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#$Date: 2021-02-11 11:40:07 +0200 (Thu, 11 Feb 2021) $
#$Revision: 261887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/03/1560333.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_1560333
loop_
_publ_author_name
'Zhang, Jian-Yong'
'Cui, Peng-Hui'
'Shi, Jun-Xia'
'Zhang, Na'
'Deng, Wei'
_publ_section_title
;
 Supramolecular isomerism in cadmium (II) coordination polymers from
 benzene-1,3,5-tribenzoate (BTB): Syntheses, structures and luminescent
 properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              227
_journal_page_last               233
_journal_paper_doi               10.1016/j.jssc.2017.09.008
_journal_volume                  256
_journal_year                    2017
_chemical_formula_sum            'C66 H58 Cd3 N4 O16'
_chemical_formula_weight         1500.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.5150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.787(2)
_cell_length_b                   17.1885(12)
_cell_length_c                   15.4688(11)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.38
_cell_volume                     7851.9(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29213
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.903
_diffrn_reflns_theta_min         1.845
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.7987
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.270
_refine_diff_density_max         1.635
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         9334
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0369
_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)+(0.0858P)²+13.1982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7869
_reflns_number_total             9334
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           3
_cod_original_cell_volume        7852.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1560333
_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   0.764
_shelx_estimated_absorpt_t_max   0.800
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.17880(2) 0.15206(2) 0.33068(2) 0.03315(8) Uani 1 1 d . . . . .
Cd2 Cd 0.2500 0.2500 0.5000 0.03401(9) Uani 1 2 d S . P . .
N1 N 0.18311(17) 0.0288(2) 0.5616(3) 0.0871(13) Uani 1 1 d . . . . .
N2 N 0.1000(3) 0.2848(6) 0.1333(6) 0.215(5) Uani 1 1 d D . . . .
O1 O 0.24944(7) 0.10427(15) 0.2851(2) 0.0617(7) Uani 1 1 d . . . . .
O2 O 0.25092(6) 0.21303(13) 0.35897(15) 0.0460(5) Uani 1 1 d . . . . .
O5 O 0.69447(7) -0.17326(12) 0.44830(16) 0.0478(5) Uani 1 1 d . . . . .
O6 O 0.64037(8) -0.24785(12) 0.37722(18) 0.0524(6) Uani 1 1 d . . . . .
O7 O 0.20257(8) 0.14004(12) 0.49736(18) 0.0520(6) Uani 1 1 d . . . . .
O8 O 0.15472(14) 0.2016(3) 0.1967(2) 0.1075(14) Uani 1 1 d . . . . .
C8 C 0.46685(10) 0.15426(15) 0.3661(3) 0.0494(8) Uani 1 1 d . . . . .
C13 C 0.48955(10) 0.22450(16) 0.3597(3) 0.0530(9) Uani 1 1 d . . . . .
H2 H 0.4725 0.2713 0.3528 0.064 Uiso 1 1 calc R U . . .
C12 C 0.53649(10) 0.22803(17) 0.3630(3) 0.0517(9) Uani 1 1 d . . . . .
C11 C 0.56088(9) 0.15828(16) 0.3720(3) 0.0480(8) Uani 1 1 d . . . . .
H4 H 0.5928 0.1595 0.3721 0.058 Uiso 1 1 calc R U . . .
C10 C 0.53948(9) 0.08691(16) 0.3810(2) 0.0444(7) Uani 1 1 d . . . . .
C9 C 0.49236(9) 0.08524(16) 0.3782(2) 0.0477(8) Uani 1 1 d . . . . .
H6 H 0.4774 0.0371 0.3846 0.057 Uiso 1 1 calc R U . . .
C2 C 0.32204(9) 0.15734(16) 0.3346(2) 0.0403(6) Uani 1 1 d . . . . .
C7 C 0.34684(9) 0.21758(17) 0.3785(2) 0.0462(7) Uani 1 1 d . . . . .
H8 H 0.3315 0.2602 0.4006 0.055 Uiso 1 1 calc R U . . .
C6 C 0.39360(9) 0.21555(16) 0.3898(3) 0.0491(8) Uani 1 1 d . . . . .
H9 H 0.4103 0.2566 0.4201 0.059 Uiso 1 1 calc R U . . .
C5 C 0.41648(9) 0.15331(15) 0.3570(3) 0.0460(8) Uani 1 1 d . . . . .
C4 C 0.39186(10) 0.09367(17) 0.3148(3) 0.0504(8) Uani 1 1 d . . . . .
H11 H 0.4073 0.0509 0.2932 0.060 Uiso 1 1 calc R U . . .
C3 C 0.34469(10) 0.09498(18) 0.3031(2) 0.0479(7) Uani 1 1 d . . . . .
H12 H 0.3281 0.0534 0.2738 0.057 Uiso 1 1 calc R U . . .
C1 C 0.27143(9) 0.15710(16) 0.3252(2) 0.0402(6) Uani 1 1 d . . . . .
C17 C 0.60485(10) 0.44545(16) 0.3372(2) 0.0421(6) Uani 1 1 d . . . . .
O3' O 0.6116(2) 0.5811(3) 0.3547(6) 0.0541(17) Uani 0.443(7) 1 d . . P A 1
O4' O 0.6674(3) 0.5181(5) 0.3075(7) 0.065(2) Uani 0.443(7) 1 d . . P A 1
C15 C 0.6289(2) 0.3854(4) 0.3874(7) 0.057(2) Uani 0.443(7) 1 d . . P A 1
H15 H 0.6594 0.3928 0.4123 0.068 Uiso 0.443(7) 1 calc R U P A 1
C16 C 0.6069(2) 0.3167(4) 0.3991(7) 0.056(2) Uani 0.443(7) 1 d . . P A 1
H16 H 0.6215 0.2777 0.4363 0.067 Uiso 0.443(7) 1 calc R U P A 1
C19 C 0.5395(3) 0.3666(5) 0.3183(8) 0.051(2) Uani 0.443(7) 1 d . . P A 1
H18 H 0.5079 0.3638 0.3001 0.062 Uiso 0.443(7) 1 calc R U P A 1
C18 C 0.5614(3) 0.4371(4) 0.3062(8) 0.053(2) Uani 0.443(7) 1 d . . P A 1
H19 H 0.5453 0.4787 0.2760 0.063 Uiso 0.443(7) 1 calc R U P A 1
O3 O 0.6101(2) 0.5769(4) 0.2936(7) 0.091(3) Uani 0.557(7) 1 d . . P A 2
O4 O 0.6701(3) 0.5269(4) 0.3593(7) 0.080(3) Uani 0.557(7) 1 d . . P A 2
C16' C 0.62220(18) 0.3751(3) 0.3074(5) 0.0472(16) Uani 0.557(7) 1 d . . P A 2
H15' H 0.6501 0.3760 0.2839 0.057 Uiso 0.557(7) 1 calc R U P A 2
C15' C 0.59961(18) 0.3049(3) 0.3115(4) 0.0461(15) Uani 0.557(7) 1 d . . P A 2
H16' H 0.6104 0.2591 0.2867 0.055 Uiso 0.557(7) 1 calc R U P A 2
C19' C 0.5409(2) 0.3699(4) 0.3733(8) 0.059(2) Uani 0.557(7) 1 d . . P A 2
H18' H 0.5116 0.3692 0.3913 0.070 Uiso 0.557(7) 1 calc R U P A 2
C18' C 0.5631(2) 0.4406(3) 0.3678(7) 0.0562(19) Uani 0.557(7) 1 d . . P A 2
H19' H 0.5494 0.4869 0.3855 0.067 Uiso 0.557(7) 1 calc R U P A 2
C14 C 0.56017(10) 0.30314(16) 0.3535(3) 0.0500(8) Uani 1 1 d . . . . .
C20 C 0.62955(10) 0.52042(17) 0.3308(2) 0.0432(6) Uani 1 1 d . . . . .
C24 C 0.62329(9) -0.11706(16) 0.40720(19) 0.0378(6) Uani 1 1 d . . . . .
C23 C 0.57885(9) -0.12216(17) 0.3679(2) 0.0468(7) Uani 1 1 d . . . . .
H22 H 0.5671 -0.1707 0.3460 0.056 Uiso 1 1 calc R U . . .
C22 C 0.55125(9) -0.05652(17) 0.3603(2) 0.0480(7) Uani 1 1 d . . . . .
H23 H 0.5209 -0.0607 0.3328 0.058 Uiso 1 1 calc R U . . .
C21 C 0.56735(9) 0.01476(16) 0.3922(2) 0.0410(6) Uani 1 1 d . . . . .
C26 C 0.61160(11) 0.01871(18) 0.4332(3) 0.0534(8) Uani 1 1 d . . . . .
H25 H 0.6233 0.0669 0.4563 0.064 Uiso 1 1 calc R U . . .
C25 C 0.63911(10) -0.04687(18) 0.4409(2) 0.0525(8) Uani 1 1 d . . . . .
H26 H 0.6692 -0.0431 0.4698 0.063 Uiso 1 1 calc R U . . .
C27 C 0.65518(9) -0.18545(16) 0.41152(19) 0.0383(6) Uani 1 1 d . . . . .
C28 C 0.21244(15) 0.0749(2) 0.5284(3) 0.0660(10) Uani 1 1 d . . . . .
H28 H 0.2426 0.0568 0.5286 0.079 Uiso 1 1 calc R U . . .
C29 C 0.1366(2) 0.0542(4) 0.5655(4) 0.105(2) Uani 1 1 d . . . . .
H29A H 0.1333 0.0699 0.6253 0.158 Uiso 1 1 calc R U . . .
H29B H 0.1157 0.0114 0.5477 0.158 Uiso 1 1 calc R U . . .
H29C H 0.1295 0.0986 0.5262 0.158 Uiso 1 1 calc R U . . .
C30 C 0.1974(4) -0.0483(4) 0.5932(6) 0.184(5) Uani 1 1 d . . . . .
H30A H 0.2277 -0.0592 0.5784 0.277 Uiso 1 1 calc R U . . .
H30B H 0.1761 -0.0873 0.5657 0.277 Uiso 1 1 calc R U . . .
H30C H 0.1978 -0.0503 0.6566 0.277 Uiso 1 1 calc R U . . .
C31 C 0.1169(3) 0.2295(6) 0.1762(4) 0.134(3) Uani 1 1 d . . . . .
H31 H 0.0944 0.2003 0.2003 0.161 Uiso 1 1 calc R U . . .
C32 C 0.0530(3) 0.3015(8) 0.1107(7) 0.205(5) Uani 1 1 d . . . . .
H32A H 0.0352 0.2548 0.1193 0.308 Uiso 1 1 calc R U . . .
H32B H 0.0473 0.3175 0.0495 0.308 Uiso 1 1 calc R U . . .
H32C H 0.0442 0.3435 0.1478 0.308 Uiso 1 1 calc R U . . .
C33 C 0.1267(8) 0.3628(11) 0.1449(16) 0.370(14) Uiso 1 1 d D . . . .
H33A H 0.1105 0.4029 0.1080 0.554 Uiso 1 1 calc R U . . .
H33B H 0.1294 0.3790 0.2060 0.554 Uiso 1 1 calc R U . . .
H33C H 0.1569 0.3555 0.1278 0.554 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O4 Cd1 O6 127.1(3) 3_445 3_455
O4 Cd1 O8 121.0(3) 3_445 .
O6 Cd1 O8 83.78(12) 3_455 .
O6 Cd1 O4' 137.2(2) 3_455 3_445
O8 Cd1 O4' 101.9(3) . 3_445
O4 Cd1 O2 121.1(2) 3_445 .
O6 Cd1 O2 95.15(8) 3_455 .
O8 Cd1 O2 99.95(14) . .
O4' Cd1 O2 124.7(2) 3_445 .
O6 Cd1 O3' 82.48(15) 3_455 3_445
O8 Cd1 O3' 99.2(3) . 3_445
O4' Cd1 O3' 54.7(3) 3_445 3_445
O2 Cd1 O3' 160.3(2) . 3_445
O4 Cd1 O3 54.1(2) 3_445 3_445
O6 Cd1 O3 92.0(2) 3_455 3_445
O8 Cd1 O3 80.1(3) . 3_445
O2 Cd1 O3 172.8(2) . 3_445
O4 Cd1 O1 81.9(2) 3_445 .
O6 Cd1 O1 147.83(9) 3_455 .
O8 Cd1 O1 92.49(12) . .
O4' Cd1 O1 74.9(2) 3_445 .
O2 Cd1 O1 53.92(8) . .
O3' Cd1 O1 129.54(15) 3_445 .
O3 Cd1 O1 118.9(3) 3_445 .
O4 Cd1 O7 75.4(3) 3_445 .
O6 Cd1 O7 79.97(8) 3_455 .
O8 Cd1 O7 162.12(13) . .
O4' Cd1 O7 95.1(3) 3_445 .
O2 Cd1 O7 74.30(8) . .
O3' Cd1 O7 86.0(2) 3_445 .
O3 Cd1 O7 107.8(3) 3_445 .
O1 Cd1 O7 97.28(9) . .
O4 Cd1 C20 26.9(2) 3_445 3_445
O6 Cd1 C20 110.10(9) 3_455 3_445
O8 Cd1 C20 102.03(15) . 3_445
O4' Cd1 C20 27.1(2) 3_445 3_445
O2 Cd1 C20 147.97(9) . 3_445
O3' Cd1 C20 27.63(15) 3_445 3_445
O3 Cd1 C20 27.21(16) 3_445 3_445
O1 Cd1 C20 101.94(9) . 3_445
O7 Cd1 C20 90.59(8) . 3_445
O5 Cd2 O5 180.0 5_656 3_455
O5 Cd2 O2 85.47(8) 5_656 7_556
O5 Cd2 O2 94.53(8) 3_455 7_556
O5 Cd2 O2 94.53(8) 5_656 .
O5 Cd2 O2 85.47(8) 3_455 .
O2 Cd2 O2 180.0 7_556 .
O5 Cd2 O7 86.88(8) 5_656 .
O5 Cd2 O7 93.12(8) 3_455 .
O2 Cd2 O7 99.11(9) 7_556 .
O2 Cd2 O7 80.90(9) . .
O5 Cd2 O7 93.12(8) 5_656 7_556
O5 Cd2 O7 86.88(8) 3_455 7_556
O2 Cd2 O7 80.89(9) 7_556 7_556
O2 Cd2 O7 99.10(9) . 7_556
O7 Cd2 O7 180.0 . 7_556
C28 N1 C30 119.6(6) . .
C28 N1 C29 120.8(4) . .
C30 N1 C29 119.6(6) . .
C31 N2 C32 127.3(11) . .
C31 N2 C33 115.9(13) . .
C32 N2 C33 109.0(12) . .
C1 O1 Cd1 91.59(18) . .
C1 O2 Cd2 131.6(2) . .
C1 O2 Cd1 93.53(17) . .
Cd2 O2 Cd1 100.12(8) . .
C27 O5 Cd2 133.20(19) . 3_545
C27 O6 Cd1 128.97(19) . 3_545
C28 O7 Cd2 127.4(3) . .
C28 O7 Cd1 118.6(3) . .
Cd2 O7 Cd1 92.20(8) . .
C31 O8 Cd1 123.5(4) . .
C13 C8 C9 118.7(3) . .
C13 C8 C5 119.7(2) . .
C9 C8 C5 121.5(2) . .
C8 C13 C12 121.9(3) . .
C8 C13 H2 119.0 . .
C12 C13 H2 119.0 . .
C13 C12 C11 118.1(3) . .
C13 C12 C14 121.4(3) . .
C11 C12 C14 120.4(2) . .
C12 C11 C10 121.6(3) . .
C12 C11 H4 119.2 . .
C10 C11 H4 119.2 . .
C9 C10 C11 118.9(2) . .
C9 C10 C21 121.9(3) . .
C11 C10 C21 119.2(2) . .
C10 C9 C8 120.6(3) . .
C10 C9 H6 119.7 . .
C8 C9 H6 119.7 . .
C3 C2 C7 119.5(3) . .
C3 C2 C1 119.6(3) . .
C7 C2 C1 120.8(2) . .
C6 C7 C2 120.3(3) . .
C6 C7 H8 119.9 . .
C2 C7 H8 119.9 . .
C7 C6 C5 120.3(3) . .
C7 C6 H9 119.9 . .
C5 C6 H9 119.9 . .
C4 C5 C6 119.2(3) . .
C4 C5 C8 121.4(3) . .
C6 C5 C8 119.4(3) . .
C5 C4 C3 121.0(3) . .
C5 C4 H11 119.5 . .
C3 C4 H11 119.5 . .
C2 C3 C4 119.7(3) . .
C2 C3 H12 120.2 . .
C4 C3 H12 120.2 . .
O1 C1 O2 120.2(3) . .
O1 C1 C2 120.8(3) . .
O2 C1 C2 119.0(3) . .
C18' C17 C16' 116.2(4) . .
C18 C17 C15 120.9(5) . .
C18 C17 C20 122.3(4) . .
C18' C17 C20 123.0(3) . .
C16' C17 C20 120.8(3) . .
C15 C17 C20 116.4(4) . .
C20 O3' Cd1 88.8(3) . 3
C20 O4' Cd1 92.5(5) . 3
C16 C15 C17 118.7(6) . .
C16 C15 H15 120.6 . .
C17 C15 H15 120.6 . .
C15 C16 C14 120.1(6) . .
C15 C16 H16 119.9 . .
C14 C16 H16 119.9 . .
C14 C19 C18 124.4(7) . .
C14 C19 H18 117.8 . .
C18 C19 H18 117.8 . .
C17 C18 C19 119.6(7) . .
C17 C18 H19 120.2 . .
C19 C18 H19 120.2 . .
C20 O3 Cd1 88.8(3) . 3
C20 O4 Cd1 98.6(5) . 3
C15' C16' C17 121.9(5) . .
C15' C16' H15' 119.1 . .
C17 C16' H15' 119.1 . .
C16' C15' C14 118.5(5) . .
C16' C15' H16' 120.8 . .
C14 C15' H16' 120.8 . .
C14 C19' C18' 120.9(6) . .
C14 C19' H18' 119.5 . .
C18' C19' H18' 119.5 . .
C19' C18' C17 121.8(5) . .
C19' C18' H19' 119.1 . .
C17 C18' H19' 119.1 . .
C19' C14 C15' 119.6(4) . .
C19 C14 C12 123.5(4) . .
C19' C14 C12 120.0(4) . .
C15' C14 C12 119.8(3) . .
C19 C14 C16 114.6(5) . .
C12 C14 C16 120.9(4) . .
O3 C20 O4 118.3(5) . .
O4' C20 O3' 123.9(5) . .
O3 C20 C17 120.3(4) . .
O4' C20 C17 118.1(5) . .
O4 C20 C17 121.4(4) . .
O3' C20 C17 117.8(4) . .
O3 C20 Cd1 64.0(3) . 3
O4' C20 Cd1 60.4(4) . 3
O4 C20 Cd1 54.5(4) . 3
O3' C20 Cd1 63.5(3) . 3
C17 C20 Cd1 175.3(2) . 3
C25 C24 C23 118.9(2) . .
C25 C24 C27 119.0(2) . .
C23 C24 C27 122.0(3) . .
C24 C23 C22 120.4(3) . .
C24 C23 H22 119.8 . .
C22 C23 H22 119.8 . .
C21 C22 C23 121.0(3) . .
C21 C22 H23 119.5 . .
C23 C22 H23 119.5 . .
C22 C21 C26 118.1(2) . .
C22 C21 C10 122.3(3) . .
C26 C21 C10 119.6(3) . .
C25 C26 C21 120.9(3) . .
C25 C26 H25 119.5 . .
C21 C26 H25 119.5 . .
C24 C25 C26 120.7(3) . .
C24 C25 H26 119.6 . .
C26 C25 H26 119.6 . .
O6 C27 O5 126.4(2) . .
O6 C27 C24 117.7(2) . .
O5 C27 C24 115.9(2) . .
O7 C28 N1 123.6(4) . .
O7 C28 H28 118.2 . .
N1 C28 H28 118.2 . .
N1 C29 H29A 109.5 . .
N1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N1 C30 H30A 109.5 . .
N1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O8 C31 N2 137.6(10) . .
O8 C31 H31 111.2 . .
N2 C31 H31 111.2 . .
N2 C32 H32A 109.5 . .
N2 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N2 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N2 C33 H33A 109.5 . .
N2 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N2 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.219(7) 3_445
Cd1 O6 2.2371(19) 3_455
Cd1 O8 2.269(3) .
Cd1 O4' 2.347(9) 3_445
Cd1 O2 2.379(2) .
Cd1 O3' 2.415(6) 3_445
Cd1 O3 2.424(6) 3_445
Cd1 O1 2.447(2) .
Cd1 O7 2.591(3) .
Cd1 C20 2.697(3) 3_445
Cd2 O5 2.1840(19) 5_656
Cd2 O5 2.1840(19) 3_455
Cd2 O2 2.276(2) 7_556
Cd2 O2 2.276(2) .
Cd2 O7 2.357(2) .
Cd2 O7 2.357(2) 7_556
N1 C28 1.331(6) .
N1 C30 1.456(8) .
N1 C29 1.462(8) .
N2 C31 1.228(9) .
N2 C32 1.426(11) .
N2 C33 1.556(15) .
O1 C1 1.238(4) .
O2 C1 1.286(3) .
O5 C27 1.250(3) .
O5 Cd2 2.1840(19) 3_545
O6 C27 1.251(4) .
O6 Cd1 2.2370(19) 3_545
O7 C28 1.239(4) .
O8 C31 1.229(7) .
C8 C13 1.394(4) .
C8 C9 1.408(4) .
C8 C5 1.489(4) .
C13 C12 1.394(4) .
C13 H2 0.9500 .
C12 C11 1.399(4) .
C12 C14 1.488(4) .
C11 C10 1.398(4) .
C11 H4 0.9500 .
C10 C9 1.399(4) .
C10 C21 1.490(3) .
C9 H6 0.9500 .
C2 C3 1.388(4) .
C2 C7 1.396(4) .
C2 C1 1.495(4) .
C7 C6 1.381(4) .
C7 H8 0.9500 .
C6 C5 1.399(4) .
C6 H9 0.9500 .
C5 C4 1.375(5) .
C4 C3 1.393(4) .
C4 H11 0.9500 .
C3 H12 0.9500 .
C17 C18 1.327(8) .
C17 C18' 1.389(7) .
C17 C16' 1.416(6) .
C17 C15 1.426(8) .
C17 C20 1.494(4) .
O3' C20 1.251(7) .
O3' Cd1 2.415(6) 3
O4' C20 1.228(9) .
O4' Cd1 2.347(9) 3
C15 C16 1.373(10) .
C15 H15 0.9500 .
C16 C14 1.495(8) .
C16 H16 0.9500 .
C19 C14 1.333(9) .
C19 C18 1.400(11) .
C19 H18 0.9500 .
C18 H19 0.9500 .
O3 C20 1.233(7) .
O3 Cd1 2.424(6) 3
O4 C20 1.235(8) .
O4 Cd1 2.219(7) 3
C16' C15' 1.387(7) .
C16' H15' 0.9500 .
C15' C14 1.415(6) .
C15' H16' 0.9500 .
C19' C14 1.337(7) .
C19' C18' 1.392(9) .
C19' H18' 0.9500 .
C18' H19' 0.9500 .
C20 Cd1 2.697(3) 3
C24 C25 1.373(4) .
C24 C23 1.385(4) .
C24 C27 1.507(3) .
C23 C22 1.392(4) .
C23 H22 0.9500 .
C22 C21 1.383(4) .
C22 H23 0.9500 .
C21 C26 1.388(4) .
C26 C25 1.389(4) .
C26 H25 0.9500 .
C25 H26 0.9500 .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
