#------------------------------------------------------------------------------
#$Date: 2021-04-15 11:47:04 +0200 (jue 15 de abr de 2021) $
#$Revision: 264208 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/18/1561831.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_1561831
loop_
_publ_author_name
'Sanda, Suresh'
'Biswas, Soumava'
'Parshamoni, Srinivasulu'
'Konar, Sanjit'
_publ_section_title
;
 Unraveling the multi-functional behavior in a series of Metal Organic
 Frameworks
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              103
_journal_page_last               111
_journal_paper_doi               10.1016/j.jssc.2015.05.012
_journal_volume                  229
_journal_year                    2015
_chemical_formula_moiety         'C44 H25 Cd2 N4 O10 S4, C10 H8 N2 S2'
_chemical_formula_sum            'C54 H33 Cd2 N6 O10 S6'
_chemical_formula_weight         1343.11
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.187(6)
_cell_angle_beta                 92.184(6)
_cell_angle_gamma                105.724(5)
_cell_formula_units_Z            2
_cell_length_a                   12.219(5)
_cell_length_b                   12.815(6)
_cell_length_c                   20.585(8)
_cell_measurement_reflns_used    2291
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.81
_cell_volume                     3083(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0077
_diffrn_reflns_av_sigmaI/netI    0.0078
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28220
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         14110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0656
_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)+(0.0157P)²+24.2940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                14039
_reflns_number_total             14112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mmc6.cif
_cod_data_source_block           Compound3
_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 built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561831
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 0.29108(3) 0.68231(3) 0.236293(17) 0.02626(9) Uani 1 1 d . . .
Cd2 Cd 0.77683(4) 1.54427(4) 0.28985(2) 0.04086(11) Uani 1 1 d . . .
S1 S 0.54351(15) 1.17446(13) 0.50112(8) 0.0467(4) Uani 1 1 d . . .
S2 S 0.37210(15) 1.11449(14) 0.48035(9) 0.0498(4) Uani 1 1 d . . .
S4 S -0.06677(12) 0.11714(12) 0.07024(7) 0.0386(3) Uani 1 1 d . . .
S3 S 0.06972(12) 0.20991(12) 0.02796(7) 0.0380(3) Uani 1 1 d . . .
O5 O 0.4614(4) 0.7925(4) 0.1916(2) 0.0473(10) Uani 1 1 d . . .
O6 O 0.2953(3) 0.7706(3) 0.13998(19) 0.0370(8) Uani 1 1 d . . .
O7 O 0.2590(4) 0.5736(4) 0.3329(2) 0.0541(11) Uani 1 1 d . . .
O8 O 0.4322(4) 0.6316(4) 0.2995(2) 0.0441(9) Uani 1 1 d . . .
O1 O 0.7619(3) 1.4235(3) 0.18712(19) 0.0351(8) Uani 1 1 d . . .
O2 O 0.8688(6) 1.5969(4) 0.1983(3) 0.0778(19) Uani 1 1 d . . .
O3 O 0.7947(5) 1.7294(4) 0.3248(3) 0.0642(14) Uani 1 1 d . . .
O4 O 0.8855(4) 1.6537(4) 0.3875(3) 0.0695(16) Uani 1 1 d . . .
N1 N 0.6890(4) 1.4184(4) 0.3568(2) 0.0388(10) Uani 1 1 d . . .
N4 N 0.3233(4) 0.8292(4) 0.3178(2) 0.0365(10) Uani 1 1 d . . .
N5 N 0.2252(5) 0.5189(4) 0.1704(2) 0.0434(12) Uani 1 1 d . . .
N6 N 0.0474(5) -0.1484(4) 0.1686(3) 0.0535(14) Uani 1 1 d . . .
O10 O 0.5962(4) 1.5412(3) 0.2450(2) 0.0453(10) Uani 1 1 d . . .
O9 O 0.1043(3) 0.6955(3) 0.23915(19) 0.0378(8) Uani 1 1 d . . .
C26 C 0.7099(5) 1.3266(5) 0.4515(3) 0.0411(13) Uani 1 1 d . . .
H1 H 0.7557 1.3142 0.4854 0.049 Uiso 1 1 calc R . .
C27 C 0.5942(5) 1.2688(4) 0.4432(3) 0.0360(11) Uani 1 1 d . . .
C28 C 0.5233(5) 1.2886(4) 0.3933(3) 0.0318(10) Uani 1 1 d . . .
H3 H 0.4453 1.2552 0.3877 0.038 Uiso 1 1 calc R . .
C29 C 0.5841(4) 1.3662(4) 0.3513(2) 0.0286(10) Uani 1 1 d . . .
H4 H 0.5414 1.3795 0.3162 0.034 Uiso 1 1 calc R . .
C25 C 0.7532(6) 1.3985(5) 0.4111(3) 0.0444(14) Uani 1 1 d . . .
H5 H 0.8293 1.4382 0.4183 0.053 Uiso 1 1 calc R . .
C13 C 0.3947(5) 0.8114(4) 0.1454(3) 0.0347(11) Uani 1 1 d . . .
C14 C 0.4514(5) 0.8921(4) 0.0962(2) 0.0312(10) Uani 1 1 d . . .
C15 C 0.5614(4) 0.9648(4) 0.1115(3) 0.0348(11) Uani 1 1 d . . .
H8 H 0.6023 0.9631 0.1502 0.042 Uiso 1 1 calc R . .
C16 C 0.6051(5) 1.0357(4) 0.0694(3) 0.0339(11) Uani 1 1 d . . .
H9 H 0.6737 1.0873 0.0826 0.041 Uiso 1 1 calc R . .
C17 C 0.5584(4) 1.0394(4) 0.0088(3) 0.0332(11) Uani 1 1 d . . .
C18 C 0.3947(5) 0.8888(4) 0.0373(3) 0.0355(12) Uani 1 1 d . . .
H12 H 0.3241 0.8384 0.0274 0.043 Uiso 1 1 calc R . .
C39 C 0.2660(5) 0.5006(4) 0.1103(3) 0.0361(11) Uani 1 1 d . . .
H17 H 0.3246 0.5561 0.0972 0.043 Uiso 1 1 calc R . .
C38 C 0.2265(5) 0.4049(5) 0.0672(3) 0.0383(12) Uani 1 1 d . . .
H18 H 0.2610 0.3938 0.0286 0.046 Uiso 1 1 calc R . .
C37 C 0.1322(5) 0.3279(5) 0.0861(3) 0.0417(14) Uani 1 1 d . . .
C36 C 0.0874(6) 0.3451(5) 0.1475(3) 0.0473(14) Uani 1 1 d . . .
H20 H 0.0272 0.2919 0.1613 0.057 Uiso 1 1 calc R . .
C35 C 0.1331(6) 0.4391(5) 0.1857(3) 0.0468(14) Uani 1 1 d . . .
H21 H 0.1000 0.4505 0.2247 0.056 Uiso 1 1 calc R . .
C43 C 0.1185(7) -0.0832(6) 0.1304(3) 0.0526(16) Uani 1 1 d . . .
H22 H 0.1889 -0.0951 0.1228 0.063 Uiso 1 1 calc R . .
C44 C 0.0879(5) 0.0028(5) 0.1018(3) 0.0388(12) Uani 1 1 d . . .
H23 H 0.1400 0.0496 0.0784 0.047 Uiso 1 1 calc R . .
C40 C -0.0183(4) 0.0163(4) 0.1088(3) 0.0317(11) Uani 1 1 d . . .
C41 C -0.0871(6) -0.0479(6) 0.1447(4) 0.0575(18) Uani 1 1 d . . .
H25 H -0.1602 -0.0409 0.1497 0.069 Uiso 1 1 calc R . .
C19 C 0.3655(7) 0.5862(5) 0.3357(4) 0.0545(17) Uani 1 1 d . . .
C33 C 0.4518(5) 0.9928(5) 0.3789(3) 0.0401(12) Uani 1 1 d . . .
H29 H 0.5241 1.0414 0.3858 0.048 Uiso 1 1 calc R . .
C34 C 0.4260(4) 0.9037(4) 0.3302(2) 0.0300(10) Uani 1 1 d . . .
H30 H 0.4844 0.8952 0.3044 0.036 Uiso 1 1 calc R . .
C32 C 0.3595(6) 1.0035(4) 0.4168(3) 0.0398(13) Uani 1 1 d . . .
C31 C 0.2581(5) 0.9309(5) 0.4095(3) 0.0421(13) Uani 1 1 d . . .
H32 H 0.1998 0.9361 0.4363 0.051 Uiso 1 1 calc R . .
C8 C 0.8766(5) 1.4855(5) 0.0986(3) 0.0374(12) Uani 1 1 d . . .
C9 C 0.9780(4) 1.5662(4) 0.0797(3) 0.0306(10) Uani 1 1 d . . .
H34 H 1.0106 1.6292 0.1076 0.037 Uiso 1 1 calc R . .
C10 C 1.0277(5) 1.5487(4) 0.0184(2) 0.0344(11) Uani 1 1 d . . .
C12 C 1.1224(4) 1.6312(4) -0.0008(3) 0.0316(10) Uani 1 1 d . . .
C11 C 0.8355(4) 1.3853(4) 0.0591(2) 0.0270(9) Uani 1 1 d . . .
C7 C 0.8324(6) 1.5018(5) 0.1649(3) 0.0470(15) Uani 1 1 d . . .
C20 C 0.4024(9) 0.5434(7) 0.4019(3) 0.073(3) Uani 1 1 d . . .
C1 C 0.8641(6) 1.7343(5) 0.3738(3) 0.0469(14) Uani 1 1 d . . .
C2 C 0.9023(5) 1.8421(5) 0.4163(3) 0.0406(12) Uani 1 1 d . . .
C6 C 0.8736(6) 1.9352(5) 0.3955(3) 0.0501(15) Uani 1 1 d . . .
H62 H 0.8299 1.9286 0.3566 0.060 Uiso 1 1 calc R . .
C3 C 0.9595(8) 1.8483(5) 0.4721(3) 0.067(2) Uani 1 1 d . . .
H63 H 0.9661 1.7844 0.4880 0.081 Uiso 1 1 calc R . .
C42 C -0.0515(8) -0.1269(7) 0.1755(5) 0.073(2) Uani 1 1 d . . .
H64 H -0.1011 -0.1673 0.2030 0.088 Uiso 1 1 calc R . .
C30 C 0.2426(5) 0.8422(5) 0.3572(3) 0.0383(12) Uani 1 1 d . . .
H65 H 0.1716 0.7913 0.3509 0.046 Uiso 1 1 calc R . .
C22 C 0.5401(6) 0.5362(5) 0.4896(3) 0.0502(15) Uani 1 1 d . . .
C24 C 0.6479(9) 0.5849(9) 0.5122(5) 0.089(3) Uani 1 1 d . . .
H91 H 0.6991 0.6408 0.4942 0.107 Uiso 1 1 calc R . .
C5 C 0.9098(6) 2.0343(6) 0.4323(3) 0.0480(15) Uani 1 1 d . . .
C4 C 1.0137(6) 1.9534(5) 0.5105(4) 0.0544(17) Uani 1 1 d . . .
C21 C 0.3302(11) 0.4644(9) 0.4315(4) 0.093(4) Uani 1 1 d . . .
H107 H 0.2564 0.4392 0.4123 0.112 Uiso 1 1 calc R . .
S5 S 0.52649(15) 0.23738(15) 0.18911(9) 0.0513(4) Uani 1 1 d . . .
S6 S 0.41150(16) 0.10187(15) 0.21063(9) 0.0528(4) Uani 1 1 d . . .
N7 N 0.1260(8) 0.1986(8) 0.3128(5) 0.100(3) Uani 1 1 d . . .
N8 N 0.4457(8) 0.3145(7) -0.0162(4) 0.077(2) Uani 1 1 d . . .
C45 C 0.3069(5) 0.1494(5) 0.2507(4) 0.0477(15) Uani 1 1 d . . .
C46 C 0.2163(9) 0.0689(7) 0.2746(4) 0.078(3) Uani 1 1 d . . .
H85 H 0.2160 -0.0040 0.2696 0.093 Uiso 1 1 calc R . .
C49 C 0.2949(5) 0.2535(5) 0.2577(3) 0.0440(14) Uani 1 1 d . . .
H86 H 0.3464 0.3075 0.2384 0.053 Uiso 1 1 calc R . .
C48 C 0.2161(8) 0.2799(7) 0.2896(4) 0.066(2) Uani 1 1 d . . .
H87 H 0.2180 0.3529 0.2977 0.079 Uiso 1 1 calc R . .
C54 C 0.3874(6) 0.1897(6) 0.0708(3) 0.0509(16) Uani 1 1 d . . .
H88 H 0.3369 0.1287 0.0846 0.061 Uiso 1 1 calc R . .
C50 C 0.4789(5) 0.2591(4) 0.1106(3) 0.0329(11) Uani 1 1 d . . .
C51 C 0.5391(7) 0.3534(6) 0.0878(4) 0.062(2) Uani 1 1 d . . .
H101 H 0.5951 0.4028 0.1156 0.075 Uiso 1 1 calc R . .
C52 C 0.5199(12) 0.3784(9) 0.0242(5) 0.102(4) Uani 1 1 d . . .
H102 H 0.5629 0.4440 0.0114 0.123 Uiso 1 1 calc R . .
C53 C 0.3806(8) 0.2221(8) 0.0089(4) 0.072(2) Uani 1 1 d . . .
H104 H 0.3245 0.1755 -0.0201 0.086 Uiso 1 1 calc R . .
C47 C 0.1308(6) 0.0989(6) 0.3046(4) 0.0572(17) Uani 1 1 d . . .
H105 H 0.0729 0.0451 0.3198 0.069 Uiso 1 1 calc R . .
C23 C 0.5309(13) 0.5939(11) 0.4231(5) 0.134(6) Uani 1 1 d . . .
H520 H 0.5868 0.6433 0.4033 0.161 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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
N5 Cd1 O9 89.37(18) . .
N5 Cd1 N4 166.67(18) . .
O9 Cd1 N4 81.87(15) . .
N5 Cd1 O6 87.32(15) . .
O9 Cd1 O6 84.75(13) . .
N4 Cd1 O6 101.77(15) . .
N5 Cd1 O8 96.86(17) . .
O9 Cd1 O8 141.48(14) . .
N4 Cd1 O8 84.06(15) . .
O6 Cd1 O8 133.34(15) . .
N5 Cd1 O5 108.75(17) . .
O9 Cd1 O5 132.66(14) . .
N4 Cd1 O5 84.55(16) . .
O6 Cd1 O5 54.19(14) . .
O8 Cd1 O5 80.94(16) . .
N5 Cd1 O7 87.47(16) . .
O9 Cd1 O7 89.19(15) . .
N4 Cd1 O7 82.40(16) . .
O6 Cd1 O7 172.05(15) . .
O8 Cd1 O7 53.40(16) . .
O5 Cd1 O7 133.45(16) . .
N5 Cd1 C13 99.22(17) . .
O9 Cd1 C13 107.34(15) . .
N4 Cd1 C13 93.00(16) . .
O6 Cd1 C13 25.56(15) . .
O8 Cd1 C13 109.05(16) . .
O5 Cd1 C13 28.67(15) . .
O7 Cd1 C13 162.12(17) . .
N5 Cd1 C19 93.00(18) . .
O9 Cd1 C19 116.2(2) . .
N4 Cd1 C19 82.01(18) . .
O6 Cd1 C19 159.0(2) . .
O8 Cd1 C19 25.9(2) . .
O5 Cd1 C19 106.4(2) . .
O7 Cd1 C19 27.5(2) . .
C13 Cd1 C19 134.8(2) . .
N1 Cd2 O2 153.71(17) . .
N1 Cd2 O10 88.58(17) . .
O2 Cd2 O10 94.5(2) . .
N1 Cd2 O3 117.05(19) . .
O2 Cd2 O3 89.23(19) . .
O10 Cd2 O3 85.33(17) . .
N1 Cd2 O4 87.96(18) . .
O2 Cd2 O4 109.7(2) . .
O10 Cd2 O4 129.16(17) . .
O3 Cd2 O4 52.37(17) . .
N1 Cd2 O1 99.60(15) . .
O2 Cd2 O1 55.82(15) . .
O10 Cd2 O1 78.44(14) . .
O3 Cd2 O1 139.43(16) . .
O4 Cd2 O1 151.84(17) . .
N1 Cd2 C7 126.39(18) . .
O2 Cd2 C7 28.28(17) . .
O10 Cd2 C7 87.03(19) . .
O3 Cd2 C7 115.76(19) . .
O4 Cd2 C7 133.1(2) . .
O1 Cd2 C7 27.58(15) . .
C27 S1 S2 106.3(2) . .
C32 S2 S1 103.8(2) . .
C40 S4 S3 106.89(19) . .
C37 S3 S4 106.3(2) . .
C13 O5 Cd1 87.9(3) . .
C13 O6 Cd1 94.7(4) . .
C19 O7 Cd1 85.8(4) . .
C19 O8 Cd1 93.5(4) . .
C7 O1 Cd2 87.5(3) . .
C7 O2 Cd2 95.0(4) . .
C1 O3 Cd2 94.9(4) . .
C1 O4 Cd2 92.9(4) . .
C29 N1 C25 115.7(5) . .
C29 N1 Cd2 125.2(4) . .
C25 N1 Cd2 119.0(4) . .
C30 N4 C34 115.4(5) . .
C30 N4 Cd1 122.1(4) . .
C34 N4 Cd1 122.5(3) . .
C35 N5 C39 115.5(5) . .
C35 N5 Cd1 121.3(4) . .
C39 N5 Cd1 122.8(4) . .
C42 N6 C43 114.9(6) . .
C25 C26 C27 119.6(6) . .
C25 C26 H1 120.2 . .
C27 C26 H1 120.2 . .
C28 C27 C26 120.9(5) . .
C28 C27 S1 123.0(4) . .
C26 C27 S1 116.1(4) . .
C27 C28 C29 112.9(5) . .
C27 C28 H3 123.5 . .
C29 C28 H3 123.5 . .
N1 C29 C28 127.7(5) . .
N1 C29 H4 116.2 . .
C28 C29 H4 116.2 . .
C26 C25 N1 123.1(6) . .
C26 C25 H5 118.5 . .
N1 C25 H5 118.5 . .
O6 C13 O5 123.1(5) . .
O6 C13 C14 119.7(5) . .
O5 C13 C14 117.2(5) . .
O6 C13 Cd1 59.8(3) . .
O5 C13 Cd1 63.4(3) . .
C14 C13 Cd1 175.9(4) . .
C18 C14 C15 120.7(5) . .
C18 C14 C13 118.7(5) . .
C15 C14 C13 120.6(5) . .
C16 C15 C14 118.8(5) . .
C16 C15 H8 120.6 . .
C14 C15 H8 120.6 . .
C15 C16 C17 126.0(5) . .
C15 C16 H9 117.0 . .
C17 C16 H9 117.0 . .
C16 C17 C18 126.8(5) . 2_675
C16 C17 C17 115.5(6) . 2_675
C18 C17 C17 117.6(6) 2_675 2_675
C14 C18 C17 121.1(5) . 2_675
C14 C18 H12 119.5 . .
C17 C18 H12 119.5 2_675 .
N5 C39 C38 125.4(5) . .
N5 C39 H17 117.3 . .
C38 C39 H17 117.3 . .
C37 C38 C39 115.4(5) . .
C37 C38 H18 122.3 . .
C39 C38 H18 122.3 . .
C38 C37 C36 120.2(5) . .
C38 C37 S3 116.7(5) . .
C36 C37 S3 123.0(5) . .
C35 C36 C37 119.3(6) . .
C35 C36 H20 120.3 . .
C37 C36 H20 120.3 . .
C36 C35 N5 123.9(6) . .
C36 C35 H21 118.1 . .
N5 C35 H21 118.1 . .
N6 C43 C44 121.6(6) . .
N6 C43 H22 119.2 . .
C44 C43 H22 119.2 . .
C40 C44 C43 119.7(6) . .
C40 C44 H23 120.1 . .
C43 C44 H23 120.1 . .
C41 C40 C44 118.3(6) . .
C41 C40 S4 119.1(4) . .
C44 C40 S4 122.6(5) . .
C40 C41 C42 120.3(7) . .
C40 C41 H25 119.8 . .
C42 C41 H25 119.8 . .
O8 C19 O7 127.3(6) . .
O8 C19 C20 123.3(7) . .
O7 C19 C20 109.0(7) . .
O8 C19 Cd1 60.6(4) . .
O7 C19 Cd1 66.7(4) . .
C20 C19 Cd1 170.7(5) . .
C34 C33 C32 115.4(5) . .
C34 C33 H29 122.3 . .
C32 C33 H29 122.3 . .
N4 C34 C33 125.6(5) . .
N4 C34 H30 117.2 . .
C33 C34 H30 117.2 . .
C31 C32 C33 122.4(5) . .
C31 C32 S2 114.6(5) . .
C33 C32 S2 123.0(5) . .
C32 C31 C30 116.5(5) . .
C32 C31 H32 121.7 . .
C30 C31 H32 121.7 . .
C11 C8 C9 118.6(5) . .
C11 C8 C7 120.7(5) . .
C9 C8 C7 119.7(5) . .
C10 C9 C8 121.0(5) . .
C10 C9 H34 119.5 . .
C8 C9 H34 119.5 . .
C10 C10 C12 125.9(6) 2_785 .
C10 C10 C9 114.0(6) 2_785 .
C12 C10 C9 120.0(4) . .
C11 C12 C10 118.9(5) 2_785 .
C12 C11 C8 121.0(5) 2_785 .
O1 C7 O2 121.4(6) . .
O1 C7 C8 120.0(5) . .
O2 C7 C8 118.5(6) . .
O1 C7 Cd2 64.9(3) . .
O2 C7 Cd2 56.7(3) . .
C8 C7 Cd2 173.5(5) . .
C21 C20 C23 124.9(8) . .
C21 C20 C19 122.5(9) . .
C23 C20 C19 112.4(8) . .
O4 C1 O3 119.5(6) . .
O4 C1 C2 123.6(6) . .
O3 C1 C2 116.4(6) . .
C3 C2 C6 120.7(6) . .
C3 C2 C1 119.6(6) . .
C6 C2 C1 119.7(5) . .
C5 C6 C2 120.8(6) . .
C5 C6 H62 119.6 . .
C2 C6 H62 119.6 . .
C2 C3 C4 121.9(6) . .
C2 C3 H63 119.1 . .
C4 C3 H63 119.1 . .
N6 C42 C41 124.9(8) . .
N6 C42 H64 117.5 . .
C41 C42 H64 117.5 . .
N4 C30 C31 124.6(5) . .
N4 C30 H65 117.7 . .
C31 C30 H65 117.7 . .
C22 C22 C24 133.1(10) 2_666 .
C22 C22 C23 125.0(9) 2_666 .
C24 C22 C23 102.0(8) . .
C22 C24 C21 107.6(10) . 2_666
C22 C24 H91 126.2 . .
C21 C24 H91 126.2 2_666 .
C6 C5 C4 119.4(6) . 2_796
C4 C4 C5 119.5(8) 2_796 2_796
C4 C4 C3 116.7(8) 2_796 .
C5 C4 C3 123.8(6) 2_796 .
C20 C21 C24 128.7(11) . 2_666
C20 C21 H107 115.6 . .
C24 C21 H107 115.6 2_666 .
C50 S5 S6 104.5(2) . .
C45 S6 S5 104.8(2) . .
C47 N7 C48 117.6(8) . .
C52 N8 C53 114.6(8) . .
C49 C45 C46 114.7(6) . .
C49 C45 S6 128.5(5) . .
C46 C45 S6 116.6(5) . .
C47 C46 C45 120.0(7) . .
C47 C46 H85 120.0 . .
C45 C46 H85 120.0 . .
C48 C49 C45 123.2(7) . .
C48 C49 H86 118.4 . .
C45 C49 H86 118.4 . .
C49 C48 N7 120.9(8) . .
C49 C48 H87 119.5 . .
N7 C48 H87 119.5 . .
C53 C54 C50 112.5(7) . .
C53 C54 H88 123.7 . .
C50 C54 H88 123.7 . .
C51 C50 C54 118.5(6) . .
C51 C50 S5 115.1(5) . .
C54 C50 S5 126.4(5) . .
C50 C51 C52 122.5(8) . .
C50 C51 H101 118.7 . .
C52 C51 H101 118.7 . .
N8 C52 C51 122.1(10) . .
N8 C52 H102 119.0 . .
C51 C52 H102 119.0 . .
C54 C53 N8 129.2(8) . .
C54 C53 H104 115.4 . .
N8 C53 H104 115.4 . .
N7 C47 C46 123.0(8) . .
N7 C47 H105 118.5 . .
C46 C47 H105 118.5 . .
C20 C23 C22 100.3(11) . .
C20 C23 H520 129.8 . .
C22 C23 H520 129.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N5 2.315(5) .
Cd1 O9 2.336(4) .
Cd1 N4 2.343(5) .
Cd1 O6 2.366(4) .
Cd1 O8 2.383(4) .
Cd1 O5 2.442(4) .
Cd1 O7 2.513(5) .
Cd1 C13 2.728(6) .
Cd1 C19 2.729(7) .
Cd2 N1 2.286(5) .
Cd2 O2 2.291(5) .
Cd2 O10 2.349(4) .
Cd2 O3 2.365(5) .
Cd2 O4 2.459(5) .
Cd2 O1 2.475(4) .
Cd2 C7 2.731(6) .
S1 C27 1.783(6) .
S1 S2 2.040(3) .
S2 C32 1.813(6) .
S4 C40 1.794(5) .
S4 S3 2.043(2) .
S3 C37 1.811(6) .
O5 C13 1.310(7) .
O6 C13 1.181(6) .
O7 C19 1.265(9) .
O8 C19 1.193(9) .
O1 C7 1.266(7) .
O2 C7 1.299(7) .
O3 C1 1.279(8) .
O4 C1 1.187(8) .
N1 C29 1.270(7) .
N1 C25 1.422(7) .
N4 C30 1.335(8) .
N4 C34 1.354(7) .
N5 C35 1.369(8) .
N5 C39 1.376(7) .
N6 C42 1.320(10) .
N6 C43 1.359(9) .
C26 C25 1.316(9) .
C26 C27 1.403(8) .
C26 H1 0.9300 .
C27 C28 1.403(7) .
C28 C29 1.447(7) .
C28 H3 0.9300 .
C29 H4 0.9300 .
C25 H5 0.9300 .
C13 C14 1.559(7) .
C14 C18 1.364(7) .
C14 C15 1.418(7) .
C15 C16 1.332(7) .
C15 H8 0.9300 .
C16 C17 1.362(8) .
C16 H9 0.9300 .
C17 C18 1.410(8) 2_675
C17 C17 1.517(10) 2_675
C18 C17 1.410(8) 2_675
C18 H12 0.9300 .
C39 C38 1.405(8) .
C39 H17 0.9300 .
C38 C37 1.394(9) .
C38 H18 0.9300 .
C37 C36 1.419(9) .
C36 C35 1.345(9) .
C36 H20 0.9300 .
C35 H21 0.9300 .
C43 C44 1.424(9) .
C43 H22 0.9300 .
C44 C40 1.366(7) .
C44 H23 0.9300 .
C40 C41 1.308(9) .
C41 C42 1.396(11) .
C41 H25 0.9300 .
C19 C20 1.608(9) .
C33 C34 1.408(7) .
C33 C32 1.425(8) .
C33 H29 0.9300 .
C34 H30 0.9300 .
C32 C31 1.327(9) .
C31 C30 1.460(8) .
C31 H32 0.9300 .
C8 C11 1.413(7) .
C8 C9 1.474(8) .
C8 C7 1.503(8) .
C9 C10 1.447(7) .
C9 H34 0.9300 .
C10 C10 1.387(10) 2_785
C10 C12 1.435(7) .
C12 C11 1.344(7) 2_785
C11 C12 1.345(7) 2_785
C20 C21 1.357(15) .
C20 C23 1.557(17) .
C1 C2 1.513(8) .
C2 C3 1.307(9) .
C2 C6 1.427(9) .
C6 C5 1.370(9) .
C6 H62 0.9300 .
C3 C4 1.470(10) .
C3 H63 0.9300 .
C42 H64 0.9300 .
C30 H65 0.9300 .
C22 C22 1.272(14) 2_666
C22 C24 1.339(12) .
C22 C23 1.629(14) .
C24 C21 1.420(12) 2_666
C24 H91 0.9300 .
C5 C4 1.444(9) 2_796
C4 C4 1.424(13) 2_796
C4 C5 1.444(9) 2_796
C21 C24 1.420(12) 2_666
C21 H107 0.9300 .
S5 C50 1.768(6) .
S5 S6 2.012(3) .
S6 C45 1.760(6) .
N7 C47 1.290(11) .
N7 C48 1.426(12) .
N8 C52 1.266(14) .
N8 C53 1.391(12) .
C45 C49 1.377(9) .
C45 C46 1.430(11) .
C46 C47 1.359(11) .
C46 H85 0.9300 .
C49 C48 1.288(10) .
C49 H86 0.9300 .
C48 H87 0.9300 .
C54 C53 1.382(10) .
C54 C50 1.404(8) .
C54 H88 0.9300 .
C50 C51 1.366(9) .
C51 C52 1.401(13) .
C51 H101 0.9300 .
C52 H102 0.9300 .
C53 H104 0.9300 .
C47 H105 0.9300 .
C23 H520 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C27 S1 S2 C32 85.0(3) . . . .
C40 S4 S3 C37 -95.4(3) . . . .
N5 Cd1 O5 C13 74.4(3) . . . .
O9 Cd1 O5 C13 -32.8(4) . . . .
N4 Cd1 O5 C13 -106.5(3) . . . .
O6 Cd1 O5 C13 2.3(3) . . . .
O8 Cd1 O5 C13 168.7(3) . . . .
O7 Cd1 O5 C13 179.4(3) . . . .
C19 Cd1 O5 C13 173.5(3) . . . .
N5 Cd1 O6 C13 -118.0(4) . . . .
O9 Cd1 O6 C13 152.4(3) . . . .
N4 Cd1 O6 C13 71.8(4) . . . .
O8 Cd1 O6 C13 -21.1(4) . . . .
O5 Cd1 O6 C13 -2.5(3) . . . .
O7 Cd1 O6 C13 -167.1(10) . . . .
C19 Cd1 O6 C13 -26.6(6) . . . .
N5 Cd1 O7 C19 101.4(4) . . . .
O9 Cd1 O7 C19 -169.2(4) . . . .
N4 Cd1 O7 C19 -87.3(4) . . . .
O6 Cd1 O7 C19 150.5(10) . . . .
O8 Cd1 O7 C19 0.9(4) . . . .
O5 Cd1 O7 C19 -12.3(5) . . . .
C13 Cd1 O7 C19 -11.3(7) . . . .
N5 Cd1 O8 C19 -82.7(4) . . . .
O9 Cd1 O8 C19 15.0(5) . . . .
N4 Cd1 O8 C19 83.9(4) . . . .
O6 Cd1 O8 C19 -175.5(4) . . . .
O5 Cd1 O8 C19 169.3(4) . . . .
O7 Cd1 O8 C19 -1.0(4) . . . .
C13 Cd1 O8 C19 175.1(4) . . . .
N1 Cd2 O1 C7 -167.4(4) . . . .
O2 Cd2 O1 C7 2.5(4) . . . .
O10 Cd2 O1 C7 106.1(4) . . . .
O3 Cd2 O1 C7 37.6(5) . . . .
O4 Cd2 O1 C7 -63.5(5) . . . .
N1 Cd2 O2 C7 20.7(8) . . . .
O10 Cd2 O2 C7 -75.2(5) . . . .
O3 Cd2 O2 C7 -160.5(5) . . . .
O4 Cd2 O2 C7 150.3(5) . . . .
O1 Cd2 O2 C7 -2.4(4) . . . .
N1 Cd2 O3 C1 66.9(5) . . . .
O2 Cd2 O3 C1 -112.5(5) . . . .
O10 Cd2 O3 C1 152.9(4) . . . .
O4 Cd2 O3 C1 3.3(4) . . . .
O1 Cd2 O3 C1 -140.9(4) . . . .
C7 Cd2 O3 C1 -122.7(4) . . . .
N1 Cd2 O4 C1 -130.5(5) . . . .
O2 Cd2 O4 C1 69.4(5) . . . .
O10 Cd2 O4 C1 -44.0(5) . . . .
O3 Cd2 O4 C1 -3.5(4) . . . .
O1 Cd2 O4 C1 122.8(5) . . . .
C7 Cd2 O4 C1 88.2(5) . . . .
O2 Cd2 N1 C29 -86.2(7) . . . .
O10 Cd2 N1 C29 11.0(5) . . . .
O3 Cd2 N1 C29 95.1(5) . . . .
O4 Cd2 N1 C29 140.3(5) . . . .
O1 Cd2 N1 C29 -67.0(5) . . . .
C7 Cd2 N1 C29 -74.2(5) . . . .
O2 Cd2 N1 C25 96.8(6) . . . .
O10 Cd2 N1 C25 -165.9(4) . . . .
O3 Cd2 N1 C25 -81.9(4) . . . .
O4 Cd2 N1 C25 -36.7(4) . . . .
O1 Cd2 N1 C25 116.0(4) . . . .
C7 Cd2 N1 C25 108.8(4) . . . .
N5 Cd1 N4 C30 -20.8(10) . . . .
O9 Cd1 N4 C30 28.6(4) . . . .
O6 Cd1 N4 C30 111.4(4) . . . .
O8 Cd1 N4 C30 -115.5(4) . . . .
O5 Cd1 N4 C30 163.1(4) . . . .
O7 Cd1 N4 C30 -61.7(4) . . . .
C13 Cd1 N4 C30 135.6(4) . . . .
C19 Cd1 N4 C30 -89.5(4) . . . .
N5 Cd1 N4 C34 156.1(7) . . . .
O9 Cd1 N4 C34 -154.6(4) . . . .
O6 Cd1 N4 C34 -71.7(4) . . . .
O8 Cd1 N4 C34 61.4(4) . . . .
O5 Cd1 N4 C34 -20.0(4) . . . .
O7 Cd1 N4 C34 115.2(4) . . . .
C13 Cd1 N4 C34 -47.5(4) . . . .
C19 Cd1 N4 C34 87.4(4) . . . .
O9 Cd1 N5 C35 -47.5(5) . . . .
N4 Cd1 N5 C35 1.2(11) . . . .
O6 Cd1 N5 C35 -132.2(5) . . . .
O8 Cd1 N5 C35 94.4(5) . . . .
O5 Cd1 N5 C35 177.1(4) . . . .
O7 Cd1 N5 C35 41.7(5) . . . .
C13 Cd1 N5 C35 -154.9(5) . . . .
C19 Cd1 N5 C35 68.7(5) . . . .
O9 Cd1 N5 C39 124.4(5) . . . .
N4 Cd1 N5 C39 173.1(6) . . . .
O6 Cd1 N5 C39 39.6(5) . . . .
O8 Cd1 N5 C39 -93.7(5) . . . .
O5 Cd1 N5 C39 -11.0(5) . . . .
O7 Cd1 N5 C39 -146.4(5) . . . .
C13 Cd1 N5 C39 16.9(5) . . . .
C19 Cd1 N5 C39 -119.4(5) . . . .
C25 C26 C27 C28 -1.6(9) . . . .
C25 C26 C27 S1 -179.3(5) . . . .
S2 S1 C27 C28 -2.3(5) . . . .
S2 S1 C27 C26 175.4(4) . . . .
C26 C27 C28 C29 4.0(8) . . . .
S1 C27 C28 C29 -178.5(4) . . . .
C25 N1 C29 C28 -0.8(8) . . . .
Cd2 N1 C29 C28 -177.8(4) . . . .
C27 C28 C29 N1 -2.9(8) . . . .
C27 C26 C25 N1 -2.5(9) . . . .
C29 N1 C25 C26 3.7(9) . . . .
Cd2 N1 C25 C26 -179.1(5) . . . .
Cd1 O6 C13 O5 4.5(6) . . . .
Cd1 O6 C13 C14 -175.3(4) . . . .
Cd1 O5 C13 O6 -4.4(6) . . . .
Cd1 O5 C13 C14 175.4(4) . . . .
N5 Cd1 C13 O6 63.3(4) . . . .
O9 Cd1 C13 O6 -28.9(4) . . . .
N4 Cd1 C13 O6 -111.3(3) . . . .
O8 Cd1 C13 O6 163.9(3) . . . .
O5 Cd1 C13 O6 175.8(5) . . . .
O7 Cd1 C13 O6 174.2(4) . . . .
C19 Cd1 C13 O6 166.9(3) . . . .
N5 Cd1 C13 O5 -112.5(3) . . . .
O9 Cd1 C13 O5 155.3(3) . . . .
N4 Cd1 C13 O5 72.9(3) . . . .
O6 Cd1 C13 O5 -175.8(5) . . . .
O8 Cd1 C13 O5 -11.8(3) . . . .
O7 Cd1 C13 O5 -1.5(7) . . . .
C19 Cd1 C13 O5 -8.8(4) . . . .
N5 Cd1 C13 C14 147(5) . . . .
O9 Cd1 C13 C14 55(5) . . . .
N4 Cd1 C13 C14 -28(5) . . . .
O6 Cd1 C13 C14 84(5) . . . .
O8 Cd1 C13 C14 -112(5) . . . .
O5 Cd1 C13 C14 -100(5) . . . .
O7 Cd1 C13 C14 -102(5) . . . .
C19 Cd1 C13 C14 -109(5) . . . .
O6 C13 C14 C18 -20.2(8) . . . .
O5 C13 C14 C18 160.0(5) . . . .
Cd1 C13 C14 C18 -102(5) . . . .
O6 C13 C14 C15 161.9(5) . . . .
O5 C13 C14 C15 -17.9(7) . . . .
Cd1 C13 C14 C15 81(5) . . . .
C18 C14 C15 C16 4.9(8) . . . .
C13 C14 C15 C16 -177.2(5) . . . .
C14 C15 C16 C17 -6.4(9) . . . .
C15 C16 C17 C18 -177.6(6) . . . 2_675
C15 C16 C17 C17 5.2(10) . . . 2_675
C15 C14 C18 C17 -2.7(8) . . . 2_675
C13 C14 C18 C17 179.4(5) . . . 2_675
C35 N5 C39 C38 -5.1(9) . . . .
Cd1 N5 C39 C38 -177.4(4) . . . .
N5 C39 C38 C37 5.5(9) . . . .
C39 C38 C37 C36 -4.5(8) . . . .
C39 C38 C37 S3 173.8(4) . . . .
S4 S3 C37 C38 -178.8(4) . . . .
S4 S3 C37 C36 -0.5(5) . . . .
C38 C37 C36 C35 3.6(9) . . . .
S3 C37 C36 C35 -174.6(5) . . . .
C37 C36 C35 N5 -3.3(10) . . . .
C39 N5 C35 C36 3.9(9) . . . .
Cd1 N5 C35 C36 176.3(5) . . . .
C42 N6 C43 C44 1.4(10) . . . .
N6 C43 C44 C40 -4.6(10) . . . .
C43 C44 C40 C41 3.3(9) . . . .
C43 C44 C40 S4 -176.1(5) . . . .
S3 S4 C40 C41 173.9(5) . . . .
S3 S4 C40 C44 -6.8(5) . . . .
C44 C40 C41 C42 0.8(11) . . . .
S4 C40 C41 C42 -179.7(6) . . . .
Cd1 O8 C19 O7 2.0(8) . . . .
Cd1 O8 C19 C20 -170.2(6) . . . .
Cd1 O7 C19 O8 -1.9(7) . . . .
Cd1 O7 C19 C20 171.2(5) . . . .
N5 Cd1 C19 O8 99.6(4) . . . .
O9 Cd1 C19 O8 -169.7(3) . . . .
N4 Cd1 C19 O8 -92.9(4) . . . .
O6 Cd1 C19 O8 9.2(7) . . . .
O5 Cd1 C19 O8 -11.0(4) . . . .
O7 Cd1 C19 O8 178.3(7) . . . .
C13 Cd1 C19 O8 -6.6(5) . . . .
N5 Cd1 C19 O7 -78.7(4) . . . .
O9 Cd1 C19 O7 12.1(4) . . . .
N4 Cd1 C19 O7 88.9(4) . . . .
O6 Cd1 C19 O7 -169.0(4) . . . .
O8 Cd1 C19 O7 -178.3(7) . . . .
O5 Cd1 C19 O7 170.8(3) . . . .
C13 Cd1 C19 O7 175.2(3) . . . .
N5 Cd1 C19 C20 -143(4) . . . .
O9 Cd1 C19 C20 -52(4) . . . .
N4 Cd1 C19 C20 25(4) . . . .
O6 Cd1 C19 C20 127(4) . . . .
O8 Cd1 C19 C20 118(4) . . . .
O5 Cd1 C19 C20 107(4) . . . .
O7 Cd1 C19 C20 -64(4) . . . .
C13 Cd1 C19 C20 111(4) . . . .
C30 N4 C34 C33 -2.0(8) . . . .
Cd1 N4 C34 C33 -179.1(4) . . . .
C32 C33 C34 N4 -0.7(8) . . . .
C34 C33 C32 C31 3.9(9) . . . .
C34 C33 C32 S2 -178.1(4) . . . .
S1 S2 C32 C31 159.7(4) . . . .
S1 S2 C32 C33 -18.4(5) . . . .
C33 C32 C31 C30 -4.1(9) . . . .
S2 C32 C31 C30 177.7(4) . . . .
C11 C8 C9 C10 6.6(8) . . . .
C7 C8 C9 C10 175.3(5) . . . .
C8 C9 C10 C10 -0.7(9) . . . 2_785
C8 C9 C10 C12 176.3(5) . . . .
C10 C10 C12 C11 -1.0(11) 2_785 . . 2_785
C9 C10 C12 C11 -177.7(5) . . . 2_785
C9 C8 C11 C12 -9.0(8) . . . 2_785
C7 C8 C11 C12 -177.6(5) . . . 2_785
Cd2 O1 C7 O2 -4.3(7) . . . .
Cd2 O1 C7 C8 175.2(6) . . . .
Cd2 O2 C7 O1 4.6(8) . . . .
Cd2 O2 C7 C8 -174.8(5) . . . .
C11 C8 C7 O1 3.6(9) . . . .
C9 C8 C7 O1 -164.8(5) . . . .
C11 C8 C7 O2 -177.0(6) . . . .
C9 C8 C7 O2 14.6(9) . . . .
C11 C8 C7 Cd2 141(4) . . . .
C9 C8 C7 Cd2 -27(4) . . . .
N1 Cd2 C7 O1 15.6(5) . . . .
O2 Cd2 C7 O1 -175.7(7) . . . .
O10 Cd2 C7 O1 -70.5(4) . . . .
O3 Cd2 C7 O1 -153.9(3) . . . .
O4 Cd2 C7 O1 144.6(3) . . . .
N1 Cd2 C7 O2 -168.8(5) . . . .
O10 Cd2 C7 O2 105.2(5) . . . .
O3 Cd2 C7 O2 21.8(6) . . . .
O4 Cd2 C7 O2 -39.7(6) . . . .
O1 Cd2 C7 O2 175.7(7) . . . .
N1 Cd2 C7 C8 -124(4) . . . .
O2 Cd2 C7 C8 44(4) . . . .
O10 Cd2 C7 C8 150(4) . . . .
O3 Cd2 C7 C8 66(4) . . . .
O4 Cd2 C7 C8 5(4) . . . .
O1 Cd2 C7 C8 -140(4) . . . .
O8 C19 C20 C21 -158.9(7) . . . .
O7 C19 C20 C21 27.7(9) . . . .
Cd1 C19 C20 C21 88(4) . . . .
O8 C19 C20 C23 15.4(9) . . . .
O7 C19 C20 C23 -158.0(6) . . . .
Cd1 C19 C20 C23 -97(4) . . . .
Cd2 O4 C1 O3 5.9(7) . . . .
Cd2 O4 C1 C2 177.7(6) . . . .
Cd2 O3 C1 O4 -6.2(8) . . . .
Cd2 O3 C1 C2 -178.5(5) . . . .
O4 C1 C2 C3 -1.9(11) . . . .
O3 C1 C2 C3 170.1(7) . . . .
O4 C1 C2 C6 179.3(7) . . . .
O3 C1 C2 C6 -8.7(9) . . . .
C3 C2 C6 C5 3.0(11) . . . .
C1 C2 C6 C5 -178.3(6) . . . .
C6 C2 C3 C4 -10.7(12) . . . .
C1 C2 C3 C4 170.5(7) . . . .
C43 N6 C42 C41 3.0(12) . . . .
C40 C41 C42 N6 -4.3(14) . . . .
C34 N4 C30 C31 1.8(8) . . . .
Cd1 N4 C30 C31 178.9(4) . . . .
C32 C31 C30 N4 1.1(9) . . . .
C22 C22 C24 C21 4.0(17) 2_666 . . 2_666
C23 C22 C24 C21 -175.9(7) . . . 2_666
C2 C6 C5 C4 5.7(10) . . . 2_796
C2 C3 C4 C4 9.5(14) . . . 2_796
C2 C3 C4 C5 -171.3(8) . . . 2_796
C23 C20 C21 C24 3.1(13) . . . 2_666
C19 C20 C21 C24 176.7(8) . . . 2_666
C50 S5 S6 C45 -90.4(3) . . . .
S5 S6 C45 C49 8.9(7) . . . .
S5 S6 C45 C46 -177.0(6) . . . .
C49 C45 C46 C47 -3.4(11) . . . .
S6 C45 C46 C47 -178.3(7) . . . .
C46 C45 C49 C48 7.6(11) . . . .
S6 C45 C49 C48 -178.2(6) . . . .
C45 C49 C48 N7 -8.5(12) . . . .
C47 N7 C48 C49 4.7(14) . . . .
C53 C54 C50 C51 7.8(9) . . . .
C53 C54 C50 S5 -172.1(5) . . . .
S6 S5 C50 C51 174.5(5) . . . .
S6 S5 C50 C54 -5.5(6) . . . .
C54 C50 C51 C52 -6.1(12) . . . .
S5 C50 C51 C52 173.9(7) . . . .
C53 N8 C52 C51 4.1(15) . . . .
C50 C51 C52 N8 -0.5(16) . . . .
C50 C54 C53 N8 -4.5(12) . . . .
C52 N8 C53 C54 -1.5(14) . . . .
C48 N7 C47 C46 -0.6(15) . . . .
C45 C46 C47 N7 0.2(14) . . . .
C21 C20 C23 C22 -6.1(9) . . . .
C19 C20 C23 C22 179.8(5) . . . .
C22 C22 C23 C20 5.0(12) 2_666 . . .
C24 C22 C23 C20 -175.1(7) . . . .
