#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:52:07 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/34/7243438.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_7243438
loop_
_publ_author_name
'Du, Lin'
'Lu, Lu'
'Shi, Chuncheng'
'Wang, Hong-Yan'
'Wang, Jun'
'Singh, Amita'
'Kumar, Abhinav'
_publ_section_title
;
 New Cd(ii) coordination polymers bearing Y-shaped tricarboxylate ligands
 as photocatalysts for dye degradation
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6400
_journal_page_last               6408
_journal_paper_doi               10.1039/D1CE00640A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C54 H38 Cd3 O22, 2(H2 O)'
_chemical_formula_sum            'C54 H42 Cd3 O24'
_chemical_formula_weight         1412.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-25 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.133(2)
_cell_angle_beta                 100.853(2)
_cell_angle_gamma                107.104(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9080(2)
_cell_length_b                   9.0612(2)
_cell_length_c                   18.6420(3)
_cell_measurement_reflns_used    8258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6100
_cell_measurement_theta_min      2.4330
_cell_volume                     1238.88(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00 123.00   0.50    0.05    --   43.18  23.00  82.00  212
  2  ω     99.00 167.00   0.50    0.05    --  109.88  23.00  82.00  136
  3  ω     96.00 145.00   0.50    0.05    --  109.88 125.00  60.00   98
  4  ω     95.00 178.00   0.50    0.05    --  109.88 125.00 150.00  166
  5  ω     32.00 103.00   0.50    0.05    --  109.88 -23.00 -82.00  142
  6  ω     65.00 146.00   0.50    0.05    --  109.88  15.00-180.00  162
  7  ω     73.00 105.00   0.50    0.05    --  109.88 -94.00 -30.00   64
  8  ω     93.00 119.00   0.50    0.05    --  109.88-125.00 -30.00   52
  9  ω     93.00 119.00   0.50    0.05    --  109.88-125.00-120.00   52
 10  ω     76.00 121.00   0.50    0.05    --  109.88-125.00-150.00   90
 11  ω     44.00  88.00   0.50    0.05    --  109.88-125.00 -30.00   88
 12  ω     39.00  91.00   0.50    0.05    --  109.88 -61.00  60.00  104
 13  ω     41.00 108.00   0.50    0.05    --  109.88 -94.00  90.00  134
 14  ω     36.00  94.00   0.50    0.05    --   43.18-125.00 -30.00  116
 15  ω     36.00 108.00   0.50    0.05    --  109.88 -94.00 -90.00  144
 16  ω     39.00  65.00   0.50    0.05    --  109.88-125.00-120.00   52
 17  ω     41.00  70.00   0.50    0.05    --  109.88 -94.00-120.00   58
 18  ω     34.00 131.00   0.50    0.05    --  109.88 -45.00 -60.00  194
 19  ω     34.00 127.00   0.50    0.05    --  109.88 -30.00  90.00  186
 20  ω      6.00  36.00   0.50    0.05    --  -43.18  23.00  82.00   60
 21  ω    -33.00   3.00   0.50    0.05    --  -43.18  23.00  82.00   72
 22  ω    -65.00  27.00   0.50    0.05    --  -43.18  57.00 150.00  184
 23  ω    -65.00 -36.00   0.50    0.05    --  -43.18  23.00  82.00   58
 24  ω    -88.00 -63.00   0.50    0.05    --  -90.25  23.00  82.00   50
 25  ω   -120.00 -20.00   0.50    0.05    --  -43.18 -23.00 -82.00  200
 26  ω    -34.00  -9.00   0.50    0.05    --   43.18 -23.00 -82.00   50
 27  ω   -117.00 -92.00   0.50    0.05    --  -43.18-125.00  30.00   50
 28  ω   -129.00 -80.00   0.50    0.05    --  -90.25 -23.00 -82.00   98
 29  ω    -60.00 -30.00   0.50    0.05    --  -90.25  77.00-120.00   60
 30  ω    -66.00 -17.00   0.50    0.05    --  -90.25 125.00-180.00   98
 31  ω   -115.00 -70.00   0.50    0.05    --  -90.25  77.00-120.00   90
 32  ω   -164.00-139.00   0.50    0.05    --  -90.25 -23.00 -82.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1459505000
_diffrn_orient_matrix_UB_12      0.0583450000
_diffrn_orient_matrix_UB_13      0.0261246000
_diffrn_orient_matrix_UB_21      0.1145275000
_diffrn_orient_matrix_UB_22      0.1699978000
_diffrn_orient_matrix_UB_23      -0.0000769000
_diffrn_orient_matrix_UB_31      -0.0967008000
_diffrn_orient_matrix_UB_32      -0.0105460000
_diffrn_orient_matrix_UB_33      -0.0810585000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.008
_diffrn_reflns_theta_min         2.443
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       block
_exptl_crystal_F_000             702
_refine_diff_density_max         0.907
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0349
_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)+(0.0583P)²+0.3775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4652
_reflns_number_total             4950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00640a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7243438--7243439.cif.'
_cod_database_code               7243438
_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.
;
_reflns_odcompleteness_completeness 99.86
_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. Restrained distances
 O1W-H1WA
 0.86 with sigma of 0.02
 O1W-H1WB
 0.86 with sigma of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26)
;
_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 2.035
_oxdiff_exptl_absorpt_empirical_full_min 0.681
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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 0.5000 1.0000 0.0000 0.02465(10) Uani 1 2 d S T P . .
Cd2 Cd 0.23458(3) 0.58979(2) 0.99269(2) 0.02454(9) Uani 1 1 d . . . . .
O1 O 0.6445(4) 0.9302(3) 0.09480(13) 0.0489(7) Uani 1 1 d . . . . .
O1W O 0.1993(3) 0.8385(3) 0.99813(12) 0.0291(5) Uani 1 1 d D . . . .
H1WA H 0.1193 0.8444 0.9633 0.050(13) Uiso 1 1 d DR . . . .
H1WB H 0.1652 0.8341 1.0387 0.034(10) Uiso 1 1 d DR . . . .
O2 O 0.4543(3) 0.6960(3) 0.09682(13) 0.0430(6) Uani 1 1 d . . . . .
O2W O 0.2695(5) 0.3529(4) 0.99347(17) 0.0603(8) Uani 1 1 d . . . . .
H2WA H 0.1645 0.2805 0.9869 0.090 Uiso 1 1 d R . . . .
H2WB H 0.3269 0.3452 1.0371 0.090 Uiso 1 1 d R . . . .
O3 O 0.8869(3) 0.8974(3) 0.43205(12) 0.0342(5) Uani 1 1 d . . . . .
O4 O 0.4246(3) 0.7921(3) 0.56980(12) 0.0374(5) Uani 1 1 d . . . . .
O5 O 0.8402(3) 0.4927(3) 0.57894(12) 0.0360(5) Uani 1 1 d . . . . .
O6 O 0.9444(3) 0.4497(2) 0.92226(11) 0.0247(4) Uani 1 1 d . . . . .
O7 O 0.9103(4) 0.2049(3) 0.87556(13) 0.0394(6) Uani 1 1 d . . . . .
O8 O 0.5609(3) 0.8207(3) 0.91896(12) 0.0362(5) Uani 1 1 d . . . . .
O9 O 0.3066(3) 0.6190(3) 0.88363(12) 0.0385(6) Uani 1 1 d . . . . .
C1 C 0.5796(4) 0.8190(4) 0.12734(17) 0.0295(6) Uani 1 1 d . . . . .
C2 C 0.6629(4) 0.8350(4) 0.20781(16) 0.0254(6) Uani 1 1 d . . . . .
C3 C 0.8043(4) 0.9701(4) 0.24342(17) 0.0289(6) Uani 1 1 d . . . . .
H3 H 0.8504 1.0480 0.2165 0.035 Uiso 1 1 calc R . . . .
C4 C 0.8755(4) 0.9882(4) 0.31827(17) 0.0276(6) Uani 1 1 d . . . . .
H4 H 0.9710 1.0771 0.3417 0.033 Uiso 1 1 calc R . . . .
C5 C 0.8037(4) 0.8729(4) 0.35854(15) 0.0254(6) Uani 1 1 d . . . . .
C6 C 0.6621(4) 0.7391(4) 0.32381(18) 0.0324(7) Uani 1 1 d . . . . .
H6 H 0.6140 0.6622 0.3509 0.039 Uiso 1 1 calc R . . . .
C7 C 0.5939(4) 0.7218(4) 0.24895(17) 0.0312(7) Uani 1 1 d . . . . .
H7 H 0.4995 0.6321 0.2256 0.037 Uiso 1 1 calc R . . . .
C8 C 0.8631(4) 0.6946(4) 0.50636(16) 0.0304(6) Uani 1 1 d . . . . .
H8 H 0.9633 0.6756 0.4931 0.036 Uiso 1 1 calc R . . . .
C9 C 0.7959(4) 0.8064(4) 0.47818(15) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.6490(5) 0.8408(4) 0.49845(17) 0.0317(7) Uani 1 1 d . . . . .
H10 H 0.6067 0.9178 0.4792 0.038 Uiso 1 1 calc R . . . .
C11 C 0.5683(4) 0.7564(4) 0.54810(16) 0.0285(6) Uani 1 1 d . . . . .
C12 C 0.6283(4) 0.6384(4) 0.57562(16) 0.0285(6) Uani 1 1 d . . . . .
H12 H 0.5695 0.5791 0.6072 0.034 Uiso 1 1 calc R . . . .
C13 C 0.7765(4) 0.6110(4) 0.55515(16) 0.0275(6) Uani 1 1 d . . . . .
C14 C 0.8482(4) 0.4620(4) 0.65047(16) 0.0276(6) Uani 1 1 d . . . . .
C15 C 0.8567(4) 0.5698(4) 0.71047(17) 0.0287(6) Uani 1 1 d . . . . .
H15 H 0.8470 0.6675 0.7033 0.034 Uiso 1 1 calc R . . . .
C16 C 0.8798(4) 0.5299(3) 0.78038(16) 0.0264(6) Uani 1 1 d . . . . .
H16 H 0.8851 0.6015 0.8204 0.032 Uiso 1 1 calc R . . . .
C17 C 0.8953(4) 0.3854(3) 0.79230(16) 0.0231(5) Uani 1 1 d . . . . .
C18 C 0.8876(4) 0.2793(4) 0.73195(16) 0.0265(6) Uani 1 1 d . . . . .
H18 H 0.8994 0.1823 0.7393 0.032 Uiso 1 1 calc R . . . .
C19 C 0.8626(4) 0.3168(4) 0.66115(16) 0.0287(6) Uani 1 1 d . . . . .
H19 H 0.8555 0.2446 0.6210 0.034 Uiso 1 1 calc R . . . .
C20 C 0.9183(4) 0.3417(3) 0.86752(16) 0.0233(6) Uani 1 1 d . . . . .
C21 C 0.4214(4) 0.7783(4) 0.64386(17) 0.0293(6) Uani 1 1 d . . . . .
C22 C 0.2991(4) 0.6498(4) 0.66046(17) 0.0322(7) Uani 1 1 d . . . . .
H22 H 0.2151 0.5753 0.6229 0.039 Uiso 1 1 calc R . . . .
C23 C 0.3033(4) 0.6333(4) 0.73405(17) 0.0289(6) Uani 1 1 d . . . . .
H23 H 0.2224 0.5465 0.7459 0.035 Uiso 1 1 calc R . . . .
C24 C 0.4276(4) 0.7457(4) 0.79006(16) 0.0260(6) Uani 1 1 d . . . . .
C25 C 0.5451(4) 0.8762(4) 0.77183(18) 0.0326(7) Uani 1 1 d . . . . .
H25 H 0.6265 0.9531 0.8091 0.039 Uiso 1 1 calc R . . . .
C26 C 0.5424(5) 0.8929(4) 0.69872(19) 0.0345(7) Uani 1 1 d . . . . .
H26 H 0.6213 0.9806 0.6867 0.041 Uiso 1 1 calc R . . . .
C27 C 0.4308(4) 0.7274(4) 0.86970(16) 0.0276(6) Uani 1 1 d . . . . .
O3W O -0.0595(4) 0.8930(3) 0.89816(16) 0.0466(6) Uani 1 1 d . . . . .
H3WA H -0.1683 0.8757 0.9028 0.070 Uiso 1 1 d R . . . .
H3WB H -0.0362 0.9597 0.8692 0.070 Uiso 1 1 d R . . . .
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'
O O 0.0492 0.0322 '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'
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 O1 180.0 . 2_675 ?
O1 Cd1 O1W 81.39(9) . 2_676 ?
O1 Cd1 O1W 98.61(9) 2_675 2_676 ?
O1 Cd1 O1W 98.61(9) . 1_554 ?
O1 Cd1 O1W 81.39(9) 2_675 1_554 ?
O1 Cd1 O8 88.63(11) . 2_676 ?
O1 Cd1 O8 91.37(11) . 1_554 ?
O1 Cd1 O8 91.37(11) 2_675 2_676 ?
O1 Cd1 O8 88.63(11) 2_675 1_554 ?
O1W Cd1 O1W 180.00(10) 1_554 2_676 ?
O8 Cd1 O1W 84.66(8) 1_554 2_676 ?
O8 Cd1 O1W 84.66(8) 2_676 1_554 ?
O8 Cd1 O1W 95.34(8) 1_554 1_554 ?
O8 Cd1 O1W 95.34(8) 2_676 2_676 ?
O8 Cd1 O8 180.00(9) 2_676 1_554 ?
O2 Cd2 O1W 84.84(9) 1_556 . ?
O2 Cd2 O6 81.36(9) 1_556 2_667 ?
O2 Cd2 O6 156.73(9) 1_556 1_455 ?
O2W Cd2 O1W 177.20(9) . . ?
O2W Cd2 O2 93.09(11) . 1_556 ?
O2W Cd2 O6 92.64(11) . 2_667 ?
O2W Cd2 O6 83.95(10) . 1_455 ?
O6 Cd2 O1W 85.19(7) 2_667 . ?
O6 Cd2 O1W 97.21(7) 1_455 . ?
O6 Cd2 O6 75.75(8) 2_667 1_455 ?
O9 Cd2 O1W 88.19(9) . . ?
O9 Cd2 O2 118.55(10) . 1_556 ?
O9 Cd2 O2W 94.46(11) . . ?
O9 Cd2 O6 158.36(9) . 2_667 ?
O9 Cd2 O6 84.71(8) . 1_455 ?
C1 O1 Cd1 126.1(2) . . ?
Cd1 O1W H1WA 114.7 1_556 . ?
Cd1 O1W H1WB 118.4 1_556 . ?
Cd2 O1W Cd1 101.52(8) . 1_556 ?
Cd2 O1W H1WA 112.9 . . ?
Cd2 O1W H1WB 93.8 . . ?
H1WA O1W H1WB 112.8 . . ?
C1 O2 Cd2 142.7(2) . 1_554 ?
Cd2 O2W H2WA 110.7 . . ?
Cd2 O2W H2WB 110.7 . . ?
H2WA O2W H2WB 103.4 . . ?
C5 O3 C9 117.8(2) . . ?
C11 O4 C21 113.3(2) . . ?
C14 O5 C13 121.2(2) . . ?
Cd2 O6 Cd2 104.26(8) 2_667 1_655 ?
C20 O6 Cd2 120.55(18) . 2_667 ?
C20 O6 Cd2 121.98(18) . 1_655 ?
C27 O8 Cd1 119.0(2) . 1_556 ?
C27 O9 Cd2 127.3(2) . . ?
O1 C1 O2 124.6(3) . . ?
O1 C1 C2 116.7(3) . . ?
O2 C1 C2 118.7(3) . . ?
C3 C2 C1 120.2(3) . . ?
C7 C2 C1 120.6(3) . . ?
C7 C2 C3 119.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
O3 C5 C4 115.8(3) . . ?
O3 C5 C6 123.6(3) . . ?
C4 C5 C6 120.5(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.3(3) . . ?
C6 C7 H7 119.4 . . ?
C9 C8 H8 121.1 . . ?
C9 C8 C13 117.9(3) . . ?
C13 C8 H8 121.1 . . ?
C8 C9 O3 118.7(3) . . ?
C8 C9 C10 122.5(3) . . ?
C10 C9 O3 118.6(3) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.8(3) . . ?
C11 C10 H10 121.1 . . ?
O4 C11 C12 120.6(3) . . ?
C10 C11 O4 118.1(3) . . ?
C10 C11 C12 121.3(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
O5 C13 C8 116.5(3) . . ?
C12 C13 O5 121.7(3) . . ?
C12 C13 C8 121.7(3) . . ?
O5 C14 C15 124.5(3) . . ?
O5 C14 C19 114.9(3) . . ?
C19 C14 C15 120.3(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 118.8(3) . . ?
C16 C17 C20 121.4(3) . . ?
C18 C17 C20 119.8(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 119.6(3) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
O6 C20 C17 117.2(3) . . ?
O7 C20 O6 122.9(3) . . ?
O7 C20 C17 119.9(3) . . ?
C22 C21 O4 119.6(3) . . ?
C26 C21 O4 119.1(3) . . ?
C26 C21 C22 121.3(3) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.1(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C27 120.1(3) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 C27 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.3(3) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
O8 C27 C24 118.2(3) . . ?
O9 C27 O8 123.6(3) . . ?
O9 C27 C24 118.2(3) . . ?
H3WA O3W H3WB 109.5 . . ?
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 2.167(2) . ?
Cd1 O1 2.167(2) 2_675 ?
Cd1 O1W 2.389(2) 2_676 ?
Cd1 O1W 2.389(2) 1_554 ?
Cd1 O8 2.334(2) 1_554 ?
Cd1 O8 2.334(2) 2_676 ?
Cd2 O1W 2.346(2) . ?
Cd2 O2 2.264(2) 1_556 ?
Cd2 O2W 2.244(3) . ?
Cd2 O6 2.335(2) 1_455 ?
Cd2 O6 2.3011(19) 2_667 ?
Cd2 O9 2.230(2) . ?
O1 C1 1.252(4) . ?
O1W Cd1 2.389(2) 1_556 ?
O1W H1WA 0.8352 . ?
O1W H1WB 0.8491 . ?
O2 Cd2 2.264(2) 1_554 ?
O2 C1 1.254(4) . ?
O2W H2WA 0.8727 . ?
O2W H2WB 0.8730 . ?
O3 C5 1.371(4) . ?
O3 C9 1.396(4) . ?
O4 C11 1.388(4) . ?
O4 C21 1.402(4) . ?
O5 C13 1.384(4) . ?
O5 C14 1.380(4) . ?
O6 Cd2 2.335(2) 1_655 ?
O6 Cd2 2.3011(19) 2_667 ?
O6 C20 1.290(4) . ?
O7 C20 1.246(4) . ?
O8 Cd1 2.334(2) 1_556 ?
O8 C27 1.269(4) . ?
O9 C27 1.253(4) . ?
C1 C2 1.496(4) . ?
C2 C3 1.400(4) . ?
C2 C7 1.381(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(4) . ?
C5 C6 1.389(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.376(5) . ?
C8 C13 1.387(4) . ?
C9 C10 1.395(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(4) . ?
C11 C12 1.391(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(4) . ?
C14 C15 1.396(4) . ?
C14 C19 1.382(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(4) . ?
C17 C18 1.393(4) . ?
C17 C20 1.484(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9300 . ?
C21 C22 1.379(5) . ?
C21 C26 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(4) . ?
C24 C25 1.386(5) . ?
C24 C27 1.505(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9300 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8499 . ?
