#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/78/2207800.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207800
loop_
_publ_author_name
'Fan, Sai-Rong'
'Xiao, Hong-Ping'
'Zhu, Long-Guan'
_publ_section_title
;
 Bis(μ-5-sulfonatosalicylato)bis[bis(1,10-phenanthroline)cadmium(II)]
 monohydrate
;
_journal_coeditor_code           IS6151
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m18
_journal_page_last               m20
_journal_paper_doi               10.1107/S1600536805039437
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd2 (C7 H4 O6 S)2 (C12 H8 N2)4], H2 O'
_chemical_formula_moiety         'C62 H40 Cd2 N8 O12 S2, H2 O'
_chemical_formula_sum            'C62 H42 Cd2 N8 O13 S2'
_chemical_formula_weight         1395.96
_chemical_name_systematic
;
Bis(μ-5-sulfonatosalicylato)bis[bis(1,10-phenanthroline)cadmium(II)]
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.7780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1984(7)
_cell_length_b                   9.8340(4)
_cell_length_c                   18.9902(8)
_cell_measurement_reflns_used    7178
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.3
_cell_volume                     2788.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14180
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4905
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.031
_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)+(0.0314P)²+2.1742P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.070
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                4600
_reflns_number_total             4905
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is6151.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207800
_cod_database_fobs_code          2207800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cd1 0.716876(12) 0.22732(2) 0.980272(10) 0.03252(8) Uani d . 1 Cd
S1 0.58041(4) 0.11818(7) 0.80855(4) 0.03517(16) Uani d . 1 S
N1 0.85396(15) 0.3304(3) 1.03881(12) 0.0399(6) Uani d . 1 N
N2 0.83530(14) 0.1325(2) 0.93496(12) 0.0375(5) Uani d . 1 N
N3 0.70536(14) 0.4285(2) 0.90958(12) 0.0360(5) Uani d . 1 N
N4 0.64130(15) 0.3972(2) 1.03419(12) 0.0368(5) Uani d . 1 N
O1 0.34167(14) -0.0890(2) 0.94857(11) 0.0465(5) Uani d . 1 O
O2 0.20607(14) -0.0316(3) 0.89132(13) 0.0652(7) Uani d . 1 O
O3 0.18930(16) 0.1432(4) 0.79092(15) 0.0816(9) Uani d D 1 O
O4 0.61524(13) 0.1302(2) 0.88582(10) 0.0491(5) Uani d . 1 O
O5 0.60269(13) -0.0135(2) 0.78217(11) 0.0484(5) Uani d . 1 O
O6 0.60394(15) 0.2308(2) 0.76750(13) 0.0546(6) Uani d . 1 O
O1W 0.0108(4) 0.2434(6) 0.7480(5) 0.101(2) Uani d PD 0.50 O
C1 0.8636(2) 0.4279(3) 1.08740(17) 0.0505(8) Uani d . 1 C
H1 0.8125 0.4615 1.1016 0.061 Uiso calc R 1 H
C2 0.9460(2) 0.4834(4) 1.11854(18) 0.0585(9) Uani d . 1 C
H2 0.9496 0.5518 1.1528 0.070 Uiso calc R 1 H
C3 1.0205(2) 0.4356(4) 1.09788(19) 0.0612(10) Uani d . 1 C
H3 1.0762 0.4707 1.1185 0.073 Uiso calc R 1 H
C4 1.0147(2) 0.3338(4) 1.04569(17) 0.0492(8) Uani d . 1 C
C5 1.0899(2) 0.2803(4) 1.0206(2) 0.0631(10) Uani d . 1 C
H5 1.1467 0.3131 1.0399 0.076 Uiso calc R 1 H
C6 1.0815(2) 0.1845(4) 0.9702(2) 0.0613(10) Uani d . 1 C
H6 1.1323 0.1521 0.9550 0.074 Uiso calc R 1 H
C7 0.99501(19) 0.1302(3) 0.93883(17) 0.0481(8) Uani d . 1 C
C8 0.9828(2) 0.0300(4) 0.88617(19) 0.0571(9) Uani d . 1 C
H8 1.0320 -0.0046 0.8695 0.069 Uiso calc R 1 H
C9 0.8995(2) -0.0177(4) 0.85898(18) 0.0552(9) Uani d . 1 C
H9 0.8909 -0.0850 0.8240 0.066 Uiso calc R 1 H
C10 0.8268(2) 0.0372(3) 0.88506(16) 0.0455(7) Uani d . 1 C
H10 0.7697 0.0049 0.8663 0.055 Uiso calc R 1 H
C11 0.92857(18) 0.2831(3) 1.01692(16) 0.0395(7) Uani d . 1 C
C12 0.91869(18) 0.1798(3) 0.96226(15) 0.0391(7) Uani d . 1 C
C13 0.73720(19) 0.4448(3) 0.84968(15) 0.0433(7) Uani d . 1 C
H13 0.7634 0.3704 0.8314 0.052 Uiso calc R 1 H
C14 0.7333(2) 0.5678(4) 0.81273(16) 0.0492(8) Uani d . 1 C
H14 0.7572 0.5751 0.7712 0.059 Uiso calc R 1 H
C15 0.6940(2) 0.6771(4) 0.83823(17) 0.0504(8) Uani d . 1 C
H15 0.6902 0.7597 0.8139 0.060 Uiso calc R 1 H
C16 0.65929(18) 0.6645(3) 0.90134(16) 0.0417(7) Uani d . 1 C
C17 0.6172(2) 0.7747(3) 0.93158(19) 0.0532(8) Uani d . 1 C
H17 0.6134 0.8594 0.9095 0.064 Uiso calc R 1 H
C18 0.5831(2) 0.7577(3) 0.99141(19) 0.0535(9) Uani d . 1 C
H18 0.5547 0.8302 1.0093 0.064 Uiso calc R 1 H
C19 0.58975(19) 0.6304(3) 1.02798(16) 0.0420(7) Uani d . 1 C
C20 0.5548(2) 0.6082(3) 1.09024(17) 0.0515(8) Uani d . 1 C
H20 0.5244 0.6776 1.1088 0.062 Uiso calc R 1 H
C21 0.5652(2) 0.4855(4) 1.12357(17) 0.0514(8) Uani d . 1 C
H21 0.5430 0.4708 1.1653 0.062 Uiso calc R 1 H
C22 0.60952(19) 0.3823(3) 1.09446(16) 0.0449(7) Uani d . 1 C
H22 0.6173 0.2992 1.1181 0.054 Uiso calc R 1 H
C23 0.66689(17) 0.5372(3) 0.93577(14) 0.0345(6) Uani d . 1 C
C24 0.63275(17) 0.5197(3) 1.00127(14) 0.0347(6) Uani d . 1 C
C25 0.28959(19) -0.0286(3) 0.89914(16) 0.0404(7) Uani d . 1 C
C26 0.33121(18) 0.0502(3) 0.84613(14) 0.0363(6) Uani d . 1 C
C27 0.27890(19) 0.1348(4) 0.79563(17) 0.0503(8) Uani d . 1 C
C28 0.3187(2) 0.2132(4) 0.75002(17) 0.0540(9) Uani d . 1 C
H28 0.2837 0.2704 0.7172 0.065 Uiso calc R 1 H
C29 0.4099(2) 0.2075(3) 0.75268(15) 0.0434(7) Uani d . 1 C
H29 0.4361 0.2605 0.7217 0.052 Uiso calc R 1 H
C30 0.46250(17) 0.1222(3) 0.80172(13) 0.0329(6) Uani d . 1 C
C31 0.42321(17) 0.0449(3) 0.84784(14) 0.0328(6) Uani d . 1 C
H31 0.4587 -0.0118 0.8807 0.039 Uiso calc R 1 H
H1A 0.0659(12) 0.265(6) 0.755(5) 0.080 Uiso d PD 0.50 H
H1B -0.021(3) 0.315(4) 0.744(4) 0.080 Uiso d PD 0.50 H
H3A 0.178(3) 0.088(3) 0.8223(17) 0.080 Uiso d D 1 H
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 O4 3_657 . 86.23(8) yes
O1 Cd1 N1 3_657 . 112.96(8) yes
O1 Cd1 N2 3_657 . 113.91(8) yes
O1 Cd1 N3 3_657 . 149.14(8) yes
O1 Cd1 N4 3_657 . 83.50(8) yes
O4 Cd1 N1 . . 156.97(8) yes
O4 Cd1 N2 . . 89.91(8) yes
O4 Cd1 N3 . . 86.47(8) yes
O4 Cd1 N4 . . 108.38(8) yes
N1 Cd1 N2 . . 71.08(8) yes
N1 Cd1 N3 . . 82.87(8) yes
N1 Cd1 N4 . . 87.20(8) yes
N2 Cd1 N3 . . 96.01(8) yes
N2 Cd1 N4 . . 155.99(8) yes
N3 Cd1 N4 . . 70.53(8) yes
O5 S1 O4 . . 110.67(13) yes
O6 S1 O4 . . 113.57(14) yes
O6 S1 O5 . . 113.74(13) yes
O6 S1 C30 . . 107.08(13) ?
O5 S1 C30 . . 107.02(12) ?
O4 S1 C30 . . 103.99(12) ?
C1 N1 C11 . . 118.1(3) ?
C1 N1 Cd1 . . 127.3(2) ?
C11 N1 Cd1 . . 114.58(19) ?
C10 N2 C12 . . 118.4(2) ?
C10 N2 Cd1 . . 124.76(19) ?
C12 N2 Cd1 . . 116.88(19) ?
C13 N3 C23 . . 118.1(3) ?
C13 N3 Cd1 . . 125.7(2) ?
C23 N3 Cd1 . . 116.08(17) ?
C22 N4 C24 . . 118.4(2) ?
C22 N4 Cd1 . . 125.3(2) ?
C24 N4 Cd1 . . 116.19(17) ?
C25 O1 Cd1 . 3_657 118.44(18) ?
C27 O3 H3A . . 105(3) ?
S1 O4 Cd1 . . 149.48(13) ?
H1A O1W H1B . . 109.8(18) ?
N1 C1 C2 . . 123.8(3) ?
N1 C1 H1 . . 118.1 ?
C2 C1 H1 . . 118.1 ?
C3 C2 C1 . . 118.5(3) ?
C3 C2 H2 . . 120.8 ?
C1 C2 H2 . . 120.8 ?
C2 C3 C4 . . 120.6(3) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C3 C4 C11 . . 117.2(3) ?
C3 C4 C5 . . 123.7(3) ?
C11 C4 C5 . . 119.1(3) ?
C6 C5 C4 . . 121.9(3) ?
C6 C5 H5 . . 119.1 ?
C4 C5 H5 . . 119.1 ?
C5 C6 C7 . . 121.1(3) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C8 C7 C12 . . 117.8(3) ?
C8 C7 C6 . . 123.3(3) ?
C12 C7 C6 . . 118.9(3) ?
C9 C8 C7 . . 120.5(3) ?
C9 C8 H8 . . 119.8 ?
C7 C8 H8 . . 119.8 ?
C8 C9 C10 . . 118.3(3) ?
C8 C9 H9 . . 120.9 ?
C10 C9 H9 . . 120.9 ?
N2 C10 C9 . . 123.3(3) ?
N2 C10 H10 . . 118.3 ?
C9 C10 H10 . . 118.3 ?
N1 C11 C4 . . 121.8(3) ?
N1 C11 C12 . . 118.7(2) ?
C4 C11 C12 . . 119.5(3) ?
N2 C12 C7 . . 121.8(3) ?
N2 C12 C11 . . 118.7(2) ?
C7 C12 C11 . . 119.5(3) ?
N3 C13 C14 . . 123.2(3) ?
N3 C13 H13 . . 118.4 ?
C14 C13 H13 . . 118.4 ?
C15 C14 C13 . . 119.1(3) ?
C15 C14 H14 . . 120.4 ?
C13 C14 H14 . . 120.4 ?
C14 C15 C16 . . 119.6(3) ?
C14 C15 H15 . . 120.2 ?
C16 C15 H15 . . 120.2 ?
C15 C16 C23 . . 117.7(3) ?
C15 C16 C17 . . 122.9(3) ?
C23 C16 C17 . . 119.4(3) ?
C18 C17 C16 . . 121.1(3) ?
C18 C17 H17 . . 119.5 ?
C16 C17 H17 . . 119.5 ?
C17 C18 C19 . . 121.2(3) ?
C17 C18 H18 . . 119.4 ?
C19 C18 H18 . . 119.4 ?
C20 C19 C24 . . 117.2(3) ?
C20 C19 C18 . . 123.0(3) ?
C24 C19 C18 . . 119.8(3) ?
C21 C20 C19 . . 120.2(3) ?
C21 C20 H20 . . 119.9 ?
C19 C20 H20 . . 119.9 ?
C20 C21 C22 . . 119.1(3) ?
C20 C21 H21 . . 120.4 ?
C22 C21 H21 . . 120.4 ?
N4 C22 C21 . . 122.9(3) ?
N4 C22 H22 . . 118.5 ?
C21 C22 H22 . . 118.5 ?
N3 C23 C16 . . 122.3(3) ?
N3 C23 C24 . . 118.1(2) ?
C16 C23 C24 . . 119.6(3) ?
N4 C24 C19 . . 122.1(3) ?
N4 C24 C23 . . 119.0(2) ?
C19 C24 C23 . . 118.9(3) ?
O2 C25 O1 . . 124.1(3) ?
O2 C25 C26 . . 118.6(3) ?
O1 C25 C26 . . 117.3(2) ?
C31 C26 C27 . . 118.5(3) ?
C31 C26 C25 . . 120.8(2) ?
C27 C26 C25 . . 120.7(3) ?
O3 C27 C28 . . 118.6(3) ?
O3 C27 C26 . . 121.2(3) ?
C28 C27 C26 . . 120.1(3) ?
C29 C28 C27 . . 120.7(3) ?
C29 C28 H28 . . 119.7 ?
C27 C28 H28 . . 119.7 ?
C28 C29 C30 . . 119.8(3) ?
C28 C29 H29 . . 120.1 ?
C30 C29 H29 . . 120.1 ?
C31 C30 C29 . . 119.7(3) ?
C31 C30 S1 . . 119.6(2) ?
C29 C30 S1 . . 120.6(2) ?
C30 C31 C26 . . 121.1(2) ?
C30 C31 H31 . . 119.4 ?
C26 C31 H31 . . 119.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 3_657 2.2177(19) yes
Cd1 O4 . 2.3407(19) yes
Cd1 N1 . 2.395(2) yes
Cd1 N2 . 2.330(2) yes
Cd1 N3 . 2.379(2) yes
Cd1 N4 . 2.366(2) yes
S1 O4 . 1.469(2) yes
S1 O5 . 1.451(2) yes
S1 O6 . 1.437(2) yes
S1 C30 . 1.773(3) ?
N1 C1 . 1.320(4) ?
N1 C11 . 1.360(4) ?
N2 C10 . 1.322(4) ?
N2 C12 . 1.359(4) ?
N3 C13 . 1.327(4) ?
N3 C23 . 1.356(3) ?
N4 C22 . 1.331(4) ?
N4 C24 . 1.353(4) ?
O1 C25 . 1.258(3) ?
O1 Cd1 3_657 2.2177(19) ?
O2 C25 . 1.251(3) ?
O3 C27 . 1.351(4) ?
O3 H3A . 0.85(3) ?
O1W H1A . 0.850(10) ?
O1W H1B . 0.849(10) ?
C1 C2 . 1.392(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.350(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.400(5) ?
C3 H3 . 0.9300 ?
C4 C11 . 1.411(4) ?
C4 C5 . 1.420(5) ?
C5 C6 . 1.332(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.440(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.392(5) ?
C7 C12 . 1.405(4) ?
C8 C9 . 1.358(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.400(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.440(4) ?
C13 C14 . 1.394(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.362(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.402(4) ?
C15 H15 . 0.9300 ?
C16 C23 . 1.407(4) ?
C16 C17 . 1.432(4) ?
C17 C18 . 1.344(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.425(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.401(4) ?
C19 C24 . 1.412(4) ?
C20 C21 . 1.358(5) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.388(4) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.445(4) ?
C25 C26 . 1.500(4) ?
C26 C31 . 1.394(4) ?
C26 C27 . 1.400(4) ?
C27 C28 . 1.381(5) ?
C28 C29 . 1.378(4) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.389(4) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.377(4) ?
C31 H31 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1w H1B O5 2_556 0.849(10) 2.097(16) 2.940(6) 172(8) yes
O1w H1A O3 . 0.850(10) 2.22(5) 2.858(7) 131(5) yes
O3 H3A O2 . 0.85(3) 1.75(2) 2.545(4) 154(4) yes
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_site_symmetry_1
_geom_torsion
O1 Cd1 N1 C1 3_657 -73.2(3)
N2 Cd1 N1 C1 . 178.1(3)
O4 Cd1 N1 C1 . 142.3(2)
N4 Cd1 N1 C1 . 8.5(3)
N3 Cd1 N1 C1 . 79.2(3)
O1 Cd1 N1 C11 3_657 108.56(19)
N2 Cd1 N1 C11 . -0.10(18)
O4 Cd1 N1 C11 . -35.9(3)
N4 Cd1 N1 C11 . -169.7(2)
N3 Cd1 N1 C11 . -99.0(2)
O1 Cd1 N2 C10 3_657 72.5(2)
O4 Cd1 N2 C10 . -13.3(2)
N4 Cd1 N2 C10 . -153.8(2)
N3 Cd1 N2 C10 . -99.8(2)
N1 Cd1 N2 C10 . 179.9(3)
O1 Cd1 N2 C12 3_657 -107.6(2)
O4 Cd1 N2 C12 . 166.6(2)
N4 Cd1 N2 C12 . 26.1(3)
N3 Cd1 N2 C12 . 80.2(2)
N1 Cd1 N2 C12 . -0.17(19)
O1 Cd1 N3 C13 3_657 -146.6(2)
N2 Cd1 N3 C13 . 19.6(2)
O4 Cd1 N3 C13 . -70.0(2)
N4 Cd1 N3 C13 . 179.1(2)
N1 Cd1 N3 C13 . 89.6(2)
O1 Cd1 N3 C23 3_657 37.2(3)
N2 Cd1 N3 C23 . -156.68(18)
O4 Cd1 N3 C23 . 113.78(18)
N4 Cd1 N3 C23 . 2.87(17)
N1 Cd1 N3 C23 . -86.67(18)
O1 Cd1 N4 C22 3_657 16.5(2)
N2 Cd1 N4 C22 . -121.8(3)
O4 Cd1 N4 C22 . 100.3(2)
N3 Cd1 N4 C22 . 179.5(2)
N1 Cd1 N4 C22 . -97.0(2)
O1 Cd1 N4 C24 3_657 -165.6(2)
N2 Cd1 N4 C24 . 56.2(3)
O4 Cd1 N4 C24 . -81.7(2)
N3 Cd1 N4 C24 . -2.47(18)
N1 Cd1 N4 C24 . 80.95(19)
O6 S1 O4 Cd1 . -19.5(3)
O5 S1 O4 Cd1 . 109.8(3)
C30 S1 O4 Cd1 . -135.6(3)
O1 Cd1 O4 S1 3_657 -175.6(3)
N2 Cd1 O4 S1 . -61.7(3)
N4 Cd1 O4 S1 . 102.5(3)
N3 Cd1 O4 S1 . 34.4(3)
N1 Cd1 O4 S1 . -28.1(4)
C11 N1 C1 C2 . -1.3(5)
Cd1 N1 C1 C2 . -179.4(2)
N1 C1 C2 C3 . 0.3(5)
C1 C2 C3 C4 . 0.8(5)
C2 C3 C4 C11 . -0.8(5)
C2 C3 C4 C5 . 179.0(3)
C3 C4 C5 C6 . -179.2(4)
C11 C4 C5 C6 . 0.6(5)
C4 C5 C6 C7 . -0.2(6)
C5 C6 C7 C8 . -179.9(4)
C5 C6 C7 C12 . -0.1(5)
C12 C7 C8 C9 . -0.2(5)
C6 C7 C8 C9 . 179.6(3)
C7 C8 C9 C10 . 0.3(5)
C12 N2 C10 C9 . 0.1(5)
Cd1 N2 C10 C9 . -180.0(2)
C8 C9 C10 N2 . -0.3(5)
C1 N1 C11 C4 . 1.2(4)
Cd1 N1 C11 C4 . 179.6(2)
C1 N1 C11 C12 . -178.0(3)
Cd1 N1 C11 C12 . 0.4(3)
C3 C4 C11 N1 . -0.2(4)
C5 C4 C11 N1 . -180.0(3)
C3 C4 C11 C12 . 179.0(3)
C5 C4 C11 C12 . -0.8(4)
C10 N2 C12 C7 . 0.0(4)
Cd1 N2 C12 C7 . -179.9(2)
C10 N2 C12 C11 . -179.7(3)
Cd1 N2 C12 C11 . 0.4(3)
C8 C7 C12 N2 . 0.0(4)
C6 C7 C12 N2 . -179.8(3)
C8 C7 C12 C11 . 179.7(3)
C6 C7 C12 C11 . -0.1(4)
N1 C11 C12 N2 . -0.5(4)
C4 C11 C12 N2 . -179.8(3)
N1 C11 C12 C7 . 179.8(3)
C4 C11 C12 C7 . 0.5(4)
C23 N3 C13 C14 . 0.2(4)
Cd1 N3 C13 C14 . -176.0(2)
N3 C13 C14 C15 . -0.9(5)
C13 C14 C15 C16 . 0.7(5)
C14 C15 C16 C23 . 0.0(4)
C14 C15 C16 C17 . 179.9(3)
C15 C16 C17 C18 . 178.6(3)
C23 C16 C17 C18 . -1.5(5)
C16 C17 C18 C19 . 1.7(5)
C17 C18 C19 C20 . -179.7(3)
C17 C18 C19 C24 . 0.0(5)
C24 C19 C20 C21 . 1.9(5)
C18 C19 C20 C21 . -178.4(3)
C19 C20 C21 C22 . -1.0(5)
C24 N4 C22 C21 . 2.4(4)
Cd1 N4 C22 C21 . -179.7(2)
C20 C21 C22 N4 . -1.2(5)
C13 N3 C23 C16 . 0.5(4)
Cd1 N3 C23 C16 . 177.1(2)
C13 N3 C23 C24 . -179.6(2)
Cd1 N3 C23 C24 . -3.0(3)
C15 C16 C23 N3 . -0.6(4)
C17 C16 C23 N3 . 179.5(3)
C15 C16 C23 C24 . 179.5(3)
C17 C16 C23 C24 . -0.4(4)
C22 N4 C24 C19 . -1.4(4)
Cd1 N4 C24 C19 . -179.5(2)
C22 N4 C24 C23 . -179.9(2)
Cd1 N4 C24 C23 . 1.9(3)
C20 C19 C24 N4 . -0.7(4)
C18 C19 C24 N4 . 179.6(3)
C20 C19 C24 C23 . 177.8(3)
C18 C19 C24 C23 . -1.9(4)
N3 C23 C24 N4 . 0.8(4)
C16 C23 C24 N4 . -179.4(2)
N3 C23 C24 C19 . -177.8(2)
C16 C23 C24 C19 . 2.0(4)
Cd1 O1 C25 O2 3_657 6.8(4)
Cd1 O1 C25 C26 3_657 -172.38(18)
O2 C25 C26 C31 . -173.0(3)
O1 C25 C26 C31 . 6.2(4)
O2 C25 C26 C27 . 9.5(4)
O1 C25 C26 C27 . -171.3(3)
C31 C26 C27 O3 . 179.4(3)
C25 C26 C27 O3 . -3.1(5)
C31 C26 C27 C28 . -1.5(5)
C25 C26 C27 C28 . 176.0(3)
O3 C27 C28 C29 . -179.7(3)
C26 C27 C28 C29 . 1.1(5)
C27 C28 C29 C30 . -0.1(5)
C28 C29 C30 C31 . -0.6(4)
C28 C29 C30 S1 . -177.5(2)
O6 S1 C30 C31 . -166.0(2)
O5 S1 C30 C31 . 71.7(2)
O4 S1 C30 C31 . -45.5(2)
O6 S1 C30 C29 . 10.9(3)
O5 S1 C30 C29 . -111.4(2)
O4 S1 C30 C29 . 131.4(2)
C29 C30 C31 C26 . 0.2(4)
S1 C30 C31 C26 . 177.1(2)
C27 C26 C31 C30 . 0.9(4)
C25 C26 C31 C30 . -176.7(2)
