#------------------------------------------------------------------------------
#$Date: 2019-06-03 22:32:06 +0300 (Mon, 03 Jun 2019) $
#$Revision: 215657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/15/2021594.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021594
loop_
_publ_author_name
'Bai, Yuting'
'Han, Meirong'
'Wu, Enxi'
'Feng, Sisi'
'Zhu, Miaoli'
_publ_section_title
;
 Cadmium(II) three-dimensional coordination polymers constructed from
 1,3,5-tris(4-carboxyphenoxy)benzene: synthesis, crystal structure,
 fluorescence and I₂ sorption characterization
;
_journal_coeditor_code           YF3170
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              575
_journal_page_last               583
_journal_paper_doi               10.1107/S2053229619004960
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cd3 (C27 H15 O9)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C54 H38 Cd3 O22, 2(H2 O)'
_chemical_formula_sum            'C54 H42 Cd3 O24'
_chemical_formula_weight         1412.07
_chemical_name_systematic
'Poly[[di-μ-aqua-diaquabis{μ₅-4,4',4''-[benzene-1,3,5-triyltris(oxy)]tribenzoato}tricadmium(II)] dihydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.21(3)
_cell_angle_beta                 100.79(3)
_cell_angle_gamma                107.14(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9134(18)
_cell_length_b                   9.060(2)
_cell_length_c                   18.630(4)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      3.01
_cell_volume                     1238.5(6)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18552
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         3.014
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_correction_T_min  0.82282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.807
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4365
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²+0.6839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                3980
_reflns_number_total             4365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yf3170sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2021594--2021595.cif.'
_cod_original_cell_volume        1238.6(5)
_cod_database_code               2021594
_cod_database_fobs_code          2021594
_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_min   0.821
_shelx_estimated_absorpt_t_max   0.875
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cd Cd1 0.5000 0.5000 0.5000 0.02267(8) Uani d 1
Cd Cd2 0.76580(2) 0.90979(2) 0.50745(2) 0.02166(7) Uani d 1
O O1 0.1135(2) 0.6026(2) 0.06799(9) 0.0305(4) Uani d 1
O O2 0.5748(3) 0.7076(2) -0.06976(10) 0.0336(4) Uani d 1
O O3 0.1602(3) 1.0070(2) -0.07876(9) 0.0316(4) Uani d 1
O O4 0.3554(3) 0.5695(3) 0.40521(11) 0.0467(6) Uani d 1
O O5 0.5460(3) 0.8033(2) 0.40315(10) 0.0415(5) Uani d 1
O O6 0.4399(3) 0.6793(2) -0.41888(10) 0.0347(5) Uani d 1
O O7 0.6937(3) 0.8807(2) -0.38341(10) 0.0371(5) Uani d 1
O O8 0.0557(2) 1.05017(19) -0.42199(9) 0.0217(4) Uani d 1
O O9 0.0895(3) 1.2948(2) -0.37537(10) 0.0370(5) Uani d 1
O O10 0.1995(2) 0.3387(2) 0.49815(10) 0.0262(4) Uani d 1
H H10A 0.160(4) 0.331(4) 0.5360(10) 0.059(12) Uiso d 1
H H10B 0.122(3) 0.356(3) 0.4673(11) 0.032(9) Uiso d 1
O O11 0.7328(4) 1.1484(3) 0.50614(16) 0.0604(7) Uani d 1
H H11A 0.721(11) 1.201(10) 0.542(2) 0.26(5) Uiso d 1
H H11B 0.658(5) 1.153(6) 0.4704(17) 0.092(17) Uiso d 1
O O12 0.0599(3) 0.6080(3) 0.60207(14) 0.0462(5) Uani d 1
H H12A 0.163(3) 0.625(5) 0.596(3) 0.088(16) Uiso d 1
H H12B 0.025(6) 0.518(3) 0.610(3) 0.11(2) Uiso d 1
C C1 0.2049(3) 0.6931(3) 0.02160(13) 0.0255(6) Uani d 1
C C2 0.3507(4) 0.6590(3) 0.00159(13) 0.0287(6) Uani d 1
H H2 0.3931 0.5821 0.0208 0.034 Uiso calc 1
C C3 0.4305(3) 0.7441(3) -0.04810(13) 0.0260(5) Uani d 1
C C4 0.3716(3) 0.8609(3) -0.07542(13) 0.0260(6) Uani d 1
H H4 0.4307 0.9201 -0.1070 0.031 Uiso calc 1
C C5 0.2237(4) 0.8888(3) -0.05521(13) 0.0246(5) Uani d 1
C C6 0.1370(3) 0.8047(3) -0.00621(13) 0.0257(5) Uani d 1
H H6 0.0368 0.8234 0.0072 0.031 Uiso calc 1
C C7 0.1969(3) 0.6274(3) 0.14181(12) 0.0207(5) Uani d 1
C C8 0.3381(4) 0.7601(3) 0.17611(14) 0.0286(6) Uani d 1
H H8 0.3869 0.8363 0.1488 0.034 Uiso calc 1
C C9 0.4063(3) 0.7787(3) 0.25129(14) 0.0263(6) Uani d 1
H H9 0.4996 0.8691 0.2747 0.032 Uiso calc 1
C C10 0.3377(3) 0.6645(3) 0.29248(13) 0.0220(5) Uani d 1
C C11 0.1962(3) 0.5312(3) 0.25686(14) 0.0247(5) Uani d 1
H H11 0.1488 0.4540 0.2840 0.030 Uiso calc 1
C C12 0.1251(3) 0.5118(3) 0.18180(13) 0.0243(5) Uani d 1
H H12 0.0302 0.4224 0.1583 0.029 Uiso calc 1
C C13 0.4198(3) 0.6810(3) 0.37259(13) 0.0256(5) Uani d 1
C C14 0.5784(3) 0.7222(3) -0.14376(13) 0.0257(5) Uani d 1
C C15 0.7003(3) 0.8504(3) -0.16030(14) 0.0290(6) Uani d 1
H H15 0.7840 0.9252 -0.1227 0.035 Uiso calc 1
C C16 0.6966(3) 0.8665(3) -0.23395(13) 0.0253(5) Uani d 1
H H16 0.7778 0.9533 -0.2457 0.030 Uiso calc 1
C C17 0.5729(3) 0.7543(3) -0.29012(13) 0.0221(5) Uani d 1
C C18 0.4546(4) 0.6238(3) -0.27160(15) 0.0301(6) Uani d 1
H H18 0.3728 0.5468 -0.3089 0.036 Uiso calc 1
C C19 0.4575(4) 0.6074(3) -0.19877(15) 0.0339(6) Uani d 1
H H19 0.3785 0.5197 -0.1867 0.041 Uiso calc 1
C C20 0.5704(3) 0.7730(3) -0.36924(13) 0.0240(5) Uani d 1
C C21 0.1515(3) 1.0377(3) -0.15046(13) 0.0237(5) Uani d 1
C C22 0.1429(4) 0.9299(3) -0.21018(14) 0.0258(5) Uani d 1
H H22 0.1524 0.8322 -0.2029 0.031 Uiso calc 1
C C23 0.1200(3) 0.9693(3) -0.28066(13) 0.0236(5) Uani d 1
H H23 0.1146 0.8977 -0.3208 0.028 Uiso calc 1
C C24 0.1051(3) 1.1144(3) -0.29198(12) 0.0192(5) Uani d 1
C C25 0.1122(3) 1.2203(3) -0.23162(13) 0.0241(5) Uani d 1
H H25 0.1003 1.3173 -0.2389 0.029 Uiso calc 1
C C26 0.1369(4) 1.1831(3) -0.16106(13) 0.0256(5) Uani d 1
H H26 0.1436 1.2551 -0.1209 0.031 Uiso calc 1
C C27 0.0816(3) 1.1576(3) -0.36775(13) 0.0213(5) Uani d 1
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'
Cd Cd -0.8075 1.2024 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 Cd1 O4 . 2_666 180.0
O4 Cd1 O6 . 1_556 91.42(9)
O4 Cd1 O6 2_666 1_556 88.57(9)
O4 Cd1 O6 . 2_665 88.57(9)
O4 Cd1 O6 2_666 2_665 91.43(9)
O6 Cd1 O6 1_556 2_665 180.0
O4 Cd1 O10 . . 81.28(8)
O4 Cd1 O10 2_666 . 98.72(8)
O6 Cd1 O10 1_556 . 84.70(7)
O6 Cd1 O10 2_665 . 95.30(7)
O4 Cd1 O10 . 2_666 98.72(8)
O4 Cd1 O10 2_666 2_666 81.28(8)
O6 Cd1 O10 1_556 2_666 95.30(7)
O6 Cd1 O10 2_665 2_666 84.70(7)
O10 Cd1 O10 . 2_666 180.0
O7 Cd2 O11 1_556 . 94.91(10)
O7 Cd2 O5 1_556 . 118.55(8)
O11 Cd2 O5 . . 93.08(10)
O7 Cd2 O8 1_556 2_675 158.54(7)
O11 Cd2 O8 . 2_675 91.94(10)
O5 Cd2 O8 . 2_675 81.25(7)
O7 Cd2 O8 1_556 1_656 84.66(7)
O11 Cd2 O8 . 1_656 83.74(9)
O5 Cd2 O8 . 1_656 156.78(7)
O8 Cd2 O8 2_675 1_656 75.90(7)
O7 Cd2 O10 1_556 2_666 88.19(8)
O11 Cd2 O10 . 2_666 176.82(9)
O5 Cd2 O10 . 2_666 84.80(8)
O8 Cd2 O10 2_675 2_666 85.40(6)
O8 Cd2 O10 1_656 2_666 97.28(7)
C7 O1 C1 . . 117.83(19)
C3 O2 C14 . . 113.00(19)
C21 O3 C5 . . 121.21(19)
C13 O4 Cd1 . . 126.24(18)
C13 O5 Cd2 . . 142.97(19)
C20 O6 Cd1 . 1_554 119.17(16)
C20 O7 Cd2 . 1_554 127.59(16)
C27 O8 Cd2 . 2_675 120.42(14)
C27 O8 Cd2 . 1_454 122.02(15)
Cd2 O8 Cd2 2_675 1_454 104.10(6)
Cd2 O10 Cd1 2_666 . 101.50(7)
Cd2 O10 H10A 2_666 . 93(2)
Cd1 O10 H10A . . 122(2)
Cd2 O10 H10B 2_666 . 121(2)
Cd1 O10 H10B . . 113(2)
H10A O10 H10B . . 106.4(16)
Cd2 O11 H11A . . 124(6)
Cd2 O11 H11B . . 114(4)
H11A O11 H11B . . 107.0(18)
H12A O12 H12B . . 107.1(17)
C6 C1 C2 . . 123.1(2)
C6 C1 O1 . . 118.0(2)
C2 C1 O1 . . 118.8(2)
C3 C2 C1 . . 117.2(3)
C3 C2 H2 . . 121.4
C1 C2 H2 . . 121.4
C4 C3 C2 . . 121.9(2)
C4 C3 O2 . . 120.7(2)
C2 C3 O2 . . 117.4(2)
C3 C4 C5 . . 118.9(2)
C3 C4 H4 . . 120.5
C5 C4 H4 . . 120.5
C4 C5 O3 . . 122.1(2)
C4 C5 C6 . . 121.4(2)
O3 C5 C6 . . 116.4(2)
C1 C6 C5 . . 117.5(2)
C1 C6 H6 . . 121.2
C5 C6 H6 . . 121.2
O1 C7 C8 . . 123.5(2)
O1 C7 C12 . . 115.6(2)
C8 C7 C12 . . 120.8(2)
C9 C8 C7 . . 119.4(2)
C9 C8 H8 . . 120.3
C7 C8 H8 . . 120.3
C8 C9 C10 . . 121.0(2)
C8 C9 H9 . . 119.5
C10 C9 H9 . . 119.5
C9 C10 C11 . . 118.8(2)
C9 C10 C13 . . 120.5(2)
C11 C10 C13 . . 120.6(2)
C12 C11 C10 . . 120.9(2)
C12 C11 H11 . . 119.6
C10 C11 H11 . . 119.6
C11 C12 C7 . . 119.1(2)
C11 C12 H12 . . 120.4
C7 C12 H12 . . 120.4
O5 C13 O4 . . 124.3(2)
O5 C13 C10 . . 119.0(2)
O4 C13 C10 . . 116.7(2)
C15 C14 C19 . . 121.2(2)
C15 C14 O2 . . 119.8(2)
C19 C14 O2 . . 119.0(2)
C14 C15 C16 . . 119.1(2)
C14 C15 H15 . . 120.5
C16 C15 H15 . . 120.5
C17 C16 C15 . . 120.6(2)
C17 C16 H16 . . 119.7
C15 C16 H16 . . 119.7
C16 C17 C18 . . 119.0(2)
C16 C17 C20 . . 120.1(2)
C18 C17 C20 . . 121.0(2)
C19 C18 C17 . . 120.7(2)
C19 C18 H18 . . 119.7
C17 C18 H18 . . 119.7
C18 C19 C14 . . 119.4(2)
C18 C19 H19 . . 120.3
C14 C19 H19 . . 120.3
O7 C20 O6 . . 123.2(2)
O7 C20 C17 . . 118.6(2)
O6 C20 C17 . . 118.1(2)
O3 C21 C26 . . 115.0(2)
O3 C21 C22 . . 124.3(2)
C26 C21 C22 . . 120.5(2)
C23 C22 C21 . . 119.4(2)
C23 C22 H22 . . 120.3
C21 C22 H22 . . 120.3
C24 C23 C22 . . 120.6(2)
C24 C23 H23 . . 119.7
C22 C23 H23 . . 119.7
C23 C24 C25 . . 119.2(2)
C23 C24 C27 . . 120.8(2)
C25 C24 C27 . . 120.0(2)
C26 C25 C24 . . 120.7(2)
C26 C25 H25 . . 119.6
C24 C25 H25 . . 119.6
C25 C26 C21 . . 119.6(2)
C25 C26 H26 . . 120.2
C21 C26 H26 . . 120.2
O9 C27 O8 . . 123.3(2)
O9 C27 C24 . . 119.3(2)
O8 C27 C24 . . 117.3(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O4 . 2.167(2)
Cd1 O4 2_666 2.167(2)
Cd1 O6 1_556 2.330(2)
Cd1 O6 2_665 2.330(2)
Cd1 O10 . 2.3883(19)
Cd1 O10 2_666 2.3883(19)
Cd2 O7 1_556 2.2298(18)
Cd2 O11 . 2.254(3)
Cd2 O5 . 2.267(2)
Cd2 O8 2_675 2.3037(17)
Cd2 O8 1_656 2.3358(19)
Cd2 O10 2_666 2.343(2)
O1 C7 . 1.376(3)
O1 C1 . 1.398(3)
O2 C3 . 1.395(3)
O2 C14 . 1.402(3)
O3 C21 . 1.382(3)
O3 C5 . 1.383(3)
O4 C13 . 1.255(3)
O5 C13 . 1.252(3)
O6 C20 . 1.275(3)
O6 Cd1 1_554 2.330(2)
O7 C20 . 1.248(3)
O7 Cd2 1_554 2.2298(18)
O8 C27 . 1.279(3)
O8 Cd2 2_675 2.3037(16)
O8 Cd2 1_454 2.3358(19)
O9 C27 . 1.249(3)
O10 Cd2 2_666 2.343(2)
O10 H10A . 0.822(10)
O10 H10B . 0.820(10)
O11 H11A . 0.822(10)
O11 H11B . 0.816(10)
O12 H12A . 0.821(10)
O12 H12B . 0.816(10)
C1 C6 . 1.376(4)
C1 C2 . 1.384(4)
C2 C3 . 1.383(3)
C2 H2 . 0.9300
C3 C4 . 1.377(4)
C4 C5 . 1.377(4)
C4 H4 . 0.9300
C5 C6 . 1.392(3)
C6 H6 . 0.9300
C7 C8 . 1.380(3)
C7 C12 . 1.387(3)
C8 C9 . 1.379(3)
C8 H8 . 0.9300
C9 C10 . 1.387(3)
C9 H9 . 0.9300
C10 C11 . 1.390(3)
C10 C13 . 1.487(3)
C11 C12 . 1.380(3)
C11 H11 . 0.9300
C12 H12 . 0.9300
C14 C15 . 1.375(4)
C14 C19 . 1.378(4)
C15 C16 . 1.389(3)
C15 H15 . 0.9300
C16 C17 . 1.387(3)
C16 H16 . 0.9300
C17 C18 . 1.392(3)
C17 C20 . 1.496(3)
C18 C19 . 1.375(4)
C18 H18 . 0.9300
C19 H19 . 0.9300
C21 C26 . 1.384(4)
C21 C22 . 1.390(4)
C22 C23 . 1.385(3)
C22 H22 . 0.9300
C23 C24 . 1.386(4)
C23 H23 . 0.9300
C24 C25 . 1.392(3)
C24 C27 . 1.492(3)
C25 C26 . 1.380(3)
C25 H25 . 0.9300
C26 H26 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O12 H12B O9 1_546 0.816(10) 2.25(3) 2.976(3) 148(4)
O12 H12A O6 1_556 0.821(10) 2.172(11) 2.992(3) 178(4)
O11 H11B O6 2_675 0.816(10) 2.12(3) 2.799(3) 140(5)
O10 H10B O12 2_566 0.820(10) 1.872(11) 2.692(3) 178(3)
O10 H10A O9 1_546 0.822(10) 1.868(10) 2.684(3) 172(3)
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_site_symmetry_1
_geom_torsion
C7 O1 C1 C6 . -109.8(3)
C7 O1 C1 C2 . 74.8(3)
C6 C1 C2 C3 . 0.8(4)
O1 C1 C2 C3 . 175.9(2)
C1 C2 C3 C4 . 1.6(4)
C1 C2 C3 O2 . -178.5(2)
C14 O2 C3 C4 . -35.5(3)
C14 O2 C3 C2 . 144.6(2)
C2 C3 C4 C5 . -3.0(4)
O2 C3 C4 C5 . 177.2(2)
C3 C4 C5 O3 . 178.1(2)
C3 C4 C5 C6 . 2.0(4)
C21 O3 C5 C4 . 40.8(3)
C21 O3 C5 C6 . -142.9(2)
C2 C1 C6 C5 . -1.7(4)
O1 C1 C6 C5 . -176.9(2)
C4 C5 C6 C1 . 0.3(4)
O3 C5 C6 C1 . -176.0(2)
C1 O1 C7 C8 . 17.9(4)
C1 O1 C7 C12 . -164.7(2)
O1 C7 C8 C9 . 176.3(2)
C12 C7 C8 C9 . -1.1(4)
C7 C8 C9 C10 . 1.4(4)
C8 C9 C10 C11 . -1.0(4)
C8 C9 C10 C13 . 176.1(2)
C9 C10 C11 C12 . 0.2(4)
C13 C10 C11 C12 . -176.9(2)
C10 C11 C12 C7 . 0.1(4)
O1 C7 C12 C11 . -177.3(2)
C8 C7 C12 C11 . 0.3(4)
Cd2 O5 C13 O4 . 13.4(5)
Cd2 O5 C13 C10 . -167.0(2)
Cd1 O4 C13 O5 . -29.6(4)
Cd1 O4 C13 C10 . 150.80(19)
C9 C10 C13 O5 . 3.5(4)
C11 C10 C13 O5 . -179.3(2)
C9 C10 C13 O4 . -176.9(3)
C11 C10 C13 O4 . 0.3(4)
C3 O2 C14 C15 . 103.0(3)
C3 O2 C14 C19 . -76.4(3)
C19 C14 C15 C16 . 2.2(4)
O2 C14 C15 C16 . -177.1(2)
C14 C15 C16 C17 . -0.6(4)
C15 C16 C17 C18 . -1.2(4)
C15 C16 C17 C20 . -180.0(2)
C16 C17 C18 C19 . 1.3(4)
C20 C17 C18 C19 . -179.9(3)
C17 C18 C19 C14 . 0.3(4)
C15 C14 C19 C18 . -2.1(4)
O2 C14 C19 C18 . 177.2(2)
Cd2 O7 C20 O6 1_554 -16.0(4)
Cd2 O7 C20 C17 1_554 165.33(17)
Cd1 O6 C20 O7 1_554 68.5(3)
Cd1 O6 C20 C17 1_554 -112.8(2)
C16 C17 C20 O7 . 8.0(4)
C18 C17 C20 O7 . -170.7(3)
C16 C17 C20 O6 . -170.7(2)
C18 C17 C20 O6 . 10.5(4)
C5 O3 C21 C26 . -162.1(2)
C5 O3 C21 C22 . 23.0(4)
O3 C21 C22 C23 . 174.9(2)
C26 C21 C22 C23 . 0.2(4)
C21 C22 C23 C24 . -0.2(4)
C22 C23 C24 C25 . -0.4(4)
C22 C23 C24 C27 . 179.6(2)
C23 C24 C25 C26 . 1.0(4)
C27 C24 C25 C26 . -178.9(2)
C24 C25 C26 C21 . -1.1(4)
O3 C21 C26 C25 . -174.7(2)
C22 C21 C26 C25 . 0.5(4)
Cd2 O8 C27 O9 2_675 51.8(3)
Cd2 O8 C27 O9 1_454 -82.7(3)
Cd2 O8 C27 C24 2_675 -127.60(18)
Cd2 O8 C27 C24 1_454 97.9(2)
C23 C24 C27 O9 . -171.8(2)
C25 C24 C27 O9 . 8.2(3)
C23 C24 C27 O8 . 7.6(3)
C25 C24 C27 O8 . -172.4(2)
