#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:37:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180513 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218291.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_7218291
loop_
_publ_author_name
'Liu, Lin'
'Zhang, Gong-Ming'
'Zhu, Ru-Gang'
'Liu, Yong-Hui'
'Yao, Hui-Meng'
'Han, Zheng-Bo'
_publ_section_title
;
 Dinuclear Cd(ii), Mn(ii) and Cu(ii) complexes derived from
 (anthraquinone-1-diyl) benzoate: DNA binding and cleavage studies
;
_journal_issue                   87
_journal_name_full               'RSC Adv.'
_journal_page_first              46639
_journal_paper_doi               10.1039/C4RA07997C
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C90 H62 Cd2 N2 O20'
_chemical_formula_weight         1716.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.295(3)
_cell_angle_beta                 97.629(3)
_cell_angle_gamma                103.764(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0107(19)
_cell_length_b                   14.519(4)
_cell_length_c                   17.487(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1814.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11272
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.8412
_exptl_absorpt_correction_T_min  0.7768
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0863P)²+1.5240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                5686
_reflns_number_total             6996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07997c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218291
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 1.25304(4) 0.42333(3) 0.44059(2) 0.03600(14) Uani 1 1 d .
C1 C 0.9485(6) 0.3080(3) 0.3223(3) 0.0372(10) Uani 1 1 d .
C2 C 0.7942(6) 0.2356(3) 0.2530(3) 0.0315(9) Uani 1 1 d .
C3 C 0.8030(6) 0.2147(3) 0.1701(3) 0.0348(10) Uani 1 1 d .
H3A H 0.9037 0.2474 0.1572 0.042 Uiso 1 1 calc R
C4 C 0.6599(6) 0.1447(4) 0.1071(3) 0.0419(11) Uani 1 1 d .
H4A H 0.6633 0.1323 0.0517 0.050 Uiso 1 1 calc R
C5 C 0.5126(6) 0.0935(4) 0.1262(3) 0.0392(11) Uani 1 1 d .
H5A H 0.4185 0.0459 0.0834 0.047 Uiso 1 1 calc R
C6 C 0.5031(6) 0.1118(3) 0.2076(3) 0.0312(9) Uani 1 1 d .
C7 C 0.6438(6) 0.1848(3) 0.2709(3) 0.0328(9) Uani 1 1 d .
H7A H 0.6367 0.1997 0.3261 0.039 Uiso 1 1 calc R
C8 C 0.3396(6) 0.0597(3) 0.2282(3) 0.0327(9) Uani 1 1 d .
C9 C 0.1986(6) 0.0997(4) 0.2248(4) 0.0456(12) Uani 1 1 d .
H9A H 0.2101 0.1565 0.2101 0.055 Uiso 1 1 calc R
C10 C 0.0426(7) 0.0578(4) 0.2427(4) 0.0514(14) Uani 1 1 d .
H10A H -0.0500 0.0857 0.2391 0.062 Uiso 1 1 calc R
C11 C 0.0239(6) -0.0249(4) 0.2656(3) 0.0450(12) Uani 1 1 d .
H11A H -0.0802 -0.0516 0.2794 0.054 Uiso 1 1 calc R
C12 C 0.1582(5) -0.0691(3) 0.2684(3) 0.0344(10) Uani 1 1 d .
C13 C 0.3195(5) -0.0268(3) 0.2501(3) 0.0285(9) Uani 1 1 d .
C14 C 0.1309(6) -0.1590(4) 0.2938(3) 0.0396(11) Uani 1 1 d .
C15 C 0.2759(6) -0.2053(3) 0.2992(3) 0.0347(10) Uani 1 1 d .
C16 C 0.2562(6) -0.2877(4) 0.3248(3) 0.0423(11) Uani 1 1 d .
H16A H 0.1528 -0.3128 0.3398 0.051 Uiso 1 1 calc R
C17 C 0.3881(7) -0.3319(4) 0.3279(4) 0.0501(13) Uani 1 1 d .
H17A H 0.3740 -0.3870 0.3449 0.060 Uiso 1 1 calc R
C18 C 0.5423(7) -0.2952(4) 0.3059(4) 0.0516(13) Uani 1 1 d .
H18A H 0.6310 -0.3263 0.3074 0.062 Uiso 1 1 calc R
C19 C 0.5651(6) -0.2128(3) 0.2819(3) 0.0389(11) Uani 1 1 d .
H19A H 0.6697 -0.1880 0.2677 0.047 Uiso 1 1 calc R
C20 C 0.4326(5) -0.1664(3) 0.2787(3) 0.0301(9) Uani 1 1 d .
C21 C 0.4632(5) -0.0752(3) 0.2548(3) 0.0337(10) Uani 1 1 d .
C22 C 1.3500(6) 0.5009(3) 0.6168(3) 0.0339(10) Uani 1 1 d .
C23 C 1.3697(5) 0.5392(3) 0.7085(2) 0.0256(8) Uani 1 1 d .
C24 C 1.5201(5) 0.6136(3) 0.7619(3) 0.0289(9) Uani 1 1 d .
H24A H 1.6134 0.6399 0.7411 0.035 Uiso 1 1 calc R
C25 C 1.5304(6) 0.6489(3) 0.8472(3) 0.0347(10) Uani 1 1 d .
H25A H 1.6299 0.7006 0.8833 0.042 Uiso 1 1 calc R
C26 C 1.3943(6) 0.6079(3) 0.8792(3) 0.0325(9) Uani 1 1 d .
H26A H 1.4031 0.6321 0.9363 0.039 Uiso 1 1 calc R
C27 C 1.2450(5) 0.5309(3) 0.8258(3) 0.0266(8) Uani 1 1 d .
C28 C 1.2313(5) 0.4988(3) 0.7408(3) 0.0271(9) Uani 1 1 d .
H28A H 1.1290 0.4498 0.7046 0.033 Uiso 1 1 calc R
C29 C 1.0901(5) 0.4876(3) 0.8572(2) 0.0268(8) Uani 1 1 d .
C30 C 0.9487(6) 0.5260(3) 0.8513(3) 0.0367(10) Uani 1 1 d .
H30A H 0.9546 0.5769 0.8296 0.044 Uiso 1 1 calc R
C31 C 0.7974(6) 0.4899(4) 0.8771(3) 0.0396(11) Uani 1 1 d .
H31A H 0.7048 0.5179 0.8740 0.048 Uiso 1 1 calc R
C32 C 0.7862(6) 0.4132(3) 0.9068(3) 0.0346(10) Uani 1 1 d .
H32A H 0.6856 0.3892 0.9243 0.041 Uiso 1 1 calc R
C33 C 0.9233(5) 0.3707(3) 0.9113(3) 0.0277(9) Uani 1 1 d .
C34 C 1.0791(5) 0.4088(3) 0.8882(3) 0.0278(9) Uani 1 1 d .
C35 C 0.8973(6) 0.2832(3) 0.9400(3) 0.0340(10) Uani 1 1 d .
C36 C 1.0403(6) 0.2350(3) 0.9424(3) 0.0304(9) Uani 1 1 d .
C37 C 1.0170(7) 0.1495(4) 0.9641(3) 0.0447(12) Uani 1 1 d .
H37A H 0.9144 0.1251 0.9800 0.054 Uiso 1 1 calc R
C38 C 1.1460(7) 0.1011(4) 0.9619(4) 0.0499(13) Uani 1 1 d .
H38A H 1.1297 0.0437 0.9760 0.060 Uiso 1 1 calc R
C39 C 1.2998(6) 0.1375(4) 0.9389(3) 0.0421(11) Uani 1 1 d .
H39A H 1.3863 0.1046 0.9375 0.051 Uiso 1 1 calc R
C40 C 1.3240(6) 0.2224(3) 0.9182(3) 0.0345(10) Uani 1 1 d .
H40A H 1.4276 0.2469 0.9031 0.041 Uiso 1 1 calc R
C41 C 1.1962(5) 0.2716(3) 0.9195(3) 0.0293(9) Uani 1 1 d .
C42 C 1.2260(6) 0.3643(3) 0.8963(3) 0.0326(10) Uani 1 1 d .
O1 O 0.9363(5) 0.3264(3) 0.3963(2) 0.0562(10) Uani 1 1 d .
O2 O 1.0898(4) 0.3458(3) 0.3049(2) 0.0470(8) Uani 1 1 d .
O3 O -0.0085(5) -0.1932(3) 0.3101(3) 0.0719(13) Uani 1 1 d .
O4 O 0.6053(5) -0.0406(3) 0.2414(3) 0.0637(12) Uani 1 1 d .
O5 O 1.2010(4) 0.4470(3) 0.5702(2) 0.0508(9) Uani 1 1 d .
O6 O 1.4778(5) 0.5213(3) 0.5854(2) 0.0598(11) Uani 1 1 d .
O7 O 0.7579(5) 0.2482(3) 0.9561(3) 0.0553(10) Uani 1 1 d .
O8 O 1.3700(5) 0.4002(3) 0.8852(3) 0.0638(12) Uani 1 1 d .
O9 O 1.3439(10) 0.2818(4) 0.4410(4) 0.107(2) Uani 1 1 d .
O1W O 1.1663(5) 0.5709(3) 0.4572(2) 0.0547(9) Uani 1 1 d .
H1WB H 1.0685 0.5664 0.4283 0.066 Uiso 1 1 d R
H1WA H 1.2326 0.6287 0.4921 0.066 Uiso 1 1 d R
C44 C 1.469(2) 0.1416(12) 0.4730(10) 0.211(7) Uiso 1 1 d .
H44A H 1.4837 0.0841 0.4855 0.317 Uiso 1 1 calc R
H44B H 1.5530 0.2033 0.5131 0.317 Uiso 1 1 calc R
H44C H 1.4862 0.1336 0.4182 0.317 Uiso 1 1 calc R
C45 C 1.264(3) 0.2284(15) 0.4584(12) 0.204(8) Uiso 1 1 d .
H45A H 1.1541 0.2384 0.4622 0.245 Uiso 1 1 calc R
C43 C 1.217(3) 0.0740(14) 0.4963(13) 0.252(9) Uiso 1 1 d .
H43A H 1.0981 0.0713 0.5005 0.379 Uiso 1 1 calc R
H43B H 1.2858 0.0825 0.5489 0.379 Uiso 1 1 calc R
H43C H 1.2176 0.0115 0.4544 0.379 Uiso 1 1 calc R
N1 N 1.2829(16) 0.1477(9) 0.4767(7) 0.154(4) Uiso 1 1 d .
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'
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'
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
O6 Cd1 O5 124.84(13) 2_866 .
O6 Cd1 O2 98.29(13) 2_866 .
O5 Cd1 O2 136.86(12) . .
O6 Cd1 O9 83.9(2) 2_866 .
O5 Cd1 O9 89.32(18) . .
O2 Cd1 O9 95.07(18) . .
O6 Cd1 O1W 98.13(15) 2_866 .
O5 Cd1 O1W 84.22(14) . .
O2 Cd1 O1W 90.99(14) . .
O9 Cd1 O1W 173.26(16) . .
O6 Cd1 O1 152.56(13) 2_866 .
O5 Cd1 O1 82.39(12) . .
O2 Cd1 O1 54.52(12) . .
O9 Cd1 O1 94.0(2) . .
O1W Cd1 O1 87.09(14) . .
O6 Cd1 O6 73.20(13) 2_866 .
O5 Cd1 O6 51.67(11) . .
O2 Cd1 O6 171.43(10) . .
O9 Cd1 O6 85.25(18) . .
O1W Cd1 O6 89.20(14) . .
O1 Cd1 O6 134.04(11) . .
O6 Cd1 C1 125.34(14) 2_866 .
O5 Cd1 C1 109.70(13) . .
O2 Cd1 C1 27.25(13) . .
O9 Cd1 C1 94.05(19) . .
O1W Cd1 C1 89.97(14) . .
O1 Cd1 C1 27.31(13) . .
O6 Cd1 C1 161.32(13) . .
O6 Cd1 C22 99.21(13) 2_866 .
O5 Cd1 C22 25.68(12) . .
O2 Cd1 C22 162.46(13) . .
O9 Cd1 C22 87.84(17) . .
O1W Cd1 C22 85.50(13) . .
O1 Cd1 C22 108.07(12) . .
O6 Cd1 C22 26.01(11) . .
C1 Cd1 C22 135.38(13) . .
O1 C1 O2 121.4(4) . .
O1 C1 C2 119.3(4) . .
O2 C1 C2 119.2(4) . .
O1 C1 Cd1 64.4(2) . .
O2 C1 Cd1 57.1(2) . .
C2 C1 Cd1 172.8(3) . .
C7 C2 C3 119.2(4) . .
C7 C2 C1 120.1(4) . .
C3 C2 C1 120.6(4) . .
C4 C3 C2 119.4(4) . .
C4 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
C5 C4 C3 120.4(4) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C6 C5 C4 120.9(4) . .
C6 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
C5 C6 C7 118.7(4) . .
C5 C6 C8 120.7(4) . .
C7 C6 C8 120.4(4) . .
C2 C7 C6 121.3(4) . .
C2 C7 H7A 119.4 . .
C6 C7 H7A 119.4 . .
C9 C8 C13 118.2(4) . .
C9 C8 C6 117.3(4) . .
C13 C8 C6 124.5(4) . .
C10 C9 C8 122.0(5) . .
C10 C9 H9A 119.0 . .
C8 C9 H9A 119.0 . .
C11 C10 C9 119.9(5) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 120.5(4) . .
C10 C11 H11A 119.7 . .
C12 C11 H11A 119.7 . .
C11 C12 C13 120.1(4) . .
C11 C12 C14 118.3(4) . .
C13 C12 C14 121.5(4) . .
C8 C13 C12 119.2(4) . .
C8 C13 C21 122.0(4) . .
C12 C13 C21 118.8(4) . .
O3 C14 C15 120.9(4) . .
O3 C14 C12 120.3(4) . .
C15 C14 C12 118.8(4) . .
C20 C15 C16 119.7(4) . .
C20 C15 C14 120.0(4) . .
C16 C15 C14 120.2(4) . .
C17 C16 C15 120.2(4) . .
C17 C16 H16A 119.9 . .
C15 C16 H16A 119.9 . .
C16 C17 C18 120.4(5) . .
C16 C17 H17A 119.8 . .
C18 C17 H17A 119.8 . .
C19 C18 C17 120.2(5) . .
C19 C18 H18A 119.9 . .
C17 C18 H18A 119.9 . .
C18 C19 C20 120.4(4) . .
C18 C19 H19A 119.8 . .
C20 C19 H19A 119.8 . .
C19 C20 C15 119.1(4) . .
C19 C20 C21 119.2(4) . .
C15 C20 C21 121.7(4) . .
O4 C21 C20 119.7(4) . .
O4 C21 C13 121.3(4) . .
C20 C21 C13 119.0(3) . .
O6 C22 O5 119.5(4) . .
O6 C22 C23 121.4(4) . .
O5 C22 C23 119.1(4) . .
O6 C22 Cd1 67.5(3) . .
O5 C22 Cd1 52.1(2) . .
C23 C22 Cd1 170.7(3) . .
C24 C23 C28 119.8(4) . .
C24 C23 C22 121.4(4) . .
C28 C23 C22 118.8(4) . .
C23 C24 C25 119.3(4) . .
C23 C24 H24A 120.4 . .
C25 C24 H24A 120.4 . .
C26 C25 C24 120.9(4) . .
C26 C25 H25A 119.6 . .
C24 C25 H25A 119.6 . .
C27 C26 C25 120.0(4) . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C28 C27 C26 119.1(4) . .
C28 C27 C29 118.7(4) . .
C26 C27 C29 121.9(4) . .
C27 C28 C23 120.8(4) . .
C27 C28 H28A 119.6 . .
C23 C28 H28A 119.6 . .
C30 C29 C34 119.2(4) . .
C30 C29 C27 116.7(4) . .
C34 C29 C27 124.1(4) . .
C29 C30 C31 121.3(4) . .
C29 C30 H30A 119.3 . .
C31 C30 H30A 119.3 . .
C32 C31 C30 119.6(4) . .
C32 C31 H31A 120.2 . .
C30 C31 H31A 120.2 . .
C31 C32 C33 120.6(4) . .
C31 C32 H32A 119.7 . .
C33 C32 H32A 119.7 . .
C32 C33 C34 120.3(4) . .
C32 C33 C35 117.6(4) . .
C34 C33 C35 122.1(4) . .
C33 C34 C29 118.9(4) . .
C33 C34 C42 119.2(4) . .
C29 C34 C42 121.9(3) . .
O7 C35 C36 120.7(4) . .
O7 C35 C33 121.0(4) . .
C36 C35 C33 118.1(3) . .
C37 C36 C41 119.4(4) . .
C37 C36 C35 119.9(4) . .
C41 C36 C35 120.6(4) . .
C38 C37 C36 119.9(4) . .
C38 C37 H37A 120.0 . .
C36 C37 H37A 120.0 . .
C37 C38 C39 120.4(4) . .
C37 C38 H38A 119.8 . .
C39 C38 H38A 119.8 . .
C40 C39 C38 119.8(4) . .
C40 C39 H39A 120.1 . .
C38 C39 H39A 120.1 . .
C39 C40 C41 120.7(4) . .
C39 C40 H40A 119.7 . .
C41 C40 H40A 119.7 . .
C40 C41 C36 119.7(4) . .
C40 C41 C42 119.6(4) . .
C36 C41 C42 120.7(4) . .
O8 C42 C34 122.5(4) . .
O8 C42 C41 118.7(4) . .
C34 C42 C41 118.8(3) . .
C1 O1 Cd1 88.3(3) . .
C1 O2 Cd1 95.6(3) . .
C22 O5 Cd1 102.2(3) . .
C22 O6 Cd1 166.7(4) . 2_866
C22 O6 Cd1 86.5(3) . .
Cd1 O6 Cd1 106.80(13) 2_866 .
C45 O9 Cd1 117.7(13) . .
Cd1 O1W H1WB 119.9 . .
Cd1 O1W H1WA 120.1 . .
H1WB O1W H1WA 120.0 . .
N1 C44 H44A 109.5 . .
N1 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N1 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O9 C45 N1 134(2) . .
O9 C45 H45A 112.9 . .
N1 C45 H45A 112.9 . .
N1 C43 H43A 109.5 . .
N1 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N1 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C43 N1 C45 148.4(18) . .
C43 N1 C44 103.0(15) . .
C45 N1 C44 108.6(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.276(3) 2_866
Cd1 O5 2.288(3) .
Cd1 O2 2.306(4) .
Cd1 O9 2.339(6) .
Cd1 O1W 2.347(4) .
Cd1 O1 2.465(3) .
Cd1 O6 2.621(4) .
Cd1 C1 2.732(5) .
Cd1 C22 2.832(5) .
C1 O1 1.254(6) .
C1 O2 1.257(6) .
C1 C2 1.498(6) .
C2 C7 1.386(6) .
C2 C3 1.395(6) .
C3 C4 1.390(7) .
C3 H3A 0.9300 .
C4 C5 1.382(7) .
C4 H4A 0.9300 .
C5 C6 1.375(7) .
C5 H5A 0.9300 .
C6 C7 1.394(6) .
C6 C8 1.500(6) .
C7 H7A 0.9300 .
C8 C9 1.390(6) .
C8 C13 1.409(6) .
C9 C10 1.377(7) .
C9 H9A 0.9300 .
C10 C11 1.369(7) .
C10 H10A 0.9300 .
C11 C12 1.380(6) .
C11 H11A 0.9300 .
C12 C13 1.419(6) .
C12 C14 1.492(6) .
C13 C21 1.492(6) .
C14 O3 1.220(5) .
C14 C15 1.481(6) .
C15 C20 1.393(6) .
C15 C16 1.394(6) .
C16 C17 1.363(7) .
C16 H16A 0.9300 .
C17 C18 1.380(7) .
C17 H17A 0.9300 .
C18 C19 1.374(7) .
C18 H18A 0.9300 .
C19 C20 1.390(6) .
C19 H19A 0.9300 .
C20 C21 1.490(6) .
C21 O4 1.217(5) .
C22 O6 1.244(5) .
C22 O5 1.256(6) .
C22 C23 1.486(6) .
C23 C24 1.380(6) .
C23 C28 1.402(5) .
C24 C25 1.391(6) .
C24 H24A 0.9300 .
C25 C26 1.389(6) .
C25 H25A 0.9300 .
C26 C27 1.389(6) .
C26 H26A 0.9300 .
C27 C28 1.384(6) .
C27 C29 1.508(5) .
C28 H28A 0.9300 .
C29 C30 1.383(6) .
C29 C34 1.408(6) .
C30 C31 1.395(6) .
C30 H30A 0.9300 .
C31 C32 1.367(6) .
C31 H31A 0.9300 .
C32 C33 1.387(6) .
C32 H32A 0.9300 .
C33 C34 1.407(6) .
C33 C35 1.494(6) .
C34 C42 1.483(6) .
C35 O7 1.221(5) .
C35 C36 1.481(6) .
C36 C37 1.391(6) .
C36 C41 1.401(6) .
C37 C38 1.379(7) .
C37 H37A 0.9300 .
C38 C39 1.386(7) .
C38 H38A 0.9300 .
C39 C40 1.374(6) .
C39 H39A 0.9300 .
C40 C41 1.379(6) .
C40 H40A 0.9300 .
C41 C42 1.506(6) .
C42 O8 1.216(5) .
O6 Cd1 2.276(3) 2_866
O9 C45 1.039(18) .
O1W H1WB 0.8500 .
O1W H1WA 0.8500 .
C44 N1 1.519(17) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 N1 1.348(18) .
C45 H45A 0.9300 .
C43 N1 1.249(19) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 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
_geom_torsion_site_symmetry_4
O6 Cd1 C1 O1 176.3(3) 2_866 .
O5 Cd1 C1 O1 0.2(3) . .
O2 Cd1 C1 O1 -175.9(5) . .
O9 Cd1 C1 O1 90.9(3) . .
O1W Cd1 C1 O1 -83.7(3) . .
O6 Cd1 C1 O1 3.7(6) . .
C22 Cd1 C1 O1 -0.1(4) . .
O6 Cd1 C1 O2 -7.8(4) 2_866 .
O5 Cd1 C1 O2 176.1(3) . .
O9 Cd1 C1 O2 -93.2(3) . .
O1W Cd1 C1 O2 92.2(3) . .
O1 Cd1 C1 O2 175.9(5) . .
O6 Cd1 C1 O2 179.6(4) . .
C22 Cd1 C1 O2 175.8(3) . .
O6 Cd1 C1 C2 54(3) 2_866 .
O5 Cd1 C1 C2 -122(3) . .
O2 Cd1 C1 C2 61(3) . .
O9 Cd1 C1 C2 -32(3) . .
O1W Cd1 C1 C2 154(3) . .
O1 Cd1 C1 C2 -123(3) . .
O6 Cd1 C1 C2 -119(3) . .
C22 Cd1 C1 C2 -123(3) . .
O1 C1 C2 C7 -4.0(7) . .
O2 C1 C2 C7 173.1(4) . .
Cd1 C1 C2 C7 115(3) . .
O1 C1 C2 C3 179.1(4) . .
O2 C1 C2 C3 -3.8(7) . .
Cd1 C1 C2 C3 -61(3) . .
C7 C2 C3 C4 1.0(7) . .
C1 C2 C3 C4 178.0(4) . .
C2 C3 C4 C5 -2.3(7) . .
C3 C4 C5 C6 1.1(7) . .
C4 C5 C6 C7 1.3(7) . .
C4 C5 C6 C8 177.1(4) . .
C3 C2 C7 C6 1.4(7) . .
C1 C2 C7 C6 -175.6(4) . .
C5 C6 C7 C2 -2.5(7) . .
C8 C6 C7 C2 -178.3(4) . .
C5 C6 C8 C9 -79.6(6) . .
C7 C6 C8 C9 96.2(5) . .
C5 C6 C8 C13 100.1(5) . .
C7 C6 C8 C13 -84.1(6) . .
C13 C8 C9 C10 0.4(8) . .
C6 C8 C9 C10 -179.9(5) . .
C8 C9 C10 C11 0.9(9) . .
C9 C10 C11 C12 -2.2(9) . .
C10 C11 C12 C13 2.1(8) . .
C10 C11 C12 C14 180.0(5) . .
C9 C8 C13 C12 -0.5(7) . .
C6 C8 C13 C12 179.8(4) . .
C9 C8 C13 C21 179.7(4) . .
C6 C8 C13 C21 0.0(7) . .
C11 C12 C13 C8 -0.7(7) . .
C14 C12 C13 C8 -178.6(4) . .
C11 C12 C13 C21 179.1(4) . .
C14 C12 C13 C21 1.3(7) . .
C11 C12 C14 O3 1.4(8) . .
C13 C12 C14 O3 179.3(5) . .
C11 C12 C14 C15 -178.4(5) . .
C13 C12 C14 C15 -0.6(7) . .
O3 C14 C15 C20 178.6(5) . .
C12 C14 C15 C20 -1.6(7) . .
O3 C14 C15 C16 -1.4(8) . .
C12 C14 C15 C16 178.4(5) . .
C20 C15 C16 C17 -1.5(8) . .
C14 C15 C16 C17 178.5(5) . .
C15 C16 C17 C18 0.1(8) . .
C16 C17 C18 C19 1.0(9) . .
C17 C18 C19 C20 -0.7(9) . .
C18 C19 C20 C15 -0.7(7) . .
C18 C19 C20 C21 178.2(5) . .
C16 C15 C20 C19 1.8(7) . .
C14 C15 C20 C19 -178.2(4) . .
C16 C15 C20 C21 -177.1(4) . .
C14 C15 C20 C21 2.9(7) . .
C19 C20 C21 O4 -2.6(7) . .
C15 C20 C21 O4 176.3(5) . .
C19 C20 C21 C13 179.0(4) . .
C15 C20 C21 C13 -2.1(7) . .
C8 C13 C21 O4 1.4(7) . .
C12 C13 C21 O4 -178.4(5) . .
C8 C13 C21 C20 179.8(4) . .
C12 C13 C21 C20 0.0(6) . .
O6 Cd1 C22 O6 0.1(4) 2_866 .
O5 Cd1 C22 O6 176.5(5) . .
O2 Cd1 C22 O6 -176.4(4) . .
O9 Cd1 C22 O6 83.6(3) . .
O1W Cd1 C22 O6 -97.5(3) . .
O1 Cd1 C22 O6 177.1(3) . .
C1 Cd1 C22 O6 177.2(3) . .
O6 Cd1 C22 O5 -176.4(3) 2_866 .
O2 Cd1 C22 O5 7.1(6) . .
O9 Cd1 C22 O5 -92.9(4) . .
O1W Cd1 C22 O5 86.0(3) . .
O1 Cd1 C22 O5 0.6(3) . .
O6 Cd1 C22 O5 -176.5(5) . .
C1 Cd1 C22 O5 0.7(4) . .
O6 Cd1 C22 C23 162.1(18) 2_866 .
O5 Cd1 C22 C23 -21.4(17) . .
O2 Cd1 C22 C23 -14(2) . .
O9 Cd1 C22 C23 -114.4(18) . .
O1W Cd1 C22 C23 64.6(18) . .
O1 Cd1 C22 C23 -20.8(19) . .
O6 Cd1 C22 C23 162(2) . .
C1 Cd1 C22 C23 -20.8(19) . .
O6 C22 C23 C24 12.1(7) . .
O5 C22 C23 C24 -167.7(4) . .
Cd1 C22 C23 C24 -148.4(16) . .
O6 C22 C23 C28 -168.3(4) . .
O5 C22 C23 C28 11.9(6) . .
Cd1 C22 C23 C28 31(2) . .
C28 C23 C24 C25 -1.3(6) . .
C22 C23 C24 C25 178.4(4) . .
C23 C24 C25 C26 2.1(7) . .
C24 C25 C26 C27 -0.2(7) . .
C25 C26 C27 C28 -2.6(6) . .
C25 C26 C27 C29 -177.0(4) . .
C26 C27 C28 C23 3.4(6) . .
C29 C27 C28 C23 178.0(4) . .
C24 C23 C28 C27 -1.5(6) . .
C22 C23 C28 C27 178.9(4) . .
C28 C27 C29 C30 -76.4(5) . .
C26 C27 C29 C30 98.1(5) . .
C28 C27 C29 C34 100.9(5) . .
C26 C27 C29 C34 -84.7(5) . .
C34 C29 C30 C31 1.5(7) . .
C27 C29 C30 C31 178.8(4) . .
C29 C30 C31 C32 -1.7(8) . .
C30 C31 C32 C33 -0.3(7) . .
C31 C32 C33 C34 2.5(7) . .
C31 C32 C33 C35 -176.7(4) . .
C32 C33 C34 C29 -2.7(6) . .
C35 C33 C34 C29 176.4(4) . .
C32 C33 C34 C42 177.9(4) . .
C35 C33 C34 C42 -3.0(6) . .
C30 C29 C34 C33 0.7(6) . .
C27 C29 C34 C33 -176.4(4) . .
C30 C29 C34 C42 -179.9(4) . .
C27 C29 C34 C42 3.0(6) . .
C32 C33 C35 O7 2.6(7) . .
C34 C33 C35 O7 -176.5(5) . .
C32 C33 C35 C36 178.0(4) . .
C34 C33 C35 C36 -1.1(6) . .
O7 C35 C36 C37 -0.7(7) . .
C33 C35 C36 C37 -176.2(4) . .
O7 C35 C36 C41 176.3(5) . .
C33 C35 C36 C41 0.9(6) . .
C41 C36 C37 C38 -0.7(8) . .
C35 C36 C37 C38 176.5(5) . .
C36 C37 C38 C39 0.5(9) . .
C37 C38 C39 C40 0.1(9) . .
C38 C39 C40 C41 -0.4(8) . .
C39 C40 C41 C36 0.2(7) . .
C39 C40 C41 C42 -179.9(4) . .
C37 C36 C41 C40 0.3(7) . .
C35 C36 C41 C40 -176.8(4) . .
C37 C36 C41 C42 -179.6(4) . .
C35 C36 C41 C42 3.3(6) . .
C33 C34 C42 O8 -172.6(5) . .
C29 C34 C42 O8 8.0(7) . .
C33 C34 C42 C41 7.1(6) . .
C29 C34 C42 C41 -172.3(4) . .
C40 C41 C42 O8 -7.5(7) . .
C36 C41 C42 O8 172.4(5) . .
C40 C41 C42 C34 172.8(4) . .
C36 C41 C42 C34 -7.4(6) . .
O2 C1 O1 Cd1 -4.0(5) . .
C2 C1 O1 Cd1 173.0(4) . .
O6 Cd1 O1 C1 -6.5(5) 2_866 .
O5 Cd1 O1 C1 -179.8(3) . .
O2 Cd1 O1 C1 2.3(3) . .
O9 Cd1 O1 C1 -91.1(3) . .
O1W Cd1 O1 C1 95.6(3) . .
O6 Cd1 O1 C1 -178.3(3) . .
C22 Cd1 O1 C1 179.9(3) . .
O1 C1 O2 Cd1 4.3(5) . .
C2 C1 O2 Cd1 -172.7(4) . .
O6 Cd1 O2 C1 173.6(3) 2_866 .
O5 Cd1 O2 C1 -5.4(4) . .
O9 Cd1 O2 C1 89.0(3) . .
O1W Cd1 O2 C1 -88.0(3) . .
O1 Cd1 O2 C1 -2.3(3) . .
O6 Cd1 O2 C1 -179(38) . .
C22 Cd1 O2 C1 -9.9(6) . .
O6 C22 O5 Cd1 -3.7(5) . .
C23 C22 O5 Cd1 176.1(3) . .
O6 Cd1 O5 C22 4.3(4) 2_866 .
O2 Cd1 O5 C22 -176.9(3) . .
O9 Cd1 O5 C22 86.4(4) . .
O1W Cd1 O5 C22 -91.6(3) . .
O1 Cd1 O5 C22 -179.4(3) . .
O6 Cd1 O5 C22 1.9(3) . .
C1 Cd1 O5 C22 -179.5(3) . .
O5 C22 O6 Cd1 -176.5(14) . 2_866
C23 C22 O6 Cd1 4(2) . 2_866
Cd1 C22 O6 Cd1 -180(100) . 2_866
O5 C22 O6 Cd1 3.2(5) . .
C23 C22 O6 Cd1 -176.6(4) . .
O6 Cd1 O6 C22 -179.9(4) 2_866 .
O5 Cd1 O6 C22 -1.9(3) . .
O2 Cd1 O6 C22 172.7(8) . .
O9 Cd1 O6 C22 -94.8(3) . .
O1W Cd1 O6 C22 81.3(3) . .
O1 Cd1 O6 C22 -3.8(4) . .
C1 Cd1 O6 C22 -6.2(6) . .
O6 Cd1 O6 Cd1 0.0 2_866 2_866
O5 Cd1 O6 Cd1 178.0(3) . 2_866
O2 Cd1 O6 Cd1 -7.4(10) . 2_866
O9 Cd1 O6 Cd1 85.1(2) . 2_866
O1W Cd1 O6 Cd1 -98.74(18) . 2_866
O1 Cd1 O6 Cd1 176.09(15) . 2_866
C1 Cd1 O6 Cd1 173.7(3) . 2_866
C22 Cd1 O6 Cd1 179.9(4) . 2_866
O6 Cd1 O9 C45 173.0(13) 2_866 .
O5 Cd1 O9 C45 47.9(13) . .
O2 Cd1 O9 C45 -89.1(13) . .
O1W Cd1 O9 C45 65(2) . .
O1 Cd1 O9 C45 -34.4(13) . .
O6 Cd1 O9 C45 99.5(13) . .
C1 Cd1 O9 C45 -61.8(13) . .
C22 Cd1 O9 C45 73.5(13) . .
Cd1 O9 C45 N1 -169.3(18) . .
O9 C45 N1 C43 -178(3) . .
O9 C45 N1 C44 3(3) . .
