#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208299.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_7208299
loop_
_publ_author_name
'Ma, Chunhua'
'Wu, Yong'
'Zhang, Jun'
'Xu, Yan'
'Tu, Beibei'
'Zhou, Yaoming'
'Fang, Min'
'Liu, Hong-Ke'
_publ_section_title
;
 A 6-fold interpenetrated ThSi2 topological metal--organic framework from
 a nanosized tripodal aromatic acid
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5166
_journal_paper_doi               10.1039/c2ce25422k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C38 H43 Cd N2 O10.5'
_chemical_formula_weight         808.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.7890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.681(2)
_cell_length_b                   9.6928(7)
_cell_length_c                   35.389(3)
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.894
_cell_measurement_theta_min      2.271
_cell_volume                     8113.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            20001
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9268
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7161
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0798P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2026
_reflns_number_gt                4577
_reflns_number_total             7161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25422k.txt
_cod_data_source_block           110701g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8113.5(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C38 H43 Cd N2 O10.50'
_cod_database_code               7208299
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.190554(14) 1.95179(4) 0.324924(9) 0.04845(11) Uani 1 1 d .
O1 O 0.14278(17) 1.8219(4) 0.36826(11) 0.0782(13) Uani 1 1 d .
O2 O 0.19834(15) 1.7014(4) 0.33325(9) 0.0626(11) Uani 1 1 d .
O3 O 0.12449(15) 1.2456(4) 0.45212(10) 0.0670(11) Uani 1 1 d .
O4 O 0.1362(2) 1.1048(5) 0.76623(11) 0.0948(15) Uani 1 1 d .
O5 O 0.20438(14) 0.9540(4) 0.76451(9) 0.0652(11) Uani 1 1 d .
O6 O 0.11810(18) 0.9630(4) 0.59112(10) 0.0791(13) Uani 1 1 d .
O7 O -0.25538(15) 0.5610(4) 0.36988(12) 0.0857(14) Uani 1 1 d .
O8 O -0.20394(15) 0.4536(4) 0.32943(11) 0.0709(12) Uani 1 1 d .
O9 O -0.01079(12) 0.6934(3) 0.44336(9) 0.0557(10) Uani 1 1 d .
C1 C 0.1206(2) 1.0104(5) 0.46961(14) 0.0489(14) Uani 1 1 d .
C2 C 0.1457(2) 0.9802(5) 0.50576(14) 0.0547(15) Uani 1 1 d .
C3 C 0.1208(2) 0.8831(5) 0.52895(13) 0.0509(14) Uani 1 1 d .
C4 C 0.0697(2) 0.8183(5) 0.51646(13) 0.0504(14) Uani 1 1 d .
C5 C 0.04285(19) 0.8559(5) 0.48227(12) 0.0434(13) Uani 1 1 d .
C6 C 0.0682(2) 0.9499(5) 0.45837(12) 0.0452(13) Uani 1 1 d .
C7 C 0.1486(2) 1.1109(5) 0.44372(15) 0.0588(15) Uani 1 1 d .
H7A H 0.1892 1.1114 0.4487 0.071 Uiso 1 1 calc R
H7B H 0.1406 1.0866 0.4174 0.071 Uiso 1 1 calc R
C8 C 0.2005(3) 1.0570(7) 0.51885(19) 0.100(2) Uani 1 1 d .
H8A H 0.2324 0.9967 0.5166 0.150 Uiso 1 1 calc R
H8B H 0.1982 1.0846 0.5448 0.150 Uiso 1 1 calc R
H8C H 0.2051 1.1371 0.5034 0.150 Uiso 1 1 calc R
C9 C 0.1440(2) 0.8580(6) 0.56865(14) 0.0635(17) Uani 1 1 d .
H9A H 0.1340 0.7665 0.5772 0.076 Uiso 1 1 calc R
H9B H 0.1849 0.8670 0.5701 0.076 Uiso 1 1 calc R
C10 C 0.0440(3) 0.7037(6) 0.54111(17) 0.084(2) Uani 1 1 d .
H10A H 0.0165 0.6522 0.5261 0.126 Uiso 1 1 calc R
H10B H 0.0261 0.7452 0.5621 0.126 Uiso 1 1 calc R
H10C H 0.0734 0.6428 0.5504 0.126 Uiso 1 1 calc R
C11 C -0.01575(19) 0.7997(5) 0.47144(14) 0.0526(14) Uani 1 1 d .
H11A H -0.0328 0.7621 0.4936 0.063 Uiso 1 1 calc R
H11B H -0.0398 0.8734 0.4614 0.063 Uiso 1 1 calc R
C12 C 0.0408(2) 0.9883(6) 0.41995(14) 0.0655(17) Uani 1 1 d .
H12A H 0.0016 0.9627 0.4191 0.098 Uiso 1 1 calc R
H12B H 0.0596 0.9404 0.4004 0.098 Uiso 1 1 calc R
H12C H 0.0440 1.0860 0.4161 0.098 Uiso 1 1 calc R
C13 C 0.1667(2) 1.7104(5) 0.36151(14) 0.0510(14) Uani 1 1 d .
C14 C 0.1585(2) 1.5874(5) 0.38583(14) 0.0518(14) Uani 1 1 d .
C15 C 0.1184(2) 1.5906(6) 0.41293(17) 0.0722(18) Uani 1 1 d .
H15 H 0.0979 1.6708 0.4167 0.087 Uiso 1 1 calc R
C16 C 0.1090(3) 1.4748(6) 0.43428(17) 0.0796(19) Uani 1 1 d .
H16 H 0.0817 1.4775 0.4523 0.095 Uiso 1 1 calc R
C17 C 0.1392(2) 1.3555(5) 0.42953(14) 0.0575(15) Uani 1 1 d .
C18 C 0.1797(2) 1.3532(5) 0.40331(14) 0.0564(15) Uani 1 1 d .
H18 H 0.2008 1.2737 0.3999 0.068 Uiso 1 1 calc R
C19 C 0.1893(2) 1.4690(5) 0.38203(14) 0.0497(14) Uani 1 1 d .
H19 H 0.2174 1.4668 0.3646 0.060 Uiso 1 1 calc R
C20 C 0.1654(2) 1.0223(6) 0.74886(14) 0.0586(16) Uani 1 1 d .
C21 C 0.1525(2) 1.0012(6) 0.70663(15) 0.0625(16) Uani 1 1 d .
C22 C 0.1748(2) 0.8917(5) 0.68748(14) 0.0542(15) Uani 1 1 d .
H22 H 0.1974 0.8281 0.7008 0.065 Uiso 1 1 calc R
C23 C 0.1643(2) 0.8739(6) 0.64913(14) 0.0558(15) Uani 1 1 d .
H23 H 0.1789 0.7976 0.6370 0.067 Uiso 1 1 calc R
C24 C 0.1322(2) 0.9698(6) 0.62889(14) 0.0653(17) Uani 1 1 d .
C25 C 0.1096(3) 1.0802(6) 0.64746(16) 0.089(2) Uani 1 1 d .
H25 H 0.0873 1.1443 0.6340 0.106 Uiso 1 1 calc R
C26 C 0.1198(3) 1.0958(6) 0.68592(16) 0.084(2) Uani 1 1 d .
H26 H 0.1045 1.1710 0.6982 0.101 Uiso 1 1 calc R
C27 C -0.2080(2) 0.5224(5) 0.35831(16) 0.0571(16) Uani 1 1 d .
C28 C -0.1555(2) 0.5640(5) 0.38255(14) 0.0506(14) Uani 1 1 d .
C29 C -0.1016(2) 0.5378(5) 0.37016(15) 0.0553(15) Uani 1 1 d .
H29 H -0.0970 0.4908 0.3476 0.066 Uiso 1 1 calc R
C30 C -0.0554(2) 0.5824(5) 0.39168(15) 0.0544(15) Uani 1 1 d .
H30 H -0.0195 0.5657 0.3831 0.065 Uiso 1 1 calc R
C31 C -0.06014(19) 0.6504(5) 0.42515(14) 0.0467(13) Uani 1 1 d .
C32 C -0.1128(2) 0.6727(6) 0.43820(15) 0.0655(17) Uani 1 1 d .
H32 H -0.1172 0.7163 0.4613 0.079 Uiso 1 1 calc R
C33 C -0.1594(2) 0.6286(7) 0.41620(17) 0.0743(19) Uani 1 1 d .
H33 H -0.1952 0.6444 0.4250 0.089 Uiso 1 1 calc R
O10 O 0.12003(16) 2.1234(5) 0.33123(12) 0.0834(13) Uani 1 1 d U
N1A N 0.3044(2) 0.9835(5) 0.72741(15) 0.0863(17) Uani 1 1 d DU
H1AD H 0.2742 0.9542 0.7397 0.104 Uiso 1 1 calc R
H1AE H 0.3051 0.9363 0.7055 0.104 Uiso 1 1 calc R
N1 N 0.0352(2) 2.2140(6) 0.32402(19) 0.1089(18) Uani 1 1 d DU
C2A C 0.2975(3) 1.1335(7) 0.7187(2) 0.126(3) Uani 1 1 d DU
H2AA H 0.2629 1.1478 0.7040 0.189 Uiso 1 1 calc R
H2AB H 0.3288 1.1647 0.7047 0.189 Uiso 1 1 calc R
H2AC H 0.2965 1.1846 0.7419 0.189 Uiso 1 1 calc R
C36 C 0.0744(3) 2.1131(8) 0.3211(2) 0.103(2) Uani 1 1 d DU
C1A C 0.3561(3) 0.9525(9) 0.7506(2) 0.134(3) Uani 1 1 d DU
H1AA H 0.3578 0.8553 0.7557 0.201 Uiso 1 1 calc R
H1AB H 0.3555 1.0023 0.7740 0.201 Uiso 1 1 calc R
H1AC H 0.3885 0.9796 0.7371 0.201 Uiso 1 1 calc R
C35 C 0.0465(4) 2.3350(9) 0.3427(3) 0.161(4) Uani 1 1 d DU
H35A H 0.0837 2.3309 0.3547 0.241 Uiso 1 1 calc R
H35B H 0.0192 2.3490 0.3615 0.241 Uiso 1 1 calc R
H35C H 0.0446 2.4101 0.3250 0.241 Uiso 1 1 calc R
C34 C -0.0230(4) 2.2026(12) 0.3080(4) 0.222(5) Uani 1 1 d DU
H34A H -0.0272 2.1176 0.2942 0.333 Uiso 1 1 calc R
H34B H -0.0310 2.2788 0.2912 0.333 Uiso 1 1 calc R
H34C H -0.0488 2.2039 0.3281 0.333 Uiso 1 1 calc R
O1W O 0.5000 1.970(2) 0.7500 0.165(8) Uani 0.50 2 d SP
O2W O 0.5000 1.634(2) 0.7500 0.191(6) Uani 0.50 2 d SPU
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
O7 Cd1 O1 93.83(15) 3_565 .
O7 Cd1 O5 110.98(14) 3_565 6_585
O1 Cd1 O5 154.32(13) . 6_585
O7 Cd1 O10 89.01(14) 3_565 .
O1 Cd1 O10 87.14(14) . .
O5 Cd1 O10 86.76(14) 6_585 .
O7 Cd1 O2 110.06(14) 3_565 .
O1 Cd1 O2 54.51(12) . .
O5 Cd1 O2 118.59(12) 6_585 .
O10 Cd1 O2 136.99(13) . .
O7 Cd1 O4 163.46(15) 3_565 6_585
O1 Cd1 O4 100.71(14) . 6_585
O5 Cd1 O4 53.83(13) 6_585 6_585
O10 Cd1 O4 83.91(15) . 6_585
O2 Cd1 O4 85.03(13) . 6_585
O7 Cd1 O8 54.53(13) 3_565 3_565
O1 Cd1 O8 118.70(13) . 3_565
O5 Cd1 O8 82.69(12) 6_585 3_565
O10 Cd1 O8 134.06(13) . 3_565
O2 Cd1 O8 85.99(12) . 3_565
O4 Cd1 O8 122.56(14) 6_585 3_565
O7 Cd1 C27 27.70(15) 3_565 3_565
O1 Cd1 C27 107.40(16) . 3_565
O5 Cd1 C27 97.93(15) 6_585 3_565
O10 Cd1 C27 113.22(15) . 3_565
O2 Cd1 C27 97.91(14) . 3_565
O4 Cd1 C27 147.41(17) 6_585 3_565
O8 Cd1 C27 26.86(14) 3_565 3_565
O7 Cd1 C20 137.59(17) 3_565 6_585
O1 Cd1 C20 127.54(16) . 6_585
O5 Cd1 C20 26.93(14) 6_585 6_585
O10 Cd1 C20 84.71(16) . 6_585
O2 Cd1 C20 102.74(14) . 6_585
O4 Cd1 C20 26.90(15) 6_585 6_585
O8 Cd1 C20 103.37(15) 3_565 6_585
C27 Cd1 C20 123.39(17) 3_565 6_585
C13 O1 Cd1 95.9(3) . .
C13 O2 Cd1 89.0(3) . .
C17 O3 C7 117.2(4) . .
C20 O4 Cd1 89.6(3) . 6_586
C20 O5 Cd1 93.7(3) . 6_586
C24 O6 C9 118.8(4) . .
C27 O7 Cd1 96.6(3) . 3_435
C27 O8 Cd1 86.5(3) . 3_435
C31 O9 C11 116.4(3) . .
C6 C1 C2 119.6(4) . .
C6 C1 C7 120.2(4) . .
C2 C1 C7 120.2(4) . .
C3 C2 C1 120.0(4) . .
C3 C2 C8 121.3(5) . .
C1 C2 C8 118.7(5) . .
C2 C3 C4 119.6(4) . .
C2 C3 C9 120.8(4) . .
C4 C3 C9 119.3(4) . .
C5 C4 C3 120.3(4) . .
C5 C4 C10 120.0(4) . .
C3 C4 C10 119.6(4) . .
C4 C5 C6 120.4(4) . .
C4 C5 C11 120.0(4) . .
C6 C5 C11 119.6(4) . .
C5 C6 C1 119.8(4) . .
C5 C6 C12 121.6(4) . .
C1 C6 C12 118.6(4) . .
O3 C7 C1 105.4(4) . .
O3 C7 H7A 110.7 . .
C1 C7 H7A 110.7 . .
O3 C7 H7B 110.7 . .
C1 C7 H7B 110.7 . .
H7A C7 H7B 108.8 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O6 C9 C3 104.7(4) . .
O6 C9 H9A 110.8 . .
C3 C9 H9A 110.8 . .
O6 C9 H9B 110.8 . .
C3 C9 H9B 110.8 . .
H9A C9 H9B 108.9 . .
C4 C10 H10A 109.5 . .
C4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O9 C11 C5 109.0(4) . .
O9 C11 H11A 109.9 . .
C5 C11 H11A 109.9 . .
O9 C11 H11B 109.9 . .
C5 C11 H11B 109.9 . .
H11A C11 H11B 108.3 . .
C6 C12 H12A 109.5 . .
C6 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C6 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O1 C13 O2 119.7(5) . .
O1 C13 C14 120.6(5) . .
O2 C13 C14 119.6(5) . .
C19 C14 C15 118.3(5) . .
C19 C14 C13 121.9(5) . .
C15 C14 C13 119.8(5) . .
C16 C15 C14 119.8(5) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C17 C16 C15 121.3(5) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C18 C17 C16 118.9(5) . .
C18 C17 O3 125.7(5) . .
C16 C17 O3 115.4(5) . .
C17 C18 C19 119.8(5) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C14 121.8(5) . .
C18 C19 H19 119.1 . .
C14 C19 H19 119.1 . .
O4 C20 O5 122.8(5) . .
O4 C20 C21 118.9(5) . .
O5 C20 C21 118.3(5) . .
O4 C20 Cd1 63.5(3) . 6_586
O5 C20 Cd1 59.3(3) . 6_586
C21 C20 Cd1 177.4(4) . 6_586
C22 C21 C26 117.8(5) . .
C22 C21 C20 121.5(5) . .
C26 C21 C20 120.6(5) . .
C23 C22 C21 121.7(5) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C24 C23 C22 119.7(5) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
O6 C24 C23 125.4(5) . .
O6 C24 C25 115.0(5) . .
C23 C24 C25 119.6(5) . .
C26 C25 C24 120.1(5) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C25 C26 C21 121.0(6) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
O8 C27 O7 122.4(5) . .
O8 C27 C28 121.0(5) . .
O7 C27 C28 116.7(5) . .
O8 C27 Cd1 66.7(3) . 3_435
O7 C27 Cd1 55.7(3) . 3_435
C28 C27 Cd1 171.5(4) . 3_435
C33 C28 C29 117.7(5) . .
C33 C28 C27 121.8(5) . .
C29 C28 C27 120.5(5) . .
C30 C29 C28 119.1(5) . .
C30 C29 H29 120.4 . .
C28 C29 H29 120.4 . .
C31 C30 C29 122.4(5) . .
C31 C30 H30 118.8 . .
C29 C30 H30 118.8 . .
O9 C31 C32 124.3(4) . .
O9 C31 C30 116.7(4) . .
C32 C31 C30 119.0(4) . .
C31 C32 C33 118.4(5) . .
C31 C32 H32 120.8 . .
C33 C32 H32 120.8 . .
C28 C33 C32 123.3(5) . .
C28 C33 H33 118.3 . .
C32 C33 H33 118.3 . .
C36 O10 Cd1 125.2(5) . .
C1A N1A C2A 113.1(6) . .
C1A N1A H1AD 109.0 . .
C2A N1A H1AD 109.0 . .
C1A N1A H1AE 109.0 . .
C2A N1A H1AE 109.0 . .
H1AD N1A H1AE 107.8 . .
C36 N1 C35 122.4(6) . .
C36 N1 C34 123.3(7) . .
C35 N1 C34 114.2(7) . .
N1A C2A H2AA 109.5 . .
N1A C2A H2AB 109.5 . .
H2AA C2A H2AB 109.5 . .
N1A C2A H2AC 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
O10 C36 N1 124.2(7) . .
N1A C1A H1AA 109.5 . .
N1A C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
N1A C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
N1 C35 H35A 109.5 . .
N1 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N1 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N1 C34 H34A 109.5 . .
N1 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N1 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.257(4) 3_565
Cd1 O1 2.321(4) .
Cd1 O5 2.362(3) 6_585
Cd1 O10 2.375(4) .
Cd1 O2 2.451(4) .
Cd1 O4 2.452(4) 6_585
Cd1 O8 2.496(4) 3_565
Cd1 C27 2.713(5) 3_565
Cd1 C20 2.740(5) 6_585
O1 C13 1.249(6) .
O2 C13 1.281(6) .
O3 C17 1.386(6) .
O3 C7 1.461(6) .
O4 C20 1.240(7) .
O4 Cd1 2.452(4) 6_586
O5 C20 1.244(6) .
O5 Cd1 2.362(3) 6_586
O6 C24 1.364(6) .
O6 C9 1.447(6) .
O7 C27 1.269(6) .
O7 Cd1 2.257(4) 3_435
O8 C27 1.228(6) .
O8 Cd1 2.496(4) 3_435
O9 C31 1.371(5) .
O9 C11 1.441(6) .
C1 C6 1.412(7) .
C1 C2 1.415(7) .
C1 C7 1.513(7) .
C2 C3 1.398(7) .
C2 C8 1.548(8) .
C3 C4 1.414(7) .
C3 C9 1.504(6) .
C4 C5 1.388(6) .
C4 C10 1.556(7) .
C5 C6 1.398(6) .
C5 C11 1.522(6) .
C6 C12 1.523(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.489(7) .
C14 C19 1.370(7) .
C14 C15 1.381(7) .
C15 C16 1.377(8) .
C15 H15 0.9300 .
C16 C17 1.375(7) .
C16 H16 0.9300 .
C17 C18 1.368(7) .
C18 C19 1.376(7) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.524(7) .
C20 Cd1 2.740(5) 6_586
C21 C22 1.378(7) .
C21 C26 1.387(8) .
C22 C23 1.378(7) .
C22 H22 0.9300 .
C23 C24 1.379(7) .
C23 H23 0.9300 .
C24 C25 1.378(8) .
C25 C26 1.379(8) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.531(7) .
C27 Cd1 2.713(5) 3_435
C28 C33 1.353(7) .
C28 C29 1.392(7) .
C29 C30 1.372(7) .
C29 H29 0.9300 .
C30 C31 1.365(7) .
C30 H30 0.9300 .
C31 C32 1.367(7) .
C32 C33 1.387(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
O10 C36 1.126(7) .
N1A C1A 1.470(8) .
N1A C2A 1.494(8) .
N1A H1AD 0.9000 .
N1A H1AE 0.9000 .
N1 C36 1.357(8) .
N1 C35 1.366(9) .
N1 C34 1.468(10) .
C2A H2AA 0.9600 .
C2A H2AB 0.9600 .
C2A H2AC 0.9600 .
C1A H1AA 0.9600 .
C1A H1AB 0.9600 .
C1A H1AC 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
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
O7 Cd1 O1 C13 -106.8(3) 3_565
O5 Cd1 O1 C13 87.9(4) 6_585
O10 Cd1 O1 C13 164.4(3) .
O2 Cd1 O1 C13 5.2(3) .
O4 Cd1 O1 C13 81.1(3) 6_585
O8 Cd1 O1 C13 -55.6(3) 3_565
C27 Cd1 O1 C13 -82.1(3) 3_565
C20 Cd1 O1 C13 83.3(3) 6_585
O7 Cd1 O2 C13 75.0(3) 3_565
O1 Cd1 O2 C13 -5.0(3) .
O5 Cd1 O2 C13 -155.7(3) 6_585
O10 Cd1 O2 C13 -36.4(3) .
O4 Cd1 O2 C13 -112.0(3) 6_585
O8 Cd1 O2 C13 124.8(3) 3_565
C27 Cd1 O2 C13 100.7(3) 3_565
C20 Cd1 O2 C13 -132.3(3) 6_585
C6 C1 C2 C3 4.8(7) .
C7 C1 C2 C3 -177.4(5) .
C6 C1 C2 C8 -175.0(5) .
C7 C1 C2 C8 2.8(7) .
C1 C2 C3 C4 -1.7(8) .
C8 C2 C3 C4 178.0(5) .
C1 C2 C3 C9 -174.9(5) .
C8 C2 C3 C9 4.8(8) .
C2 C3 C4 C5 -3.3(7) .
C9 C3 C4 C5 170.0(5) .
C2 C3 C4 C10 176.2(5) .
C9 C3 C4 C10 -10.5(7) .
C3 C4 C5 C6 5.2(7) .
C10 C4 C5 C6 -174.3(5) .
C3 C4 C5 C11 -172.0(4) .
C10 C4 C5 C11 8.5(7) .
C4 C5 C6 C1 -2.1(7) .
C11 C5 C6 C1 175.1(4) .
C4 C5 C6 C12 177.3(5) .
C11 C5 C6 C12 -5.5(7) .
C2 C1 C6 C5 -2.9(7) .
C7 C1 C6 C5 179.3(4) .
C2 C1 C6 C12 177.6(5) .
C7 C1 C6 C12 -0.2(7) .
C17 O3 C7 C1 -174.0(4) .
C6 C1 C7 O3 86.5(5) .
C2 C1 C7 O3 -91.3(5) .
C24 O6 C9 C3 -178.1(5) .
C2 C3 C9 O6 84.6(6) .
C4 C3 C9 O6 -88.7(6) .
C31 O9 C11 C5 -167.8(4) .
C4 C5 C11 O9 -104.2(5) .
C6 C5 C11 O9 78.5(5) .
Cd1 O1 C13 O2 -9.4(5) .
Cd1 O1 C13 C14 171.1(4) .
Cd1 O2 C13 O1 8.8(5) .
Cd1 O2 C13 C14 -171.7(4) .
O1 C13 C14 C19 -172.0(5) .
O2 C13 C14 C19 8.5(7) .
O1 C13 C14 C15 8.6(8) .
O2 C13 C14 C15 -170.9(5) .
C19 C14 C15 C16 -2.4(8) .
C13 C14 C15 C16 177.1(5) .
C14 C15 C16 C17 0.8(9) .
C15 C16 C17 C18 0.8(9) .
C15 C16 C17 O3 -178.4(5) .
C7 O3 C17 C18 -9.0(7) .
C7 O3 C17 C16 170.1(5) .
C16 C17 C18 C19 -0.6(8) .
O3 C17 C18 C19 178.4(5) .
C17 C18 C19 C14 -1.1(8) .
C15 C14 C19 C18 2.6(8) .
C13 C14 C19 C18 -176.9(5) .
Cd1 O4 C20 O5 -0.2(6) 6_586
Cd1 O4 C20 C21 178.7(5) 6_586
Cd1 O5 C20 O4 0.3(6) 6_586
Cd1 O5 C20 C21 -178.7(4) 6_586
O4 C20 C21 C22 -166.0(6) .
O5 C20 C21 C22 12.9(8) .
Cd1 C20 C21 C22 -13(9) 6_586
O4 C20 C21 C26 16.8(9) .
O5 C20 C21 C26 -164.2(6) .
Cd1 C20 C21 C26 170(9) 6_586
C26 C21 C22 C23 -1.3(9) .
C20 C21 C22 C23 -178.5(5) .
C21 C22 C23 C24 2.0(8) .
C9 O6 C24 C23 -8.6(8) .
C9 O6 C24 C25 174.4(5) .
C22 C23 C24 O6 -178.8(5) .
C22 C23 C24 C25 -1.9(9) .
O6 C24 C25 C26 178.3(6) .
C23 C24 C25 C26 1.2(10) .
C24 C25 C26 C21 -0.4(11) .
C22 C21 C26 C25 0.4(10) .
C20 C21 C26 C25 177.7(6) .
Cd1 O8 C27 O7 -3.1(5) 3_435
Cd1 O8 C27 C28 175.9(4) 3_435
Cd1 O7 C27 O8 3.5(6) 3_435
Cd1 O7 C27 C28 -175.6(4) 3_435
O8 C27 C28 C33 -173.8(5) .
O7 C27 C28 C33 5.3(8) .
Cd1 C27 C28 C33 -20(3) 3_435
O8 C27 C28 C29 7.2(8) .
O7 C27 C28 C29 -173.7(5) .
Cd1 C27 C28 C29 161(2) 3_435
C33 C28 C29 C30 -2.2(8) .
C27 C28 C29 C30 176.8(5) .
C28 C29 C30 C31 0.8(8) .
C11 O9 C31 C32 -18.2(7) .
C11 O9 C31 C30 161.1(4) .
C29 C30 C31 O9 -178.0(4) .
C29 C30 C31 C32 1.3(8) .
O9 C31 C32 C33 177.4(5) .
C30 C31 C32 C33 -1.9(8) .
C29 C28 C33 C32 1.7(9) .
C27 C28 C33 C32 -177.4(5) .
C31 C32 C33 C28 0.4(9) .
O7 Cd1 O10 C36 -162.4(7) 3_565
O1 Cd1 O10 C36 -68.5(7) .
O5 Cd1 O10 C36 86.6(7) 6_585
O2 Cd1 O10 C36 -43.4(7) .
O4 Cd1 O10 C36 32.6(6) 6_585
O8 Cd1 O10 C36 163.1(6) 3_565
C27 Cd1 O10 C36 -176.2(6) 3_565
C20 Cd1 O10 C36 59.6(7) 6_585
Cd1 O10 C36 N1 -178.0(6) .
C35 N1 C36 O10 -5.7(14) .
C34 N1 C36 O10 175.1(9) .
