1 1 calc R U . . .
C33 C -0.402(3) -0.184(3) -0.1443(2) 0.066(5) Uani 1 1 d . U . . .
H33 H -0.439721 -0.246897 -0.137408 0.079 Uiso 1 1 calc R U . . .
C34 C -0.273(3) -0.186(3) -0.1849(2) 0.070(4) Uani 1 1 d . U . . .
C35 C -0.253(3) -0.085(3) -0.1961(2) 0.077(5) Uani 1 1 d . U . . .
H35 H -0.263561 0.006969 -0.193850 0.093 Uiso 1 1 calc R U . . .
C36 C -0.216(3) -0.129(3) -0.2111(2) 0.078(5) Uani 1 1 d . U . . .
H36 H -0.200367 -0.065548 -0.218861 0.093 Uiso 1 1 calc R U . . .
C37 C -0.202(3) -0.263(3) -0.2142(2) 0.075(4) Uani 1 1 d D U . . .
C38 C -0.221(3) -0.354(3) -0.2032(2) 0.079(5) Uani 1 1 d . U . . .
H38 H -0.206879 -0.445097 -0.205548 0.095 Uiso 1 1 calc R U . . .
C39 C -0.259(3) -0.319(3) -0.1888(3) 0.079(5) Uani 1 1 d . U . . .
H39 H -0.276349 -0.386780 -0.181523 0.094 Uiso 1 1 calc R U . . .
C40 C -0.149(3) -0.299(4) -0.2298(2) 0.086(5) Uani 1 1 d D U . . .
C41 C -0.396(2) -0.072(2) -0.1117(2) 0.058(4) Uani 1 1 d . U . . .
C42 C -0.475(2) -0.1386(19) -0.1013(2) 0.063(4) Uani 1 1 d . U . . .
H42 H -0.565387 -0.157820 -0.103763 0.076 Uiso 1 1 calc R U . . .
C43 C -0.424(2) -0.177(3) -0.0874(2) 0.065(4) Uani 1 1 d . U . . .
H43 H -0.483539 -0.219546 -0.080480 0.078 Uiso 1 1 calc R U . . .
C44 C -0.292(2) -0.159(2) -0.0829(2) 0.062(4) Uani 1 1 d . U . . .
C45 C -0.216(3) -0.098(2) -0.0936(2) 0.061(4) Uani 1 1 d . U . . .
H45 H -0.124328 -0.084149 -0.091161 0.073 Uiso 1 1 calc R U . . .
C46 C -0.258(2) -0.053(2) -0.1078(2) 0.058(4) Uani 1 1 d . U . . .
H46 H -0.198129 -0.011553 -0.114596 0.070 Uiso 1 1 calc R U . . .
C47 C -0.248(2) -0.192(3) -0.0681(2) 0.068(4) Uani 1 1 d . U . . .
C49 C -0.291(3) -0.242(3) -0.0422(3) 0.083(5) Uani 1 1 d . U . . .
H49 H -0.357133 -0.257608 -0.034692 0.099 Uiso 1 1 calc R U . . .
C48 C -0.332(3) -0.209(3) -0.0553(2) 0.075(5) Uani 1 1 d . U . . .
H48 H -0.425015 -0.195089 -0.056580 0.090 Uiso 1 1 calc R U . . .
C50 C -0.164(3) -0.257(3) -0.0382(3) 0.085(5) Uani 1 1 d . U . . .
C51 C -0.071(3) -0.237(3) -0.0500(3) 0.081(5) Uani 1 1 d . U . . .
H51 H 0.021933 -0.243520 -0.048157 0.097 Uiso 1 1 calc R U . . .
C52 C -0.118(3) -0.208(3) -0.0640(3) 0.074(5) Uani 1 1 d . U . . .
H52 H -0.053135 -0.198012 -0.071811 0.089 Uiso 1 1 calc R U . . .
C53 C -0.116(4) -0.303(4) -0.0235(3) 0.096(5) Uani 1 1 d . U . . .
C54 C -0.618(3) 0.298(3) -0.0542(2) 0.072(5) Uani 1 1 d . U . . .
H54 H -0.530100 0.268638 -0.056527 0.087 Uiso 1 1 calc R U . . .
Cd1_2 Cd -0.0438(2) -0.52321(19) -0.24986(2) 0.0861(8) Uani 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 0.0137 0.0067 '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'
Cd Cd 0.1061 3.6794 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
C1 O1 K1 169.0(19) . 2_454 ?
C1 O1 Cd1_2 89.1(15) . 1_465 ?
Cd1_2 O1 K1 100.5(5) 1_465 2_454 ?
O1 K1 O1 146.7(8) 4_445 7_354 ?
O1 K1 O4 139.3(6) 7_354 6_465 ?
O1 K1 O4 73.7(5) 4_445 6_465 ?
O1 K1 O4 73.7(5) 7_354 . ?
O1 K1 O4 139.3(6) 4_445 . ?
O1 K1 O5 75.0(5) 7_354 4_455 ?
O1 K1 O5 127.1(4) 7_354 7_454 ?
O1 K1 O5 127.1(4) 4_445 4_455 ?
O1 K1 O5 75.0(5) 4_445 7_454 ?
O1 K1 Cd1_2 116.3(5) 7_354 4 ?
O1 K1 Cd1_2 35.1(3) 7_354 7_464 ?
O1 K1 Cd1_2 116.3(5) 4_445 7_464 ?
O1 K1 Cd1_2 35.1(3) 4_445 4 ?
O4 K1 O4 66.9(8) 6_465 . ?
O4 K1 Cd1_2 149.8(3) . 4 ?
O4 K1 Cd1_2 103.0(4) . 7_464 ?
O4 K1 Cd1_2 149.8(3) 6_465 7_464 ?
O4 K1 Cd1_2 103.0(4) 6_465 4 ?
O5 K1 O4 71.2(6) 4_455 6_465 ?
O5 K1 O4 47.4(4) 7_454 6_465 ?
O5 K1 O4 47.4(4) 4_455 . ?
O5 K1 O4 71.2(6) 7_454 . ?
O5 K1 O5 106.4(7) 7_454 4_455 ?
O5 K1 Cd1_2 159.2(3) 7_454 7_464 ?
O5 K1 Cd1_2 81.3(4) 4_455 7_464 ?
O5 K1 Cd1_2 81.3(4) 7_454 4 ?
O5 K1 Cd1_2 159.2(3) 4_455 4 ?
O7 K1 O1 86.7(6) 1_565 7_354 ?
O7 K1 O1 68.4(5) 1_565 4_445 ?
O7 K1 O1 86.7(6) 6_565 4_445 ?
O7 K1 O1 68.4(5) 6_565 7_354 ?
O7 K1 O4 129.9(5) 1_565 . ?
O7 K1 O4 126.6(6) 6_565 . ?
O7 K1 O4 129.9(5) 6_565 6_465 ?
O7 K1 O4 126.6(6) 1_565 6_465 ?
O7 K1 O5 161.6(6) 1_565 4_455 ?
O7 K1 O5 86.6(5) 6_565 4_455 ?
O7 K1 O5 161.6(6) 6_565 7_454 ?
O7 K1 O5 86.6(5) 1_565 7_454 ?
O7 K1 O7 84.3(9) 1_565 6_565 ?
O7 K1 Cd1_2 33.4(4) 1_565 4 ?
O7 K1 Cd1_2 82.3(5) 1_565 7_464 ?
O7 K1 Cd1_2 33.4(4) 6_565 7_464 ?
O7 K1 Cd1_2 82.3(5) 6_565 4 ?
Cd1_2 K1 Cd1_2 98.4(2) 4 7_464 ?
C1 O2 Cd1_2 87.6(15) . 1_465 ?
C26 O3 Cd1_2 125(2) . 4_455 ?
C26 O4 K1 165.1(17) . . ?
C40 O5 K1 153.0(18) . 2_554 ?
C40 O6 Cd1_2 120.3(17) . . ?
C53 O7 K1 155(2) . 1_545 ?
C53 O7 Cd1_2 93.7(18) . 4_545 ?
Cd1_2 O7 K1 106.9(6) 4_545 1_545 ?
C53 O8 Cd1_2 98(2) . 4_545 ?
O1 C1 O2 127(2) . . ?
O1 C1 C2 119(2) . . ?
O1 C1 Cd1_2 63.6(12) . 1_465 ?
O2 C1 C2 114(2) . . ?
O2 C1 Cd1_2 64.4(12) . 1_465 ?
C2 C1 Cd1_2 167(2) . 1_465 ?
C3 C2 C1 119(2) . . ?
C3 C2 C7 120.5(19) . . ?
C7 C2 C1 120(2) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 120(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 118.6(17) . . ?
C4 C5 C8 118.6(19) . . ?
C6 C5 C8 122.5(18) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120(2) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 122(2) . . ?
C6 C7 H7 119.2 . . ?
C9 C8 C5 122(2) . . ?
C9 C8 C13 116.4(18) . . ?
C13 C8 C5 121.4(18) . . ?
C8 C9 H9 117.6 . . ?
C8 C9 C10 125(2) . . ?
C10 C9 H9 117.6 . . ?
C9 C10 H10 121.5 . . ?
C9 C10 C11 117(2) . . ?
C11 C10 H10 121.5 . . ?
C10 C11 C12 118.2(16) . . ?
C10 C11 C14 119.6(18) . . ?
C12 C11 C14 122.2(18) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122(2) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 121(2) . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C11 114.9(18) . . ?
C27 C14 C11 120.3(16) . . ?
C27 C14 C15 124.8(16) . . ?
C16 C15 C14 120(2) . . ?
C16 C15 C20 118.0(19) . . ?
C20 C15 C14 122(2) . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 119(2) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 118.2 . . ?
C18 C17 C16 124(2) . . ?
C18 C17 H17 118.2 . . ?
C17 C18 C19 116.2(18) . . ?
C17 C18 C25 124(2) . . ?
C19 C18 C25 120(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120(2) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 118.8 . . ?
C19 C20 C15 122(2) . . ?
C19 C20 H20 118.8 . . ?
C22 C21 H21 118.6 . . ?
C25 C21 H21 118.6 . . ?
C25 C21 C22 123(2) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 118(2) . . ?
C22 C23 C26 122(2) . . ?
C26 C23 C24 119(2) . . ?
C23 C24 H24 122.4 . . ?
C54 C24 C23 115(2) . . ?
C54 C24 H24 122.4 . . ?
O3 C26 O4 125(3) . . ?
O3 C26 C23 119(3) . . ?
O4 C26 C23 117(3) . . ?
C21 C25 C18 122(2) . . ?
C21 C25 C54 116(2) . . ?
C54 C25 C18 122(2) . . ?
C14 C27 C28 123.9(17) . . ?
C14 C27 C41 122.5(15) . . ?
C41 C27 C28 113.6(17) . . ?
C29 C28 C27 122(2) . . ?
C33 C28 C27 123(2) . . ?
C33 C28 C29 115.3(18) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121(2) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 117.5 . . ?
C29 C30 C31 125(2) . . ?
C31 C30 H30 117.5 . . ?
C30 C31 C34 123(2) . . ?
C32 C31 C30 114(2) . . ?
C32 C31 C34 123(2) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 121(2) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 123(2) . . ?
C28 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C35 C34 C31 119(2) . . ?
C39 C34 C31 122(2) . . ?
C39 C34 C35 120(2) . . ?
C34 C35 H35 121.5 . . ?
C34 C35 C36 117(3) . . ?
C36 C35 H35 121.5 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 121(2) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C40 117(2) . . ?
C38 C37 C36 120.2(19) . . ?
C38 C37 C40 123(3) . . ?
C37 C38 H38 118.7 . . ?
C37 C38 C39 123(3) . . ?
C39 C38 H38 118.7 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120(3) . . ?
C38 C39 H39 120.0 . . ?
O5 C40 O6 127.3(18) . . ?
O5 C40 C37 120(3) . . ?
O6 C40 C37 112(3) . . ?
C42 C41 C27 123(2) . . ?
C42 C41 C46 116.9(19) . . ?
C46 C41 C27 120(2) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121(2) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 117.9 . . ?
C42 C43 C44 124(2) . . ?
C44 C43 H43 117.9 . . ?
C43 C44 C47 122(2) . . ?
C45 C44 C43 114(2) . . ?
C45 C44 C47 124(2) . . ?
C44 C45 H45 116.9 . . ?
C44 C45 C46 126(2) . . ?
C46 C45 H45 116.9 . . ?
C41 C46 H46 121.0 . . ?
C45 C46 C41 118(2) . . ?
C45 C46 H46 121.0 . . ?
C48 C47 C44 125(2) . . ?
C52 C47 C44 125(2) . . ?
C52 C47 C48 110(2) . . ?
C48 C49 H49 117.2 . . ?
C48 C49 C50 126(3) . . ?
C50 C49 H49 117.2 . . ?
C47 C48 H48 117.9 . . ?
C49 C48 C47 124(3) . . ?
C49 C48 H48 117.9 . . ?
C49 C50 C51 114(2) . . ?
C49 C50 C53 126(3) . . ?
C51 C50 C53 119(3) . . ?
C50 C51 H51 120.6 . . ?
C52 C51 C50 119(3) . . ?
C52 C51 H51 120.6 . . ?
C47 C52 H52 116.7 . . ?
C51 C52 C47 127(2) . . ?
C51 C52 H52 116.7 . . ?
O7 C53 C50 119(3) . . ?
O7 C53 Cd1_2 57.8(14) . 4_545 ?
O8 C53 O7 116(3) . . ?
O8 C53 C50 125(3) . . ?
O8 C53 Cd1_2 58.6(19) . 4_545 ?
C50 C53 Cd1_2 164(3) . 4_545 ?
C24 C54 C25 127(2) . . ?
C24 C54 H54 116.3 . . ?
C25 C54 H54 116.3 . . ?
O1 Cd1_2 K1 44.4(4) 1_645 2_544 ?
O1 Cd1_2 O2 55.1(6) 1_645 1_645 ?
O1 Cd1_2 O8 133.6(7) 1_645 2_444 ?
O1 Cd1_2 C1 27.4(7) 1_645 1_645 ?
O1 Cd1_2 C53 112.1(8) 1_645 2_444 ?
O2 Cd1_2 K1 98.9(5) 1_645 2_544 ?
O2 Cd1_2 C1 28.0(7) 1_645 1_645 ?
O2 Cd1_2 C53 164.0(9) 1_645 2_444 ?
O3 Cd1_2 O1 118.8(7) 2_554 1_645 ?
O3 Cd1_2 K1 119.4(6) 2_554 2_544 ?
O3 Cd1_2 O2 88.2(7) 2_554 1_645 ?
O3 Cd1_2 O7 101.3(7) 2_554 2_444 ?
O3 Cd1_2 O8 86.6(9) 2_554 2_444 ?
O3 Cd1_2 C1 107.1(9) 2_554 1_645 ?
O3 Cd1_2 C53 91.1(9) 2_554 2_444 ?
O6 Cd1_2 O1 98.5(7) . 1_645 ?
O6 Cd1_2 K1 114.6(7) . 2_544 ?
O6 Cd1_2 O2 82.7(8) . 1_645 ?
O6 Cd1_2 O3 126.0(9) . 2_554 ?
O6 Cd1_2 O7 121.3(8) . 2_444 ?
O6 Cd1_2 O8 94.7(8) . 2_444 ?
O6 Cd1_2 C1 88.2(8) . 1_645 ?
O6 Cd1_2 C53 110.3(10) . 2_444 ?
O7 Cd1_2 O1 83.9(7) 2_444 1_645 ?
O7 Cd1_2 K1 39.7(5) 2_444 2_544 ?
O7 Cd1_2 O2 136.5(7) 2_444 1_645 ?
O7 Cd1_2 O8 51.8(8) 2_444 2_444 ?
O7 Cd1_2 C1 110.9(8) 2_444 1_645 ?
O7 Cd1_2 C53 28.5(9) 2_444 2_444 ?
O8 Cd1_2 K1 89.8(6) 2_444 2_544 ?
O8 Cd1_2 O2 171.2(8) 2_444 1_645 ?
O8 Cd1_2 C1 160.7(9) 2_444 1_645 ?
O8 Cd1_2 C53 23.5(8) 2_444 2_444 ?
C1 Cd1_2 K1 71.7(7) 1_645 2_544 ?
C1 Cd1_2 C53 139.3(10) 1_645 2_444 ?
C53 Cd1_2 K1 67.6(7) 2_444 2_544 ?
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
O1 K1 2.884(18) 2_454 ?
O1 C1 1.22(3) . ?
O1 Cd1_2 2.370(16) 1_465 ?
K1 O4 3.21(2) . ?
K1 O4 3.21(2) 6_465 ?
K1 O5 3.12(2) 7_454 ?
K1 O5 3.12(2) 4_455 ?
K1 O7 2.70(2) 6_565 ?
K1 O7 2.70(2) 1_565 ?
K1 Cd1_2 4.052(7) 7_464 ?
K1 Cd1_2 4.052(7) 4 ?
O2 C1 1.24(3) . ?
O2 Cd1_2 2.388(17) 1_465 ?
O3 C26 1.21(3) . ?
O3 Cd1_2 2.22(2) 4_455 ?
O4 C26 1.36(4) . ?
O5 C40 1.18(3) . ?
O6 C40 1.30(4) . ?
O6 Cd1_2 2.175(17) . ?
O7 C53 1.32(4) . ?
O7 Cd1_2 2.332(19) 4_545 ?
O8 C53 1.11(3) . ?
O8 Cd1_2 2.37(2) 4_545 ?
C1 C2 1.54(3) . ?
C1 Cd1_2 2.65(2) 1_465 ?
C2 C3 1.35(3) . ?
C2 C7 1.37(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.43(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(3) . ?
C5 C6 1.40(3) . ?
C5 C8 1.52(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.36(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.35(3) . ?
C8 C13 1.50(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.39(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.42(3) . ?
C11 C12 1.47(3) . ?
C11 C14 1.53(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.26(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.48(3) . ?
C14 C27 1.38(3) . ?
C15 C16 1.38(3) . ?
C15 C20 1.40(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.41(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.35(3) . ?
C18 C19 1.45(3) . ?
C18 C25 1.49(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.34(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.39(3) . ?
C21 C25 1.38(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.42(4) . ?
C23 C24 1.49(4) . ?
C23 C26 1.47(3) . ?
C24 H24 0.9500 . ?
C24 C54 1.35(3) . ?
C25 C54 1.39(3) . ?
C27 C28 1.517(12) . ?
C27 C41 1.46(3) . ?
C28 C29 1.42(3) . ?
C28 C33 1.31(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.29(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.40(3) . ?
C31 C32 1.37(3) . ?
C31 C34 1.50(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.41(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.43(3) . ?
C34 C39 1.39(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.44(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.37(3) . ?
C37 C38 1.34(3) . ?
C37 C40 1.520(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.37(3) . ?
C39 H39 0.9500 . ?
C41 C42 1.38(3) . ?
C41 C46 1.44(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.38(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.39(3) . ?
C44 C45 1.36(3) . ?
C44 C47 1.42(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.39(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.42(3) . ?
C47 C52 1.36(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.26(3) . ?
C49 C50 1.34(4) . ?
C48 H48 0.9500 . ?
C50 C51 1.41(3) . ?
C50 C53 1.45(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.35(3) . ?
C52 H52 0.9500 . ?
C53 Cd1_2 2.75(3) 4_545 ?
C54 H54 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 16(4) . . . . ?
O1 C1 C2 C7 -156(3) . . . . ?
K1 O1 C1 O2 138(7) 2_454 . . . ?
K1 O1 C1 C2 -45(10) 2_454 . . . ?
K1 O1 C1 Cd1_2 150(9) 2_454 . . 1_465 ?
K1 O4 C26 O3 151(5) . . . . ?
K1 O4 C26 C23 -30(9) . . . . ?
K1 O5 C40 O6 144(3) 2_554 . . . ?
K1 O5 C40 C37 -34(6) 2_554 . . . ?
K1 O7 C53 O8 137(4) 1_545 . . . ?
K1 O7 C53 C50 -51(6) 1_545 . . . ?
K1 O7 C53 Cd1_2 147(5) 1_545 . . 4_545 ?
O2 C1 C2 C3 -167(3) . . . . ?
O2 C1 C2 C7 21(4) . . . . ?
C1 C2 C3 C4 -174(2) . . . . ?
C1 C2 C7 C6 175(2) . . . . ?
C2 C3 C4 C5 3(4) . . . . ?
C3 C2 C7 C6 4(4) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C3 C4 C5 C8 -178(2) . . . . ?
C4 C5 C6 C7 5(3) . . . . ?
C4 C5 C8 C9 167(2) . . . . ?
C4 C5 C8 C13 -15(3) . . . . ?
C5 C6 C7 C2 -5(4) . . . . ?
C5 C8 C9 C10 -178(2) . . . . ?
C5 C8 C13 C12 -180(2) . . . . ?
C6 C5 C8 C9 -8(3) . . . . ?
C6 C5 C8 C13 170(2) . . . . ?
C7 C2 C3 C4 -3(4) . . . . ?
C8 C5 C6 C7 180(2) . . . . ?
C8 C9 C10 C11 3(3) . . . . ?
C9 C8 C13 C12 -1(3) . . . . ?
C9 C10 C11 C12 -11(3) . . . . ?
C9 C10 C11 C14 171.1(18) . . . . ?
C10 C11 C12 C13 13(3) . . . . ?
C10 C11 C14 C15 58(3) . . . . ?
C10 C11 C14 C27 -124(2) . . . . ?
C11 C12 C13 C8 -7(3) . . . . ?
C11 C14 C15 C16 59(3) . . . . ?
C11 C14 C15 C20 -124(2) . . . . ?
C11 C14 C27 C28 10(4) . . . . ?
C11 C14 C27 C41 -170(2) . . . . ?
C12 C11 C14 C15 -121(2) . . . . ?
C12 C11 C14 C27 58(3) . . . . ?
C13 C8 C9 C10 4(3) . . . . ?
C14 C11 C12 C13 -169(2) . . . . ?
C14 C15 C16 C17 169(2) . . . . ?
C14 C15 C20 C19 -168(2) . . . . ?
C14 C27 C28 C29 58(3) . . . . ?
C14 C27 C28 C33 -119(3) . . . . ?
C14 C27 C41 C42 58(3) . . . . ?
C14 C27 C41 C46 -114(2) . . . . ?
C15 C14 C27 C28 -171(2) . . . . ?
C15 C14 C27 C41 8(4) . . . . ?
C15 C16 C17 C18 5(3) . . . . ?
C16 C15 C20 C19 9(3) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C16 C17 C18 C25 -178(2) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C17 C18 C25 C21 -22(4) . . . . ?
C17 C18 C25 C54 158(2) . . . . ?
C18 C19 C20 C15 -5(4) . . . . ?
C18 C25 C54 C24 171(3) . . . . ?
C19 C18 C25 C21 161(2) . . . . ?
C19 C18 C25 C54 -19(4) . . . . ?
C20 C15 C16 C17 -9(3) . . . . ?
C21 C22 C23 C24 1(4) . . . . ?
C21 C22 C23 C26 175(3) . . . . ?
C21 C25 C54 C24 -9(4) . . . . ?
C22 C21 C25 C18 -179(2) . . . . ?
C22 C21 C25 C54 2(4) . . . . ?
C22 C23 C24 C54 -8(4) . . . . ?
C22 C23 C26 O3 22(5) . . . . ?
C22 C23 C26 O4 -156(3) . . . . ?
C23 C24 C54 C25 12(4) . . . . ?
C24 C23 C26 O3 -164(3) . . . . ?
C24 C23 C26 O4 18(4) . . . . ?
C26 C23 C24 C54 178(3) . . . . ?
C25 C18 C19 C20 178(2) . . . . ?
C25 C21 C22 C23 2(4) . . . . ?
C27 C14 C15 C16 -120(3) . . . . ?
C27 C14 C15 C20 58(3) . . . . ?
C27 C28 C29 C30 -171(2) . . . . ?
C27 C28 C33 C32 173(2) . . . . ?
C27 C41 C42 C43 -168(2) . . . . ?
C27 C41 C46 C45 170(2) . . . . ?
C28 C27 C41 C42 -122(2) . . . . ?
C28 C27 C41 C46 66(3) . . . . ?
C28 C29 C30 C31 -1(4) . . . . ?
C29 C28 C33 C32 -4(3) . . . . ?
C29 C30 C31 C32 -6(4) . . . . ?
C29 C30 C31 C34 178(2) . . . . ?
C30 C31 C32 C33 8(4) . . . . ?
C30 C31 C34 C35 -19(4) . . . . ?
C30 C31 C34 C39 162(3) . . . . ?
C31 C32 C33 C28 -3(4) . . . . ?
C31 C34 C35 C36 180(2) . . . . ?
C31 C34 C39 C38 -178(2) . . . . ?
C32 C31 C34 C35 165(3) . . . . ?
C32 C31 C34 C39 -14(4) . . . . ?
C33 C28 C29 C30 6(3) . . . . ?
C34 C31 C32 C33 -176(2) . . . . ?
C34 C35 C36 C37 1(4) . . . . ?
C35 C34 C39 C38 3(4) . . . . ?
C35 C36 C37 C38 -1(4) . . . . ?
C35 C36 C37 C40 -174(3) . . . . ?
C36 C37 C38 C39 3(4) . . . . ?
C36 C37 C40 O5 13(4) . . . . ?
C36 C37 C40 O6 -165(3) . . . . ?
C37 C38 C39 C34 -4(4) . . . . ?
C38 C37 C40 O5 -159(3) . . . . ?
C38 C37 C40 O6 23(4) . . . . ?
C39 C34 C35 C36 -1(4) . . . . ?
C40 C37 C38 C39 175(3) . . . . ?
C41 C27 C28 C29 -122(2) . . . . ?
C41 C27 C28 C33 61(3) . . . . ?
C41 C42 C43 C44 -2(4) . . . . ?
C42 C41 C46 C45 -3(3) . . . . ?
C42 C43 C44 C45 0(4) . . . . ?
C42 C43 C44 C47 176(2) . . . . ?
C43 C44 C45 C46 1(4) . . . . ?
C43 C44 C47 C48 -19(4) . . . . ?
C43 C44 C47 C52 163(3) . . . . ?
C44 C45 C46 C41 0(4) . . . . ?
C44 C47 C48 C49 178(3) . . . . ?
C44 C47 C52 C51 178(3) . . . . ?
C45 C44 C47 C48 156(3) . . . . ?
C45 C44 C47 C52 -22(4) . . . . ?
C46 C41 C42 C43 4(3) . . . . ?
C47 C44 C45 C46 -174(2) . . . . ?
C49 C50 C51 C52 -1(5) . . . . ?
C49 C50 C53 O7 22(5) . . . . ?
C49 C50 C53 O8 -167(4) . . . . ?
C49 C50 C53 Cd1_2 96(9) . . . 4_545 ?
C48 C47 C52 C51 0(4) . . . . ?
C48 C49 C50 C51 -2(5) . . . . ?
C48 C49 C50 C53 -176(3) . . . . ?
C50 C49 C48 C47 5(5) . . . . ?
C50 C51 C52 C47 2(5) . . . . ?
C51 C50 C53 O7 -152(3) . . . . ?
C51 C50 C53 O8 20(6) . . . . ?
C51 C50 C53 Cd1_2 -77(10) . . . 4_545 ?
C52 C47 C48 C49 -4(4) . . . . ?
C53 C50 C51 C52 173(3) . . . . ?
Cd1_2 O1 C1 O2 -11(3) 1_465 . . . ?
Cd1_2 O1 C1 C2 165(2) 1_465 . . . ?
Cd1_2 O2 C1 O1 11(3) 1_465 . . . ?
Cd1_2 O2 C1 C2 -165(2) 1_465 . . . ?
Cd1_2 O3 C26 O4 29(5) 4_455 . . . ?
Cd1_2 O3 C26 C23 -150(2) 4_455 . . . ?
Cd1_2 O6 C40 O5 26(4) . . . . ?
Cd1_2 O6 C40 C37 -156.5(17) . . . . ?
Cd1_2 O7 C53 O8 -10(4) 4_545 . . . ?
Cd1_2 O7 C53 C50 162(3) 4_545 . . . ?
Cd1_2 O8 C53 O7 10(4) 4_545 . . . ?
Cd1_2 O8 C53 C50 -162(3) 4_545 . . . ?
Cd1_2 C1 C2 C3 112(8) 1_465 . . . ?
Cd1_2 C1 C2 C7 -59(10) 1_465 . . . ?
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 0.042 0.042 0.000 149 67 ' '
2 0.047 -0.007 0.134 45 2 ' '
3 0.007 0.953 0.366 44 1 ' '
4 -0.016 0.949 0.426 11 0 ' '
5 -0.042 0.958 0.501 148 69 ' '
6 -0.047 0.007 0.634 44 2 ' '
7 -0.007 0.047 0.866 44 1 ' '
8 0.014 0.051 0.924 9 0 ' '
9 0.042 0.979 0.177 9 -1 ' '
10 0.021 0.958 0.323 9 -1 ' '
11 0.051 0.014 0.076 9 0 ' '
12 0.458 0.542 0.750 149 68 ' '
13 0.453 0.493 0.616 44 2 ' '
14 0.542 0.458 0.250 149 68 ' '
15 0.493 0.453 0.384 45 2 ' '
16 0.507 0.547 0.884 45 1 ' '
17 0.458 0.479 0.573 9 -1 ' '
18 0.449 0.514 0.674 9 0 ' '
19 0.547 0.507 0.116 44 1 ' '
20 0.479 0.458 0.427 9 -1 ' '
21 0.486 0.551 0.826 8 0 ' '
22 0.514 0.449 0.326 9 0 ' '
23 0.541 0.521 0.073 9 -1 ' '
24 0.521 0.542 0.927 9 -1 ' '
25 0.551 0.486 0.174 8 0 ' '
26 0.949 0.986 0.576 9 0 ' '
27 0.958 0.021 0.677 9 -1 ' '
28 0.979 0.042 0.823 9 -1 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.96(5)
2 0.04(5)
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 1 5.449
0 0 4 1.743
