#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:10:22 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242568.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_7242568
loop_
_publ_author_name
'Wu, Yu'
'Zhong, Yuyu'
'Kang, Weiyi'
'Liu, Yiwei'
'Yang, Tingting'
'Zhou, Mi'
'Zhou, Luyi'
_publ_section_title
;
 Two new luminescent Cd(ii)-based coordination polymers by regulating the
 asymmetrical tetracarboxylate and auxiliary ligands displaying high
 sensitivity for Fe3+ and CrO42−
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3460
_journal_page_last               3466
_journal_paper_doi               10.1039/D1CE00310K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C16 H14 Cd2 O12'
_chemical_formula_sum            'C16 H14 Cd2 O12'
_chemical_formula_weight         623.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-11 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.090(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.60650(10)
_cell_length_b                   13.9939(3)
_cell_length_c                   20.8616(4)
_cell_measurement_reflns_used    7239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1110
_cell_measurement_theta_min      3.7740
_cell_volume                     2220.20(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -32.00   1.00    5.00    --    0.00 178.00-180.00   43
  2  ω    -76.00 -32.00   1.00    5.00    --    0.00 178.00-150.00   44
  3  ω    -67.00 -42.00   1.00    5.00    --    0.00 178.00  60.00   25
  4  ω    -67.00 -32.00   1.00    5.00    --    0.00 178.00 -60.00   35
  5  ω      0.00  42.00   1.00    5.00    --    0.00 -99.00  90.00   42
  6  ω    -11.00  97.00   1.00   15.00    --   54.63 -19.00   0.00  108
  7  ω     -1.00  65.00   1.00   15.00    --   54.63 -99.00 -90.00   66
  8  ω     33.00  71.00   1.00   15.00    --   54.63 -57.00 -60.00   38
  9  ω      8.00  75.00   1.00   15.00    --   54.63 -57.00 120.00   67
 10  ω     81.00 123.00   1.00   15.00    --   54.63  57.00-180.00   42
 11  ω     39.00 103.00   1.00   15.00    --   54.63-125.00 120.00   64
 12  ω     36.00 108.00   1.00   15.00    --   54.63  57.00 -30.00   72
 13  ω     85.00 112.00   1.00   15.00    --  109.26-111.00   0.00   27
 14  ω    103.00 172.00   1.00   15.00    --  109.26  50.00 -90.00   69
 15  ω     72.00 122.00   1.00   15.00    --  109.26 -37.00  60.00   50
 16  ω     84.00 113.00   1.00   15.00    --  109.26-111.00-120.00   29
 17  ω    100.00 149.00   1.00   15.00    --  109.26 111.00-150.00   49
 18  ω     44.00  74.00   1.00   15.00    --  109.26-138.00 158.00   30
 19  ω     40.00  87.00   1.00   15.00    --  109.26-111.00  90.00   47
 20  ω     40.00 133.00   1.00   15.00    --  109.26 -77.00 120.00   93
 21  ω     48.00  78.00   1.00   15.00    --  109.26-111.00 -60.00   30
 22  ω     86.00 127.00   1.00   15.00    --  109.26-138.00 158.00   41
 23  ω    108.00 172.00   1.00   15.00    --  109.26  25.00  30.00   64
 24  ω     43.00 131.00   1.00   15.00    --  109.26 -37.00 150.00   88
 25  ω     97.00 122.00   1.00   15.00    --  109.26  63.00-180.00   25
 26  ω    149.00 174.00   1.00   15.00    --  109.26  63.00-180.00   25
 27  ω     49.00 111.00   1.00   15.00    --  109.26 -37.00 -90.00   62
 28  ω     48.00 137.00   1.00   15.00    --  109.26 -77.00 -90.00   89
 29  ω     84.00 160.00   1.00   15.00    --  109.26  37.00 -30.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0122247000
_diffrn_orient_matrix_UB_12      0.0163159000
_diffrn_orient_matrix_UB_13      -0.0728277000
_diffrn_orient_matrix_UB_21      -0.1009459000
_diffrn_orient_matrix_UB_22      -0.0938026000
_diffrn_orient_matrix_UB_23      -0.0124232000
_diffrn_orient_matrix_UB_31      -0.1751609000
_diffrn_orient_matrix_UB_32      0.0552366000
_diffrn_orient_matrix_UB_33      0.0004795000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14364
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.281
_diffrn_reflns_theta_min         3.804
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
TITL exp_11525_a.res in P2(1)/c
CELL    7.6065   13.9939   20.8616     90.00     91.09     90.00
SPGR P21/c
# Solvent Accessible Volume =       477
# Electrons Found in S.A.V. =       156
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.998 0.117 0.360 !       3.06 eA-3
C102 0.567 0.104 0.362 !       2.82 eA-3
C103 0.495 0.976 0.451 !       2.22 eA-3
C104 0.627 0.606 0.138 !       1.93 eA-3
C105 0.184 0.551 0.035 !       1.56 eA-3
C106 0.783 0.634 0.124 !       1.41 eA-3
C107 0.093 0.541 0.026 !       1.40 eA-3
C108 0.101 0.049 0.434 !       1.15 eA-3
Q109 1.003 0.953 0.220 !       1.09 eA-3
Q110 0.930 0.408 0.329 !       1.06 eA-3
C111 0.467 0.415-0.003 !       0.91 eA-3
C112 0.815 0.510 0.052 !       0.90 eA-3
C113 0.500 1.000 0.500 !       0.87 eA-3
C114 0.697 0.093 0.386 !       0.86 eA-3
C115 0.235 0.064 0.404 !       0.85 eA-3
C116 0.213 0.626 0.072 !       0.84 eA-3
C117 0.234 0.042 0.424 !       0.81 eA-3
Q118 0.147 0.564 0.314 !       0.75 eA-3
C119 1.000 1.000 0.500 !       0.73 eA-3
Q120 0.408 0.263 0.270 !       0.72 eA-3
C121 0.758 0.470 0.033 !       0.71 eA-3
C122 0.620 0.046 0.377 !       0.69 eA-3
Q123 0.675 0.799 0.284 !       0.69 eA-3
Q124 0.352 0.906 0.015 !       0.68 eA-3
Q125 0.074 0.999 0.198 !       0.68 eA-3
C126 0.533 0.026 0.483 !       0.66 eA-3
Q127 0.083 0.449 0.345 !       0.65 eA-3
Q128 0.547 0.808 0.286 !       0.61 eA-3
Q129 0.309 0.056 0.062 !       0.61 eA-3
C130 0.412 0.101 0.421 !       0.60 eA-3
Q131 0.839 0.531 0.403 !       0.60 eA-3
Q132 1.016 0.251 0.032 !       0.60 eA-3
Q133 0.244 0.442 0.346 !       0.59 eA-3
Q134 0.404 0.346 0.201 !       0.59 eA-3
Q135 0.342 0.372 0.266 !       0.57 eA-3
Q136 0.497 0.203 0.378 !       0.56 eA-3
Q137 0.222 0.360 0.000 !       0.56 eA-3
Q138 0.870 0.311 0.124 !       0.56 eA-3
Q139 0.444 0.514 0.285 !       0.54 eA-3
Q140 0.065 0.591 0.204 !       0.54 eA-3
Q141 0.597 0.745 0.191 !       0.53 eA-3
Q142 0.988 0.535 0.390 !       0.53 eA-3
Q143 0.316 0.779 0.309 !       0.53 eA-3
Q144 0.130 0.620 0.265 !       0.53 eA-3
Q145 0.983 0.809 0.392 !       0.53 eA-3
Q146 0.023 0.501 0.341 !       0.52 eA-3
Q147 0.216 0.012 0.190 !       0.52 eA-3
Q148 0.279 0.797 0.355 !       0.52 eA-3
Q149 0.029 0.660 0.346 !       0.51 eA-3
Q150 0.934 0.578 0.207 !       0.51 eA-3
Q151 0.876 0.658 0.249 !       0.50 eA-3
C152 0.312 0.653 0.107 !       0.50 eA-3
;
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0417P)²+1.2633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3730
_reflns_number_total             4259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00310k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7242567--7242568.cif.'
_cod_database_code               7242568
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.143
_shelx_estimated_absorpt_t_min   0.143
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C12(H12), C13(H13), C14(H14)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.569
_oxdiff_exptl_absorpt_empirical_full_min 0.480
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.01362(4) 0.45522(2) 0.31641(2) 0.02687(10) Uani 1 1 d . . . . .
Cd2 Cd 0.37762(3) 0.32957(2) 0.24042(2) 0.02239(9) Uani 1 1 d . . . . .
O1 O 0.2481(5) 0.4055(4) 0.35602(17) 0.0685(15) Uani 1 1 d . . . . .
O2 O 0.4743(5) 0.3135(3) 0.34140(14) 0.0406(9) Uani 1 1 d . . . . .
O3 O 0.0985(4) 0.5013(3) 0.58147(16) 0.0447(10) Uani 1 1 d . . . . .
O4 O 0.2808(4) 0.4641(2) 0.66003(13) 0.0280(7) Uani 1 1 d . . . . .
O5 O 0.6436(4) 0.2551(2) 0.70946(14) 0.0315(7) Uani 1 1 d . . . . .
O6 O 0.5091(4) 0.1595(2) 0.64110(14) 0.0290(7) Uani 1 1 d . . . . .
O7 O 0.8353(4) 0.0716(3) 0.71270(15) 0.0356(8) Uani 1 1 d . . . . .
O8 O 1.1117(4) 0.1075(2) 0.72071(14) 0.0321(7) Uani 1 1 d . . . . .
O9 O 0.1178(7) 0.5920(4) 0.2746(3) 0.0815(16) Uani 1 1 d . . . . .
H9A H 0.1904 0.6282 0.3056 0.122 Uiso 1 1 d GR . . . .
H9B H 0.0368 0.6445 0.2618 0.122 Uiso 1 1 d GR . . . .
O10 O -0.1354(6) 0.3076(3) 0.3358(2) 0.0642(12) Uani 1 1 d . . . . .
H10A H -0.0556 0.2624 0.3325 0.096 Uiso 1 1 d GR . . . .
H10B H -0.2125 0.2923 0.3055 0.096 Uiso 1 1 d GR . . . .
O11 O 0.4696(5) 0.4886(3) 0.24606(19) 0.0480(10) Uani 1 1 d . . . . .
H11A H 0.5358 0.5037 0.2130 0.072 Uiso 1 1 d GR . . . .
H11B H 0.5417 0.4981 0.2793 0.072 Uiso 1 1 d GR . . . .
O12 O 0.2399(6) 0.1860(3) 0.2429(2) 0.0575(11) Uani 1 1 d . . . . .
H12A H 0.2413 0.1635 0.2815 0.086 Uiso 1 1 d GR . . . .
H12B H 0.2994 0.1445 0.2217 0.086 Uiso 1 1 d GR . . . .
C1 C 0.3145(5) 0.4158(3) 0.48936(18) 0.0189(8) Uani 1 1 d . . . . .
H1 H 0.2148 0.4475 0.4741 0.023 Uiso 1 1 calc R . . . .
C2 C 0.4213(5) 0.3659(3) 0.44773(18) 0.0176(7) Uani 1 1 d . . . . .
C3 C 0.5704(5) 0.3187(3) 0.47085(18) 0.0197(8) Uani 1 1 d . . . . .
H3 H 0.6394 0.2845 0.4425 0.024 Uiso 1 1 calc R . . . .
C4 C 0.6183(5) 0.3215(3) 0.53529(19) 0.0186(8) Uani 1 1 d . . . . .
C5 C 0.5112(5) 0.3727(3) 0.57687(18) 0.0187(8) Uani 1 1 d . . . . .
H5 H 0.5420 0.3767 0.6201 0.022 Uiso 1 1 calc R . . . .
C6 C 0.3597(5) 0.4175(3) 0.55436(18) 0.0169(7) Uani 1 1 d . . . . .
C7 C 0.3762(5) 0.3609(3) 0.37729(18) 0.0220(8) Uani 1 1 d . . . . .
C8 C 0.2396(5) 0.4648(3) 0.60048(19) 0.0223(8) Uani 1 1 d . . . . .
C9 C 0.7817(5) 0.2708(3) 0.55702(18) 0.0174(8) Uani 1 1 d . . . . .
C10 C 0.7938(5) 0.2178(3) 0.61372(17) 0.0159(7) Uani 1 1 d . . . . .
C11 C 0.9506(5) 0.1712(3) 0.63075(18) 0.0170(8) Uani 1 1 d . . . . .
C12 C 1.0945(5) 0.1770(3) 0.5908(2) 0.0239(9) Uani 1 1 d . . . . .
H12 H 1.1986 0.1459 0.6021 0.029 Uiso 1 1 calc R . . . .
C13 C 1.0837(5) 0.2284(3) 0.5351(2) 0.0269(9) Uani 1 1 d . . . . .
H13 H 1.1798 0.2310 0.5083 0.032 Uiso 1 1 calc R . . . .
C14 C 0.9295(5) 0.2768(3) 0.51838(19) 0.0241(9) Uani 1 1 d . . . . .
H14 H 0.9248 0.3133 0.4812 0.029 Uiso 1 1 calc R . . . .
C15 C 0.6392(5) 0.2103(3) 0.65771(18) 0.0197(8) Uani 1 1 d . . . . .
C16 C 0.9649(5) 0.1130(3) 0.69111(18) 0.0209(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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Cd1 O3 90.22(12) . 3_566 ?
O1 Cd1 O4 145.29(12) . 3_566 ?
O1 Cd1 O7 132.13(12) . 4_465 ?
O1 Cd1 O8 80.18(11) . 4_465 ?
O1 Cd1 O9 90.5(2) . . ?
O1 Cd1 O10 90.81(19) . . ?
O1 Cd1 C8 117.43(13) . 3_566 ?
O3 Cd1 O4 55.45(10) 3_566 3_566 ?
O3 Cd1 O7 135.61(11) 3_566 4_465 ?
O3 Cd1 O8 169.74(11) 3_566 4_465 ?
O3 Cd1 O9 104.84(17) 3_566 . ?
O3 Cd1 C8 27.34(12) 3_566 3_566 ?
O4 Cd1 O7 82.41(9) 3_566 4_465 ?
O4 Cd1 O8 134.41(10) 3_566 4_465 ?
O4 Cd1 C8 28.11(11) 3_566 3_566 ?
O7 Cd1 C8 109.57(11) 4_465 3_566 ?
O8 Cd1 O7 52.95(9) 4_465 4_465 ?
O8 Cd1 C8 162.38(11) 4_465 3_566 ?
O9 Cd1 O4 93.51(16) . 3_566 ?
O9 Cd1 O7 89.61(16) . 4_465 ?
O9 Cd1 O8 79.04(15) . 4_465 ?
O9 Cd1 C8 100.46(16) . 3_566 ?
O10 Cd1 O3 87.39(16) . 3_566 ?
O10 Cd1 O4 92.38(14) . 3_566 ?
O10 Cd1 O7 80.46(15) . 4_465 ?
O10 Cd1 O8 89.13(15) . 4_465 ?
O10 Cd1 O9 167.69(17) . . ?
O10 Cd1 C8 89.78(15) . 3_566 ?
O2 Cd2 O5 86.60(11) . 4_565 ?
O2 Cd2 O6 135.19(12) . 4_565 ?
O2 Cd2 O8 119.63(12) . 4_465 ?
O2 Cd2 O11 87.45(13) . . ?
O2 Cd2 O12 91.89(16) . . ?
O2 Cd2 C15 110.30(12) . 4_565 ?
O5 Cd2 C15 27.35(11) 4_565 4_565 ?
O6 Cd2 O5 54.76(10) 4_565 4_565 ?
O6 Cd2 O11 81.29(13) 4_565 . ?
O6 Cd2 C15 27.60(12) 4_565 4_565 ?
O8 Cd2 O5 153.26(10) 4_465 4_565 ?
O8 Cd2 O6 102.32(11) 4_465 4_565 ?
O8 Cd2 O11 84.46(13) 4_465 . ?
O8 Cd2 O12 86.34(14) 4_465 . ?
O8 Cd2 C15 129.41(12) 4_465 4_565 ?
O11 Cd2 O5 103.11(13) . 4_565 ?
O11 Cd2 C15 90.30(13) . 4_565 ?
O12 Cd2 O5 87.79(13) . 4_565 ?
O12 Cd2 O6 106.60(14) . 4_565 ?
O12 Cd2 O11 169.02(15) . . ?
O12 Cd2 C15 100.19(14) . 4_565 ?
C7 O1 Cd1 167.5(5) . . ?
C7 O2 Cd2 108.7(3) . . ?
C8 O3 Cd1 93.9(3) . 3_566 ?
C8 O4 Cd1 90.1(2) . 3_566 ?
C15 O5 Cd2 88.6(2) . 4_566 ?
C15 O6 Cd2 93.8(2) . 4_566 ?
C16 O7 Cd1 91.7(2) . 4_666 ?
Cd2 O8 Cd1 111.33(12) 4_666 4_666 ?
C16 O8 Cd1 93.9(2) . 4_666 ?
C16 O8 Cd2 148.3(3) . 4_666 ?
Cd1 O9 H9A 114.6 . . ?
Cd1 O9 H9B 116.1 . . ?
H9A O9 H9B 97.7 . . ?
Cd1 O10 H10A 110.6 . . ?
Cd1 O10 H10B 110.9 . . ?
H10A O10 H10B 102.8 . . ?
Cd2 O11 H11A 111.2 . . ?
Cd2 O11 H11B 111.2 . . ?
H11A O11 H11B 102.8 . . ?
Cd2 O12 H12A 110.2 . . ?
Cd2 O12 H12B 109.7 . . ?
H12A O12 H12B 103.7 . . ?
C2 C1 H1 120.6 . . ?
C2 C1 C6 118.8(3) . . ?
C6 C1 H1 120.6 . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 C7 120.6(3) . . ?
C3 C2 C7 119.1(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C9 118.8(3) . . ?
C5 C4 C9 123.1(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C8 119.5(3) . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 C8 119.8(3) . . ?
O1 C7 O2 121.8(4) . . ?
O1 C7 C2 119.5(4) . . ?
O2 C7 C2 118.6(4) . . ?
O3 C8 Cd1 58.7(2) . 3_566 ?
O3 C8 O4 120.5(4) . . ?
O3 C8 C6 120.7(4) . . ?
O4 C8 Cd1 61.8(2) . 3_566 ?
O4 C8 C6 118.8(4) . . ?
C6 C8 Cd1 177.8(3) . 3_566 ?
C10 C9 C4 123.3(3) . . ?
C10 C9 C14 118.6(3) . . ?
C14 C9 C4 118.0(3) . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 C15 120.8(3) . . ?
C11 C10 C15 118.9(3) . . ?
C10 C11 C16 120.9(3) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 C16 119.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
O5 C15 Cd2 64.0(2) . 4_566 ?
O5 C15 O6 121.9(4) . . ?
O5 C15 C10 118.9(4) . . ?
O6 C15 Cd2 58.6(2) . 4_566 ?
O6 C15 C10 119.2(4) . . ?
C10 C15 Cd2 171.6(3) . 4_566 ?
O7 C16 O8 119.7(4) . . ?
O7 C16 C11 120.9(3) . . ?
O8 C16 C11 119.3(3) . . ?
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
Cd1 O1 2.251(3) . ?
Cd1 O3 2.319(3) 3_566 ?
Cd1 O4 2.384(3) 3_566 ?
Cd1 O7 2.459(3) 4_465 ?
Cd1 O8 2.396(3) 4_465 ?
Cd1 O9 2.336(5) . ?
Cd1 O10 2.303(4) . ?
Cd1 C8 2.707(4) 3_566 ?
Cd2 O2 2.230(3) . ?
Cd2 O5 2.443(3) 4_565 ?
Cd2 O6 2.323(3) 4_565 ?
Cd2 O8 2.237(3) 4_465 ?
Cd2 O11 2.335(4) . ?
Cd2 O12 2.268(4) . ?
Cd2 C15 2.717(4) 4_565 ?
O1 C7 1.232(6) . ?
O2 C7 1.257(5) . ?
O3 Cd1 2.319(3) 3_566 ?
O3 C8 1.246(5) . ?
O4 Cd1 2.384(3) 3_566 ?
O4 C8 1.275(5) . ?
O5 Cd2 2.443(3) 4_566 ?
O5 C15 1.248(5) . ?
O6 Cd2 2.323(3) 4_566 ?
O6 C15 1.261(5) . ?
O7 Cd1 2.459(3) 4_666 ?
O7 C16 1.236(5) . ?
O8 Cd1 2.396(3) 4_666 ?
O8 Cd2 2.237(3) 4_666 ?
O8 C16 1.268(5) . ?
O9 H9A 0.9816 . ?
O9 H9B 0.9923 . ?
O10 H10A 0.8804 . ?
O10 H10B 0.8806 . ?
O11 H11A 0.8868 . ?
O11 H11B 0.8859 . ?
O12 H12A 0.8643 . ?
O12 H12B 0.8637 . ?
C1 H1 0.9300 . ?
C1 C2 1.389(5) . ?
C1 C6 1.393(5) . ?
C2 C3 1.390(5) . ?
C2 C7 1.504(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 C5 1.399(5) . ?
C4 C9 1.494(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(5) . ?
C6 C8 1.494(5) . ?
C8 Cd1 2.707(4) 3_566 ?
C9 C10 1.398(5) . ?
C9 C14 1.398(5) . ?
C10 C11 1.399(5) . ?
C10 C15 1.509(5) . ?
C11 C12 1.390(5) . ?
C11 C16 1.502(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(6) . ?
C14 H14 0.9300 . ?
C15 Cd2 2.716(4) 4_566 ?
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 -0.030 0.000 0.500 236 78 ' '
2 -0.037 0.500 1.000 235 78 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 2 4.239
