#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:05:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180411 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/80/7208035.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_7208035
loop_
_publ_author_name
'Sun, Jian-Ke'
'Wang, Peng'
'Yao, Qing-Xia'
'Chen, Yong-Juan'
'Li, Zhao-Hui'
'Zhang, Yong-Fan'
'Wu, Li-Ming'
'Zhang, Jie'
_publ_section_title
;
 Solvent- and anion-controlled photochromism of viologen-based
 metal--organic hybrid materials
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              12212
_journal_paper_doi               10.1039/c2jm30558e
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C28 H20 Cd N4 O4 S2'
_chemical_formula_sum            'C28 H20 Cd N4 O4 S2'
_chemical_formula_weight         653.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.075(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.478(6)
_cell_length_b                   9.716(3)
_cell_length_c                   18.084(7)
_cell_measurement_reflns_used    6157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0038
_cell_volume                     2643.4(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Saturn 70'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19992
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7560
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0480
_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)+(0.0816P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                4220
_reflns_number_total             5968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm30558e.txt
_cod_data_source_block           CdSCN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7208035
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.760037(18) 0.23449(3) 0.516999(16) 0.04732(13) Uani 1 1 d .
S1 S -0.59036(12) -0.16076(13) 0.53415(9) 0.0958(5) Uani 1 1 d .
S2 S -0.90979(15) -0.20871(15) 0.46016(9) 0.1092(7) Uani 1 1 d .
O1 O -0.75291(19) 0.2872(3) 0.38946(16) 0.0553(7) Uani 1 1 d .
O2 O -0.67263(18) 0.4060(3) 0.49793(16) 0.0578(7) Uani 1 1 d .
O3 O 0.15148(18) 0.0976(3) 0.03349(16) 0.0582(7) Uani 1 1 d .
O4 O 0.2355(2) 0.2052(3) 0.14575(17) 0.0579(7) Uani 1 1 d .
N1 N -0.41182(18) 0.5103(3) 0.27142(17) 0.0388(6) Uani 1 1 d .
N2 N -0.11080(18) 0.0127(3) 0.25725(17) 0.0397(6) Uani 1 1 d .
N3 N -0.6412(3) 0.0945(5) 0.5694(2) 0.0857(13) Uani 1 1 d .
N4 N -0.8613(3) 0.0678(4) 0.4747(2) 0.0879(14) Uani 1 1 d .
C1 C -0.6933(2) 0.3733(3) 0.4252(2) 0.0422(8) Uani 1 1 d .
C2 C -0.6424(2) 0.4400(3) 0.38231(19) 0.0357(7) Uani 1 1 d .
C3 C -0.6484(2) 0.3921(3) 0.3082(2) 0.0392(7) Uani 1 1 d .
H3 H -0.6881 0.3193 0.2816 0.047 Uiso 1 1 calc R
C4 C -0.5857(2) 0.5501(3) 0.4192(2) 0.0425(8) Uani 1 1 d .
H4 H -0.5832 0.5858 0.4690 0.051 Uiso 1 1 calc R
C5 C -0.5959(2) 0.4510(3) 0.2729(2) 0.0440(8) Uani 1 1 d .
H5 H -0.6003 0.4184 0.2218 0.053 Uiso 1 1 calc R
C6 C -0.5336(2) 0.6072(3) 0.3844(2) 0.0412(7) Uani 1 1 d .
H6 H -0.4949 0.6814 0.4105 0.049 Uiso 1 1 calc R
C7 C -0.5372(2) 0.5569(3) 0.3113(2) 0.0402(7) Uani 1 1 d .
C8 C -0.4761(3) 0.6157(3) 0.2753(2) 0.0492(9) Uani 1 1 d .
H8A H -0.5121 0.6503 0.2200 0.059 Uiso 1 1 calc R
H8B H -0.4427 0.6944 0.3086 0.059 Uiso 1 1 calc R
C9 C -0.3613(2) 0.4400(3) 0.3390(2) 0.0458(8) Uani 1 1 d .
H9 H -0.3675 0.4573 0.3882 0.055 Uiso 1 1 calc R
C10 C -0.4020(2) 0.4903(4) 0.2025(2) 0.0445(8) Uani 1 1 d .
H10 H -0.4364 0.5430 0.1559 0.053 Uiso 1 1 calc R
C11 C -0.3017(2) 0.3448(3) 0.3374(2) 0.0439(8) Uani 1 1 d .
H11 H -0.2669 0.2958 0.3854 0.053 Uiso 1 1 calc R
C12 C -0.3430(2) 0.3946(4) 0.1980(2) 0.0447(8) Uani 1 1 d .
H12 H -0.3376 0.3805 0.1483 0.054 Uiso 1 1 calc R
C13 C -0.2910(2) 0.3181(3) 0.2660(2) 0.0365(7) Uani 1 1 d .
C14 C -0.2271(2) 0.2127(3) 0.2625(2) 0.0371(7) Uani 1 1 d .
C15 C -0.1918(3) 0.1152(4) 0.3234(2) 0.0561(10) Uani 1 1 d .
H15 H -0.2080 0.1163 0.3682 0.067 Uiso 1 1 calc R
C16 C -0.2015(2) 0.2060(4) 0.1986(2) 0.0468(8) Uani 1 1 d .
H16 H -0.2239 0.2713 0.1559 0.056 Uiso 1 1 calc R
C17 C -0.1340(3) 0.0175(4) 0.3195(2) 0.0553(10) Uani 1 1 d .
H17 H -0.1100 -0.0479 0.3619 0.066 Uiso 1 1 calc R
C18 C -0.1437(2) 0.1050(3) 0.1966(2) 0.0467(8) Uani 1 1 d .
H18 H -0.1270 0.1003 0.1522 0.056 Uiso 1 1 calc R
C19 C -0.0525(2) -0.1015(3) 0.2516(2) 0.0465(8) Uani 1 1 d .
H19A H -0.0901 -0.1749 0.2161 0.056 Uiso 1 1 calc R
H19B H -0.0195 -0.1415 0.3061 0.056 Uiso 1 1 calc R
C20 C 0.0129(2) -0.0532(3) 0.2185(2) 0.0385(7) Uani 1 1 d .
C21 C 0.0029(2) -0.0943(3) 0.1421(2) 0.0442(8) Uani 1 1 d .
H21 H -0.0419 -0.1592 0.1130 0.053 Uiso 1 1 calc R
C22 C 0.0829(2) 0.0347(3) 0.2625(2) 0.0413(7) Uani 1 1 d .
H22 H 0.0931 0.0588 0.3165 0.050 Uiso 1 1 calc R
C23 C 0.0574(2) -0.0421(3) 0.1075(2) 0.0429(8) Uani 1 1 d .
H23 H 0.0495 -0.0707 0.0548 0.052 Uiso 1 1 calc R
C24 C 0.1375(2) 0.0868(3) 0.22827(19) 0.0372(7) Uani 1 1 d .
H24 H 0.1848 0.1469 0.2587 0.045 Uiso 1 1 calc R
C25 C 0.1236(2) 0.0522(3) 0.14975(19) 0.0358(7) Uani 1 1 d .
C26 C 0.1737(2) 0.1227(3) 0.1075(2) 0.0418(7) Uani 1 1 d .
C27 C -0.6220(3) -0.0128(5) 0.5533(2) 0.0602(10) Uani 1 1 d .
C28 C -0.8806(3) -0.0478(5) 0.4689(3) 0.0727(13) 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'
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
N4 Cd1 N3 96.12(19) . .
N4 Cd1 O3 97.79(16) . 4_466
N3 Cd1 O3 150.15(13) . 4_466
N4 Cd1 O2 153.65(13) . .
N3 Cd1 O2 90.60(15) . .
O3 Cd1 O2 88.53(11) 4_466 .
N4 Cd1 O1 98.49(13) . .
N3 Cd1 O1 99.06(13) . .
O3 Cd1 O1 104.82(10) 4_466 .
O2 Cd1 O1 55.23(9) . .
N4 Cd1 O4 101.15(14) . 4_466
N3 Cd1 O4 95.94(12) . 4_466
O3 Cd1 O4 55.47(9) 4_466 4_466
O2 Cd1 O4 103.46(10) . 4_466
O1 Cd1 O4 153.79(11) . 4_466
N4 Cd1 C26 98.68(15) . 4_466
N3 Cd1 C26 123.64(13) . 4_466
O3 Cd1 C26 27.78(9) 4_466 4_466
O2 Cd1 C26 98.66(10) . 4_466
O1 Cd1 C26 131.44(10) . 4_466
O4 Cd1 C26 27.82(9) 4_466 4_466
N4 Cd1 C1 126.08(13) . .
N3 Cd1 C1 93.34(14) . .
O3 Cd1 C1 99.51(10) 4_466 .
O2 Cd1 C1 27.75(9) . .
O1 Cd1 C1 27.63(9) . .
O4 Cd1 C1 130.42(10) 4_466 .
C26 Cd1 C1 118.99(11) 4_466 .
C1 O1 Cd1 89.0(2) . .
C1 O2 Cd1 93.1(2) . .
C26 O3 Cd1 94.4(2) . 4_665
C26 O4 Cd1 87.8(2) . 4_665
C10 N1 C9 120.5(3) . .
C10 N1 C8 120.1(3) . .
C9 N1 C8 119.4(3) . .
C17 N2 C18 120.5(3) . .
C17 N2 C19 119.9(3) . .
C18 N2 C19 119.5(3) . .
C27 N3 Cd1 135.8(4) . .
C28 N4 Cd1 151.0(5) . .
O1 C1 O2 122.1(3) . .
O1 C1 C2 120.5(3) . .
O2 C1 C2 117.4(3) . .
O1 C1 Cd1 63.4(2) . .
O2 C1 Cd1 59.17(19) . .
C2 C1 Cd1 170.9(2) . .
C3 C2 C4 119.3(3) . .
C3 C2 C1 121.4(3) . .
C4 C2 C1 119.3(3) . .
C2 C3 C5 119.6(3) . .
C2 C3 H3 120.2 . .
C5 C3 H3 120.2 . .
C6 C4 C2 120.9(3) . .
C6 C4 H4 119.6 . .
C2 C4 H4 119.6 . .
C7 C5 C3 120.8(3) . .
C7 C5 H5 119.6 . .
C3 C5 H5 119.6 . .
C4 C6 C7 120.1(3) . .
C4 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C5 C7 C6 119.2(3) . .
C5 C7 C8 120.9(3) . .
C6 C7 C8 119.9(3) . .
N1 C8 C7 111.6(3) . .
N1 C8 H8A 109.3 . .
C7 C8 H8A 109.3 . .
N1 C8 H8B 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
N1 C9 C11 120.6(3) . .
N1 C9 H9 119.7 . .
C11 C9 H9 119.7 . .
N1 C10 C12 120.8(3) . .
N1 C10 H10 119.6 . .
C12 C10 H10 119.6 . .
C9 C11 C13 120.8(3) . .
C9 C11 H11 119.6 . .
C13 C11 H11 119.6 . .
C10 C12 C13 120.4(3) . .
C10 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C11 116.9(3) . .
C12 C13 C14 121.4(3) . .
C11 C13 C14 121.7(3) . .
C16 C14 C15 117.3(3) . .
C16 C14 C13 122.0(3) . .
C15 C14 C13 120.7(3) . .
C17 C15 C14 120.6(4) . .
C17 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C18 C16 C14 120.3(3) . .
C18 C16 H16 119.8 . .
C14 C16 H16 119.8 . .
N2 C17 C15 121.0(3) . .
N2 C17 H17 119.5 . .
C15 C17 H17 119.5 . .
N2 C18 C16 120.3(3) . .
N2 C18 H18 119.8 . .
C16 C18 H18 119.8 . .
N2 C19 C20 112.3(3) . .
N2 C19 H19A 109.1 . .
C20 C19 H19A 109.1 . .
N2 C19 H19B 109.1 . .
C20 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C21 C20 C22 118.8(3) . .
C21 C20 C19 119.6(3) . .
C22 C20 C19 121.5(3) . .
C20 C21 C23 120.8(3) . .
C20 C21 H21 119.6 . .
C23 C21 H21 119.6 . .
C24 C22 C20 120.4(3) . .
C24 C22 H22 119.8 . .
C20 C22 H22 119.8 . .
C21 C23 C25 120.2(3) . .
C21 C23 H23 119.9 . .
C25 C23 H23 119.9 . .
C22 C24 C25 120.4(3) . .
C22 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C24 C25 C23 119.1(3) . .
C24 C25 C26 121.1(3) . .
C23 C25 C26 119.6(3) . .
O4 C26 O3 121.8(3) . .
O4 C26 C25 120.1(3) . .
O3 C26 C25 118.1(3) . .
O4 C26 Cd1 64.4(2) . 4_665
O3 C26 Cd1 57.86(18) . 4_665
C25 C26 Cd1 171.4(2) . 4_665
N3 C27 S1 177.2(5) . .
N4 C28 S2 178.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.225(4) .
Cd1 N3 2.251(4) .
Cd1 O3 2.287(3) 4_466
Cd1 O2 2.319(3) .
Cd1 O1 2.412(3) .
Cd1 O4 2.431(3) 4_466
Cd1 C26 2.693(4) 4_466
Cd1 C1 2.697(4) .
S1 C27 1.614(5) .
S2 C28 1.625(5) .
O1 C1 1.251(4) .
O2 C1 1.258(4) .
O3 C26 1.259(4) .
O3 Cd1 2.287(3) 4_665
O4 C26 1.258(4) .
O4 Cd1 2.431(3) 4_665
N1 C10 1.335(5) .
N1 C9 1.350(4) .
N1 C8 1.495(4) .
N2 C17 1.329(5) .
N2 C18 1.347(4) .
N2 C19 1.499(4) .
N3 C27 1.161(5) .
N4 C28 1.160(6) .
C1 C2 1.502(5) .
C2 C3 1.384(4) .
C2 C4 1.398(4) .
C3 C5 1.391(5) .
C3 H3 0.9500 .
C4 C6 1.372(5) .
C4 H4 0.9500 .
C5 C7 1.389(5) .
C5 H5 0.9500 .
C6 C7 1.389(5) .
C6 H6 0.9500 .
C7 C8 1.517(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C11 1.358(5) .
C9 H9 0.9500 .
C10 C12 1.371(5) .
C10 H10 0.9500 .
C11 C13 1.398(5) .
C11 H11 0.9500 .
C12 C13 1.392(5) .
C12 H12 0.9500 .
C13 C14 1.488(5) .
C14 C16 1.384(5) .
C14 C15 1.389(5) .
C15 C17 1.366(5) .
C15 H15 0.9500 .
C16 C18 1.379(5) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.505(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.381(5) .
C20 C22 1.394(5) .
C21 C23 1.382(5) .
C21 H21 0.9500 .
C22 C24 1.379(5) .
C22 H22 0.9500 .
C23 C25 1.390(4) .
C23 H23 0.9500 .
C24 C25 1.385(5) .
C24 H24 0.9500 .
C25 C26 1.500(5) .
C26 Cd1 2.693(4) 4_665
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
N4 Cd1 O1 C1 -177.4(2) . .
N3 Cd1 O1 C1 -79.8(2) . .
O3 Cd1 O1 C1 82.1(2) 4_466 .
O2 Cd1 O1 C1 4.6(2) . .
O4 Cd1 O1 C1 44.3(3) 4_466 .
C26 Cd1 O1 C1 73.0(3) 4_466 .
N4 Cd1 O2 C1 -9.1(4) . .
N3 Cd1 O2 C1 96.0(2) . .
O3 Cd1 O2 C1 -113.8(2) 4_466 .
O1 Cd1 O2 C1 -4.6(2) . .
O4 Cd1 O2 C1 -167.7(2) 4_466 .
C26 Cd1 O2 C1 -139.8(2) 4_466 .
N4 Cd1 N3 C27 34.3(6) . .
O3 Cd1 N3 C27 151.7(5) 4_466 .
O2 Cd1 N3 C27 -120.2(6) . .
O1 Cd1 N3 C27 -65.4(6) . .
O4 Cd1 N3 C27 136.2(6) 4_466 .
C26 Cd1 N3 C27 139.0(5) 4_466 .
C1 Cd1 N3 C27 -92.6(6) . .
N3 Cd1 N4 C28 2.9(8) . .
O3 Cd1 N4 C28 -150.6(8) 4_466 .
O2 Cd1 N4 C28 106.8(8) . .
O1 Cd1 N4 C28 103.1(8) . .
O4 Cd1 N4 C28 -94.4(8) 4_466 .
C26 Cd1 N4 C28 -122.5(8) 4_466 .
C1 Cd1 N4 C28 101.6(8) . .
Cd1 O1 C1 O2 -8.2(4) . .
Cd1 O1 C1 C2 170.7(3) . .
Cd1 O2 C1 O1 8.6(4) . .
Cd1 O2 C1 C2 -170.4(3) . .
N4 Cd1 C1 O1 3.1(3) . .
N3 Cd1 C1 O1 103.2(2) . .
O3 Cd1 C1 O1 -103.8(2) 4_466 .
O2 Cd1 C1 O1 -171.9(4) . .
O4 Cd1 C1 O1 -156.08(19) 4_466 .
C26 Cd1 C1 O1 -125.0(2) 4_466 .
N4 Cd1 C1 O2 175.0(2) . .
N3 Cd1 C1 O2 -84.9(2) . .
O3 Cd1 C1 O2 68.0(2) 4_466 .
O1 Cd1 C1 O2 171.9(4) . .
O4 Cd1 C1 O2 15.8(3) 4_466 .
C26 Cd1 C1 O2 46.9(2) 4_466 .
N4 Cd1 C1 C2 -114.6(15) . .
N3 Cd1 C1 C2 -14.6(15) . .
O3 Cd1 C1 C2 138.4(15) 4_466 .
O2 Cd1 C1 C2 70.4(14) . .
O1 Cd1 C1 C2 -117.8(15) . .
O4 Cd1 C1 C2 86.2(15) 4_466 .
C26 Cd1 C1 C2 117.3(15) 4_466 .
O1 C1 C2 C3 -11.4(5) . .
O2 C1 C2 C3 167.6(3) . .
Cd1 C1 C2 C3 101.9(15) . .
O1 C1 C2 C4 170.6(3) . .
O2 C1 C2 C4 -10.4(5) . .
Cd1 C1 C2 C4 -76.1(15) . .
C4 C2 C3 C5 2.1(5) . .
C1 C2 C3 C5 -175.9(3) . .
C3 C2 C4 C6 -2.6(5) . .
C1 C2 C4 C6 175.4(3) . .
C2 C3 C5 C7 0.4(5) . .
C2 C4 C6 C7 0.6(5) . .
C3 C5 C7 C6 -2.3(5) . .
C3 C5 C7 C8 176.4(3) . .
C4 C6 C7 C5 1.8(5) . .
C4 C6 C7 C8 -176.9(3) . .
C10 N1 C8 C7 129.9(3) . .
C9 N1 C8 C7 -52.9(4) . .
C5 C7 C8 N1 -63.3(4) . .
C6 C7 C8 N1 115.4(3) . .
C10 N1 C9 C11 -2.1(5) . .
C8 N1 C9 C11 -179.3(3) . .
C9 N1 C10 C12 2.4(5) . .
C8 N1 C10 C12 179.6(3) . .
N1 C9 C11 C13 0.4(5) . .
N1 C10 C12 C13 -1.1(5) . .
C10 C12 C13 C11 -0.5(5) . .
C10 C12 C13 C14 179.4(3) . .
C9 C11 C13 C12 0.9(5) . .
C9 C11 C13 C14 -179.1(3) . .
C12 C13 C14 C16 14.6(5) . .
C11 C13 C14 C16 -165.5(3) . .
C12 C13 C14 C15 -164.4(3) . .
C11 C13 C14 C15 15.5(5) . .
C16 C14 C15 C17 0.2(6) . .
C13 C14 C15 C17 179.2(4) . .
C15 C14 C16 C18 0.4(5) . .
C13 C14 C16 C18 -178.5(3) . .
C18 N2 C17 C15 0.3(6) . .
C19 N2 C17 C15 -175.6(3) . .
C14 C15 C17 N2 -0.6(6) . .
C17 N2 C18 C16 0.4(5) . .
C19 N2 C18 C16 176.3(3) . .
C14 C16 C18 N2 -0.7(6) . .
C17 N2 C19 C20 -142.5(3) . .
C18 N2 C19 C20 41.5(4) . .
N2 C19 C20 C21 -110.1(4) . .
N2 C19 C20 C22 68.7(4) . .
C22 C20 C21 C23 -4.4(5) . .
C19 C20 C21 C23 174.4(3) . .
C21 C20 C22 C24 4.3(5) . .
C19 C20 C22 C24 -174.5(3) . .
C20 C21 C23 C25 0.5(5) . .
C20 C22 C24 C25 -0.2(5) . .
C22 C24 C25 C23 -3.8(5) . .
C22 C24 C25 C26 171.3(3) . .
C21 C23 C25 C24 3.6(5) . .
C21 C23 C25 C26 -171.5(3) . .
Cd1 O4 C26 O3 7.7(3) 4_665 .
Cd1 O4 C26 C25 -171.7(3) 4_665 .
Cd1 O3 C26 O4 -8.2(4) 4_665 .
Cd1 O3 C26 C25 171.2(2) 4_665 .
C24 C25 C26 O4 7.0(5) . .
C23 C25 C26 O4 -178.0(3) . .
C24 C25 C26 O3 -172.4(3) . .
C23 C25 C26 O3 2.6(5) . .
C24 C25 C26 Cd1 -112.6(15) . 4_665
C23 C25 C26 Cd1 62.4(17) . 4_665
Cd1 N3 C27 S1 170(9) . .
Cd1 N4 C28 S2 168(100) . .
