#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/72/7117214.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_7117214
loop_
_publ_author_name
'Hongming He'
'Yang Song'
'Chuanqi Zhang'
'Fuxing Sun'
'Rongrong Yuan'
'Zheng Bian'
'Lianxun Gao'
'Guangshan Zhu'
_publ_section_title
;
 A highly robust metal-organic framework based on an aromatic 12-carboxyl
 ligand with highly selective adsorption of CO2 over CH4
;
_journal_name_full               Chem.Commun.
_journal_page_first              9463
_journal_paper_doi               10.1039/C5cc01281C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C96 H40 Cd5 O34'
_chemical_formula_sum            'C96 H40 Cd5 O34'
_chemical_formula_weight         2299.33
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-22 deposited with the CCDC.
2015-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   29.1653(9)
_cell_length_b                   29.1653(9)
_cell_length_c                   83.513(6)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.42
_cell_volume                     61520(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       98
_diffrn_reflns_limit_l_min       -98
_diffrn_reflns_number            125184
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         0.94
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             20302
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         3.503
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         11767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1837P)²+1368.2155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2596
_refine_ls_wR_factor_ref         0.3105
_reflns_number_gt                8313
_reflns_number_total             11767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01281c2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7117214
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.66565(3) -0.02613(3) 0.015227(9) 0.0437(3) Uani 1 1 d . . .
Cd2 Cd 0.97919(3) 0.35232(3) 0.129457(9) 0.0474(3) Uani 1 1 d . . .
Cd3 Cd 1.28993(3) 0.3333 0.0833 0.0456(3) Uani 1 2 d S . .
O1 O 0.7529(3) 0.0097(3) 0.03067(12) 0.081(3) Uani 1 1 d . . .
O2 O 0.7384(3) 0.0556(3) 0.01276(10) 0.063(2) Uani 1 1 d . . .
O3 O 0.6003(3) -0.0009(3) 0.02160(11) 0.066(2) Uani 1 1 d . . .
O4 O 0.5781(3) -0.0712(4) 0.00762(10) 0.072(2) Uani 1 1 d . . .
O5 O 0.9561(3) 0.2729(3) 0.01232(8) 0.0485(16) Uani 1 1 d . . .
O6 O 0.9045(3) 0.2236(3) -0.00727(9) 0.0602(19) Uani 1 1 d . . .
O7 O 0.6384(3) -0.0625(3) 0.03976(9) 0.065(2) Uani 1 1 d . . .
O8 O 0.3301(3) -0.0124(3) -0.06354(9) 0.0559(18) Uani 1 1 d . . .
O9 O 0.2527(3) -0.0419(3) -0.07473(11) 0.072(2) Uani 1 1 d . . .
O10 O 1.2066(3) 0.2782(3) 0.09074(12) 0.076(3) Uani 1 1 d . . .
O11 O 1.2106(4) 0.3324(4) 0.10980(14) 0.099(4) Uani 1 1 d . . .
O12 O 1.0555(3) 0.3552(3) 0.11983(10) 0.060(2) Uani 1 1 d . . .
O13 O 0.9845(3) 0.3118(3) 0.10528(10) 0.0579(19) Uani 1 1 d . . .
O14 O 0.4507(5) 0.0406(4) 0.03538(14) 0.106(4) Uani 1 1 d . . .
O15 O 0.3752(5) -0.0105(5) 0.02409(13) 0.096(3) Uani 1 1 d . . .
O16 O 0.1064(3) -0.2305(3) -0.06110(13) 0.083(3) Uani 1 1 d . . .
O17 O 0.1239(3) -0.2687(3) -0.04091(12) 0.075(3) Uani 1 1 d . . .
C1 C 0.7681(4) 0.0508(4) 0.02264(13) 0.049(2) Uani 1 1 d . . .
C2 C 0.8235(3) 0.0960(3) 0.02518(12) 0.043(2) Uani 1 1 d . . .
C3 C 0.8554(4) 0.0939(3) 0.03746(12) 0.042(2) Uani 1 1 d . . .
H3 H 0.8426 0.0637 0.0438 0.050 Uiso 1 1 calc R . .
C4 C 0.9063(4) 0.1369(3) 0.04026(11) 0.039(2) Uani 1 1 d . . .
C5 C 0.9252(4) 0.1813(3) 0.03050(11) 0.042(2) Uani 1 1 d . . .
H5 H 0.9586 0.2102 0.0324 0.050 Uiso 1 1 calc R . .
C6 C 0.8950(4) 0.1830(3) 0.01807(11) 0.042(2) Uani 1 1 d . . .
C7 C 0.8444(4) 0.1406(4) 0.01522(11) 0.043(2) Uani 1 1 d . . .
H7 H 0.8245 0.1420 0.0067 0.052 Uiso 1 1 calc R . .
C8 C 0.9417(3) 0.1350(3) 0.05249(11) 0.0381(19) Uani 1 1 d . . .
C9 C 0.9475(3) 0.0904(3) 0.05399(11) 0.039(2) Uani 1 1 d . . .
H9 H 0.9256 0.0602 0.0481 0.047 Uiso 1 1 calc R . .
C10 C 0.9844(3) 0.0903(3) 0.06390(11) 0.0361(19) Uani 1 1 d . . .
C11 C 1.0168(3) 0.1347(3) 0.07315(12) 0.041(2) Uani 1 1 d . . .
H11 H 1.0417 0.1343 0.0800 0.049 Uiso 1 1 calc R . .
C12 C 1.0119(3) 0.1801(3) 0.07218(12) 0.040(2) Uani 1 1 d . . .
C13 C 0.9746(3) 0.1798(3) 0.06182(11) 0.038(2) Uani 1 1 d . . .
H13 H 0.9713 0.2098 0.0610 0.046 Uiso 1 1 calc R . .
C14 C 0.9925(3) 0.0439(3) 0.06477(11) 0.0367(19) Uani 1 1 d . . .
C15 C 1.0431(3) 0.0510(3) 0.06458(12) 0.041(2) Uani 1 1 d . . .
H15 H 1.0721 0.0851 0.0643 0.049 Uiso 1 1 calc R . .
C16 C 1.0451(3) 0.2255(3) 0.08277(11) 0.038(2) Uani 1 1 d . . .
C17 C 1.0973(3) 0.2398(3) 0.08582(12) 0.041(2) Uani 1 1 d . . .
H17 H 1.1119 0.2215 0.0809 0.050 Uiso 1 1 calc R . .
C18 C 1.1284(3) 0.2816(4) 0.09632(13) 0.046(2) Uani 1 1 d . . .
C19 C 1.1068(4) 0.3092(4) 0.10377(12) 0.044(2) Uani 1 1 d . . .
H19 H 1.1270 0.3365 0.1109 0.053 Uiso 1 1 calc R . .
C20 C 1.0550(3) 0.2956(4) 0.10042(12) 0.042(2) Uani 1 1 d . . .
C21 C 1.0249(3) 0.2543(3) 0.08987(11) 0.039(2) Uani 1 1 d . . .
H21 H 0.9904 0.2460 0.0876 0.046 Uiso 1 1 calc R . .
C22 C 1.1856(4) 0.2983(5) 0.09907(17) 0.067(3) Uani 1 1 d . . .
C23 C 1.0303(4) 0.3231(4) 0.10898(12) 0.045(2) Uani 1 1 d . . .
C24 C 0.9191(4) 0.2290(4) 0.00695(12) 0.045(2) Uani 1 1 d . . .
C25 C 0.5668(4) -0.0395(4) 0.01442(13) 0.048(2) Uani 1 1 d . . .
C26 C 0.5114(4) -0.0504(4) 0.01279(12) 0.043(2) Uani 1 1 d . . .
C27 C 0.4943(4) -0.0195(4) 0.02094(12) 0.050(2) Uani 1 1 d . . .
H27 H 0.5173 0.0077 0.0277 0.060 Uiso 1 1 calc R . .
C28 C 0.4430(4) -0.0296(4) 0.01888(13) 0.050(2) Uani 1 1 d . . .
C29 C 0.4094(4) -0.0691(4) 0.00848(12) 0.047(2) Uani 1 1 d . . .
H29 H 0.3750 -0.0756 0.0072 0.056 Uiso 1 1 calc R . .
C30 C 0.4254(3) -0.0991(3) -0.00010(12) 0.041(2) Uani 1 1 d . . .
C31 C 0.4762(3) -0.0909(3) 0.00249(12) 0.042(2) Uani 1 1 d . . .
H31 H 0.4868 -0.1124 -0.0026 0.050 Uiso 1 1 calc R . .
C32 C 0.4218(6) 0.0029(5) 0.02728(15) 0.067(3) Uani 1 1 d . . .
C33 C 0.3888(3) -0.1400(3) -0.01122(13) 0.044(2) Uani 1 1 d . . .
C34 C 0.3834(3) -0.1899(3) -0.01199(12) 0.042(2) Uani 1 1 d . . .
H34 H 0.4053 -0.1973 -0.0058 0.050 Uiso 1 1 calc R . .
C35 C 0.3460(3) -0.2289(3) -0.02180(12) 0.041(2) Uani 1 1 d . . .
C36 C 0.3136(3) -0.2176(3) -0.03112(13) 0.044(2) Uani 1 1 d . . .
H36 H 0.2885 -0.2437 -0.0378 0.052 Uiso 1 1 calc R . .
C37 C 0.3182(3) -0.1674(3) -0.03068(13) 0.043(2) Uani 1 1 d . . .
C38 C 0.3558(3) -0.1285(3) -0.02071(12) 0.044(2) Uani 1 1 d . . .
H38 H 0.3591 -0.0951 -0.0203 0.053 Uiso 1 1 calc R . .
C39 C 0.2815(3) -0.1570(3) -0.04048(11) 0.040(2) Uani 1 1 d . . .
C40 C 0.2979(3) -0.1081(3) -0.04796(12) 0.041(2) Uani 1 1 d . . .
H40 H 0.3325 -0.0805 -0.0466 0.049 Uiso 1 1 calc R . .
C41 C 0.2634(3) -0.1008(3) -0.05724(11) 0.0365(19) Uani 1 1 d . . .
C42 C 0.2108(4) -0.1410(4) -0.05899(11) 0.043(2) Uani 1 1 d . . .
H42 H 0.1876 -0.1359 -0.0654 0.051 Uiso 1 1 calc R . .
C43 C 0.1938(3) -0.1892(3) -0.05093(12) 0.042(2) Uani 1 1 d . . .
C44 C 0.2296(3) -0.1966(3) -0.04223(12) 0.041(2) Uani 1 1 d . . .
H44 H 0.2185 -0.2292 -0.0374 0.049 Uiso 1 1 calc R . .
C45 C 0.2827(4) -0.0481(4) -0.06556(12) 0.046(2) Uani 1 1 d . . .
C46 C 0.1371(4) -0.2316(4) -0.05133(16) 0.058(3) Uani 1 1 d . . .
C47 C 0.3399(3) -0.2821(3) -0.02195(12) 0.039(2) Uani 1 1 d . . .
C48 C 0.3832(3) -0.2898(3) -0.02193(12) 0.041(2) Uani 1 1 d . . .
H48 H 0.4170 -0.2602 -0.0219 0.049 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Cd1 O2 120.0(3) . .
O7 Cd1 O4 87.3(3) . .
O2 Cd1 O4 139.6(3) . .
O7 Cd1 O6 91.5(3) . 21_545
O2 Cd1 O6 113.2(3) . 21_545
O4 Cd1 O6 93.6(3) . 21_545
O7 Cd1 O3 78.3(3) . .
O2 Cd1 O3 99.6(3) . .
O4 Cd1 O3 54.3(3) . .
O6 Cd1 O3 146.3(3) 21_545 .
O7 Cd1 O5 143.8(3) . 21_545
O2 Cd1 O5 87.3(3) . 21_545
O4 Cd1 O5 84.8(3) . 21_545
O6 Cd1 O5 54.0(2) 21_545 21_545
O3 Cd1 O5 123.1(3) . 21_545
O7 Cd1 O1 77.3(3) . .
O2 Cd1 O1 53.3(3) . .
O4 Cd1 O1 164.5(3) . .
O6 Cd1 O1 85.3(3) 21_545 .
O3 Cd1 O1 122.5(3) . .
O5 Cd1 O1 106.7(3) 21_545 .
O7 Cd1 C24 117.9(3) . 21_545
O2 Cd1 C24 99.8(3) . 21_545
O4 Cd1 C24 91.0(3) . 21_545
O6 Cd1 C24 26.7(3) 21_545 21_545
O3 Cd1 C24 142.5(3) . 21_545
O5 Cd1 C24 27.4(3) 21_545 21_545
O1 Cd1 C24 94.8(3) . 21_545
O7 Cd1 C1 99.3(3) . .
O2 Cd1 C1 26.6(3) . .
O4 Cd1 C1 165.0(3) . .
O6 Cd1 C1 99.6(3) 21_545 .
O3 Cd1 C1 113.6(3) . .
O5 Cd1 C1 97.2(3) 21_545 .
O1 Cd1 C1 26.7(3) . .
C24 Cd1 C1 97.7(3) 21_545 .
O17 Cd2 O15 133.4(4) 36_655 17_654
O17 Cd2 O12 135.5(3) 36_655 .
O15 Cd2 O12 90.9(4) 17_654 .
O17 Cd2 O5 93.3(3) 36_655 18_554
O15 Cd2 O5 83.3(3) 17_654 18_554
O12 Cd2 O5 95.6(3) . 18_554
O17 Cd2 O13 111.7(3) 36_655 .
O15 Cd2 O13 90.5(4) 17_654 .
O12 Cd2 O13 55.1(3) . .
O5 Cd2 O13 150.0(2) 18_554 .
O17 Cd2 C23 130.8(3) 36_655 .
O15 Cd2 C23 87.2(4) 17_654 .
O12 Cd2 C23 27.7(3) . .
O5 Cd2 C23 122.3(3) 18_554 .
O13 Cd2 C23 27.8(3) . .
O17 Cd2 C32 114.5(4) 36_655 17_654
O15 Cd2 C32 24.8(4) 17_654 17_654
O12 Cd2 C32 106.4(3) . 17_654
O5 Cd2 C32 100.9(3) 18_554 17_654
O13 Cd2 C32 84.0(3) . 17_654
C23 Cd2 C32 92.5(3) . 17_654
O17 Cd2 O14 92.9(3) 36_655 17_654
O15 Cd2 O14 49.5(4) 17_654 17_654
O12 Cd2 O14 121.3(3) . 17_654
O5 Cd2 O14 115.8(3) 18_554 17_654
O13 Cd2 O14 80.5(3) . 17_654
C23 Cd2 O14 99.2(3) . 17_654
C32 Cd2 O14 24.8(3) 17_654 17_654
O10 Cd3 O10 86.3(5) 18_554 .
O10 Cd3 O8 133.0(3) 18_554 34_655
O10 Cd3 O8 109.0(3) . 34_655
O10 Cd3 O8 109.0(3) 18_554 21_655
O10 Cd3 O8 133.0(3) . 21_655
O8 Cd3 O8 92.6(4) 34_655 21_655
O10 Cd3 O9 87.4(3) 18_554 34_655
O10 Cd3 O9 143.5(3) . 34_655
O8 Cd3 O9 53.6(3) 34_655 34_655
O8 Cd3 O9 82.8(3) 21_655 34_655
O10 Cd3 O9 143.5(3) 18_554 21_655
O10 Cd3 O9 87.4(3) . 21_655
O8 Cd3 O9 82.8(3) 34_655 21_655
O8 Cd3 O9 53.6(3) 21_655 21_655
O9 Cd3 O9 117.4(4) 34_655 21_655
O10 Cd3 C45 111.8(3) 18_554 34_655
O10 Cd3 C45 130.8(3) . 34_655
O8 Cd3 C45 27.0(3) 34_655 34_655
O8 Cd3 C45 85.5(3) 21_655 34_655
O9 Cd3 C45 26.8(3) 34_655 34_655
O9 Cd3 C45 99.4(3) 21_655 34_655
O10 Cd3 C45 130.8(3) 18_554 21_655
O10 Cd3 C45 111.8(3) . 21_655
O8 Cd3 C45 85.5(3) 34_655 21_655
O8 Cd3 C45 27.0(3) 21_655 21_655
O9 Cd3 C45 99.4(3) 34_655 21_655
O9 Cd3 C45 26.8(3) 21_655 21_655
C45 Cd3 C45 90.9(4) 34_655 21_655
C1 O1 Cd1 85.8(6) . .
C1 O2 Cd1 99.2(6) . .
C25 O3 Cd1 90.0(7) . .
C25 O4 Cd1 94.5(6) . .
C24 O5 Cd2 128.4(6) . 18_554
C24 O5 Cd1 89.3(6) . 20_665
Cd2 O5 Cd1 131.0(3) 18_554 20_665
C24 O6 Cd1 94.4(6) . 20_665
C45 O8 Cd3 97.4(6) . 20_565
C45 O9 Cd3 86.7(6) . 20_565
C22 O10 Cd3 115.4(7) . .
C23 O12 Cd2 91.7(6) . .
C23 O13 Cd2 89.2(6) . .
C32 O14 Cd2 77.3(9) . 17_654
C32 O15 Cd2 108.4(9) . 17_654
C46 O17 Cd2 112.8(7) . 30_545
O1 C1 O2 121.7(9) . .
O1 C1 C2 118.6(10) . .
O2 C1 C2 119.7(9) . .
O1 C1 Cd1 67.5(5) . .
O2 C1 Cd1 54.2(5) . .
C2 C1 Cd1 173.8(8) . .
C7 C2 C3 118.9(8) . .
C7 C2 C1 120.5(9) . .
C3 C2 C1 120.5(9) . .
C4 C3 C2 120.7(8) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C5 C4 C3 118.9(8) . .
C5 C4 C8 118.8(8) . .
C3 C4 C8 122.1(8) . .
C6 C5 C4 120.8(8) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 120.7(8) . .
C5 C6 C24 118.8(8) . .
C7 C6 C24 120.4(8) . .
C6 C7 C2 119.9(8) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
C9 C8 C13 118.0(8) . .
C9 C8 C4 120.6(8) . .
C13 C8 C4 121.1(8) . .
C10 C9 C8 121.4(8) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C9 C10 C11 120.2(8) . .
C9 C10 C14 121.2(8) . .
C11 C10 C14 118.6(8) . .
C10 C11 C12 120.3(8) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.9 . .
C13 C12 C11 118.6(8) . .
C13 C12 C16 122.7(7) . .
C11 C12 C16 118.6(8) . .
C12 C13 C8 121.4(8) . .
C12 C13 H13 119.3 . .
C8 C13 H13 119.3 . .
C15 C14 C15 118.9(8) . 2_645
C15 C14 C10 120.3(7) . .
C15 C14 C10 120.7(7) 2_645 .
C14 C15 C14 121.1(8) . 3_765
C14 C15 H15 119.5 . .
C14 C15 H15 119.5 3_765 .
C21 C16 C17 118.5(8) . .
C21 C16 C12 120.9(7) . .
C17 C16 C12 120.6(8) . .
C16 C17 C18 120.8(8) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 119.9(8) . .
C19 C18 C22 119.5(9) . .
C17 C18 C22 120.5(9) . .
C20 C19 C18 119.1(8) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C19 C20 C21 120.1(8) . .
C19 C20 C23 119.7(8) . .
C21 C20 C23 120.0(8) . .
C16 C21 C20 121.5(8) . .
C16 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
O10 C22 O11 122.5(10) . .
O10 C22 C18 119.2(10) . .
O11 C22 C18 118.3(10) . .
O13 C23 O12 122.1(9) . .
O13 C23 C20 118.6(9) . .
O12 C23 C20 119.3(9) . .
O13 C23 Cd2 63.1(5) . .
O12 C23 Cd2 60.5(5) . .
C20 C23 Cd2 165.7(7) . .
O6 C24 O5 121.8(9) . .
O6 C24 C6 120.2(9) . .
O5 C24 C6 117.9(9) . .
O6 C24 Cd1 58.9(5) . 20_665
O5 C24 Cd1 63.3(5) . 20_665
C6 C24 Cd1 170.8(7) . 20_665
O3 C25 O4 121.2(10) . .
O3 C25 C26 121.6(10) . .
O4 C25 C26 117.1(9) . .
C27 C26 C31 119.3(9) . .
C27 C26 C25 121.0(9) . .
C31 C26 C25 119.6(9) . .
C28 C27 C26 119.8(9) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C29 119.8(9) . .
C27 C28 C32 122.5(10) . .
C29 C28 C32 117.7(10) . .
C30 C29 C28 122.1(9) . .
C30 C29 H29 119.0 . .
C28 C29 H29 119.0 . .
C29 C30 C31 118.5(9) . .
C29 C30 C33 120.5(8) . .
C31 C30 C33 121.0(8) . .
C30 C31 C26 120.4(9) . .
C30 C31 H31 119.8 . .
C26 C31 H31 119.8 . .
O14 C32 O15 124.6(12) . .
O14 C32 C28 120.3(13) . .
O15 C32 C28 115.0(11) . .
O14 C32 Cd2 77.9(8) . 17_654
O15 C32 Cd2 46.8(6) . 17_654
C28 C32 Cd2 161.7(10) . 17_654
C34 C33 C38 119.4(8) . .
C34 C33 C30 122.7(8) . .
C38 C33 C30 117.8(8) . .
C33 C34 C35 121.5(8) . .
C33 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
C34 C35 C36 119.1(8) . .
C34 C35 C47 120.3(8) . .
C36 C35 C47 120.6(8) . .
C35 C36 C37 120.9(9) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C38 C37 C36 119.4(8) . .
C38 C37 C39 121.0(8) . .
C36 C37 C39 119.5(8) . .
C37 C38 C33 119.7(8) . .
C37 C38 H38 120.2 . .
C33 C38 H38 120.2 . .
C44 C39 C40 118.5(8) . .
C44 C39 C37 119.2(8) . .
C40 C39 C37 122.2(8) . .
C41 C40 C39 120.4(8) . .
C41 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
C40 C41 C42 120.9(8) . .
C40 C41 C45 119.3(8) . .
C42 C41 C45 119.8(8) . .
C41 C42 C43 118.7(8) . .
C41 C42 H42 120.7 . .
C43 C42 H42 120.7 . .
C44 C43 C42 119.5(8) . .
C44 C43 C46 119.7(9) . .
C42 C43 C46 120.7(9) . .
C43 C44 C39 121.9(8) . .
C43 C44 H44 119.1 . .
C39 C44 H44 119.1 . .
O9 C45 O8 121.6(9) . .
O9 C45 C41 120.0(9) . .
O8 C45 C41 118.3(9) . .
O9 C45 Cd3 66.5(5) . 20_565
O8 C45 Cd3 55.6(5) . 20_565
C41 C45 Cd3 168.0(7) . 20_565
O16 C46 O17 123.9(10) . .
O16 C46 C43 121.0(10) . .
O17 C46 C43 115.1(10) . .
C48 C47 C48 117.3(8) . 2_545
C48 C47 C35 122.0(7) . .
C48 C47 C35 120.7(7) 2_545 .
C47 C48 C47 122.7(8) . 3_655
C47 C48 H48 118.7 . .
C47 C48 H48 118.7 3_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.262(8) .
Cd1 O2 2.273(7) .
Cd1 O4 2.301(7) .
Cd1 O6 2.373(7) 21_545
Cd1 O3 2.421(8) .
Cd1 O5 2.468(7) 21_545
Cd1 O1 2.562(8) .
Cd1 C24 2.762(9) 21_545
Cd1 C1 2.765(9) .
Cd2 O17 2.149(7) 36_655
Cd2 O15 2.153(9) 17_654
Cd2 O12 2.329(7) .
Cd2 O5 2.377(7) 18_554
Cd2 O13 2.384(7) .
Cd2 C23 2.674(9) .
Cd2 C32 2.803(13) 17_654
Cd2 O14 2.810(13) 17_654
Cd3 O10 2.229(8) 18_554
Cd3 O10 2.229(8) .
Cd3 O8 2.289(7) 34_655
Cd3 O8 2.289(7) 21_655
Cd3 O9 2.528(8) 34_655
Cd3 O9 2.528(8) 21_655
Cd3 C45 2.751(9) 34_655
Cd3 C45 2.751(9) 21_655
O1 C1 1.246(13) .
O2 C1 1.253(13) .
O3 C25 1.217(12) .
O4 C25 1.260(13) .
O5 C24 1.273(12) .
O5 Cd2 2.377(7) 18_554
O5 Cd1 2.468(7) 20_665
O6 C24 1.245(12) .
O6 Cd1 2.373(7) 20_665
O8 C45 1.260(13) .
O8 Cd3 2.289(7) 20_565
O9 C45 1.241(13) .
O9 Cd3 2.528(8) 20_565
O10 C22 1.251(14) .
O11 C22 1.264(14) .
O12 C23 1.245(13) .
O13 C23 1.246(12) .
O14 C32 1.204(16) .
O14 Cd2 2.810(12) 17_654
O15 C32 1.239(17) .
O15 Cd2 2.153(9) 17_654
O16 C46 1.222(14) .
O17 C46 1.287(14) .
O17 Cd2 2.149(7) 30_545
C1 C2 1.504(12) .
C2 C7 1.401(13) .
C2 C3 1.406(13) .
C3 C4 1.402(12) .
C3 H3 0.9300 .
C4 C5 1.390(12) .
C4 C8 1.473(12) .
C5 C6 1.377(13) .
C5 H5 0.9300 .
C6 C7 1.392(13) .
C6 C24 1.489(13) .
C7 H7 0.9300 .
C8 C9 1.398(12) .
C8 C13 1.407(12) .
C9 C10 1.360(12) .
C9 H9 0.9300 .
C10 C11 1.394(12) .
C10 C14 1.487(11) .
C11 C12 1.401(12) .
C11 H11 0.9300 .
C12 C13 1.385(12) .
C12 C16 1.480(12) .
C13 H13 0.9300 .
C14 C15 1.383(12) .
C14 C15 1.405(11) 2_645
C15 C14 1.405(11) 3_765
C15 H15 0.9300 .
C16 C21 1.379(12) .
C16 C17 1.385(12) .
C17 C18 1.405(13) .
C17 H17 0.9300 .
C18 C19 1.393(13) .
C18 C22 1.502(13) .
C19 C20 1.386(13) .
C19 H19 0.9300 .
C20 C21 1.392(13) .
C20 C23 1.500(12) .
C21 H21 0.9300 .
C24 Cd1 2.762(9) 20_665
C25 C26 1.488(13) .
C26 C27 1.407(14) .
C26 C31 1.407(13) .
C27 C28 1.382(14) .
C27 H27 0.9300 .
C28 C29 1.382(14) .
C28 C32 1.538(15) .
C29 C30 1.379(13) .
C29 H29 0.9300 .
C30 C31 1.395(12) .
C30 C33 1.467(13) .
C31 H31 0.9300 .
C32 Cd2 2.803(13) 17_654
C33 C34 1.382(12) .
C33 C38 1.412(13) .
C34 C35 1.383(13) .
C34 H34 0.9300 .
C35 C36 1.385(13) .
C35 C47 1.469(11) .
C36 C37 1.404(12) .
C36 H36 0.9300 .
C37 C38 1.391(13) .
C37 C39 1.494(12) .
C38 H38 0.9300 .
C39 C44 1.376(12) .
C39 C40 1.405(12) .
C40 C41 1.368(12) .
C40 H40 0.9300 .
C41 C42 1.397(13) .
C41 C45 1.515(12) .
C42 C43 1.406(13) .
C42 H42 0.9300 .
C43 C44 1.375(13) .
C43 C46 1.491(13) .
C44 H44 0.9300 .
C45 Cd3 2.751(9) 20_565
C47 C48 1.389(11) .
C47 C48 1.394(12) 2_545
C48 C47 1.393(11) 3_655
C48 H48 0.9300 .
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
O7 Cd1 O1 C1 -144.9(8) . . . .
O2 Cd1 O1 C1 -1.1(6) . . . .
O4 Cd1 O1 C1 -150.9(10) . . . .
O6 Cd1 O1 C1 122.5(7) 21_545 . . .
O3 Cd1 O1 C1 -77.8(8) . . . .
O5 Cd1 O1 C1 72.3(7) 21_545 . . .
C24 Cd1 O1 C1 97.5(7) 21_545 . . .
O7 Cd1 O2 C1 42.8(8) . . . .
O4 Cd1 O2 C1 169.2(6) . . . .
O6 Cd1 O2 C1 -63.4(7) 21_545 . . .
O3 Cd1 O2 C1 124.8(7) . . . .
O5 Cd1 O2 C1 -112.1(7) 21_545 . . .
O1 Cd1 O2 C1 1.1(6) . . . .
C24 Cd1 O2 C1 -87.6(7) 21_545 . . .
O7 Cd1 O3 C25 -94.8(7) . . . .
O2 Cd1 O3 C25 146.4(7) . . . .
O4 Cd1 O3 C25 0.3(6) . . . .
O6 Cd1 O3 C25 -20.0(9) 21_545 . . .
O5 Cd1 O3 C25 53.4(7) 21_545 . . .
O1 Cd1 O3 C25 -161.3(6) . . . .
C24 Cd1 O3 C25 26.2(9) 21_545 . . .
C1 Cd1 O3 C25 170.0(6) . . . .
O7 Cd1 O4 C25 77.2(7) . . . .
O2 Cd1 O4 C25 -58.4(8) . . . .
O6 Cd1 O4 C25 168.5(7) 21_545 . . .
O3 Cd1 O4 C25 -0.3(6) . . . .
O5 Cd1 O4 C25 -138.1(7) 21_545 . . .
O1 Cd1 O4 C25 83.1(15) . . . .
C24 Cd1 O4 C25 -164.9(7) 21_545 . . .
C1 Cd1 O4 C25 -39.5(15) . . . .
O10 Cd3 O10 C22 -48.2(8) 18_554 . . .
O8 Cd3 O10 C22 86.3(10) 34_655 . . .
O8 Cd3 O10 C22 -160.9(8) 21_655 . . .
O9 Cd3 O10 C22 32.3(12) 34_655 . . .
O9 Cd3 O10 C22 167.8(10) 21_655 . . .
C45 Cd3 O10 C22 67.6(10) 34_655 . . .
C45 Cd3 O10 C22 179.1(9) 21_655 . . .
O17 Cd2 O12 C23 -93.8(7) 36_655 . . .
O15 Cd2 O12 C23 82.3(7) 17_654 . . .
O5 Cd2 O12 C23 165.7(6) 18_554 . . .
O13 Cd2 O12 C23 -7.7(6) . . . .
C32 Cd2 O12 C23 62.6(7) 17_654 . . .
O14 Cd2 O12 C23 40.9(7) 17_654 . . .
O17 Cd2 O13 C23 138.9(6) 36_655 . . .
O15 Cd2 O13 C23 -83.1(7) 17_654 . . .
O12 Cd2 O13 C23 7.7(6) . . . .
O5 Cd2 O13 C23 -5.6(9) 18_554 . . .
C32 Cd2 O13 C23 -107.0(7) 17_654 . . .
O14 Cd2 O13 C23 -131.8(6) 17_654 . . .
Cd1 O1 C1 O2 1.9(11) . . . .
Cd1 O1 C1 C2 -179(100) . . . .
Cd1 O2 C1 O1 -2.2(12) . . . .
Cd1 O2 C1 C2 178.9(8) . . . .
O7 Cd1 C1 O1 34.6(7) . . . .
O2 Cd1 C1 O1 178.0(11) . . . .
O4 Cd1 C1 O1 149.9(11) . . . .
O6 Cd1 C1 O1 -58.5(7) 21_545 . . .
O3 Cd1 C1 O1 115.9(7) . . . .
O5 Cd1 C1 O1 -113.1(7) 21_545 . . .
C24 Cd1 C1 O1 -85.4(7) 21_545 . . .
O7 Cd1 C1 O2 -143.4(7) . . . .
O4 Cd1 C1 O2 -28.1(15) . . . .
O6 Cd1 C1 O2 123.5(7) 21_545 . . .
O3 Cd1 C1 O2 -62.1(7) . . . .
O5 Cd1 C1 O2 68.9(7) 21_545 . . .
O1 Cd1 C1 O2 -178.0(11) . . . .
C24 Cd1 C1 O2 96.6(7) 21_545 . . .
O7 Cd1 C1 C2 -153(7) . . . .
O2 Cd1 C1 C2 -9(7) . . . .
O4 Cd1 C1 C2 -37(8) . . . .
O6 Cd1 C1 C2 114(7) 21_545 . . .
O3 Cd1 C1 C2 -71(7) . . . .
O5 Cd1 C1 C2 60(7) 21_545 . . .
O1 Cd1 C1 C2 173(100) . . . .
C24 Cd1 C1 C2 87(7) 21_545 . . .
O1 C1 C2 C7 172.9(10) . . . .
O2 C1 C2 C7 -8.1(15) . . . .
Cd1 C1 C2 C7 1(8) . . . .
O1 C1 C2 C3 -6.3(15) . . . .
O2 C1 C2 C3 172.7(9) . . . .
Cd1 C1 C2 C3 -179(100) . . . .
C7 C2 C3 C4 3.4(14) . . . .
C1 C2 C3 C4 -177.5(9) . . . .
C2 C3 C4 C5 -1.2(14) . . . .
C2 C3 C4 C8 -176.9(9) . . . .
C3 C4 C5 C6 -1.2(14) . . . .
C8 C4 C5 C6 174.6(9) . . . .
C4 C5 C6 C7 1.5(15) . . . .
C4 C5 C6 C24 -173.9(9) . . . .
C5 C6 C7 C2 0.7(15) . . . .
C24 C6 C7 C2 176.0(9) . . . .
C3 C2 C7 C6 -3.1(14) . . . .
C1 C2 C7 C6 177.7(9) . . . .
C5 C4 C8 C9 -131.3(10) . . . .
C3 C4 C8 C9 44.4(14) . . . .
C5 C4 C8 C13 42.1(13) . . . .
C3 C4 C8 C13 -142.2(9) . . . .
C13 C8 C9 C10 -1.3(14) . . . .
C4 C8 C9 C10 172.3(9) . . . .
C8 C9 C10 C11 1.5(14) . . . .
C8 C9 C10 C14 -176.5(9) . . . .
C9 C10 C11 C12 -0.7(14) . . . .
C14 C10 C11 C12 177.5(9) . . . .
C10 C11 C12 C13 -0.4(14) . . . .
C10 C11 C12 C16 177.1(8) . . . .
C11 C12 C13 C8 0.6(14) . . . .
C16 C12 C13 C8 -176.8(9) . . . .
C9 C8 C13 C12 0.2(14) . . . .
C4 C8 C13 C12 -173.4(9) . . . .
C9 C10 C14 C15 134.6(10) . . . .
C11 C10 C14 C15 -43.5(13) . . . .
C9 C10 C14 C15 -40.7(14) . . . 2_645
C11 C10 C14 C15 141.2(10) . . . 2_645
C15 C14 C15 C14 -2(2) 2_645 . . 3_765
C10 C14 C15 C14 -177.5(6) . . . 3_765
C13 C12 C16 C21 36.9(14) . . . .
C11 C12 C16 C21 -140.5(10) . . . .
C13 C12 C16 C17 -143.4(10) . . . .
C11 C12 C16 C17 39.2(14) . . . .
C21 C16 C17 C18 2.1(14) . . . .
C12 C16 C17 C18 -177.6(9) . . . .
C16 C17 C18 C19 -0.1(15) . . . .
C16 C17 C18 C22 -177.5(10) . . . .
C17 C18 C19 C20 -1.2(15) . . . .
C22 C18 C19 C20 176.2(10) . . . .
C18 C19 C20 C21 0.6(15) . . . .
C18 C19 C20 C23 176.8(9) . . . .
C17 C16 C21 C20 -2.7(14) . . . .
C12 C16 C21 C20 177.0(9) . . . .
C19 C20 C21 C16 1.4(15) . . . .
C23 C20 C21 C16 -174.8(9) . . . .
Cd3 O10 C22 O11 -38.8(18) . . . .
Cd3 O10 C22 C18 141.3(9) . . . .
C19 C18 C22 O10 -170.4(12) . . . .
C17 C18 C22 O10 7.0(18) . . . .
C19 C18 C22 O11 9.7(18) . . . .
C17 C18 C22 O11 -172.9(12) . . . .
Cd2 O13 C23 O12 -14.0(11) . . . .
Cd2 O13 C23 C20 163.9(8) . . . .
Cd2 O12 C23 O13 14.4(11) . . . .
Cd2 O12 C23 C20 -163.5(8) . . . .
C19 C20 C23 O13 176.9(10) . . . .
C21 C20 C23 O13 -6.9(15) . . . .
C19 C20 C23 O12 -5.1(15) . . . .
C21 C20 C23 O12 171.1(10) . . . .
C19 C20 C23 Cd2 -90(3) . . . .
C21 C20 C23 Cd2 86(3) . . . .
O17 Cd2 C23 O13 -53.8(7) 36_655 . . .
O15 Cd2 C23 O13 96.4(7) 17_654 . . .
O12 Cd2 C23 O13 -166.4(10) . . . .
O5 Cd2 C23 O13 176.7(5) 18_554 . . .
C32 Cd2 C23 O13 72.1(7) 17_654 . . .
O14 Cd2 C23 O13 48.1(6) 17_654 . . .
O17 Cd2 C23 O12 112.6(7) 36_655 . . .
O15 Cd2 C23 O12 -97.3(7) 17_654 . . .
O5 Cd2 C23 O12 -16.9(7) 18_554 . . .
O13 Cd2 C23 O12 166.4(10) . . . .
C32 Cd2 C23 O12 -121.5(7) 17_654 . . .
O14 Cd2 C23 O12 -145.5(6) 17_654 . . .
O17 Cd2 C23 C20 -154(3) 36_655 . . .
O15 Cd2 C23 C20 -4(3) 17_654 . . .
O12 Cd2 C23 C20 93(3) . . . .
O5 Cd2 C23 C20 76(3) 18_554 . . .
O13 Cd2 C23 C20 -100(3) . . . .
C32 Cd2 C23 C20 -28(3) 17_654 . . .
O14 Cd2 C23 C20 -52(3) 17_654 . . .
Cd1 O6 C24 O5 7.6(11) 20_665 . . .
Cd1 O6 C24 C6 -169.4(8) 20_665 . . .
Cd2 O5 C24 O6 138.5(8) 18_554 . . .
Cd1 O5 C24 O6 -7.2(10) 20_665 . . .
Cd2 O5 C24 C6 -44.5(12) 18_554 . . .
Cd1 O5 C24 C6 169.7(8) 20_665 . . .
Cd2 O5 C24 Cd1 145.8(7) 18_554 . . 20_665
C5 C6 C24 O6 150.0(10) . . . .
C7 C6 C24 O6 -25.4(15) . . . .
C5 C6 C24 O5 -27.0(14) . . . .
C7 C6 C24 O5 157.6(9) . . . .
C5 C6 C24 Cd1 68(5) . . . 20_665
C7 C6 C24 Cd1 -108(4) . . . 20_665
Cd1 O3 C25 O4 -0.6(11) . . . .
Cd1 O3 C25 C26 -178.5(9) . . . .
Cd1 O4 C25 O3 0.6(12) . . . .
Cd1 O4 C25 C26 178.6(8) . . . .
O3 C25 C26 C27 -6.7(16) . . . .
O4 C25 C26 C27 175.3(10) . . . .
O3 C25 C26 C31 170.8(10) . . . .
O4 C25 C26 C31 -7.1(15) . . . .
C31 C26 C27 C28 0.7(15) . . . .
C25 C26 C27 C28 178.3(9) . . . .
C26 C27 C28 C29 -1.9(16) . . . .
C26 C27 C28 C32 -179.4(10) . . . .
C27 C28 C29 C30 -0.2(16) . . . .
C32 C28 C29 C30 177.5(9) . . . .
C28 C29 C30 C31 3.4(15) . . . .
C28 C29 C30 C33 -179.1(9) . . . .
C29 C30 C31 C26 -4.5(15) . . . .
C33 C30 C31 C26 178.0(9) . . . .
C27 C26 C31 C30 2.5(15) . . . .
C25 C26 C31 C30 -175.2(9) . . . .
Cd2 O14 C32 O15 4.0(13) 17_654 . . .
Cd2 O14 C32 C28 179(100) 17_654 . . .
Cd2 O15 C32 O14 -5.4(18) 17_654 . . .
Cd2 O15 C32 C28 179.7(7) 17_654 . . .
C27 C28 C32 O14 3.9(18) . . . .
C29 C28 C32 O14 -173.6(12) . . . .
C27 C28 C32 O15 179.1(11) . . . .
C29 C28 C32 O15 1.5(16) . . . .
C27 C28 C32 Cd2 180(100) . . . 17_654
C29 C28 C32 Cd2 2(3) . . . 17_654
C29 C30 C33 C34 -135.7(10) . . . .
C31 C30 C33 C34 41.8(15) . . . .
C29 C30 C33 C38 40.2(14) . . . .
C31 C30 C33 C38 -142.2(10) . . . .
C38 C33 C34 C35 -0.4(15) . . . .
C30 C33 C34 C35 175.5(9) . . . .
C33 C34 C35 C36 0.5(15) . . . .
C33 C34 C35 C47 -177.9(9) . . . .
C34 C35 C36 C37 -0.2(15) . . . .
C47 C35 C36 C37 178.1(9) . . . .
C35 C36 C37 C38 -0.1(15) . . . .
C35 C36 C37 C39 -177.9(9) . . . .
C36 C37 C38 C33 0.2(15) . . . .
C39 C37 C38 C33 177.9(9) . . . .
C34 C33 C38 C37 0.1(15) . . . .
C30 C33 C38 C37 -176.0(9) . . . .
C38 C37 C39 C44 -141.1(10) . . . .
C36 C37 C39 C44 36.7(14) . . . .
C38 C37 C39 C40 38.7(15) . . . .
C36 C37 C39 C40 -143.6(10) . . . .
C44 C39 C40 C41 -2.3(15) . . . .
C37 C39 C40 C41 177.9(9) . . . .
C39 C40 C41 C42 2.4(14) . . . .
C39 C40 C41 C45 -178.2(9) . . . .
C40 C41 C42 C43 0.4(14) . . . .
C45 C41 C42 C43 -179.0(9) . . . .
C41 C42 C43 C44 -3.2(14) . . . .
C41 C42 C43 C46 175.0(9) . . . .
C42 C43 C44 C39 3.3(15) . . . .
C46 C43 C44 C39 -174.9(10) . . . .
C40 C39 C44 C43 -0.6(15) . . . .
C37 C39 C44 C43 179.2(9) . . . .
Cd3 O9 C45 O8 7.6(10) 20_565 . . .
Cd3 O9 C45 C41 -168.7(8) 20_565 . . .
Cd3 O8 C45 O9 -8.4(11) 20_565 . . .
Cd3 O8 C45 C41 167.9(7) 20_565 . . .
C40 C41 C45 O9 175.9(10) . . . .
C42 C41 C45 O9 -4.7(14) . . . .
C40 C41 C45 O8 -0.5(14) . . . .
C42 C41 C45 O8 178.9(9) . . . .
C40 C41 C45 Cd3 56(4) . . . 20_565
C42 C41 C45 Cd3 -125(3) . . . 20_565
Cd2 O17 C46 O16 -18.4(16) 30_545 . . .
Cd2 O17 C46 C43 162.4(7) 30_545 . . .
C44 C43 C46 O16 -166.6(11) . . . .
C42 C43 C46 O16 15.2(17) . . . .
C44 C43 C46 O17 12.6(15) . . . .
C42 C43 C46 O17 -165.5(10) . . . .
C34 C35 C47 C48 -42.5(15) . . . .
C36 C35 C47 C48 139.2(10) . . . .
C34 C35 C47 C48 136.8(10) . . . 2_545
C36 C35 C47 C48 -41.5(14) . . . 2_545
C48 C47 C48 C47 0(2) 2_545 . . 3_655
C35 C47 C48 C47 179(100) . . . 3_655
