#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:54:47 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/56/7235628.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_7235628
loop_
_publ_author_name
'Ding, Jian-Gang'
'Yin, Chao'
'Zheng, Ling-Yun'
'Han, Shan-Shan'
'Li, Bao-Long'
'Wu, Bing'
_publ_section_title
;
 Tuning cadmium coordination architectures using
 1,4-bis(1,2,4-triazol-1-ylmethyl)benzene and sulfoisophthalate
;
_journal_issue                   47
_journal_name_full               'RSC Advances'
_journal_page_first              24594
_journal_paper_doi               10.1039/c4ra02291b
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C40 H54 Cd3 N12 O26 S2'
_chemical_formula_weight         1520.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                104.149(4)
_cell_angle_beta                 93.545(3)
_cell_angle_gamma                90.484(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0501(16)
_cell_length_b                   17.049(3)
_cell_length_c                   18.433(3)
_cell_measurement_reflns_used    12038
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3055.8(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_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      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27900
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7968
_exptl_absorpt_correction_T_min  0.4897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         12823
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0548
_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)+(0.0860P)²+2.6700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                10147
_reflns_number_total             12823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02291b2.cif
_cod_data_source_block           cdbbtzsip3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7235628
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.99337(3) 0.49298(2) 1.19960(2) 0.02734(11) Uani 1 1 d D . .
Cd2 Cd 0.46852(4) 0.47587(2) 0.70470(2) 0.03131(11) Uani 1 1 d D . .
Cd3 Cd 1.95674(4) -0.12158(2) 1.15525(3) 0.04219(13) Uani 1 1 d D . .
S1 S 0.44432(13) 0.75436(8) 1.09670(8) 0.0338(3) Uani 1 1 d . . .
S2 S -0.06049(15) 0.75139(9) 0.60437(8) 0.0385(3) Uani 1 1 d . . .
O1 O 0.8384(3) 0.5752(2) 1.1628(2) 0.0349(8) Uani 1 1 d . . .
O2 O 0.8764(4) 0.4793(2) 1.0641(2) 0.0462(10) Uani 1 1 d . . .
O3 O 0.5997(4) 0.4732(2) 0.8198(2) 0.0401(9) Uani 1 1 d . . .
O4 O 0.4262(4) 0.5504(3) 0.8270(2) 0.0450(10) Uani 1 1 d . . .
O5 O 0.4353(5) 0.7489(3) 1.1725(3) 0.0573(12) Uani 1 1 d . . .
O6 O 0.5237(4) 0.8227(2) 1.0897(3) 0.0556(12) Uani 1 1 d . . .
O7 O 0.3142(4) 0.7506(3) 1.0561(3) 0.0485(11) Uani 1 1 d . . .
O8 O 0.3101(4) 0.5516(2) 0.6644(2) 0.0406(9) Uani 1 1 d . . .
O9 O 0.3489(5) 0.4637(3) 0.5613(2) 0.0591(13) Uani 1 1 d . . .
O10 O 0.1107(4) 0.4853(2) 0.3186(2) 0.0395(9) Uani 1 1 d . . .
O11 O -0.0426(4) 0.5766(2) 0.3225(2) 0.0388(9) Uani 1 1 d . . .
O12 O -0.1065(10) 0.7314(5) 0.6684(5) 0.116(4) Uani 0.90 1 d P . .
O13 O -0.1600(8) 0.7680(5) 0.5542(5) 0.099(2) Uani 0.80 1 d P . .
O14 O 0.0328(10) 0.8162(5) 0.6219(5) 0.099(2) Uani 0.80 1 d P . .
O13' O 0.055(3) 0.7983(15) 0.6561(14) 0.099(2) Uani 0.30 1 d P . .
O14' O -0.169(4) 0.734(3) 0.644(2) 0.099(2) Uani 0.20 1 d P . .
O15 O 1.1529(4) 0.5814(2) 1.1849(2) 0.0398(9) Uani 1 1 d D . .
H1W H 1.2139(17) 0.5467(19) 1.189(3) 0.048 Uiso 1 1 d D . .
H2W H 1.126(3) 0.572(3) 1.1378(13) 0.048 Uiso 1 1 d D . .
O16 O 0.8234(3) 0.4051(2) 1.2103(2) 0.0361(8) Uani 1 1 d D . .
H3W H 0.783(5) 0.397(4) 1.2496(19) 0.043 Uiso 1 1 d D . .
H4W H 0.761(4) 0.403(4) 1.175(2) 0.043 Uiso 1 1 d D . .
O17 O 0.3026(4) 0.3800(3) 0.7146(2) 0.0454(10) Uani 1 1 d D . .
H5W H 0.262(3) 0.396(2) 0.678(2) 0.055 Uiso 1 1 d D . .
H6W H 0.364(3) 0.3458(11) 0.695(3) 0.055 Uiso 1 1 d D . .
O18 O 0.6268(4) 0.5625(3) 0.6843(3) 0.0474(10) Uani 1 1 d D . .
H7W H 0.677(3) 0.5196(15) 0.668(3) 0.057 Uiso 1 1 d D . .
H8W H 0.617(6) 0.585(3) 0.645(2) 0.057 Uiso 1 1 d D . .
O19 O 2.0935(5) -0.1537(4) 1.0537(4) 0.0800(19) Uani 1 1 d D . .
H9W H 2.154(3) -0.159(5) 1.0896(15) 0.096 Uiso 1 1 d D . .
H10W H 2.145(5) -0.148(5) 1.017(3) 0.096 Uiso 1 1 d D . .
O20 O 1.9441(6) -0.2514(3) 1.1615(4) 0.0842(19) Uani 1 1 d D . .
H11W H 1.984(8) -0.2381(15) 1.2072(19) 0.101 Uiso 1 1 d D . .
H12W H 1.997(6) -0.287(4) 1.135(3) 0.101 Uiso 1 1 d D . .
O21 O 1.8081(6) -0.0902(3) 1.2459(3) 0.0747(16) Uani 1 1 d D . .
H13W H 1.748(5) -0.124(4) 1.256(5) 0.090 Uiso 1 1 d D . .
H14W H 1.763(6) -0.054(4) 1.228(5) 0.090 Uiso 1 1 d D . .
O22 O 1.7875(4) -0.1519(3) 1.0623(3) 0.0602(12) Uani 1 1 d D . .
H15W H 1.785(6) -0.194(3) 1.021(3) 0.072 Uiso 1 1 d D . .
H16W H 1.711(4) -0.159(4) 1.081(3) 0.072 Uiso 1 1 d D . .
O23 O 1.3887(5) 0.3565(3) 1.4264(3) 0.0605(13) Uani 1 1 d D . .
H17W H 1.326(5) 0.319(3) 1.408(3) 0.073 Uiso 1 1 d D . .
H18W H 1.354(6) 0.389(3) 1.465(3) 0.073 Uiso 1 1 d D . .
O24 O 1.1070(4) 0.6407(3) 1.0619(2) 0.0475(10) Uani 1 1 d D . .
H19W H 1.161(4) 0.683(2) 1.066(3) 0.057 Uiso 1 1 d D . .
H20W H 1.137(6) 0.607(3) 1.021(2) 0.057 Uiso 1 1 d D . .
O25 O 0.6456(6) 0.7962(4) 0.2827(4) 0.0586(16) Uani 0.75 1 d P . .
O26 O 0.9880(9) 0.7423(5) 0.3095(6) 0.053(2) Uani 0.50 1 d P . .
O27 O 0.6074(9) 0.0177(5) 0.2159(6) 0.056(2) Uani 0.50 1 d P . .
O28 O 0.5089(18) 0.9779(11) 0.0660(11) 0.056(2) Uani 0.25 1 d P . .
N1 N 1.1956(5) 0.2626(3) 1.1494(3) 0.0372(10) Uani 1 1 d . A .
N2 N 1.1739(5) 0.2630(3) 1.0768(3) 0.0476(12) Uani 1 1 d . . .
N3 N 1.1043(4) 0.3778(3) 1.1513(2) 0.0313(9) Uani 1 1 d . A .
N4 N 1.8908(5) 0.1354(3) 1.1569(3) 0.0444(12) Uani 1 1 d . . .
N5 N 1.966(3) 0.1206(11) 1.1038(15) 0.070(6) Uani 0.41(4) 1 d P A 1
C11 C 2.002(3) 0.0442(11) 1.0974(14) 0.050(6) Uani 0.41(4) 1 d P A 1
H11 H 2.0627 0.0171 1.0634 0.060 Uiso 0.41(4) 1 calc PR A 1
N5' N 1.890(2) 0.1015(10) 1.0822(9) 0.067(6) Uani 0.59(4) 1 d P A 2
C11' C 1.920(3) 0.0260(12) 1.0793(9) 0.069(7) Uani 0.59(4) 1 d P A 2
H11' H 1.9251 -0.0135 1.0341 0.083 Uiso 0.59(4) 1 calc PR A 2
N6 N 1.9414(5) 0.0110(3) 1.1462(3) 0.0467(12) Uani 1 1 d . . .
N7 N 0.6632(5) 0.2804(3) 0.5522(3) 0.0419(11) Uani 1 1 d . . .
N8 N 0.7051(6) 0.2574(3) 0.6162(4) 0.0602(16) Uani 1 1 d . . .
N9 N 0.5840(4) 0.3690(3) 0.6440(3) 0.0368(10) Uani 1 1 d . . .
N10 N 0.3156(7) -0.0749(4) 0.3103(4) 0.0850(16) Uani 1 1 d D . .
N11 N 0.3635(7) -0.0451(4) 0.2524(4) 0.0850(16) Uani 1 1 d D . .
N12 N 0.1518(8) -0.0947(4) 0.2260(5) 0.103(3) Uani 1 1 d . . .
C1 C 1.4106(6) 0.2024(3) 1.1767(4) 0.0436(14) Uani 1 1 d . A .
C2 C 1.4863(9) 0.2189(5) 1.2453(4) 0.074(2) Uani 1 1 d . . .
H2A H 1.4447 0.2262 1.2907 0.088 Uiso 1 1 calc R . .
C3 C 1.6261(8) 0.2242(5) 1.2448(5) 0.073(2) Uani 1 1 d . A .
H3A H 1.6768 0.2348 1.2909 0.088 Uiso 1 1 calc R . .
C4 C 1.6900(6) 0.2149(4) 1.1822(4) 0.0501(16) Uani 1 1 d . . .
C5 C 1.6154(7) 0.2024(5) 1.1165(5) 0.071(2) Uani 1 1 d . A .
H5A H 1.6582 0.2002 1.0721 0.086 Uiso 1 1 calc R . .
C6 C 1.4778(7) 0.1929(5) 1.1128(4) 0.065(2) Uani 1 1 d . . .
H6A H 1.4300 0.1797 1.0658 0.078 Uiso 1 1 calc R A .
C7 C 1.2615(6) 0.1944(4) 1.1726(4) 0.0512(16) Uani 1 1 d . . .
H7A H 1.2333 0.1436 1.1366 0.061 Uiso 1 1 calc R A .
H7B H 1.2327 0.1919 1.2218 0.061 Uiso 1 1 calc R . .
C8 C 1.8392(7) 0.2177(4) 1.1830(5) 0.065(2) Uani 1 1 d . A .
H8A H 1.8670 0.2516 1.1504 0.077 Uiso 1 1 calc R . .
H8B H 1.8765 0.2420 1.2341 0.077 Uiso 1 1 calc R . .
C9 C 1.1195(6) 0.3346(4) 1.0813(3) 0.0419(13) Uani 1 1 d . . .
H9A H 1.0937 0.3535 1.0388 0.050 Uiso 1 1 calc R . .
C10 C 1.1528(5) 0.3305(3) 1.1938(3) 0.0350(12) Uani 1 1 d . . .
H10A H 1.1563 0.3429 1.2465 0.042 Uiso 1 1 calc R A .
C12 C 1.9063(8) 0.0772(4) 1.1912(4) 0.0600(19) Uani 1 1 d . A .
H12A H 1.8935 0.0827 1.2423 0.072 Uiso 1 1 calc R B 1
C13 C 0.6180(7) 0.1562(4) 0.4523(4) 0.0476(15) Uani 1 1 d . . .
C14 C 0.6845(7) 0.0845(4) 0.4327(4) 0.064(2) Uani 1 1 d . . .
H14A H 0.7782 0.0856 0.4359 0.077 Uiso 1 1 calc R . .
C15 C 0.6156(7) 0.0102(4) 0.4084(4) 0.0573(18) Uani 1 1 d . . .
H15A H 0.6630 -0.0380 0.3958 0.069 Uiso 1 1 calc R . .
C16 C 0.4772(6) 0.0077(4) 0.4028(3) 0.0446(14) Uani 1 1 d . . .
C17 C 0.4095(7) 0.0797(4) 0.4228(5) 0.0620(19) Uani 1 1 d . . .
H17A H 0.3158 0.0790 0.4196 0.074 Uiso 1 1 calc R . .
C18 C 0.4807(7) 0.1532(4) 0.4476(5) 0.0615(19) Uani 1 1 d . . .
H18A H 0.4339 0.2015 0.4613 0.074 Uiso 1 1 calc R . .
C19 C 0.6945(8) 0.2347(4) 0.4777(4) 0.065(2) Uani 1 1 d . . .
H19A H 0.7901 0.2240 0.4780 0.078 Uiso 1 1 calc R . .
H19B H 0.6746 0.2677 0.4418 0.078 Uiso 1 1 calc R . .
C20 C 0.4063(7) -0.0722(4) 0.3769(4) 0.0554(17) Uani 1 1 d . . .
H20A H 0.4717 -0.1150 0.3647 0.067 Uiso 1 1 calc R . .
H20B H 0.3550 -0.0823 0.4173 0.067 Uiso 1 1 calc R . .
C21 C 0.6529(7) 0.3118(4) 0.6682(4) 0.0508(16) Uani 1 1 d . . .
H21A H 0.6626 0.3113 0.7192 0.061 Uiso 1 1 calc R . .
C22 C 0.5933(5) 0.3466(3) 0.5707(3) 0.0394(12) Uani 1 1 d . . .
H22A H 0.5553 0.3741 0.5364 0.047 Uiso 1 1 calc R . .
C23 C 0.2624(9) -0.0576(6) 0.2019(6) 0.088(3) Uani 1 1 d . . .
H23 H 0.2632 -0.0437 0.1556 0.106 Uiso 1 1 calc R . .
C24 C 0.2073(8) -0.1050(5) 0.2827(5) 0.070(2) Uani 1 1 d . . .
H24 H 0.1641 -0.1388 0.3077 0.084 Uiso 1 1 calc R . .
C25 C 0.7023(5) 0.5709(3) 1.0521(3) 0.0255(10) Uani 1 1 d . . .
C26 C 0.6684(5) 0.5343(3) 0.9771(3) 0.0262(10) Uani 1 1 d . . .
H26A H 0.7152 0.4891 0.9524 0.031 Uiso 1 1 calc R . .
C27 C 0.5641(5) 0.5648(3) 0.9379(3) 0.0266(10) Uani 1 1 d . . .
C28 C 0.4941(5) 0.6302(3) 0.9746(3) 0.0306(11) Uani 1 1 d . . .
H28A H 0.4231 0.6499 0.9490 0.037 Uiso 1 1 calc R . .
C29 C 0.5286(5) 0.6673(3) 1.0501(3) 0.0280(10) Uani 1 1 d . . .
C30 C 0.6338(5) 0.6383(3) 1.0886(3) 0.0276(10) Uani 1 1 d . . .
H30A H 0.6581 0.6641 1.1389 0.033 Uiso 1 1 calc R . .
C31 C 0.8125(5) 0.5391(3) 1.0948(3) 0.0273(10) Uani 1 1 d . . .
C32 C 0.5276(5) 0.5270(3) 0.8565(3) 0.0292(10) Uani 1 1 d . . .
C33 C 0.1859(5) 0.5621(3) 0.5547(3) 0.0278(10) Uani 1 1 d . . .
C34 C 0.1619(5) 0.5345(3) 0.4766(3) 0.0259(10) Uani 1 1 d . . .
H34A H 0.2093 0.4906 0.4501 0.031 Uiso 1 1 calc R . .
C35 C 0.0691(5) 0.5716(3) 0.4384(3) 0.0262(10) Uani 1 1 d . . .
C36 C -0.0017(5) 0.6366(3) 0.4774(3) 0.0275(10) Uani 1 1 d . . .
H36A H -0.0656 0.6615 0.4517 0.033 Uiso 1 1 calc R . .
C37 C 0.0226(5) 0.6645(3) 0.5545(3) 0.0272(10) Uani 1 1 d . . .
C38 C 0.1146(5) 0.6269(3) 0.5930(3) 0.0291(10) Uani 1 1 d . . .
H38A H 0.1288 0.6453 0.6453 0.035 Uiso 1 1 calc R . .
C39 C 0.2888(5) 0.5220(3) 0.5955(3) 0.0312(11) Uani 1 1 d . . .
C40 C 0.0443(5) 0.5423(3) 0.3543(3) 0.0268(10) Uani 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'
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'
S S 0.1246 0.1234 '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
O15 Cd1 N3 96.84(15) . .
O15 Cd1 O1 87.95(14) . .
N3 Cd1 O1 139.89(14) . .
O15 Cd1 O16 177.07(13) . .
N3 Cd1 O16 84.47(14) . .
O1 Cd1 O16 89.37(13) . .
O15 Cd1 O11 90.29(14) . 1_656
N3 Cd1 O11 136.87(13) . 1_656
O1 Cd1 O11 82.62(12) . 1_656
O16 Cd1 O11 90.52(14) . 1_656
O15 Cd1 O10 89.27(14) . 1_656
N3 Cd1 O10 84.06(14) . 1_656
O1 Cd1 O10 135.95(13) . 1_656
O16 Cd1 O10 93.48(14) . 1_656
O11 Cd1 O10 53.44(12) 1_656 1_656
O15 Cd1 O2 93.91(14) . .
N3 Cd1 O2 88.00(14) . .
O1 Cd1 O2 51.90(12) . .
O16 Cd1 O2 83.50(14) . .
O11 Cd1 O2 134.03(11) 1_656 .
O10 Cd1 O2 171.75(12) 1_656 .
O8 Cd2 N9 132.28(15) . .
O8 Cd2 O18 89.14(15) . .
N9 Cd2 O18 90.45(16) . .
O8 Cd2 O4 85.89(13) . .
N9 Cd2 O4 141.44(15) . .
O18 Cd2 O4 96.30(16) . .
O8 Cd2 O17 90.07(15) . .
N9 Cd2 O17 86.40(16) . .
O18 Cd2 O17 174.96(16) . .
O4 Cd2 O17 88.61(15) . .
O8 Cd2 O3 138.99(13) . .
N9 Cd2 O3 88.61(14) . .
O18 Cd2 O3 87.23(15) . .
O4 Cd2 O3 54.05(12) . .
O17 Cd2 O3 96.61(14) . .
O8 Cd2 C32 111.94(15) . .
N9 Cd2 C32 115.78(16) . .
O18 Cd2 C32 90.28(16) . .
O4 Cd2 C32 26.80(13) . .
O17 Cd2 C32 94.62(15) . .
O3 Cd2 C32 27.36(13) . .
O20 Cd3 N12 94.4(2) . 1_756
O20 Cd3 O21 89.1(2) . .
N12 Cd3 O21 100.6(3) 1_756 .
O20 Cd3 O22 87.6(2) . .
N12 Cd3 O22 167.7(3) 1_756 .
O21 Cd3 O22 91.6(2) . .
O20 Cd3 N6 172.9(2) . .
N12 Cd3 N6 92.1(2) 1_756 .
O21 Cd3 N6 86.87(19) . .
O22 Cd3 N6 86.7(2) . .
O20 Cd3 O19 91.9(2) . .
N12 Cd3 O19 84.5(3) 1_756 .
O21 Cd3 O19 174.7(2) . .
O22 Cd3 O19 83.3(2) . .
N6 Cd3 O19 91.63(19) . .
O5 S1 O6 113.7(3) . .
O5 S1 O7 112.8(3) . .
O6 S1 O7 111.5(3) . .
O5 S1 C29 106.7(2) . .
O6 S1 C29 105.7(3) . .
O7 S1 C29 105.7(2) . .
O14' S2 O13' 113.3(19) . .
O14' S2 O14 130.5(17) . .
O14' S2 O13 84.1(15) . .
O13' S2 O13 136.9(10) . .
O14 S2 O13 108.2(5) . .
O13' S2 O12 87.0(12) . .
O14 S2 O12 113.0(6) . .
O13 S2 O12 115.3(6) . .
O14' S2 C37 114.9(15) . .
O13' S2 C37 101.3(8) . .
O14 S2 C37 107.3(4) . .
O13 S2 C37 106.3(3) . .
O12 S2 C37 106.3(3) . .
C31 O1 Cd1 101.7(3) . .
C31 O2 Cd1 85.0(3) . .
C32 O3 Cd2 90.0(3) . .
C32 O4 Cd2 93.8(3) . .
C39 O8 Cd2 106.6(3) . .
C40 O10 Cd1 91.1(3) . 1_454
C40 O11 Cd1 93.4(3) . 1_454
Cd1 O15 H1W 90.1(15) . .
Cd1 O15 H2W 88.9(15) . .
H1W O15 H2W 108(3) . .
Cd1 O16 H3W 133(4) . .
Cd1 O16 H4W 110(3) . .
H3W O16 H4W 107(3) . .
Cd2 O17 H5W 82.9(14) . .
Cd2 O17 H6W 81.8(14) . .
H5W O17 H6W 107(3) . .
Cd2 O18 H7W 87.8(14) . .
Cd2 O18 H8W 121(4) . .
H7W O18 H8W 104(3) . .
Cd3 O19 H9W 82.4(14) . .
Cd3 O19 H10W 161(6) . .
H9W O19 H10W 102(3) . .
Cd3 O20 H11W 90.1(15) . .
Cd3 O20 H12W 119(5) . .
H11W O20 H12W 105(3) . .
Cd3 O21 H13W 126(6) . .
Cd3 O21 H14W 98(6) . .
H13W O21 H14W 106(3) . .
Cd3 O22 H15W 126(5) . .
Cd3 O22 H16W 111(5) . .
H15W O22 H16W 102(3) . .
H17W O23 H18W 105(3) . .
H19W O24 H20W 100(3) . .
C10 N1 N2 110.9(5) . .
C10 N1 C7 127.5(5) . .
N2 N1 C7 121.6(5) . .
C9 N2 N1 102.0(5) . .
C10 N3 C9 103.7(4) . .
C10 N3 Cd1 122.3(4) . .
C9 N3 Cd1 133.2(3) . .
N5 N4 C12 106.4(10) . .
C12 N4 N5' 107.3(7) . .
N5 N4 C8 119.7(10) . .
C12 N4 C8 130.7(7) . .
N5' N4 C8 119.2(7) . .
N4 N5 C11 105.1(16) . .
N5 C11 N6 111.2(17) . .
N5 C11 C12 73.0(13) . .
N5 C11 H11 124.4 . .
N6 C11 H11 124.4 . .
C12 C11 H11 159.5 . .
C11' N5' N4 103.1(10) . .
N5' C11' N6 113.5(13) . .
N5' C11' H11' 123.2 . .
N6 C11' H11' 123.2 . .
C12 N6 C11' 102.9(8) . .
C12 N6 C11 98.1(9) . .
C12 N6 Cd3 133.7(5) . .
C11' N6 Cd3 119.3(9) . .
C11 N6 Cd3 126.2(9) . .
C22 N7 N8 109.1(5) . .
C22 N7 C19 128.5(6) . .
N8 N7 C19 122.4(5) . .
C21 N8 N7 102.2(5) . .
C22 N9 C21 102.6(5) . .
C22 N9 Cd2 125.0(4) . .
C21 N9 Cd2 132.3(4) . .
C24 N10 N11 102.3(7) . .
C24 N10 C20 139.1(8) . .
N11 N10 C20 118.0(7) . .
C23 N11 N10 103.3(7) . .
C24 N12 C23 96.5(8) . .
C24 N12 Cd3 141.7(8) . 1_354
C23 N12 Cd3 121.6(6) . 1_354
C6 C1 C2 117.6(6) . .
C6 C1 C7 120.7(6) . .
C2 C1 C7 121.7(6) . .
C1 C2 C3 118.5(7) . .
C1 C2 H2A 120.7 . .
C3 C2 H2A 120.7 . .
C4 C3 C2 123.2(7) . .
C4 C3 H3A 118.4 . .
C2 C3 H3A 118.4 . .
C3 C4 C5 117.7(7) . .
C3 C4 C8 122.1(7) . .
C5 C4 C8 120.2(7) . .
C4 C5 C6 121.8(7) . .
C4 C5 H5A 119.1 . .
C6 C5 H5A 119.1 . .
C1 C6 C5 120.9(7) . .
C1 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
N1 C7 C1 112.4(5) . .
N1 C7 H7A 109.1 . .
C1 C7 H7A 109.1 . .
N1 C7 H7B 109.1 . .
C1 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
N4 C8 C4 110.5(5) . .
N4 C8 H8A 109.5 . .
C4 C8 H8A 109.5 . .
N4 C8 H8B 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
N2 C9 N3 114.5(5) . .
N2 C9 H9A 122.7 . .
N3 C9 H9A 122.7 . .
N3 C10 N1 108.9(5) . .
N3 C10 H10A 125.6 . .
N1 C10 H10A 125.6 . .
N6 C12 N4 111.6(7) . .
N4 C12 C11 73.7(7) . .
N6 C12 H12A 124.2 . .
N4 C12 H12A 124.2 . .
C11 C12 H12A 155.6 . .
C14 C13 C18 118.3(6) . .
C14 C13 C19 120.2(6) . .
C18 C13 C19 121.5(6) . .
C13 C14 C15 121.4(6) . .
C13 C14 H14A 119.3 . .
C15 C14 H14A 119.3 . .
C16 C15 C14 120.0(6) . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C17 C16 C15 118.9(6) . .
C17 C16 C20 122.2(6) . .
C15 C16 C20 118.8(6) . .
C16 C17 C18 120.0(6) . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C13 C18 C17 121.3(6) . .
C13 C18 H18A 119.3 . .
C17 C18 H18A 119.3 . .
N7 C19 C13 112.9(5) . .
N7 C19 H19A 109.0 . .
C13 C19 H19A 109.0 . .
N7 C19 H19B 109.0 . .
C13 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
N10 C20 C16 111.2(5) . .
N10 C20 H20A 109.4 . .
C16 C20 H20A 109.4 . .
N10 C20 H20B 109.4 . .
C16 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
N8 C21 N9 115.3(6) . .
N8 C21 H21A 122.3 . .
N9 C21 H21A 122.3 . .
N7 C22 N9 110.7(5) . .
N7 C22 H22A 124.7 . .
N9 C22 H22A 124.7 . .
N11 C23 N12 111.5(9) . .
N11 C23 C24 74.2(6) . .
N11 C23 H23 124.2 . .
N12 C23 H23 124.2 . .
C24 C23 H23 161.3 . .
N12 C24 N10 125.1(10) . .
N10 C24 C23 79.9(6) . .
N12 C24 H24 117.5 . .
N10 C24 H24 117.5 . .
C23 C24 H24 160.8 . .
C26 C25 C30 120.0(4) . .
C26 C25 C31 121.0(4) . .
C30 C25 C31 119.0(4) . .
C25 C26 C27 120.2(4) . .
C25 C26 H26A 119.9 . .
C27 C26 H26A 119.9 . .
C28 C27 C26 119.7(5) . .
C28 C27 C32 119.2(4) . .
C26 C27 C32 121.1(4) . .
C27 C28 C29 120.0(4) . .
C27 C28 H28A 120.0 . .
C29 C28 H28A 120.0 . .
C30 C29 C28 120.3(4) . .
C30 C29 S1 119.2(4) . .
C28 C29 S1 120.4(4) . .
C25 C30 C29 119.7(4) . .
C25 C30 H30A 120.2 . .
C29 C30 H30A 120.2 . .
O2 C31 O1 121.1(4) . .
O2 C31 C25 121.0(5) . .
O1 C31 C25 117.9(4) . .
O4 C32 O3 121.6(5) . .
O4 C32 C27 118.3(5) . .
O3 C32 C27 120.1(4) . .
O4 C32 Cd2 59.4(3) . .
O3 C32 Cd2 62.7(3) . .
C27 C32 Cd2 173.0(3) . .
C38 C33 C34 119.0(4) . .
C38 C33 C39 121.0(5) . .
C34 C33 C39 120.0(4) . .
C35 C34 C33 120.5(5) . .
C35 C34 H34A 119.7 . .
C33 C34 H34A 119.7 . .
C34 C35 C36 120.0(4) . .
C34 C35 C40 120.4(4) . .
C36 C35 C40 119.6(4) . .
C37 C36 C35 119.7(4) . .
C37 C36 H36A 120.2 . .
C35 C36 H36A 120.2 . .
C38 C37 C36 120.4(5) . .
C38 C37 S2 119.4(4) . .
C36 C37 S2 120.1(4) . .
C33 C38 C37 120.4(5) . .
C33 C38 H38A 119.8 . .
C37 C38 H38A 119.8 . .
O9 C39 O8 122.5(5) . .
O9 C39 C33 120.4(5) . .
O8 C39 C33 117.1(5) . .
O11 C40 O10 122.1(5) . .
O11 C40 C35 118.0(4) . .
O10 C40 C35 119.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O15 2.265(4) .
Cd1 N3 2.280(4) .
Cd1 O1 2.285(3) .
Cd1 O16 2.312(4) .
Cd1 O11 2.414(4) 1_656
Cd1 O10 2.459(4) 1_656
Cd1 O2 2.650(4) .
Cd2 O8 2.261(4) .
Cd2 N9 2.263(4) .
Cd2 O18 2.271(4) .
Cd2 O4 2.367(4) .
Cd2 O17 2.372(4) .
Cd2 O3 2.438(4) .
Cd2 C32 2.744(5) .
Cd3 O20 2.246(5) .
Cd3 N12 2.265(7) 1_756
Cd3 O21 2.280(5) .
Cd3 O22 2.299(5) .
Cd3 N6 2.313(5) .
Cd3 O19 2.350(5) .
S1 O5 1.430(5) .
S1 O6 1.442(5) .
S1 O7 1.459(4) .
S1 C29 1.774(5) .
S2 O14' 1.41(5) .
S2 O13' 1.54(3) .
S2 O14 1.406(11) .
S2 O13 1.398(7) .
S2 O12 1.409(7) .
S2 C37 1.785(5) .
O1 C31 1.264(6) .
O2 C31 1.244(6) .
O3 C32 1.261(6) .
O4 C32 1.240(6) .
O8 C39 1.251(6) .
O9 C39 1.226(7) .
O10 C40 1.255(6) .
O10 Cd1 2.459(4) 1_454
O11 C40 1.250(6) .
O11 Cd1 2.414(4) 1_454
O15 H1W 0.869(19) .
O15 H2W 0.871(19) .
O16 H3W 0.892(19) .
O16 H4W 0.876(19) .
O17 H5W 0.876(19) .
O17 H6W 0.881(19) .
O18 H7W 0.891(19) .
O18 H8W 0.892(19) .
O19 H9W 0.896(19) .
O19 H10W 0.90(2) .
O20 H11W 0.89(2) .
O20 H12W 0.891(19) .
O21 H13W 0.88(2) .
O21 H14W 0.88(2) .
O22 H15W 0.91(2) .
O22 H16W 0.89(2) .
O23 H17W 0.89(2) .
O23 H18W 0.88(2) .
O24 H19W 0.886(19) .
O24 H20W 0.893(19) .
N1 C10 1.335(7) .
N1 N2 1.345(7) .
N1 C7 1.482(7) .
N2 C9 1.329(7) .
N3 C10 1.329(7) .
N3 C9 1.339(7) .
N4 N5 1.25(2) .
N4 C12 1.307(8) .
N4 N5' 1.356(17) .
N4 C8 1.478(8) .
N5 C11 1.33(3) .
C11 N6 1.348(17) .
C11 H11 0.9400 .
N5' C11' 1.312(18) .
C11' N6 1.325(15) .
C11' H11' 0.9400 .
N6 C12 1.292(8) .
N7 C22 1.319(7) .
N7 N8 1.375(8) .
N7 C19 1.458(8) .
N8 C21 1.300(8) .
N9 C22 1.322(7) .
N9 C21 1.346(7) .
N10 C24 1.224(9) .
N10 N11 1.397(9) .
N10 C20 1.474(9) .
N11 C23 1.314(10) .
N12 C24 1.206(10) .
N12 C23 1.421(12) .
N12 Cd3 2.265(7) 1_354
C1 C6 1.370(9) .
C1 C2 1.400(10) .
C1 C7 1.499(9) .
C2 C3 1.408(11) .
C2 H2A 0.9400 .
C3 C4 1.331(10) .
C3 H3A 0.9400 .
C4 C5 1.354(10) .
C4 C8 1.499(9) .
C5 C6 1.387(10) .
C5 H5A 0.9400 .
C6 H6A 0.9400 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 H9A 0.9400 .
C10 H10A 0.9400 .
C12 H12A 0.9400 .
C13 C14 1.377(9) .
C13 C18 1.378(9) .
C13 C19 1.495(8) .
C14 C15 1.398(9) .
C14 H14A 0.9400 .
C15 C16 1.388(9) .
C15 H15A 0.9400 .
C16 C17 1.388(9) .
C16 C20 1.489(8) .
C17 C18 1.398(9) .
C17 H17A 0.9400 .
C18 H18A 0.9400 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C21 H21A 0.9400 .
C22 H22A 0.9400 .
C23 H23 0.9400 .
C24 H24 0.9400 .
C25 C26 1.390(6) .
C25 C30 1.392(7) .
C25 C31 1.500(6) .
C26 C27 1.411(6) .
C26 H26A 0.9400 .
C27 C28 1.380(7) .
C27 C32 1.502(7) .
C28 C29 1.401(7) .
C28 H28A 0.9400 .
C29 C30 1.398(6) .
C30 H30A 0.9400 .
C33 C38 1.387(7) .
C33 C34 1.407(7) .
C33 C39 1.506(7) .
C34 C35 1.381(6) .
C34 H34A 0.9400 .
C35 C36 1.393(7) .
C35 C40 1.512(6) .
C36 C37 1.389(7) .
C36 H36A 0.9400 .
C37 C38 1.386(7) .
C38 H38A 0.9400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H1W O3 0.869(19) 1.918(19) 2.662(5) 143(2) 2_767
O15 H2W O24 0.871(19) 2.03(2) 2.715(6) 135(3) .
O16 H3W O8 0.892(19) 1.92(4) 2.692(6) 144(5) 2_667
O16 H4W O4 0.876(19) 2.05(4) 2.723(5) 133(5) 2_667
O17 H5W O11 0.876(19) 2.26(3) 2.811(5) 121(3) 2_566
O17 H6W N9 0.881(19) 2.52(2) 3.174(6) 131.1(17) .
O18 H7W O10 0.891(19) 2.14(3) 2.767(5) 127(3) 2_666
O18 H8W O23 0.892(19) 1.84(2) 2.728(6) 172(6) 2_767
O19 H9W N12 0.896(19) 2.49(4) 3.104(12) 126(3) 1_756
O19 H10W N5' 0.90(2) 2.17(4) 2.870(13) 134(5) 2_957
O19 H10W N5 0.90(2) 2.57(5) 3.11(3) 119(4) 2_957
O20 H11W O26 0.89(2) 1.99(3) 2.765(12) 145(5) 1_646
O20 H12W O24 0.891(19) 1.98(2) 2.865(8) 171(7) 1_645
O21 H13W O25 0.88(2) 1.88(2) 2.757(9) 170(7) 1_646
O21 H14W O27 0.88(2) 2.03(4) 2.861(10) 157(7) 1_656
O22 H15W N2 0.91(2) 1.97(3) 2.841(7) 162(6) 2_857
O22 H16W O6 0.89(2) 1.92(3) 2.780(6) 162(7) 1_645
O23 H17W O13 0.89(2) 2.46(3) 3.211(12) 142(4) 2_667
O23 H17W O12 0.89(2) 2.56(4) 3.373(13) 152(5) 2_667
O23 H18W O9 0.88(2) 1.92(3) 2.756(7) 158(6) 1_656
O24 H19W O7 0.886(19) 1.96(2) 2.814(6) 161(4) 1_655
O24 H20W O2 0.893(19) 1.87(3) 2.709(6) 155(5) 2_767
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
O15 Cd1 O1 C31 99.7(3) .
N3 Cd1 O1 C31 1.5(4) .
O16 Cd1 O1 C31 -79.1(3) .
O11 Cd1 O1 C31 -169.7(3) 1_656
O10 Cd1 O1 C31 -173.5(3) 1_656
O2 Cd1 O1 C31 3.1(3) .
O15 Cd1 O2 C31 -87.4(3) .
N3 Cd1 O2 C31 175.9(3) .
O1 Cd1 O2 C31 -3.1(3) .
O16 Cd1 O2 C31 91.2(3) .
O11 Cd1 O2 C31 6.8(4) 1_656
O8 Cd2 O3 C32 10.5(4) .
N9 Cd2 O3 C32 -173.5(3) .
O18 Cd2 O3 C32 96.0(3) .
O4 Cd2 O3 C32 -3.8(3) .
O17 Cd2 O3 C32 -87.3(3) .
O8 Cd2 O4 C32 -166.7(3) .
N9 Cd2 O4 C32 20.7(5) .
O18 Cd2 O4 C32 -78.0(3) .
O17 Cd2 O4 C32 103.1(3) .
O3 Cd2 O4 C32 3.9(3) .
N9 Cd2 O8 C39 1.8(4) .
O18 Cd2 O8 C39 91.6(4) .
O4 Cd2 O8 C39 -172.0(4) .
O17 Cd2 O8 C39 -83.4(4) .
O3 Cd2 O8 C39 176.4(3) .
C32 Cd2 O8 C39 -178.4(3) .
C10 N1 N2 C9 1.3(7) .
C7 N1 N2 C9 -177.5(5) .
O15 Cd1 N3 C10 109.9(4) .
O1 Cd1 N3 C10 -155.1(4) .
O16 Cd1 N3 C10 -72.7(4) .
O11 Cd1 N3 C10 12.2(5) 1_656
O10 Cd1 N3 C10 21.4(4) 1_656
O2 Cd1 N3 C10 -156.3(4) .
O15 Cd1 N3 C9 -82.3(5) .
O1 Cd1 N3 C9 12.7(6) .
O16 Cd1 N3 C9 95.1(5) .
O11 Cd1 N3 C9 180.0(5) 1_656
O10 Cd1 N3 C9 -170.8(5) 1_656
O2 Cd1 N3 C9 11.5(5) .
C12 N4 N5 C11 13.7(19) .
N5' N4 N5 C11 -83.7(19) .
C8 N4 N5 C11 175.7(12) .
N4 N5 C11 N6 3(2) .
N4 N5 C11 C12 -9.0(13) .
C12 N4 N5' C11' -6.5(15) .
C8 N4 N5' C11' -169.7(12) .
N4 N5' C11' N6 -1.3(19) .
N5' C11' N6 C12 8(2) .
N5' C11' N6 C11 -79(3) .
N5' C11' N6 Cd3 168.8(11) .
N5 C11 N6 C12 -18.0(19) .
N5 C11 N6 C11' 82(2) .
C12 C11 N6 C11' 100.5(16) .
N5 C11 N6 Cd3 176.1(12) .
C12 C11 N6 Cd3 -165.9(14) .
N12 Cd3 N6 C12 -78.0(7) 1_756
O21 Cd3 N6 C12 22.4(7) .
O22 Cd3 N6 C12 114.2(7) .
O19 Cd3 N6 C12 -162.6(7) .
N12 Cd3 N6 C11' 128.9(16) 1_756
O21 Cd3 N6 C11' -130.6(15) .
O22 Cd3 N6 C11' -38.8(15) .
O19 Cd3 N6 C11' 44.4(15) .
N12 Cd3 N6 C11 82.4(18) 1_756
O21 Cd3 N6 C11 -177.1(18) .
O22 Cd3 N6 C11 -85.3(18) .
O19 Cd3 N6 C11 -2.1(18) .
C22 N7 N8 C21 1.5(7) .
C19 N7 N8 C21 -177.9(6) .
O8 Cd2 N9 C22 15.8(6) .
O18 Cd2 N9 C22 -73.4(5) .
O4 Cd2 N9 C22 -174.2(4) .
O17 Cd2 N9 C22 102.6(5) .
O3 Cd2 N9 C22 -160.7(5) .
C32 Cd2 N9 C22 -164.0(4) .
O8 Cd2 N9 C21 -161.1(5) .
O18 Cd2 N9 C21 109.7(6) .
O4 Cd2 N9 C21 9.0(7) .
O17 Cd2 N9 C21 -74.2(6) .
O3 Cd2 N9 C21 22.5(6) .
C32 Cd2 N9 C21 19.2(6) .
C24 N10 N11 C23 6.0(10) .
C20 N10 N11 C23 178.6(8) .
C6 C1 C2 C3 -0.4(11) .
C7 C1 C2 C3 178.9(7) .
C1 C2 C3 C4 0.5(13) .
C2 C3 C4 C5 2.2(12) .
C2 C3 C4 C8 -177.6(7) .
C3 C4 C5 C6 -5.2(12) .
C8 C4 C5 C6 174.7(7) .
C2 C1 C6 C5 -2.5(11) .
C7 C1 C6 C5 178.2(7) .
C4 C5 C6 C1 5.4(12) .
C10 N1 C7 C1 -93.8(7) .
N2 N1 C7 C1 84.8(7) .
C6 C1 C7 N1 -70.4(8) .
C2 C1 C7 N1 110.3(7) .
N5 N4 C8 C4 125.6(18) .
C12 N4 C8 C4 -77.4(10) .
N5' N4 C8 C4 81.2(15) .
C3 C4 C8 N4 104.7(8) .
C5 C4 C8 N4 -75.2(9) .
N1 N2 C9 N3 -0.9(7) .
C10 N3 C9 N2 0.2(7) .
Cd1 N3 C9 N2 -169.2(4) .
C9 N3 C10 N1 0.6(6) .
Cd1 N3 C10 N1 171.5(3) .
N2 N1 C10 N3 -1.2(7) .
C7 N1 C10 N3 177.5(5) .
C11' N6 C12 N4 -12.7(17) .
C11 N6 C12 N4 27.1(16) .
Cd3 N6 C12 N4 -168.7(4) .
C11' N6 C12 C11 -39.7(9) .
Cd3 N6 C12 C11 164.2(16) .
N5 N4 C12 N6 -27.7(17) .
N5' N4 C12 N6 12.5(14) .
C8 N4 C12 N6 173.1(6) .
N5 N4 C12 C11 -9.2(12) .
N5' N4 C12 C11 31.0(10) .
C8 N4 C12 C11 -168.4(11) .
N5 C11 C12 N6 162.5(18) .
N5 C11 C12 N4 8.6(12) .
N6 C11 C12 N4 -153.8(15) .
C18 C13 C14 C15 0.2(12) .
C19 C13 C14 C15 -179.6(7) .
C13 C14 C15 C16 0.6(12) .
C14 C15 C16 C17 -1.0(11) .
C14 C15 C16 C20 -179.8(7) .
C15 C16 C17 C18 0.5(11) .
C20 C16 C17 C18 179.3(7) .
C14 C13 C18 C17 -0.8(11) .
C19 C13 C18 C17 179.1(7) .
C16 C17 C18 C13 0.4(12) .
C22 N7 C19 C13 -107.1(8) .
N8 N7 C19 C13 72.2(8) .
C14 C13 C19 N7 -122.3(7) .
C18 C13 C19 N7 57.8(10) .
C24 N10 C20 C16 -145.7(11) .
N11 N10 C20 C16 45.5(10) .
C17 C16 C20 N10 58.0(10) .
C15 C16 C20 N10 -123.2(7) .
N7 N8 C21 N9 -1.6(8) .
C22 N9 C21 N8 1.1(8) .
Cd2 N9 C21 N8 178.4(5) .
N8 N7 C22 N9 -1.0(7) .
C19 N7 C22 N9 178.4(5) .
C21 N9 C22 N7 0.0(6) .
Cd2 N9 C22 N7 -177.6(3) .
N10 N11 C23 N12 -0.1(11) .
N10 N11 C23 C24 -3.8(6) .
C24 N12 C23 N11 -5.9(11) .
Cd3 N12 C23 N11 177.9(6) 1_354
Cd3 N12 C23 C24 -176.3(11) 1_354
C23 N12 C24 N10 12.0(13) .
Cd3 N12 C24 N10 -173.1(8) 1_354
Cd3 N12 C24 C23 174.9(16) 1_354
N11 N10 C24 N12 -12.7(13) .
C20 N10 C24 N12 177.4(10) .
N11 N10 C24 C23 -4.0(6) .
C20 N10 C24 C23 -173.9(12) .
N11 C23 C24 N12 174.3(11) .
N11 C23 C24 N10 4.3(7) .
N12 C23 C24 N10 -170.0(11) .
C30 C25 C26 C27 -0.4(7) .
C31 C25 C26 C27 179.7(4) .
C25 C26 C27 C28 -1.2(7) .
C25 C26 C27 C32 178.9(4) .
C26 C27 C28 C29 1.5(8) .
C32 C27 C28 C29 -178.6(4) .
C27 C28 C29 C30 -0.1(8) .
C27 C28 C29 S1 177.1(4) .
O5 S1 C29 C30 -37.8(5) .
O6 S1 C29 C30 83.5(5) .
O7 S1 C29 C30 -158.1(4) .
O5 S1 C29 C28 144.9(4) .
O6 S1 C29 C28 -93.7(5) .
O7 S1 C29 C28 24.7(5) .
C26 C25 C30 C29 1.8(7) .
C31 C25 C30 C29 -178.3(4) .
C28 C29 C30 C25 -1.5(8) .
S1 C29 C30 C25 -178.8(4) .
Cd1 O2 C31 O1 5.2(5) .
Cd1 O2 C31 C25 -175.0(4) .
Cd1 O1 C31 O2 -6.1(6) .
Cd1 O1 C31 C25 174.0(4) .
C26 C25 C31 O2 0.1(8) .
C30 C25 C31 O2 -179.7(5) .
C26 C25 C31 O1 180.0(5) .
C30 C25 C31 O1 0.1(7) .
Cd2 O4 C32 O3 -7.2(6) .
Cd2 O4 C32 C27 172.5(4) .
Cd2 O3 C32 O4 7.0(5) .
Cd2 O3 C32 C27 -172.7(4) .
C28 C27 C32 O4 -7.7(7) .
C26 C27 C32 O4 172.2(5) .
C28 C27 C32 O3 172.0(5) .
C26 C27 C32 O3 -8.1(7) .
O8 Cd2 C32 O4 14.3(4) .
N9 Cd2 C32 O4 -165.9(3) .
O18 Cd2 C32 O4 103.5(3) .
O17 Cd2 C32 O4 -77.6(3) .
O3 Cd2 C32 O4 -173.1(5) .
O8 Cd2 C32 O3 -172.6(3) .
N9 Cd2 C32 O3 7.2(4) .
O18 Cd2 C32 O3 -83.4(3) .
O4 Cd2 C32 O3 173.1(5) .
O17 Cd2 C32 O3 95.5(3) .
C38 C33 C34 C35 0.2(7) .
C39 C33 C34 C35 -179.1(4) .
C33 C34 C35 C36 -0.1(7) .
C33 C34 C35 C40 179.5(4) .
C34 C35 C36 C37 0.7(7) .
C40 C35 C36 C37 -178.9(4) .
C35 C36 C37 C38 -1.4(7) .
C35 C36 C37 S2 176.4(4) .
O14' S2 C37 C38 -80.2(17) .
O13' S2 C37 C38 42.3(12) .
O14 S2 C37 C38 73.2(6) .
O13 S2 C37 C38 -171.2(6) .
O12 S2 C37 C38 -47.9(7) .
O14' S2 C37 C36 101.9(17) .
O13' S2 C37 C36 -135.6(12) .
O14 S2 C37 C36 -104.7(6) .
O13 S2 C37 C36 10.9(6) .
O12 S2 C37 C36 134.2(6) .
C34 C33 C38 C37 -1.0(7) .
C39 C33 C38 C37 178.4(5) .
C36 C37 C38 C33 1.6(7) .
S2 C37 C38 C33 -176.3(4) .
Cd2 O8 C39 O9 -0.8(7) .
Cd2 O8 C39 C33 -180.0(3) .
C38 C33 C39 O9 178.3(5) .
C34 C33 C39 O9 -2.4(8) .
C38 C33 C39 O8 -2.5(7) .
C34 C33 C39 O8 176.8(5) .
Cd1 O11 C40 O10 0.0(5) 1_454
Cd1 O11 C40 C35 179.6(4) 1_454
Cd1 O10 C40 O11 0.0(5) 1_454
Cd1 O10 C40 C35 -179.6(4) 1_454
C34 C35 C40 O11 178.6(4) .
C36 C35 C40 O11 -1.8(7) .
C34 C35 C40 O10 -1.8(7) .
C36 C35 C40 O10 177.8(5) .
