#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:56:39 +0100 (Sat 23 de Nov de 2019) $
#$Revision: 233910 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/60/7236089.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_7236089
loop_
_publ_author_name
'Seth, Soana'
'Savitha, Govardhan'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Diverse isostructural MOFs by postsynthetic metal node metathesis:
 anionic-to-cationic framework conversion, luminescence and separation of
 dyes
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              22915
_journal_paper_doi               10.1039/C5TA04551G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C88 H60 Cd3 O24'
_chemical_formula_sum            'C88 H60 Cd3 O24'
_chemical_formula_weight         1838.59
_chemical_name_systematic
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl
_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   geom
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                107.120(5)
_cell_angle_beta                 102.556(5)
_cell_angle_gamma                111.229(5)
_cell_formula_units_Z            1
_cell_length_a                   15.462(5)
_cell_length_b                   16.063(5)
_cell_length_c                   18.103(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3731(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    SHELX-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.2596
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28367
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_min         2.291
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.466
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.818
_exptl_crystal_description       prism
_exptl_crystal_F_000             964
_refine_diff_density_max         2.421
_refine_diff_density_min         -2.549
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         17923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.2386
_refine_ls_R_factor_gt           0.1328
_refine_ls_shift/su_max          0.354
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3375
_refine_ls_wR_factor_ref         0.3781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5608
_reflns_number_total             17923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ta04551g2.cif
_cod_data_source_block           cdmof1
_cod_database_code               7236089
_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.
;
_shelxl_version_number           2014/5
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
C1 C 0.0572(7) 0.7523(9) 0.1822(5) 0.057(3) Uani 1 1 d . . .
C2 C 0.0949(9) 0.7031(11) 0.2322(5) 0.084(4) Uani 1 1 d . . .
C3 C 0.0372(10) 0.6085(11) 0.2196(5) 0.094(5) Uani 1 1 d . . .
H3 H -0.0247 0.5729 0.1767 0.113 Uiso 1 1 calc R U .
C4 C 0.0652(9) 0.5653(8) 0.2652(5) 0.086(4) Uani 1 1 d . . .
H4 H 0.0245 0.5004 0.2536 0.103 Uiso 1 1 calc R U .
C5 C 0.1608(8) 0.6212(11) 0.3337(5) 0.079(4) Uani 1 1 d . . .
C6 C 0.2175(9) 0.7162(10) 0.3457(6) 0.082(4) Uani 1 1 d . . .
H6 H 0.2783 0.7553 0.3897 0.098 Uiso 1 1 calc R U .
C7 C 0.1848(7) 0.7520(8) 0.2940(5) 0.064(3) Uani 1 1 d . . .
H7 H 0.2267 0.8147 0.3010 0.077 Uiso 1 1 calc R U .
C8 C 0.1852(8) 0.5691(9) 0.3874(5) 0.0897(11) Uani 1 1 d . . .
C9 C 0.1669(8) 0.4728(8) 0.3491(5) 0.0897(11) Uani 1 1 d . . .
H9 H 0.1415 0.4429 0.2914 0.108 Uiso 1 1 calc R U .
C10 C 0.1849(8) 0.4176(9) 0.3934(5) 0.0897(11) Uani 1 1 d . . .
C11 C 0.2286(8) 0.4683(9) 0.4804(5) 0.0897(11) Uani 1 1 d . . .
C12 C 0.2487(8) 0.5677(9) 0.5202(5) 0.0897(11) Uani 1 1 d . . .
C13 C 0.2278(8) 0.6158(9) 0.4751(5) 0.0897(11) Uani 1 1 d . . .
C14 C 0.1576(8) 0.7314(8) 0.5152(5) 0.0897(11) Uani 1 1 d . . .
H14A H 0.1794 0.7999 0.5455 0.135 Uiso 1 1 calc R U .
H14B H 0.1209 0.6948 0.5410 0.135 Uiso 1 1 calc R U .
H14C H 0.1156 0.7108 0.4591 0.135 Uiso 1 1 calc R U .
C15 C 0.3259(8) 0.3948(8) 0.5217(5) 0.0897(11) Uani 1 1 d . . .
H15A H 0.3564 0.3910 0.5720 0.135 Uiso 1 1 calc R U .
H15B H 0.3746 0.4445 0.5129 0.135 Uiso 1 1 calc R U .
H15C H 0.2998 0.3328 0.4758 0.135 Uiso 1 1 calc R U .
C16 C 0.4853(8) 0.7012(9) 0.5930(5) 0.0915(12) Uani 1 1 d . . .
H16A H 0.5399 0.6984 0.5772 0.137 Uiso 1 1 calc R U .
H16B H 0.5080 0.7641 0.6366 0.137 Uiso 1 1 calc R U .
H16C H 0.4336 0.6913 0.5460 0.137 Uiso 1 1 calc R U .
C17 C 0.1600(8) 0.3209(8) 0.3479(5) 0.065(3) Uani 1 1 d G . .
C18 C 0.1870(9) 0.2931(8) 0.2791(5) 0.089(4) Uani 1 1 d G . .
H18 H 0.2291 0.3386 0.2647 0.107 Uiso 1 1 calc R U .
C19 C 0.1455(7) 0.1899(7) 0.2324(6) 0.057(2) Uiso 1 1 d . . .
H19 H 0.1606 0.1711 0.1851 0.068 Uiso 1 1 calc R U .
C20 C 0.0906(6) 0.1201(7) 0.2467(5) 0.054(2) Uiso 1 1 d . . .
C21 C 0.0642(8) 0.1448(10) 0.3182(5) 0.094(4) Uani 1 1 d . . .
H21 H 0.0231 0.0980 0.3320 0.113 Uiso 1 1 calc R U .
C22 C 0.1070(9) 0.2492(9) 0.3673(4) 0.085(4) Uani 1 1 d . . .
H22 H 0.0968 0.2683 0.4171 0.102 Uiso 1 1 calc R U .
C23 C 0.3810(8) 0.6405(9) 0.6608(5) 0.0915(12) Uani 1 1 d . . .
C24 C 0.2854(8) 0.6152(9) 0.6135(5) 0.0915(12) Uani 1 1 d . . .
C25 C 0.2209(8) 0.6283(9) 0.6523(5) 0.0915(12) Uani 1 1 d . . .
C26 C 0.2529(8) 0.6692(9) 0.7394(5) 0.0915(12) Uani 1 1 d . . .
C27 C 0.3455(7) 0.6935(8) 0.7830(5) 0.0915(12) Uani 1 1 d . . .
H27 H 0.3674 0.7230 0.8405 0.110 Uiso 1 1 calc R U .
C28 C 0.4097(8) 0.6777(9) 0.7480(5) 0.0915(12) Uani 1 1 d . . .
C29 C 0.1849(7) 0.6925(9) 0.7824(4) 0.091(4) Uani 1 1 d . . .
C30 C 0.1354(8) 0.7436(9) 0.7613(5) 0.089(4) Uani 1 1 d . . .
H30 H 0.1337 0.7549 0.7136 0.107 Uiso 1 1 calc R U .
C31 C 0.0893(8) 0.7773(9) 0.8099(4) 0.098(5) Uani 1 1 d . . .
H31 H 0.0568 0.8121 0.7954 0.118 Uiso 1 1 calc R U .
C32 C 0.0903(8) 0.7602(9) 0.8817(4) 0.097(4) Uani 1 1 d . . .
C33 C 0.1292(8) 0.7002(8) 0.8979(5) 0.086(4) Uani 1 1 d . . .
H33 H 0.1216 0.6808 0.9406 0.104 Uiso 1 1 calc R U .
C34 C 0.1793(7) 0.6689(9) 0.8511(5) 0.088(4) Uani 1 1 d . . .
H34 H 0.2096 0.6321 0.8646 0.106 Uiso 1 1 calc R U .
C35 C 0.0477(8) 0.8106(8) 0.9386(5) 0.074(4) Uani 1 1 d . . .
C36 C 0.5409(10) 0.6393(11) 0.8120(9) 0.132(2) Uani 1 1 d G . .
H36 H 0.4956 0.5738 0.7801 0.158 Uiso 1 1 calc R U .
C37 C 0.5174(11) 0.7073(12) 0.8013(9) 0.132(2) Uani 1 1 d . . .
C38 C 0.5887(10) 0.7969(12) 0.8301(9) 0.132(2) Uani 1 1 d . . .
H38 H 0.5774 0.8417 0.8117 0.158 Uiso 1 1 calc R U .
C39 C 0.6804(10) 0.8255(11) 0.8874(8) 0.132(2) Uani 1 1 d . . .
H39 H 0.7317 0.8883 0.9059 0.158 Uiso 1 1 calc R U .
C40 C 0.6952(10) 0.7600(12) 0.9169(9) 0.132(2) Uani 1 1 d . . .
C41 C 0.6317(10) 0.6628(12) 0.8697(9) 0.132(2) Uani 1 1 d . . .
H41 H 0.6483 0.6144 0.8758 0.158 Uiso 1 1 calc R U .
C42 C 0.0607(8) 0.5045(9) 0.5950(5) 0.0915(12) Uani 1 1 d . . .
H42A H -0.0054 0.4817 0.5573 0.137 Uiso 1 1 calc R U .
H42B H 0.0587 0.5077 0.6484 0.137 Uiso 1 1 calc R U .
H42C H 0.0865 0.4602 0.5741 0.137 Uiso 1 1 calc R U .
C43 C 0.0430(7) 0.0121(7) 0.1915(6) 0.047(2) Uiso 1 1 d . . .
C44 C 0.8060(8) 0.8009(8) 0.9824(6) 0.057(2) Uiso 1 1 d . . .
O1 O 0.0704(4) -0.0078(5) 0.1263(3) 0.0667(19) Uani 1 1 d . . .
O2 O 0.8671(5) 0.8748(6) 0.9968(4) 0.0632(17) Uiso 1 1 d . . .
O3 O 0.8081(6) 0.7398(7) 1.0097(4) 0.113(3) Uani 1 1 d . . .
O4 O 0.1152(6) 0.8284(7) 0.1862(4) 0.085(3) Uani 1 1 d . . .
O5 O -0.0103(5) -0.0530(6) 0.2052(3) 0.081(2) Uani 1 1 d . . .
O6 O 0.2486(5) 0.7134(6) 0.5150(3) 0.0897(11) Uani 1 1 d . . .
O7 O 0.0227(5) 0.7657(6) 0.9864(4) 0.094(3) Uani 1 1 d . . .
O8 O 0.2451(5) 0.4194(6) 0.5284(3) 0.0897(11) Uani 1 1 d . . .
O9 O 0.4460(5) 0.6236(6) 0.6226(3) 0.0915(12) Uani 1 1 d . . .
O10 O -0.0355(5) 0.7031(6) 0.1356(4) 0.100(3) Uani 1 1 d . . .
O11 O 0.0420(6) 0.8816(6) 0.9379(3) 0.097(3) Uani 1 1 d . . .
O12 O 0.1234(5) 0.5996(7) 0.6028(3) 0.0915(12) Uani 1 1 d . . .
Cd1 Cd -0.02357(6) 0.82320(6) 0.08777(3) 0.0791(4) Uani 1 1 d . . .
Cd2 Cd 0.0000 1.0000 1.0000 0.2490(18) Uani 1 2 d S . P
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'
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'
H H 0.0000 0.0000 '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 C1 O10 126.5(10) . .
O4 C1 C2 118.7(9) . .
O10 C1 C2 114.7(11) . .
O4 C1 Cd1 66.2(6) . .
O10 C1 Cd1 60.3(5) . .
C2 C1 Cd1 174.9(9) . .
C7 C2 C3 116.7(9) . .
C7 C2 C1 121.5(12) . .
C3 C2 C1 121.7(9) . .
C4 C3 C2 123.4(11) . .
C4 C3 H3 118.3 . .
C2 C3 H3 118.3 . .
C3 C4 C5 118.7(12) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C6 C5 C4 117.1(9) . .
C6 C5 C8 126.9(9) . .
C4 C5 C8 115.9(12) . .
C7 C6 C5 119.8(11) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C2 124.2(12) . .
C6 C7 H7 117.9 . .
C2 C7 H7 117.9 . .
C9 C8 C13 118.3(9) . .
C9 C8 C5 119.0(8) . .
C13 C8 C5 122.7(10) . .
C8 C9 C10 123.3(8) . .
C8 C9 H9 118.4 . .
C10 C9 H9 118.4 . .
C17 C10 C11 126.4(9) . .
C17 C10 C9 117.7(8) . .
C11 C10 C9 115.9(10) . .
O8 C11 C10 119.8(10) . .
O8 C11 C12 119.0(7) . .
C10 C11 C12 121.0(9) . .
C13 C12 C11 120.5(8) . .
C13 C12 C24 120.5(9) . .
C11 C12 C24 118.9(9) . .
C12 C13 O6 119.7(8) . .
C12 C13 C8 121.0(10) . .
O6 C13 C8 119.3(9) . .
O6 C14 H14A 109.5 . .
O6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O8 C15 H15A 109.5 . .
O8 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O8 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O9 C16 H16A 109.5 . .
O9 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O9 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C22 C17 C10 121.0(9) . .
C22 C17 C18 117.1(9) . .
C10 C17 C18 121.9(11) . .
C17 C18 C19 115.2(11) . .
C17 C18 H18 122.4 . .
C19 C18 H18 122.3 . .
C20 C19 C18 128.9(9) . .
C20 C19 H19 115.5 . .
C18 C19 H19 115.5 . .
C19 C20 C21 117.9(10) . .
C19 C20 C43 126.3(9) . .
C21 C20 C43 115.7(9) . .
C20 C21 C22 114.2(11) . .
C20 C21 H21 122.9 . .
C22 C21 H21 122.9 . .
C17 C22 C21 126.2(8) . .
C17 C22 H22 116.9 . .
C21 C22 H22 116.9 . .
C24 C23 O9 120.2(7) . .
C24 C23 C28 118.8(8) . .
O9 C23 C28 120.8(8) . .
C23 C24 C25 119.3(7) . .
C23 C24 C12 120.8(8) . .
C25 C24 C12 119.7(8) . .
C24 C25 O12 118.2(7) . .
C24 C25 C26 120.5(8) . .
O12 C25 C26 121.3(8) . .
C27 C26 C25 118.6(8) . .
C27 C26 C29 120.7(7) . .
C25 C26 C29 120.5(8) . .
C26 C27 C28 123.1(8) . .
C26 C27 H27 118.4 . .
C28 C27 H27 118.4 . .
C27 C28 C23 119.5(8) . .
C27 C28 C37 121.4(9) . .
C23 C28 C37 118.9(9) . .
C30 C29 C34 118.8(7) . .
C30 C29 C26 122.3(9) . .
C34 C29 C26 118.6(7) . .
C31 C30 C29 120.3(8) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C30 C31 C32 120.7(8) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C33 C32 C31 119.3(8) . .
C33 C32 C35 123.1(9) . .
C31 C32 C35 117.6(8) . .
C32 C33 C34 120.1(10) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C33 C34 C29 120.1(8) . .
C33 C34 H34 119.9 . .
C29 C34 H34 119.9 . .
O11 C35 O7 127.4(8) . .
O11 C35 C32 121.4(11) . .
O7 C35 C32 111.3(9) . .
C37 C36 C41 122.0(15) . .
C37 C36 H36 119.0 . .
C41 C36 H36 119.0 . .
C38 C37 C36 118.5(12) . .
C38 C37 C28 121.6(11) . .
C36 C37 C28 119.5(15) . .
C37 C38 C39 120.7(13) . .
C37 C38 H38 119.7 . .
C39 C38 H38 119.7 . .
C40 C39 C38 119.3(15) . .
C40 C39 H39 120.4 . .
C38 C39 H39 120.4 . .
C41 C40 C39 117.0(12) . .
C41 C40 C44 124.0(10) . .
C39 C40 C44 114.9(13) . .
C40 C41 C36 117.2(12) . .
C40 C41 H41 121.4 . .
C36 C41 H41 121.4 . .
O12 C42 H42A 109.5 . .
O12 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O12 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O5 C43 O1 120.6(9) . .
O5 C43 C20 125.5(8) . .
O1 C43 C20 113.7(8) . .
O5 C43 Cd1 60.2(5) . 1_545
O1 C43 Cd1 60.5(5) . 1_545
C20 C43 Cd1 173.5(7) . 1_545
O2 C44 O3 129.8(10) . .
O2 C44 C40 121.1(10) . .
O3 C44 C40 109.1(11) . .
O2 C44 Cd1 72.6(6) . 1_656
O3 C44 Cd1 57.3(6) . 1_656
C40 C44 Cd1 165.9(9) . 1_656
C43 O1 Cd1 90.1(6) . 1_545
C43 O1 Cd2 125.1(5) . 1_544
Cd1 O1 Cd2 98.8(2) 1_545 1_544
C44 O2 Cd2 164.9(6) . 1_655
C44 O2 Cd1 83.2(6) . 1_656
Cd2 O2 Cd1 94.1(2) 1_655 1_656
C44 O3 Cd1 96.1(7) . 1_656
C1 O4 Cd1 87.0(6) . .
C43 O5 Cd1 93.5(5) . 1_545
C13 O6 C14 115.6(8) . .
C35 O7 Cd1 123.4(6) . 1_556
C11 O8 C15 112.2(8) . .
C23 O9 C16 108.8(7) . .
C1 O10 Cd1 90.7(7) . .
C35 O11 Cd2 144.1(7) . .
C25 O12 C42 108.7(8) . .
O7 Cd1 O10 95.9(3) 1_554 .
O7 Cd1 O3 95.5(3) 1_554 1_454
O10 Cd1 O3 91.0(3) . 1_454
O7 Cd1 O5 154.2(3) 1_554 1_565
O10 Cd1 O5 100.8(3) . 1_565
O3 Cd1 O5 103.8(3) 1_454 1_565
O7 Cd1 O1 99.4(3) 1_554 1_565
O10 Cd1 O1 141.5(2) . 1_565
O3 Cd1 O1 122.2(3) 1_454 1_565
O5 Cd1 O1 55.8(2) 1_565 1_565
O7 Cd1 O4 90.1(2) 1_554 .
O10 Cd1 O4 55.8(3) . .
O3 Cd1 O4 146.7(3) 1_454 .
O5 Cd1 O4 83.2(2) 1_565 .
O1 Cd1 O4 88.9(3) 1_565 .
O7 Cd1 O2 91.5(2) 1_554 1_454
O10 Cd1 O2 141.7(2) . 1_454
O3 Cd1 O2 50.8(3) 1_454 1_454
O5 Cd1 O2 87.6(2) 1_565 1_454
O1 Cd1 O2 73.1(2) 1_565 1_454
O4 Cd1 O2 162.0(3) . 1_454
O7 Cd1 C1 93.9(3) 1_554 .
O10 Cd1 C1 29.0(3) . .
O3 Cd1 C1 120.0(3) 1_454 .
O5 Cd1 C1 91.2(3) 1_565 .
O1 Cd1 C1 114.3(3) 1_565 .
O4 Cd1 C1 26.8(2) . .
O2 Cd1 C1 169.8(3) 1_454 .
O7 Cd1 C43 128.5(3) 1_554 1_565
O10 Cd1 C43 122.2(3) . 1_565
O3 Cd1 C43 115.2(3) 1_454 1_565
O5 Cd1 C43 26.3(2) 1_565 1_565
O1 Cd1 C43 29.4(2) 1_565 1_565
O4 Cd1 C43 85.6(3) . 1_565
O2 Cd1 C43 79.4(2) 1_454 1_565
C1 Cd1 C43 103.7(3) . 1_565
O7 Cd1 C44 92.9(2) 1_554 1_454
O10 Cd1 C44 117.6(3) . 1_454
O3 Cd1 C44 26.6(3) 1_454 1_454
O5 Cd1 C44 96.6(2) 1_565 1_454
O1 Cd1 C44 96.7(3) 1_565 1_454
O4 Cd1 C44 173.1(3) . 1_454
O2 Cd1 C44 24.2(2) 1_454 1_454
C1 Cd1 C44 146.5(4) . 1_454
C43 Cd1 C44 97.4(3) 1_565 1_454
O2 Cd2 O2 180.0 2_677 1_455
O2 Cd2 O11 85.4(3) 2_677 2_577
O2 Cd2 O11 94.6(3) 1_455 2_577
O2 Cd2 O11 94.6(3) 2_677 .
O2 Cd2 O11 85.4(3) 1_455 .
O11 Cd2 O11 180.0 2_577 .
O2 Cd2 O1 79.6(2) 2_677 2_566
O2 Cd2 O1 100.4(2) 1_455 2_566
O11 Cd2 O1 86.47(18) 2_577 2_566
O11 Cd2 O1 93.54(18) . 2_566
O2 Cd2 O1 100.4(2) 2_677 1_566
O2 Cd2 O1 79.6(2) 1_455 1_566
O11 Cd2 O1 93.53(18) 2_577 1_566
O11 Cd2 O1 86.46(18) . 1_566
O1 Cd2 O1 180.0 2_566 1_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O4 1.196(11) .
C1 O10 1.285(11) .
C1 C2 1.519(13) .
C1 Cd1 2.651(9) .
C2 C7 1.347(13) .
C2 C3 1.373(16) .
C3 C4 1.323(13) .
C3 H3 0.9300 .
C4 C5 1.455(14) .
C4 H4 0.9300 .
C5 C6 1.377(15) .
C5 C8 1.529(14) .
C6 C7 1.337(12) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.385(14) .
C8 C13 1.415(11) .
C9 C10 1.417(13) .
C9 H9 0.9300 .
C10 C17 1.385(14) .
C10 C11 1.409(11) .
C11 O8 1.373(11) .
C11 C12 1.426(15) .
C12 C13 1.344(13) .
C12 C24 1.506(11) .
C13 O6 1.396(12) .
C14 O6 1.536(10) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 O8 1.458(9) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 O9 1.482(13) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C22 1.342(14) .
C17 C18 1.400(12) .
C18 C19 1.429(14) .
C18 H18 0.9300 .
C19 C20 1.273(10) .
C19 H19 0.9300 .
C20 C21 1.429(12) .
C20 C43 1.512(13) .
C21 C22 1.450(16) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.375(12) .
C23 O9 1.397(10) .
C23 C28 1.412(11) .
C24 C25 1.380(12) .
C25 O12 1.398(10) .
C25 C26 1.406(11) .
C26 C27 1.322(12) .
C26 C29 1.523(12) .
C27 C28 1.346(12) .
C27 H27 0.9300 .
C28 C37 1.547(15) .
C29 C30 1.385(11) .
C29 C34 1.414(13) .
C30 C31 1.359(10) .
C30 H30 0.9300 .
C31 C32 1.403(13) .
C31 H31 0.9300 .
C32 C33 1.374(12) .
C32 C35 1.529(11) .
C33 C34 1.375(11) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 O11 1.181(11) .
C35 O7 1.314(12) .
C36 C37 1.319(16) .
C36 C41 1.398(15) .
C36 H36 0.9300 .
C37 C38 1.311(18) .
C38 C39 1.380(15) .
C38 H38 0.9300 .
C39 C40 1.378(17) .
C39 H39 0.9300 .
C40 C41 1.368(19) .
C40 C44 1.617(15) .
C41 H41 0.9300 .
C42 O12 1.425(13) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 O5 1.204(10) .
C43 O1 1.330(10) .
C43 Cd1 2.708(10) 1_545
C44 O2 1.126(10) .
C44 O3 1.229(11) .
C44 Cd1 2.727(9) 1_656
O1 Cd1 2.356(7) 1_545
O1 Cd2 2.369(5) 1_544
O2 Cd2 2.271(8) 1_655
O2 Cd1 2.621(6) 1_656
O3 Cd1 2.308(8) 1_656
O4 Cd1 2.430(7) .
O5 Cd1 2.354(6) 1_545
O7 Cd1 2.187(6) 1_556
O10 Cd1 2.303(8) .
O11 Cd2 2.292(5) .
Cd1 O7 2.187(6) 1_554
Cd1 O3 2.308(8) 1_454
Cd1 O5 2.354(6) 1_565
Cd1 O1 2.356(7) 1_565
Cd1 O2 2.621(6) 1_454
Cd1 C43 2.708(10) 1_565
Cd1 C44 2.727(10) 1_454
Cd2 O2 2.271(8) 2_677
Cd2 O2 2.271(8) 1_455
Cd2 O11 2.292(5) 2_577
Cd2 O1 2.369(5) 2_566
Cd2 O1 2.369(5) 1_566
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_4
O4 C1 C2 C7 15.3(14) . .
O10 C1 C2 C7 -168.4(8) . .
O4 C1 C2 C3 -168.2(10) . .
O10 C1 C2 C3 8.1(13) . .
C7 C2 C3 C4 0.9(15) . .
C1 C2 C3 C4 -175.7(8) . .
C2 C3 C4 C5 1.6(15) . .
C3 C4 C5 C6 -1.2(13) . .
C3 C4 C5 C8 176.0(8) . .
C4 C5 C6 C7 -1.8(14) . .
C8 C5 C6 C7 -178.6(8) . .
C5 C6 C7 C2 4.7(15) . .
C3 C2 C7 C6 -4.2(14) . .
C1 C2 C7 C6 172.4(8) . .
C6 C5 C8 C9 -138.5(11) . .
C4 C5 C8 C9 44.6(13) . .
C6 C5 C8 C13 40.2(16) . .
C4 C5 C8 C13 -136.7(11) . .
C13 C8 C9 C10 2.7(18) . .
C5 C8 C9 C10 -178.6(10) . .
C8 C9 C10 C17 177.6(11) . .
C8 C9 C10 C11 -3.5(17) . .
C17 C10 C11 O8 -3.8(18) . .
C9 C10 C11 O8 177.4(9) . .
C17 C10 C11 C12 -178.5(11) . .
C9 C10 C11 C12 2.7(16) . .
O8 C11 C12 C13 -176.0(10) . .
C10 C11 C12 C13 -1.2(18) . .
O8 C11 C12 C24 -1.1(16) . .
C10 C11 C12 C24 173.6(10) . .
C11 C12 C13 O6 -179.5(10) . .
C24 C12 C13 O6 5.7(17) . .
C11 C12 C13 C8 0.3(18) . .
C24 C12 C13 C8 -174.5(11) . .
C9 C8 C13 C12 -1.0(18) . .
C5 C8 C13 C12 -179.7(10) . .
C9 C8 C13 O6 178.8(10) . .
C5 C8 C13 O6 0.2(17) . .
C11 C10 C17 C22 49.7(16) . .
C9 C10 C17 C22 -131.6(10) . .
C11 C10 C17 C18 -131.5(12) . .
C9 C10 C17 C18 47.2(14) . .
C22 C17 C18 C19 6.4(12) . .
C10 C17 C18 C19 -172.5(8) . .
C17 C18 C19 C20 -3.0(14) . .
C18 C19 C20 C21 0.5(14) . .
C18 C19 C20 C43 175.5(9) . .
C19 C20 C21 C22 -1.5(11) . .
C43 C20 C21 C22 -177.0(7) . .
C10 C17 C22 C21 170.5(8) . .
C18 C17 C22 C21 -8.3(13) . .
C20 C21 C22 C17 5.8(13) . .
O9 C23 C24 C25 177.0(11) . .
C28 C23 C24 C25 1(2) . .
O9 C23 C24 C12 0.8(19) . .
C28 C23 C24 C12 -175.1(12) . .
C13 C12 C24 C23 -112.4(13) . .
C11 C12 C24 C23 72.7(17) . .
C13 C12 C24 C25 71.4(17) . .
C11 C12 C24 C25 -103.5(13) . .
C23 C24 C25 O12 -178.4(11) . .
C12 C24 C25 O12 -2.1(18) . .
C23 C24 C25 C26 1(2) . .
C12 C24 C25 C26 177.7(11) . .
C24 C25 C26 C27 -1(2) . .
O12 C25 C26 C27 179.0(11) . .
C24 C25 C26 C29 174.2(12) . .
O12 C25 C26 C29 -6.0(19) . .
C25 C26 C27 C28 -3(2) . .
C29 C26 C27 C28 -177.6(12) . .
C26 C27 C28 C23 5(2) . .
C26 C27 C28 C37 -179.9(13) . .
C24 C23 C28 C27 -4(2) . .
O9 C23 C28 C27 179.8(11) . .
C24 C23 C28 C37 -179.4(12) . .
O9 C23 C28 C37 4.8(19) . .
C27 C26 C29 C30 126.4(13) . .
C25 C26 C29 C30 -48.5(18) . .
C27 C26 C29 C34 -47.8(18) . .
C25 C26 C29 C34 137.3(12) . .
C34 C29 C30 C31 5.4(18) . .
C26 C29 C30 C31 -168.8(11) . .
C29 C30 C31 C32 -0.6(19) . .
C30 C31 C32 C33 -6.8(19) . .
C30 C31 C32 C35 172.9(11) . .
C31 C32 C33 C34 9.3(18) . .
C35 C32 C33 C34 -170.4(11) . .
C32 C33 C34 C29 -4.5(17) . .
C30 C29 C34 C33 -2.9(17) . .
C26 C29 C34 C33 171.5(11) . .
C33 C32 C35 O11 157.5(11) . .
C31 C32 C35 O11 -22.2(16) . .
C33 C32 C35 O7 -21.1(15) . .
C31 C32 C35 O7 159.1(10) . .
C41 C36 C37 C38 17(3) . .
C41 C36 C37 C28 -169.5(12) . .
C27 C28 C37 C38 -83(2) . .
C23 C28 C37 C38 91.8(19) . .
C27 C28 C37 C36 103.3(17) . .
C23 C28 C37 C36 -81.7(19) . .
C36 C37 C38 C39 -16(3) . .
C28 C37 C38 C39 170.4(12) . .
C37 C38 C39 C40 -3(3) . .
C38 C39 C40 C41 21(2) . .
C38 C39 C40 C44 178.9(12) . .
C39 C40 C41 C36 -20(2) . .
C44 C40 C41 C36 -175.9(12) . .
C37 C36 C41 C40 2(3) . .
C19 C20 C43 O5 -178.6(9) . .
C21 C20 C43 O5 -3.6(13) . .
C19 C20 C43 O1 5.7(12) . .
C21 C20 C43 O1 -179.2(7) . .
C41 C40 C44 O2 150.7(15) . .
C39 C40 C44 O2 -5.8(18) . .
C41 C40 C44 O3 -29.3(19) . .
C39 C40 C44 O3 174.3(11) . .
C41 C40 C44 Cd1 -15(4) . 1_656
C39 C40 C44 Cd1 -171(2) . 1_656
O5 C43 O1 Cd1 0.7(8) . 1_545
C20 C43 O1 Cd1 176.6(6) . 1_545
O5 C43 O1 Cd2 101.6(9) . 1_544
C20 C43 O1 Cd2 -82.5(8) . 1_544
Cd1 C43 O1 Cd2 100.9(5) 1_545 1_544
O3 C44 O2 Cd2 84(3) . 1_655
C40 C44 O2 Cd2 -96(3) . 1_655
Cd1 C44 O2 Cd2 81(3) 1_656 1_655
O3 C44 O2 Cd1 3.7(10) . 1_656
C40 C44 O2 Cd1 -176.3(10) . 1_656
O2 C44 O3 Cd1 -4.2(12) . 1_656
C40 C44 O3 Cd1 175.8(7) . 1_656
O10 C1 O4 Cd1 2.9(10) . .
C2 C1 O4 Cd1 178.7(7) . .
O1 C43 O5 Cd1 -0.7(8) . 1_545
C20 C43 O5 Cd1 -176.1(8) . 1_545
C12 C13 O6 C14 -107.3(11) . .
C8 C13 O6 C14 72.9(13) . .
O11 C35 O7 Cd1 -6.5(14) . 1_556
C32 C35 O7 Cd1 172.0(6) . 1_556
C10 C11 O8 C15 71.5(12) . .
C12 C11 O8 C15 -113.6(10) . .
C24 C23 O9 C16 78.6(14) . .
C28 C23 O9 C16 -105.7(12) . .
O4 C1 O10 Cd1 -3.1(11) . .
C2 C1 O10 Cd1 -179.0(6) . .
O7 C35 O11 Cd2 2.6(19) . .
C32 C35 O11 Cd2 -175.7(7) . .
C24 C25 O12 C42 97.4(12) . .
C26 C25 O12 C42 -82.4(13) . .
