#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/96/2019620.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_2019620
loop_
_publ_author_name
'Hao, Xiao-Min'
'Chen, Gang'
'Gu, Chang-Sheng'
'Liu, Ji-Wei'
_publ_section_title
;
 The two-dimensional coordination polymer
 poly[diaqua(μ₂-1H-imidazo[4,5-f][1,10]phenanthroline)-μ₄-sulfato-μ₃-sulfato-dicadmium(II)]
;
_journal_coeditor_code           EM3069
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614015514
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd2 (S O4)2 (C13 H8 N4) (H2 O)2]'
_chemical_formula_moiety         'C13 H12 Cd2 N4 O10 S2'
_chemical_formula_sum            'C13 H12 Cd2 N4 O10 S2'
_chemical_formula_weight         673.19
_chemical_name_systematic
Poly[diaqua(μ₂-1H-imidazo[4,5-f][1,10]phenanthroline)di-μ₄-sulfato-μ₃-sulfato-dicadmium(II)]
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.25000
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3834(4)
_cell_length_b                   6.8070(3)
_cell_length_c                   25.4684(10)
_cell_measurement_reflns_used    13080
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.95
_cell_volume                     1789.40(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13080
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  0.6442
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0224P)²+1.8401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                4042
_reflns_number_total             4429
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            em3069sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019620
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_type_symbol
_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_symmetry_multiplicity
Cd Cd1 0.601890(16) 0.18001(2) 0.685949(6) 0.01611(5) Uani d . 1 1
Cd Cd2 0.390776(16) 0.70764(3) 0.651295(6) 0.01833(5) Uani d . 1 1
S S1 0.27429(5) 0.21743(9) 0.64832(2) 0.01672(12) Uani d . 1 1
S S2 0.67723(5) 0.66974(8) 0.69726(2) 0.01507(11) Uani d . 1 1
N N1 0.44948(19) 0.7270(3) 0.56638(8) 0.0180(4) Uani d . 1 1
N N2 0.20235(19) 0.7331(3) 0.59359(8) 0.0177(4) Uani d . 1 1
N N3 0.2592(2) 0.8090(3) 0.38031(7) 0.0187(4) Uani d . 1 1
N N4 0.0594(2) 0.7924(3) 0.40354(8) 0.0225(5) Uani d D 1 1
O O1 0.58301(18) 0.5079(3) 0.68323(8) 0.0286(4) Uani d . 1 1
O O9 0.49751(19) 0.1449(3) 0.76084(8) 0.0329(5) Uani d D 1 1
O O2 0.60030(17) 0.8466(3) 0.67964(7) 0.0265(4) Uani d . 1 1
O O3 0.78942(18) 0.6502(3) 0.66842(7) 0.0317(5) Uani d . 1 1
O O4 0.71269(17) 0.6759(3) 0.75420(7) 0.0289(4) Uani d . 1 1
O O5 0.30858(18) 0.4096(3) 0.67238(8) 0.0292(4) Uani d . 1 1
O O6 0.39487(15) 0.0985(3) 0.64630(6) 0.0216(4) Uani d . 1 1
O O7 0.20842(18) 0.2379(3) 0.59487(7) 0.0301(4) Uani d . 1 1
O O8 0.18897(17) 0.1138(3) 0.68196(7) 0.0241(4) Uani d . 1 1
O O10 0.3347(2) 0.8155(3) 0.72889(8) 0.0308(4) Uani d D 1 1
C C1 0.5711(2) 0.7256(4) 0.55442(10) 0.0243(5) Uani d . 1 1
C C2 0.6020(2) 0.7453(4) 0.50293(10) 0.0248(5) Uani d . 1 1
C C3 0.5044(2) 0.7651(4) 0.46254(10) 0.0218(5) Uani d . 1 1
C C4 0.3752(2) 0.7658(3) 0.47373(9) 0.0158(4) Uani d . 1 1
C C5 0.3513(2) 0.7467(3) 0.52710(9) 0.0152(4) Uani d . 1 1
C C6 0.2191(2) 0.7450(3) 0.54171(9) 0.0157(4) Uani d . 1 1
C C7 0.0833(3) 0.7255(4) 0.60768(10) 0.0252(5) Uani d . 1 1
C C8 -0.0274(3) 0.7295(4) 0.57096(11) 0.0286(6) Uani d . 1 1
C C9 -0.0129(2) 0.7455(4) 0.51851(10) 0.0252(5) Uani d . 1 1
C C10 0.1128(2) 0.7545(4) 0.50257(9) 0.0175(5) Uani d . 1 1
C C11 0.1413(2) 0.7744(4) 0.44925(9) 0.0186(5) Uani d . 1 1
C C12 0.2652(2) 0.7831(3) 0.43466(9) 0.0158(4) Uani d . 1 1
C C13 0.1341(3) 0.8137(4) 0.36404(10) 0.0238(5) Uani d . 1 1
H H1 0.6380 0.7109 0.5816 0.029 Uiso calc R 1 1
H H2 0.6881 0.7450 0.4960 0.030 Uiso calc R 1 1
H H3 0.5238 0.7780 0.4279 0.026 Uiso calc R 1 1
H H7 0.0728 0.7173 0.6434 0.030 Uiso calc R 1 1
H H8 -0.1096 0.7214 0.5822 0.034 Uiso calc R 1 1
H H9 -0.0852 0.7504 0.4935 0.030 Uiso calc R 1 1
H H13 0.1011 0.8301 0.3289 0.029 Uiso calc R 1 1
H H10B 0.270(2) 0.889(4) 0.7207(11) 0.036 Uiso d D 1 1
H H10A 0.324(3) 0.746(4) 0.7555(9) 0.036 Uiso d D 1 1
H H9B 0.557(2) 0.138(4) 0.7860(9) 0.036 Uiso d D 1 1
H H9A 0.455(2) 0.038(3) 0.7583(11) 0.036 Uiso d D 1 1
H H4N -0.0272(18) 0.803(5) 0.4018(13) 0.036 Uiso d D 1 1
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
N1 Cd2 N2 . . 72.16(7) yes
N1 Cd2 O1 . . 93.05(7) yes
N1 Cd2 O2 . . 86.37(7) yes
N2 Cd2 O1 . . 147.32(7) yes
N2 Cd2 O2 . . 146.23(7) yes
N3 Cd1 O6 3_666 . 107.82(6) yes
O1 Cd1 N3 . 3_666 90.27(7) yes
O1 Cd1 O2 . 1_545 172.48(6) yes
O1 Cd1 O4 . 2_646 95.50(7) yes
O1 Cd1 O6 . . 98.61(7) yes
O1 Cd1 O9 . . 94.67(8) yes
O2 Cd1 N3 1_545 3_666 88.92(7) yes
O2 Cd1 O4 1_545 2_646 91.91(7) yes
O2 Cd1 O6 1_545 . 74.56(6) yes
O2 Cd1 O9 1_545 . 87.39(8) yes
O2 Cd2 O1 . . 56.53(6) yes
O4 Cd1 N3 2_646 3_666 86.66(7) yes
O4 Cd1 O6 2_646 . 159.62(7) yes
O5 Cd2 N1 . . 114.38(7) yes
O5 Cd2 N2 . . 84.52(7) yes
O5 Cd2 O1 . . 75.17(6) yes
O5 Cd2 O2 . . 128.73(6) yes
O9 Cd1 N3 . 3_666 169.35(7) yes
O9 Cd1 O4 . 2_646 83.48(7) yes
O9 Cd1 O6 . . 80.79(6) yes
O10 Cd2 N1 . . 157.64(7) yes
O10 Cd2 N2 . . 104.56(7) yes
O10 Cd2 O1 . . 99.64(7) yes
O10 Cd2 O2 . . 85.42(7) yes
O10 Cd2 O5 . . 86.80(7) yes
Cd1 O1 Cd2 . . 128.41(8) no
Cd1 O2 Cd2 1_565 . 114.34(7) no
Cd1 O9 H9A . . 108(2) no
Cd1 O9 H9B . . 105(2) no
Cd2 O10 H10B . . 105(2) no
Cd2 O10 H10A . . 127(2) no
S1 O5 Cd2 . . 140.37(12) no
S1 O6 Cd1 . . 126.12(10) no
S2 O1 Cd1 . . 132.51(11) no
S2 O1 Cd2 . . 99.05(9) no
S2 O2 Cd1 . 1_565 141.90(11) no
S2 O2 Cd2 . . 102.14(9) no
S2 O4 Cd1 . 2_656 139.04(11) no
N1 C1 C2 . . 122.5(2) no
N1 C1 H1 . . 118.8 no
N1 C5 C4 . . 121.5(2) no
N1 C5 C6 . . 117.6(2) no
N2 C6 C10 . . 121.4(2) no
N2 C6 C5 . . 118.2(2) no
N2 C7 C8 . . 122.7(2) no
N2 C7 H7 . . 118.7 no
N3 C12 C4 . . 130.3(2) no
N3 C13 N4 . . 113.0(2) no
N3 C13 H13 . . 123.5 no
N4 C11 C12 . . 106.1(2) no
N4 C11 C10 . . 130.1(2) no
N4 C13 H13 . . 123.5 no
O2 S2 O1 . . 102.07(10) no
O3 S2 O4 . . 112.14(11) no
O3 S2 O2 . . 110.89(12) no
O3 S2 O1 . . 110.69(12) no
O4 S2 O1 . . 110.35(12) no
O4 S2 O2 . . 110.26(11) no
O5 S1 O6 . . 109.25(11) no
O5 S1 O8 . . 108.44(11) no
O7 S1 O5 . . 111.75(12) no
O7 S1 O8 . . 109.64(11) no
O7 S1 O6 . . 109.14(11) no
O8 S1 O6 . . 108.56(11) no
C1 N1 Cd2 . . 124.51(16) no
C1 N1 C5 . . 119.2(2) no
C1 C2 H2 . . 120.3 no
C2 C1 H1 . . 118.8 no
C2 C3 C4 . . 119.6(2) no
C2 C3 H3 . . 120.2 no
C3 C2 C1 . . 119.4(2) no
C3 C2 H2 . . 120.3 no
C3 C4 C5 . . 117.9(2) no
C3 C4 C12 . . 124.5(2) no
C4 C3 H3 . . 120.2 no
C4 C5 C6 . . 120.9(2) no
C5 N1 Cd2 . . 116.23(15) no
C5 C4 C12 . . 117.7(2) no
C6 N2 Cd2 . . 115.67(15) no
C6 C10 C9 . . 118.3(2) no
C6 C10 C11 . . 116.8(2) no
C7 N2 C6 . . 119.3(2) no
C7 N2 Cd2 . . 124.91(16) no
C7 C8 H8 . . 120.5 no
C8 C7 H7 . . 118.7 no
C8 C9 C10 . . 119.3(2) no
C8 C9 H9 . . 120.4 no
C9 C8 C7 . . 119.0(2) no
C9 C8 H8 . . 120.5 no
C9 C10 C11 . . 124.9(2) no
C10 C6 C5 . . 120.4(2) no
C10 C9 H9 . . 120.4 no
C11 N4 H4N . . 125(2) no
C11 C12 N3 . . 109.4(2) no
C11 C12 C4 . . 120.3(2) no
C12 N3 Cd1 . 3_666 139.35(16) no
C12 C11 C10 . . 123.8(2) no
C13 N3 C12 . . 104.6(2) no
C13 N3 Cd1 . 3_666 115.85(16) no
C13 N4 C11 . . 106.9(2) no
C13 N4 H4N . . 128(2) no
H9B O9 H9A . . 110.0(16) no
H10B O10 H10A . . 110.7(16) no
O1 Cd2 O6 1_565 . 123.17(6) yes
OW1 Cd2 O6 1_565 . 73.88(6) yes
O2 Cd2 O6 1_565 . 66.66(6) yes
O5 Cd2 O6 1_565 . 154.85(6) yes
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 N3 3_666 2.337(2) yes
Cd1 O1 . 2.2408(18) yes
Cd1 O2 1_545 2.2748(18) yes
Cd1 O4 2_646 2.3221(18) yes
Cd1 O6 . 2.3400(16) yes
Cd1 O9 . 2.307(2) yes
Cd2 N1 . 2.314(2) yes
Cd2 N2 . 2.322(2) yes
Cd2 O1 . 2.4782(18) yes
Cd2 O2 . 2.4099(18) yes
Cd2 O5 . 2.2875(19) yes
Cd2 O10 . 2.2437(19) yes
Cd2 O6 1_565 2.664(2) yes
S1 O5 . 1.472(2) no
S1 O6 . 1.4966(17) no
S1 O7 . 1.4619(18) no
S1 O8 . 1.4771(17) no
S2 O1 . 1.4909(18) no
S2 O2 . 1.4871(18) no
S2 O3 . 1.4492(19) no
S2 O4 . 1.4574(18) no
N1 C1 . 1.331(3) no
N1 C5 . 1.355(3) no
N2 C7 . 1.326(3) no
N2 C6 . 1.354(3) no
N3 C13 . 1.321(3) no
N3 C12 . 1.390(3) no
N3 Cd1 3_666 2.337(2) no
N4 C13 . 1.343(3) no
N4 C11 . 1.370(3) no
N4 H4N . 0.899(18) no
O2 Cd1 1_565 2.2748(18) no
O4 Cd1 2_656 2.3221(17) no
O9 H9B . 0.843(10) no
O9 H9A . 0.852(10) no
O10 H10B . 0.850(10) no
O10 H10A . 0.844(10) no
C1 C2 . 1.390(3) no
C1 H1 . 0.9300 no
C2 C3 . 1.370(3) no
C2 H2 . 0.9300 no
C3 C4 . 1.402(3) no
C3 H3 . 0.9300 no
C4 C5 . 1.414(3) no
C4 C12 . 1.435(3) no
C5 C6 . 1.460(3) no
C6 C10 . 1.406(3) no
C7 C8 . 1.401(4) no
C7 H7 . 0.9300 no
C8 C9 . 1.365(4) no
C8 H8 . 0.9300 no
C9 C10 . 1.410(3) no
C9 H9 . 0.9300 no
C10 C11 . 1.427(3) no
C11 C12 . 1.379(3) no
C13 H13 . 0.9300 no
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
N4 H4N S1 3_566 0.899(18) 2.74(2) 3.572(2) 154(3) no
N4 H4N O7 3_566 0.899(18) 1.913(19) 2.794(3) 166(3) yes
N4 H4N O8 3_566 0.899(18) 2.63(3) 3.253(3) 127(3) no
O9 H9B S2 2_646 0.843(10) 2.75(2) 3.433(2) 139(3) no
O9 H9B O3 2_646 0.843(10) 1.868(11) 2.697(3) 168(3) yes
O9 H9A O10 1_545 0.852(10) 2.050(12) 2.872(3) 162(3) yes
O10 H10A S1 2_556 0.844(10) 2.758(19) 3.5037(19) 148(3) no
O10 H10A O5 2_556 0.844(10) 2.65(3) 3.124(3) 117(2) no
O10 H10A O8 2_556 0.844(10) 1.847(11) 2.688(3) 174(3) yes
O10 H10B S1 1_565 0.850(10) 2.90(2) 3.437(2) 123(2) no
O10 H10B O8 1_565 0.850(10) 1.956(14) 2.729(3) 151(3) 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_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 S2 O1 Cd1 . . 55.86(18) no
O4 S2 O1 Cd1 . . -68.88(18) no
O2 S2 O1 Cd1 . . 173.92(15) no
O3 S2 O1 Cd2 . . -122.15(10) no
O4 S2 O1 Cd2 . . 113.11(10) no
O2 S2 O1 Cd2 . . -4.09(12) no
O2 Cd1 O1 S2 1_545 . -150.3(5) no
O9 Cd1 O1 S2 . . 104.06(16) no
O4 Cd1 O1 S2 2_646 . 20.18(17) no
N3 Cd1 O1 S2 3_666 . -66.49(16) no
O6 Cd1 O1 S2 . . -174.56(15) no
O2 Cd1 O1 Cd2 1_545 . 27.2(6) no
O9 Cd1 O1 Cd2 . . -78.44(11) no
O4 Cd1 O1 Cd2 2_646 . -162.33(11) no
N3 Cd1 O1 Cd2 3_666 . 111.00(11) no
O6 Cd1 O1 Cd2 . . 2.93(12) no
O10 Cd2 O1 S2 . . -74.96(11) no
O5 Cd2 O1 S2 . . -159.01(11) no
N1 Cd2 O1 S2 . . 86.56(10) no
N2 Cd2 O1 S2 . . 147.55(10) no
O2 Cd2 O1 S2 . . 2.96(8) no
O10 Cd2 O1 Cd1 . . 106.91(11) no
O5 Cd2 O1 Cd1 . . 22.86(11) no
N1 Cd2 O1 Cd1 . . -91.56(12) no
N2 Cd2 O1 Cd1 . . -30.58(19) no
O2 Cd2 O1 Cd1 . . -175.17(14) no
O3 S2 O2 Cd1 . 1_565 -74.6(2) no
O4 S2 O2 Cd1 . 1_565 50.2(2) no
O1 S2 O2 Cd1 . 1_565 167.48(18) no
O3 S2 O2 Cd2 . . 122.17(11) no
O4 S2 O2 Cd2 . . -113.01(10) no
O1 S2 O2 Cd2 . . 4.25(12) no
O10 Cd2 O2 S2 . . 101.75(11) no
O5 Cd2 O2 S2 . . 19.57(14) no
N1 Cd2 O2 S2 . . -99.07(11) no
N2 Cd2 O2 S2 . . -148.74(10) no
O1 Cd2 O2 S2 . . -2.99(8) no
O10 Cd2 O2 Cd1 . 1_565 -66.99(9) no
O5 Cd2 O2 Cd1 . 1_565 -149.17(8) no
N1 Cd2 O2 Cd1 . 1_565 92.19(9) no
N2 Cd2 O2 Cd1 . 1_565 42.52(16) no
O1 Cd2 O2 Cd1 . 1_565 -171.73(12) no
O3 S2 O4 Cd1 . 2_656 4.2(2) no
O2 S2 O4 Cd1 . 2_656 -119.89(18) no
O1 S2 O4 Cd1 . 2_656 128.10(18) no
O7 S1 O5 Cd2 . . -42.1(2) no
O8 S1 O5 Cd2 . . -163.06(16) no
O6 S1 O5 Cd2 . . 78.79(19) no
O10 Cd2 O5 S1 . . 169.53(19) no
N1 Cd2 O5 S1 . . -3.0(2) no
N2 Cd2 O5 S1 . . 64.56(18) no
O2 Cd2 O5 S1 . . -108.94(18) no
O1 Cd2 O5 S1 . . -89.61(19) no
O7 S1 O6 Cd1 . . 130.99(12) no
O5 S1 O6 Cd1 . . 8.54(15) no
O8 S1 O6 Cd1 . . -109.55(13) no
O1 Cd1 O6 S1 . . -29.26(13) no
O2 Cd1 O6 S1 1_545 . 153.94(13) no
O9 Cd1 O6 S1 . . 64.11(13) no
O4 Cd1 O6 S1 2_646 . 104.1(2) no
N3 Cd1 O6 S1 3_666 . -122.34(12) no
O10 Cd2 N1 C1 . . 94.3(3) no
O5 Cd2 N1 C1 . . -105.5(2) no
N2 Cd2 N1 C1 . . 179.3(2) no
O2 Cd2 N1 C1 . . 25.7(2) no
O1 Cd2 N1 C1 . . -30.5(2) no
O10 Cd2 N1 C5 . . -83.7(3) no
O5 Cd2 N1 C5 . . 76.45(18) no
N2 Cd2 N1 C5 . . 1.28(17) no
O2 Cd2 N1 C5 . . -152.29(18) no
O1 Cd2 N1 C5 . . 151.55(17) no
O10 Cd2 N2 C7 . . -26.7(2) no
O5 Cd2 N2 C7 . . 58.5(2) no
N1 Cd2 N2 C7 . . 176.3(2) no
O2 Cd2 N2 C7 . . -130.6(2) no
O1 Cd2 N2 C7 . . 109.8(2) no
O10 Cd2 N2 C6 . . 157.25(17) no
O5 Cd2 N2 C6 . . -117.51(18) no
N1 Cd2 N2 C6 . . 0.30(16) no
O2 Cd2 N2 C6 . . 53.4(2) no
O1 Cd2 N2 C6 . . -66.2(2) no
C5 N1 C1 C2 . . 0.5(4) no
Cd2 N1 C1 C2 . . -177.4(2) no
N1 C1 C2 C3 . . -0.6(4) no
C1 C2 C3 C4 . . 0.2(4) no
C2 C3 C4 C5 . . 0.3(4) no
C2 C3 C4 C12 . . -179.2(2) no
C1 N1 C5 C4 . . 0.0(4) no
Cd2 N1 C5 C4 . . 178.12(17) no
C1 N1 C5 C6 . . 179.2(2) no
Cd2 N1 C5 C6 . . -2.7(3) no
C3 C4 C5 N1 . . -0.4(4) no
C12 C4 C5 N1 . . 179.1(2) no
C3 C4 C5 C6 . . -179.6(2) no
C12 C4 C5 C6 . . -0.1(3) no
C7 N2 C6 C10 . . 1.6(4) no
Cd2 N2 C6 C10 . . 177.90(18) no
C7 N2 C6 C5 . . -178.0(2) no
Cd2 N2 C6 C5 . . -1.8(3) no
N1 C5 C6 N2 . . 3.0(3) no
C4 C5 C6 N2 . . -177.8(2) no
N1 C5 C6 C10 . . -176.7(2) no
C4 C5 C6 C10 . . 2.6(4) no
C6 N2 C7 C8 . . -0.1(4) no
Cd2 N2 C7 C8 . . -176.0(2) no
N2 C7 C8 C9 . . -1.3(5) no
C7 C8 C9 C10 . . 1.0(4) no
N2 C6 C10 C9 . . -1.9(4) no
C5 C6 C10 C9 . . 177.8(2) no
N2 C6 C10 C11 . . 177.6(2) no
C5 C6 C10 C11 . . -2.7(4) no
C8 C9 C10 C6 . . 0.5(4) no
C8 C9 C10 C11 . . -178.9(3) no
C13 N4 C11 C12 . . -0.8(3) no
C13 N4 C11 C10 . . 177.9(3) no
C6 C10 C11 N4 . . -178.0(3) no
C9 C10 C11 N4 . . 1.4(5) no
C6 C10 C11 C12 . . 0.5(4) no
C9 C10 C11 C12 . . 179.9(3) no
N4 C11 C12 N3 . . 0.8(3) no
C10 C11 C12 N3 . . -178.0(2) no
N4 C11 C12 C4 . . -179.2(2) no
C10 C11 C12 C4 . . 2.0(4) no
C13 N3 C12 C11 . . -0.4(3) no
Cd1 N3 C12 C11 3_666 . -174.23(18) no
C13 N3 C12 C4 . . 179.5(3) no
Cd1 N3 C12 C4 3_666 . 5.7(4) no
C3 C4 C12 C11 . . 177.4(2) no
C5 C4 C12 C11 . . -2.2(3) no
C3 C4 C12 N3 . . -2.6(4) no
C5 C4 C12 N3 . . 177.9(2) no
C12 N3 C13 N4 . . -0.2(3) no
Cd1 N3 C13 N4 3_666 . 175.38(17) no
C11 N4 C13 N3 . . 0.6(3) no
