#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/25/4502512.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_4502512
loop_
_publ_author_name
'Bai, Hong-Ye'
'Ma, Jian-Fang'
'Yang, Jin'
'Liu, Ying-Ying'
Hua-Wu,
'Ma, Ji-Cheng'
_publ_section_title
;
 Effect of Anions on the Self-Assembly of Cd(II)-Containing Coordination
 Polymers Based on a Novel Flexible Tetrakis(imidazole) Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              995
_journal_paper_doi               10.1021/cg901332m
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C34 H44 Cd2 N16 O10 S2, 4(H2 O)'
_chemical_formula_sum            'C34 H52 Cd2 N16 O14 S2'
_chemical_formula_weight         1197.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                99.496(2)
_cell_angle_beta                 97.491(2)
_cell_angle_gamma                92.382(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6142(3)
_cell_length_b                   13.2044(4)
_cell_length_c                   16.2359(5)
_cell_measurement_reflns_used    10159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      4.2
_cell_volume                     2220.56(12)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω 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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16799
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10159
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0274
_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)+(0.0407P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                8104
_reflns_number_total             10159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901332m_si_002.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2220.56(11)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               4502512
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
Cd1 Cd -0.262621(14) -0.248618(11) 0.756919(9) 0.02162(5) Uani 1 1 d .
Cd2 Cd 0.257766(13) 0.253750(11) 0.751273(9) 0.02196(5) Uani 1 1 d .
C1 C 0.6311(2) 0.37668(15) 0.50186(13) 0.0214(4) Uani 1 1 d .
H1A H 0.6207 0.3716 0.4410 0.026 Uiso 1 1 calc R
H1B H 0.5492 0.3578 0.5173 0.026 Uiso 1 1 calc R
C2 C 0.6598(2) 0.53090(16) 0.62005(13) 0.0259(5) Uani 1 1 d .
H2 H 0.6211 0.5004 0.6589 0.031 Uiso 1 1 calc R
C3 C 0.7569(2) 0.63923(17) 0.56149(14) 0.0330(5) Uani 1 1 d .
H3 H 0.7991 0.6991 0.5532 0.040 Uiso 1 1 calc R
C4 C 0.7297(2) 0.55348(16) 0.50296(14) 0.0304(5) Uani 1 1 d .
H4 H 0.7487 0.5435 0.4480 0.037 Uiso 1 1 calc R
C5 C 0.72719(18) 0.29903(15) 0.52737(12) 0.0182(4) Uani 1 1 d .
C6 C 0.73385(19) 0.28901(16) 0.62152(12) 0.0223(4) Uani 1 1 d .
H6A H 0.8078 0.2517 0.6366 0.027 Uiso 1 1 calc R
H6B H 0.7470 0.3575 0.6551 0.027 Uiso 1 1 calc R
C7 C 0.5117(2) 0.27720(17) 0.66149(14) 0.0275(5) Uani 1 1 d .
H7 H 0.4918 0.3441 0.6569 0.033 Uiso 1 1 calc R
C8 C 0.6161(2) 0.13754(17) 0.65934(14) 0.0269(5) Uani 1 1 d .
H8 H 0.6785 0.0905 0.6537 0.032 Uiso 1 1 calc R
C9 C 0.5002(2) 0.12188(17) 0.68394(14) 0.0291(5) Uani 1 1 d .
H9 H 0.4695 0.0607 0.6977 0.035 Uiso 1 1 calc R
C10 C 0.69578(19) 0.19213(16) 0.46882(13) 0.0232(4) Uani 1 1 d .
H10A H 0.7501 0.1870 0.4249 0.028 Uiso 1 1 calc R
H10B H 0.7172 0.1388 0.5018 0.028 Uiso 1 1 calc R
C11 C 0.5209(2) 0.18756(17) 0.35078(13) 0.0266(5) Uani 1 1 d .
H11 H 0.5718 0.2146 0.3162 0.032 Uiso 1 1 calc R
C12 C 0.3610(2) 0.12482(16) 0.39788(14) 0.0287(5) Uani 1 1 d .
H12 H 0.2791 0.0996 0.4013 0.034 Uiso 1 1 calc R
C13 C 0.4604(2) 0.13170(16) 0.45960(14) 0.0269(5) Uani 1 1 d .
H13 H 0.4598 0.1134 0.5124 0.032 Uiso 1 1 calc R
C14 C 0.86093(19) 0.34066(16) 0.51359(13) 0.0216(4) Uani 1 1 d .
H14A H 0.8591 0.3442 0.4542 0.026 Uiso 1 1 calc R
H14B H 0.8772 0.4102 0.5448 0.026 Uiso 1 1 calc R
C15 C 1.0029(2) 0.18697(16) 0.50042(13) 0.0261(5) Uani 1 1 d .
H15 H 0.9650 0.1477 0.4497 0.031 Uiso 1 1 calc R
C16 C 1.1056(2) 0.16442(18) 0.55182(14) 0.0306(5) Uani 1 1 d .
H16 H 1.1502 0.1055 0.5419 0.037 Uiso 1 1 calc R
C17 C 1.0494(2) 0.30996(18) 0.61006(13) 0.0269(5) Uani 1 1 d .
H17 H 1.0471 0.3715 0.6470 0.032 Uiso 1 1 calc R
C18 C -0.0049(2) 0.22856(17) 0.83366(13) 0.0263(5) Uani 1 1 d .
H18 H 0.0138 0.1613 0.8379 0.032 Uiso 1 1 calc R
C19 C 0.0084(2) 0.38424(17) 0.81151(13) 0.0280(5) Uani 1 1 d .
H19 H 0.0399 0.4450 0.7976 0.034 Uiso 1 1 calc R
C20 C -0.1066(2) 0.36987(17) 0.83650(13) 0.0279(5) Uani 1 1 d .
H20 H -0.1680 0.4177 0.8425 0.033 Uiso 1 1 calc R
C21 C -0.2236(2) 0.22209(17) 0.87976(12) 0.0253(5) Uani 1 1 d .
H21A H -0.2395 0.1524 0.8487 0.030 Uiso 1 1 calc R
H21B H -0.2978 0.2595 0.8655 0.030 Uiso 1 1 calc R
C22 C -0.20950(19) 0.21763(16) 0.97535(12) 0.0216(4) Uani 1 1 d .
C23 C -0.1668(2) 0.32611(17) 1.02902(14) 0.0260(5) Uani 1 1 d .
H23A H -0.1869 0.3777 0.9940 0.031 Uiso 1 1 calc R
H23B H -0.2168 0.3377 1.0752 0.031 Uiso 1 1 calc R
C24 C 0.0152(2) 0.32704(18) 1.14200(14) 0.0290(5) Uani 1 1 d .
H24 H -0.0345 0.3078 1.1807 0.035 Uiso 1 1 calc R
C25 C 0.0701(2) 0.36972(16) 1.02680(13) 0.0270(5) Uani 1 1 d .
H25 H 0.0677 0.3850 0.9727 0.032 Uiso 1 1 calc R
C26 C 0.1741(2) 0.37028(16) 1.08377(14) 0.0292(5) Uani 1 1 d .
H26 H 0.2569 0.3868 1.0752 0.035 Uiso 1 1 calc R
C27 C -0.2513(2) -0.12296(17) 0.95756(14) 0.0308(5) Uani 1 1 d .
H27 H -0.2915 -0.1807 0.9711 0.037 Uiso 1 1 calc R
C28 C -0.2169(2) -0.03456(17) 1.01152(14) 0.0306(5) Uani 1 1 d .
H28 H -0.2288 -0.0202 1.0679 0.037 Uiso 1 1 calc R
C29 C -0.1632(2) -0.02239(17) 0.88784(13) 0.0267(5) Uani 1 1 d .
H29 H -0.1301 0.0039 0.8449 0.032 Uiso 1 1 calc R
C30 C -0.1158(2) 0.13768(16) 1.00019(14) 0.0260(5) Uani 1 1 d .
H30A H -0.0357 0.1515 0.9801 0.031 Uiso 1 1 calc R
H30B H -0.0994 0.1465 1.0612 0.031 Uiso 1 1 calc R
C31 C -0.3417(2) 0.18388(18) 0.99714(14) 0.0267(5) Uani 1 1 d .
H31A H -0.3610 0.1118 0.9731 0.032 Uiso 1 1 calc R
H31B H -0.3361 0.1902 1.0579 0.032 Uiso 1 1 calc R
C32 C -0.5317(2) 0.20744(17) 0.89785(13) 0.0260(5) Uani 1 1 d .
H32 H -0.5335 0.1421 0.8657 0.031 Uiso 1 1 calc R
C33 C -0.4761(2) 0.34067(17) 0.99769(14) 0.0300(5) Uani 1 1 d .
H33 H -0.4350 0.3844 1.0453 0.036 Uiso 1 1 calc R
C34 C -0.5769(2) 0.36087(18) 0.94383(15) 0.0325(5) Uani 1 1 d .
H34 H -0.6172 0.4224 0.9486 0.039 Uiso 1 1 calc R
N1 N 0.66829(17) 0.48368(13) 0.54072(10) 0.0224(4) Uani 1 1 d .
N2 N 0.71300(19) 0.62527(13) 0.63583(11) 0.0283(4) Uani 1 1 d .
N3 N 0.43533(17) 0.21000(14) 0.68536(11) 0.0280(4) Uani 1 1 d .
N4 N 0.62227(16) 0.23737(13) 0.64454(10) 0.0227(4) Uani 1 1 d .
N5 N 0.56310(16) 0.17135(13) 0.42873(10) 0.0213(4) Uani 1 1 d .
N6 N 0.39797(17) 0.16051(14) 0.32886(11) 0.0269(4) Uani 1 1 d .
N7 N 0.96649(16) 0.28013(13) 0.53900(10) 0.0218(4) Uani 1 1 d .
N8 N 1.13361(18) 0.24170(16) 0.62075(11) 0.0310(4) Uani 1 1 d .
N9 N -0.11450(17) 0.27005(14) 0.85132(11) 0.0241(4) Uani 1 1 d .
N10 N 0.07204(17) 0.29517(14) 0.80980(11) 0.0271(4) Uani 1 1 d .
N11 N -0.03174(17) 0.34222(13) 1.06413(11) 0.0237(4) Uani 1 1 d .
N12 N 0.14061(18) 0.34288(14) 1.15676(11) 0.0289(4) Uani 1 1 d .
N13 N -0.16079(17) 0.03035(13) 0.96695(11) 0.0243(4) Uani 1 1 d .
N14 N -0.21828(18) -0.11554(13) 0.87900(11) 0.0272(4) Uani 1 1 d .
N15 N -0.61085(17) 0.27716(14) 0.88128(11) 0.0277(4) Uani 1 1 d .
N16 N -0.44706(16) 0.24209(13) 0.96741(11) 0.0233(4) Uani 1 1 d .
O1 O 0.24481(16) 0.08978(12) 0.78369(10) 0.0369(4) Uani 1 1 d .
O2 O 0.23931(19) -0.09092(13) 0.78403(12) 0.0484(5) Uani 1 1 d .
O3 O 0.1747(2) -0.02860(14) 0.65542(10) 0.0509(5) Uani 1 1 d .
O4 O 0.04615(18) -0.00673(13) 0.76638(13) 0.0496(5) Uani 1 1 d .
O5 O 0.3059(5) 0.4335(3) 0.7813(3) 0.0575(13) Uani 0.50 1 d P
O5' O 0.3267(5) 0.4155(3) 0.7308(3) 0.0529(12) Uani 0.50 1 d P
O6 O 0.1807(2) 0.53012(14) 0.69282(14) 0.0617(6) Uani 1 1 d .
O7 O 0.4166(6) 0.5243(4) 0.6995(5) 0.077(2) Uani 0.50 1 d P
O7' O 0.3915(5) 0.5792(4) 0.7045(3) 0.0532(13) Uani 0.50 1 d P
O8 O 0.3266(5) 0.6178(3) 0.8118(3) 0.0475(11) Uani 0.50 1 d P
O8' O 0.3008(5) 0.5648(4) 0.8311(3) 0.0620(14) Uani 0.50 1 d P
S1 S 0.17698(5) -0.00930(4) 0.74544(3) 0.02336(11) Uani 1 1 d .
S2 S 0.30528(5) 0.52490(4) 0.74440(3) 0.02511(12) Uani 1 1 d .
O1W O -0.09243(16) -0.18411(13) 0.70435(11) 0.0340(4) Uani 1 1 d D
H1C H -0.036(2) -0.2243(18) 0.6933(18) 0.051 Uiso 1 1 d D
H1D H -0.056(3) -0.1290(15) 0.7289(16) 0.051 Uiso 1 1 d D
O2W O -0.43851(19) -0.28824(19) 0.81915(14) 0.0571(6) Uani 1 1 d D
H2C H -0.481(3) -0.2365(19) 0.832(2) 0.086 Uiso 1 1 d D
H2D H -0.485(3) -0.337(2) 0.792(2) 0.086 Uiso 1 1 d D
O3W O 0.1251(2) 0.72613(14) 0.68680(12) 0.0449(5) Uani 1 1 d D
H3C H 0.170(3) 0.7731(19) 0.7236(16) 0.067 Uiso 1 1 d D
H3D H 0.159(3) 0.6725(17) 0.6971(19) 0.067 Uiso 1 1 d D
O4W O -0.11478(19) 0.05442(19) 0.63012(17) 0.0685(7) Uani 1 1 d D
H4C H -0.059(3) 0.064(3) 0.599(2) 0.103 Uiso 1 1 d D
H4D H -0.063(3) 0.035(3) 0.671(2) 0.103 Uiso 1 1 d D
O5W O 0.6043(2) 0.4519(2) 0.8216(2) 0.0842(8) Uani 1 1 d D
H5C H 0.521(2) 0.431(3) 0.804(3) 0.126 Uiso 1 1 d D
H5D H 0.583(4) 0.5159(18) 0.817(3) 0.126 Uiso 1 1 d D
O6W O 0.4869(2) -0.0694(3) 0.85388(16) 0.0894(8) Uani 1 1 d D
H6C H 0.411(3) -0.065(4) 0.826(2) 0.134 Uiso 1 1 d D
H6D H 0.486(4) -0.046(4) 0.9058(13) 0.134 Uiso 1 1 d 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1W Cd1 O2W 171.28(8) . .
O1W Cd1 N12 94.60(6) . 2_557
O2W Cd1 N12 89.15(7) . 2_557
O1W Cd1 N2 85.68(6) . 1_445
O2W Cd1 N2 101.77(8) . 1_445
N12 Cd1 N2 96.13(6) 2_557 1_445
O1W Cd1 N6 89.19(6) . 2_556
O2W Cd1 N6 87.25(7) . 2_556
N12 Cd1 N6 176.05(6) 2_557 2_556
N2 Cd1 N6 83.03(6) 1_445 2_556
O1W Cd1 N14 89.36(6) . .
O2W Cd1 N14 83.30(8) . .
N12 Cd1 N14 82.71(6) 2_557 .
N2 Cd1 N14 174.81(6) 1_445 .
N6 Cd1 N14 98.46(6) 2_556 .
O1 Cd2 O5' 165.02(14) . .
O1 Cd2 N8 105.10(6) . 1_455
O5' Cd2 N8 85.68(15) . 1_455
O1 Cd2 N3 88.79(6) . .
O5' Cd2 N3 80.63(12) . .
N8 Cd2 N3 90.38(7) 1_455 .
O1 Cd2 N15 78.86(6) . 1_655
O5' Cd2 N15 90.24(14) . 1_655
N8 Cd2 N15 175.90(6) 1_455 1_655
N3 Cd2 N15 88.62(7) . 1_655
O1 Cd2 N10 91.51(6) . .
O5' Cd2 N10 99.67(12) . .
N8 Cd2 N10 86.33(6) 1_455 .
N3 Cd2 N10 176.66(6) . .
N15 Cd2 N10 94.70(6) 1_655 .
O1 Cd2 O5 154.91(12) . .
O5' Cd2 O5 21.48(12) . .
N8 Cd2 O5 99.24(12) 1_455 .
N3 Cd2 O5 97.14(15) . .
N15 Cd2 O5 76.95(12) 1_655 .
N10 Cd2 O5 83.97(15) . .
N1 C1 C5 114.10(16) . .
N1 C1 H1A 108.7 . .
C5 C1 H1A 108.7 . .
N1 C1 H1B 108.7 . .
C5 C1 H1B 108.7 . .
H1A C1 H1B 107.6 . .
N2 C2 N1 111.88(18) . .
N2 C2 H2 124.1 . .
N1 C2 H2 124.1 . .
C4 C3 N2 110.15(18) . .
C4 C3 H3 124.9 . .
N2 C3 H3 124.9 . .
C3 C4 N1 106.31(19) . .
C3 C4 H4 126.8 . .
N1 C4 H4 126.8 . .
C1 C5 C6 112.39(16) . .
C1 C5 C14 107.10(15) . .
C6 C5 C14 107.67(15) . .
C1 C5 C10 110.37(15) . .
C6 C5 C10 111.24(16) . .
C14 C5 C10 107.83(16) . .
N4 C6 C5 115.80(16) . .
N4 C6 H6A 108.3 . .
C5 C6 H6A 108.3 . .
N4 C6 H6B 108.3 . .
C5 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
N3 C7 N4 111.88(19) . .
N3 C7 H7 124.1 . .
N4 C7 H7 124.1 . .
C9 C8 N4 106.1(2) . .
C9 C8 H8 127.0 . .
N4 C8 H8 127.0 . .
C8 C9 N3 109.79(19) . .
C8 C9 H9 125.1 . .
N3 C9 H9 125.1 . .
N5 C10 C5 115.62(17) . .
N5 C10 H10A 108.4 . .
C5 C10 H10A 108.4 . .
N5 C10 H10B 108.4 . .
C5 C10 H10B 108.4 . .
H10A C10 H10B 107.4 . .
N6 C11 N5 112.02(19) . .
N6 C11 H11 124.0 . .
N5 C11 H11 124.0 . .
C13 C12 N6 110.36(19) . .
C13 C12 H12 124.8 . .
N6 C12 H12 124.8 . .
C12 C13 N5 106.16(18) . .
C12 C13 H13 126.9 . .
N5 C13 H13 126.9 . .
N7 C14 C5 115.28(16) . .
N7 C14 H14A 108.5 . .
C5 C14 H14A 108.5 . .
N7 C14 H14B 108.5 . .
C5 C14 H14B 108.5 . .
H14A C14 H14B 107.5 . .
C16 C15 N7 105.82(19) . .
C16 C15 H15 127.1 . .
N7 C15 H15 127.1 . .
C15 C16 N8 109.9(2) . .
C15 C16 H16 125.1 . .
N8 C16 H16 125.1 . .
N8 C17 N7 111.8(2) . .
N8 C17 H17 124.1 . .
N7 C17 H17 124.1 . .
N10 C18 N9 111.53(19) . .
N10 C18 H18 124.2 . .
N9 C18 H18 124.2 . .
C20 C19 N10 109.73(19) . .
C20 C19 H19 125.1 . .
N10 C19 H19 125.1 . .
C19 C20 N9 106.3(2) . .
C19 C20 H20 126.9 . .
N9 C20 H20 126.9 . .
N9 C21 C22 115.49(16) . .
N9 C21 H21A 108.4 . .
C22 C21 H21A 108.4 . .
N9 C21 H21B 108.4 . .
C22 C21 H21B 108.4 . .
H21A C21 H21B 107.5 . .
C30 C22 C21 112.33(17) . .
C30 C22 C31 107.08(16) . .
C21 C22 C31 108.34(16) . .
C30 C22 C23 110.06(16) . .
C21 C22 C23 110.78(17) . .
C31 C22 C23 108.08(17) . .
N11 C23 C22 115.88(17) . .
N11 C23 H23A 108.3 . .
C22 C23 H23A 108.3 . .
N11 C23 H23B 108.3 . .
C22 C23 H23B 108.3 . .
H23A C23 H23B 107.4 . .
N12 C24 N11 111.7(2) . .
N12 C24 H24 124.1 . .
N11 C24 H24 124.1 . .
C26 C25 N11 106.43(18) . .
C26 C25 H25 126.8 . .
N11 C25 H25 126.8 . .
C25 C26 N12 110.3(2) . .
C25 C26 H26 124.8 . .
N12 C26 H26 124.8 . .
C28 C27 N14 110.18(19) . .
C28 C27 H27 124.9 . .
N14 C27 H27 124.9 . .
C27 C28 N13 106.48(18) . .
C27 C28 H28 126.8 . .
N13 C28 H28 126.8 . .
N14 C29 N13 111.82(19) . .
N14 C29 H29 124.1 . .
N13 C29 H29 124.1 . .
N13 C30 C22 114.40(17) . .
N13 C30 H30A 108.7 . .
C22 C30 H30A 108.7 . .
N13 C30 H30B 108.7 . .
C22 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
N16 C31 C22 115.10(17) . .
N16 C31 H31A 108.5 . .
C22 C31 H31A 108.5 . .
N16 C31 H31B 108.5 . .
C22 C31 H31B 108.5 . .
H31A C31 H31B 107.5 . .
N15 C32 N16 111.6(2) . .
N15 C32 H32 124.2 . .
N16 C32 H32 124.2 . .
C34 C33 N16 105.80(19) . .
C34 C33 H33 127.1 . .
N16 C33 H33 127.1 . .
C33 C34 N15 110.0(2) . .
C33 C34 H34 125.0 . .
N15 C34 H34 125.0 . .
C2 N1 C4 106.78(17) . .
C2 N1 C1 128.40(17) . .
C4 N1 C1 124.62(17) . .
C2 N2 C3 104.88(17) . .
C2 N2 Cd1 131.63(14) . 1_665
C3 N2 Cd1 123.49(13) . 1_665
C7 N3 C9 105.55(18) . .
C7 N3 Cd2 123.82(16) . .
C9 N3 Cd2 128.50(14) . .
C7 N4 C8 106.72(17) . .
C7 N4 C6 128.40(18) . .
C8 N4 C6 124.70(18) . .
C11 N5 C13 106.85(17) . .
C11 N5 C10 123.98(18) . .
C13 N5 C10 129.17(17) . .
C11 N6 C12 104.60(18) . .
C11 N6 Cd1 122.68(14) . 2_556
C12 N6 Cd1 122.46(15) . 2_556
C17 N7 C15 106.87(18) . .
C17 N7 C14 122.89(18) . .
C15 N7 C14 130.24(17) . .
C17 N8 C16 105.63(18) . .
C17 N8 Cd2 119.06(15) . 1_655
C16 N8 Cd2 133.68(16) . 1_655
C18 N9 C20 106.74(18) . .
C18 N9 C21 128.60(18) . .
C20 N9 C21 124.66(18) . .
C18 N10 C19 105.75(18) . .
C18 N10 Cd2 124.56(15) . .
C19 N10 Cd2 128.61(14) . .
C24 N11 C25 106.81(18) . .
C24 N11 C23 123.90(19) . .
C25 N11 C23 129.23(18) . .
C24 N12 C26 104.71(19) . .
C24 N12 Cd1 120.72(15) . 2_557
C26 N12 Cd1 125.00(15) . 2_557
C29 N13 C28 106.60(17) . .
C29 N13 C30 128.42(18) . .
C28 N13 C30 124.88(17) . .
C29 N14 C27 104.92(18) . .
C29 N14 Cd1 130.37(14) . .
C27 N14 Cd1 124.70(14) . .
C32 N15 C34 105.68(18) . .
C32 N15 Cd2 119.85(14) . 1_455
C34 N15 Cd2 133.18(15) . 1_455
C32 N16 C33 106.89(19) . .
C32 N16 C31 123.64(19) . .
C33 N16 C31 129.33(18) . .
S1 O1 Cd2 136.50(10) . .
O5' O5 S2 74.0(4) . .
O5' O5 O8' 123.6(6) . .
S2 O5 O8' 51.0(2) . .
O5' O5 Cd2 76.3(5) . .
S2 O5 Cd2 143.5(3) . .
O8' O5 Cd2 158.4(3) . .
O5 O5' S2 70.8(4) . .
O5 O5' Cd2 82.2(5) . .
S2 O5' Cd2 145.8(3) . .
O7' O7 S2 71.3(7) . .
O7 O7' S2 77.4(6) . .
O8' O8 S2 68.8(4) . .
O8 O8' S2 76.9(4) . .
O8 O8' O5 125.2(6) . .
S2 O8' O5 51.3(2) . .
O3 S1 O1 111.38(11) . .
O3 S1 O2 110.95(12) . .
O1 S1 O2 108.51(10) . .
O3 S1 O4 110.08(12) . .
O1 S1 O4 107.96(10) . .
O2 S1 O4 107.85(12) . .
O7' S2 O8' 115.7(3) . .
O7' S2 O5 136.2(3) . .
O8' S2 O5 77.7(3) . .
O7' S2 O5' 110.3(3) . .
O8' S2 O5' 112.0(3) . .
O5 S2 O5' 35.2(2) . .
O7' S2 O7 31.2(2) . .
O8' S2 O7 127.3(4) . .
O5 S2 O7 106.5(3) . .
O5' S2 O7 79.4(3) . .
O7' S2 O6 103.3(2) . .
O8' S2 O6 111.0(2) . .
O5 S2 O6 110.1(2) . .
O5' S2 O6 103.6(2) . .
O7 S2 O6 115.8(3) . .
O7' S2 O8 84.2(3) . .
O8' S2 O8 34.2(2) . .
O5 S2 O8 110.1(3) . .
O5' S2 O8 140.7(3) . .
O7 S2 O8 105.9(3) . .
O6 S2 O8 108.3(2) . .
Cd1 O1W H1C 117(2) . .
Cd1 O1W H1D 119(2) . .
H1C O1W H1D 107(3) . .
Cd1 O2W H2C 113(3) . .
Cd1 O2W H2D 114(3) . .
H2C O2W H2D 111(3) . .
H3C O3W H3D 102(3) . .
H4C O4W H4D 96(3) . .
H5C O5W H5D 88(3) . .
H6C O6W H6D 109(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.287(2) .
Cd1 O2W 2.316(2) .
Cd1 N12 2.330(2) 2_557
Cd1 N2 2.336(2) 1_445
Cd1 N6 2.347(2) 2_556
Cd1 N14 2.404(2) .
Cd2 O1 2.314(2) .
Cd2 N8 2.323(2) 1_455
Cd2 N3 2.333(2) .
Cd2 N15 2.340(2) 1_655
Cd2 N10 2.344(2) .
Cd2 O5 2.364(4) .
C1 N1 1.465(2) .
C1 C5 1.543(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.317(3) .
C2 N1 1.351(3) .
C2 H2 0.9300 .
C3 C4 1.347(3) .
C3 N2 1.386(3) .
C3 H3 0.9300 .
C4 N1 1.375(3) .
C4 H4 0.9300 .
C5 C6 1.549(3) .
C5 C14 1.558(3) .
C5 C10 1.563(3) .
C6 N4 1.463(2) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N3 1.316(3) .
C7 N4 1.348(3) .
C7 H7 0.9300 .
C8 C9 1.359(3) .
C8 N4 1.379(3) .
C8 H8 0.9300 .
C9 N3 1.375(3) .
C9 H9 0.9300 .
C10 N5 1.467(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N6 1.324(3) .
C11 N5 1.341(3) .
C11 H11 0.9300 .
C12 C13 1.346(3) .
C12 N6 1.380(3) .
C12 H12 0.9300 .
C13 N5 1.377(3) .
C13 H13 0.9300 .
C14 N7 1.458(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.358(3) .
C15 N7 1.380(3) .
C15 H15 0.9300 .
C16 N8 1.376(3) .
C16 H16 0.9300 .
C17 N8 1.311(3) .
C17 N7 1.348(3) .
C17 H17 0.9300 .
C18 N10 1.314(3) .
C18 N9 1.351(3) .
C18 H18 0.9300 .
C19 C20 1.351(3) .
C19 N10 1.378(3) .
C19 H19 0.9300 .
C20 N9 1.379(3) .
C20 H20 0.9300 .
C21 N9 1.459(3) .
C21 C22 1.551(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C30 1.546(3) .
C22 C31 1.557(3) .
C22 C23 1.565(3) .
C23 N11 1.465(3) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N12 1.323(3) .
C24 N11 1.347(3) .
C24 H24 0.9300 .
C25 C26 1.344(3) .
C25 N11 1.371(3) .
C25 H25 0.9300 .
C26 N12 1.379(3) .
C26 H26 0.9300 .
C27 C28 1.344(3) .
C27 N14 1.384(3) .
C27 H27 0.9300 .
C28 N13 1.374(3) .
C28 H28 0.9300 .
C29 N14 1.317(3) .
C29 N13 1.353(3) .
C29 H29 0.9300 .
C30 N13 1.467(3) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 N16 1.458(3) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 N15 1.309(3) .
C32 N16 1.350(3) .
C32 H32 0.9300 .
C33 C34 1.356(3) .
C33 N16 1.376(3) .
C33 H33 0.9300 .
C34 N15 1.373(3) .
C34 H34 0.9300 .
N2 Cd1 2.3359(17) 1_665
N6 Cd1 2.3471(18) 2_556
N8 Cd2 2.3229(18) 1_655
N12 Cd1 2.3295(19) 2_557
N15 Cd2 2.3403(18) 1_455
O1 S1 1.4672(15) .
O2 S1 1.4717(18) .
O3 S1 1.4382(17) .
O4 S1 1.4725(18) .
O5 O5' 0.874(5) .
O5 S2 1.432(4) .
O5 O8' 1.794(7) .
O5' S2 1.457(4) .
O6 S2 1.481(2) .
O7 O7' 0.779(6) .
O7 S2 1.467(5) .
O7' S2 1.424(5) .
O8 O8' 0.861(5) .
O8 S2 1.491(4) .
O8' S2 1.427(4) .
O1W H1C 0.832(17) .
O1W H1D 0.824(16) .
O2W H2C 0.848(18) .
O2W H2D 0.825(18) .
O3W H3C 0.866(17) .
O3W H3D 0.837(17) .
O4W H4C 0.837(18) .
O4W H4D 0.880(18) .
O5W H5C 0.910(19) .
O5W H5D 0.898(19) .
O6W H6C 0.879(19) .
O6W H6D 0.850(19) .
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
O1W H1D O4 0.824(16) 1.873(17) 2.686(2) 168(3) .
O1W H1C O3W 0.832(17) 1.87(2) 2.666(3) 160(3) 1_545
O2W H2D O8 0.825(18) 2.15(3) 2.718(5) 126(3) 1_445
O2W H2D O7 0.825(18) 2.281(19) 3.096(7) 169(4) 1_445
O2W H2C O6W 0.848(18) 2.22(2) 3.011(4) 154(3) 1_455
O3W H3C O2 0.866(17) 1.961(19) 2.792(3) 160(3) 1_565
O3W H3D O6 0.837(17) 1.895(19) 2.693(3) 159(3) .
O5W H5D O7 0.898(19) 2.44(4) 2.927(8) 114(3) .
O4W H4D O4 0.880(18) 1.981(18) 2.861(3) 177(4) .
O6W H6C O2 0.879(19) 1.86(2) 2.707(3) 161(5) .
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
N2 C3 C4 N1 -0.4(3) . .
N1 C1 C5 C6 67.6(2) . .
N1 C1 C5 C14 -50.5(2) . .
N1 C1 C5 C10 -167.58(16) . .
C1 C5 C6 N4 70.5(2) . .
C14 C5 C6 N4 -171.74(17) . .
C10 C5 C6 N4 -53.8(2) . .
N4 C8 C9 N3 -0.5(3) . .
C1 C5 C10 N5 -24.4(2) . .
C6 C5 C10 N5 101.1(2) . .
C14 C5 C10 N5 -141.04(17) . .
N6 C12 C13 N5 -0.8(2) . .
C1 C5 C14 N7 176.65(16) . .
C6 C5 C14 N7 55.6(2) . .
C10 C5 C14 N7 -64.6(2) . .
N7 C15 C16 N8 -0.4(2) . .
N10 C19 C20 N9 0.5(2) . .
N9 C21 C22 C30 -72.5(2) . .
N9 C21 C22 C31 169.43(18) . .
N9 C21 C22 C23 51.0(2) . .
C30 C22 C23 N11 23.1(2) . .
C21 C22 C23 N11 -101.7(2) . .
C31 C22 C23 N11 139.78(18) . .
N11 C25 C26 N12 0.4(2) . .
N14 C27 C28 N13 -0.1(3) . .
C21 C22 C30 N13 -68.3(2) . .
C31 C22 C30 N13 50.6(2) . .
C23 C22 C30 N13 167.82(17) . .
C30 C22 C31 N16 -171.87(17) . .
C21 C22 C31 N16 -50.5(2) . .
C23 C22 C31 N16 69.6(2) . .
N16 C33 C34 N15 0.1(3) . .
N2 C2 N1 C4 -0.9(3) . .
N2 C2 N1 C1 174.20(19) . .
C3 C4 N1 C2 0.7(3) . .
C3 C4 N1 C1 -174.6(2) . .
C5 C1 N1 C2 -78.0(3) . .
C5 C1 N1 C4 96.2(2) . .
N1 C2 N2 C3 0.6(3) . .
N1 C2 N2 Cd1 -179.29(15) . 1_665
C4 C3 N2 C2 -0.1(3) . .
C4 C3 N2 Cd1 179.78(16) . 1_665
N4 C7 N3 C9 0.1(2) . .
N4 C7 N3 Cd2 164.74(14) . .
C8 C9 N3 C7 0.2(3) . .
C8 C9 N3 Cd2 -163.39(15) . .
O1 Cd2 N3 C7 -167.95(18) . .
O5' Cd2 N3 C7 1.4(2) . .
N8 Cd2 N3 C7 86.96(18) 1_455 .
N15 Cd2 N3 C7 -89.06(18) 1_655 .
N10 Cd2 N3 C7 96.9(10) . .
O5 Cd2 N3 C7 -12.4(2) . .
O1 Cd2 N3 C9 -7.02(19) . .
O5' Cd2 N3 C9 162.3(2) . .
N8 Cd2 N3 C9 -112.11(19) 1_455 .
N15 Cd2 N3 C9 71.86(19) 1_655 .
N10 Cd2 N3 C9 -102.2(10) . .
O5 Cd2 N3 C9 148.5(2) . .
N3 C7 N4 C8 -0.5(2) . .
N3 C7 N4 C6 -175.84(18) . .
C9 C8 N4 C7 0.6(2) . .
C9 C8 N4 C6 176.18(18) . .
C5 C6 N4 C7 -82.2(3) . .
C5 C6 N4 C8 103.2(2) . .
N6 C11 N5 C13 -0.4(2) . .
N6 C11 N5 C10 178.64(18) . .
C12 C13 N5 C11 0.7(2) . .
C12 C13 N5 C10 -178.3(2) . .
C5 C10 N5 C11 95.4(2) . .
C5 C10 N5 C13 -85.8(3) . .
N5 C11 N6 C12 -0.1(2) . .
N5 C11 N6 Cd1 145.62(15) . 2_556
C13 C12 N6 C11 0.5(3) . .
C13 C12 N6 Cd1 -145.25(16) . 2_556
N8 C17 N7 C15 -1.7(2) . .
N8 C17 N7 C14 178.14(17) . .
C16 C15 N7 C17 1.2(2) . .
C16 C15 N7 C14 -178.60(18) . .
C5 C14 N7 C17 -104.5(2) . .
C5 C14 N7 C15 75.3(3) . .
N7 C17 N8 C16 1.4(2) . .
N7 C17 N8 Cd2 -165.99(13) . 1_655
C15 C16 N8 C17 -0.6(2) . .
C15 C16 N8 Cd2 164.11(15) . 1_655
N10 C18 N9 C20 0.8(2) . .
N10 C18 N9 C21 -179.87(18) . .
C19 C20 N9 C18 -0.7(2) . .
C19 C20 N9 C21 179.87(18) . .
C22 C21 N9 C18 80.8(3) . .
C22 C21 N9 C20 -100.0(2) . .
N9 C18 N10 C19 -0.5(2) . .
N9 C18 N10 Cd2 -169.40(13) . .
C20 C19 N10 C18 0.0(2) . .
C20 C19 N10 Cd2 168.33(14) . .
O1 Cd2 N10 C18 -9.87(17) . .
O5' Cd2 N10 C18 -179.9(2) . .
N8 Cd2 N10 C18 95.16(17) 1_455 .
N3 Cd2 N10 C18 85.2(10) . .
N15 Cd2 N10 C18 -88.81(17) 1_655 .
O5 Cd2 N10 C18 -165.1(2) . .
O1 Cd2 N10 C19 -176.20(18) . .
O5' Cd2 N10 C19 13.8(2) . .
N8 Cd2 N10 C19 -71.17(19) 1_455 .
N3 Cd2 N10 C19 -81.1(10) . .
N15 Cd2 N10 C19 104.86(18) 1_655 .
O5 Cd2 N10 C19 28.5(2) . .
N12 C24 N11 C25 -0.1(3) . .
N12 C24 N11 C23 177.32(19) . .
C26 C25 N11 C24 -0.2(2) . .
C26 C25 N11 C23 -177.4(2) . .
C22 C23 N11 C24 -93.6(2) . .
C22 C23 N11 C25 83.2(3) . .
N11 C24 N12 C26 0.4(3) . .
N11 C24 N12 Cd1 -147.39(15) . 2_557
C25 C26 N12 C24 -0.5(3) . .
C25 C26 N12 Cd1 145.47(16) . 2_557
N14 C29 N13 C28 0.7(3) . .
N14 C29 N13 C30 -175.60(19) . .
C27 C28 N13 C29 -0.3(3) . .
C27 C28 N13 C30 176.2(2) . .
C22 C30 N13 C29 77.3(3) . .
C22 C30 N13 C28 -98.4(2) . .
N13 C29 N14 C27 -0.8(3) . .
N13 C29 N14 Cd1 177.65(14) . .
C28 C27 N14 C29 0.6(3) . .
C28 C27 N14 Cd1 -177.99(15) . .
O1W Cd1 N14 C29 27.8(2) . .
O2W Cd1 N14 C29 -147.5(2) . .
N12 Cd1 N14 C29 122.5(2) 2_557 .
N2 Cd1 N14 C29 45.1(7) 1_445 .
N6 Cd1 N14 C29 -61.3(2) 2_556 .
O1W Cd1 N14 C27 -154.00(18) . .
O2W Cd1 N14 C27 30.72(19) . .
N12 Cd1 N14 C27 -59.28(18) 2_557 .
N2 Cd1 N14 C27 -136.7(6) 1_445 .
N6 Cd1 N14 C27 116.91(18) 2_556 .
N16 C32 N15 C34 -0.8(2) . .
N16 C32 N15 Cd2 167.89(13) . 1_455
C33 C34 N15 C32 0.4(3) . .
C33 C34 N15 Cd2 -166.08(15) . 1_455
N15 C32 N16 C33 0.9(2) . .
N15 C32 N16 C31 -175.18(18) . .
C34 C33 N16 C32 -0.6(2) . .
C34 C33 N16 C31 175.17(19) . .
C22 C31 N16 C32 101.2(2) . .
C22 C31 N16 C33 -73.9(3) . .
O5' Cd2 O1 S1 -138.3(5) . .
N8 Cd2 O1 S1 -3.38(17) 1_455 .
N3 Cd2 O1 S1 -93.45(16) . .
N15 Cd2 O1 S1 177.72(17) 1_655 .
N10 Cd2 O1 S1 83.22(16) . .
O5 Cd2 O1 S1 162.2(3) . .
O1 Cd2 O5 O5' 142.5(4) . .
N8 Cd2 O5 O5' -51.6(6) 1_455 .
N3 Cd2 O5 O5' 40.0(6) . .
N15 Cd2 O5 O5' 126.9(6) 1_655 .
N10 Cd2 O5 O5' -136.8(6) . .
O1 Cd2 O5 S2 178.7(3) . .
O5' Cd2 O5 S2 36.2(4) . .
N8 Cd2 O5 S2 -15.4(6) 1_455 .
N3 Cd2 O5 S2 76.2(6) . .
N15 Cd2 O5 S2 163.1(6) 1_655 .
N10 Cd2 O5 S2 -100.7(6) . .
O1 Cd2 O5 O8' -58.6(10) . .
O5' Cd2 O5 O8' 158.9(13) . .
N8 Cd2 O5 O8' 107.3(8) 1_455 .
N3 Cd2 O5 O8' -161.1(8) . .
N15 Cd2 O5 O8' -74.2(8) 1_655 .
N10 Cd2 O5 O8' 22.1(8) . .
O8' O5 O5' S2 -12.2(6) . .
Cd2 O5 O5' S2 158.59(19) . .
S2 O5 O5' Cd2 -158.59(19) . .
O8' O5 O5' Cd2 -170.8(6) . .
O1 Cd2 O5' O5 -94.1(6) . .
N8 Cd2 O5' O5 129.2(6) 1_455 .
N3 Cd2 O5' O5 -139.7(6) . .
N15 Cd2 O5' O5 -51.2(6) 1_655 .
N10 Cd2 O5' O5 43.6(6) . .
O1 Cd2 O5' S2 -131.9(4) . .
N8 Cd2 O5' S2 91.4(6) 1_455 .
N3 Cd2 O5' S2 -177.5(6) . .
N15 Cd2 O5' S2 -89.0(6) 1_655 .
N10 Cd2 O5' S2 5.9(6) . .
O5 Cd2 O5' S2 -37.8(4) . .
S2 O8 O8' O5 18.2(5) . .
O5' O5 O8' O8 -7.8(12) . .
S2 O5 O8' O8 -23.0(7) . .
Cd2 O5 O8' O8 -162.9(7) . .
O5' O5 O8' S2 15.2(7) . .
Cd2 O5 O8' S2 -140.0(9) . .
Cd2 O1 S1 O3 40.51(19) . .
Cd2 O1 S1 O2 162.93(14) . .
Cd2 O1 S1 O4 -80.44(17) . .
O7 O7' S2 O8' 120.3(8) . .
O7 O7' S2 O5 21.1(10) . .
O7 O7' S2 O5' -8.1(9) . .
O7 O7' S2 O6 -118.2(8) . .
O7 O7' S2 O8 134.3(9) . .
O8 O8' S2 O7' 25.2(7) . .
O5 O8' S2 O7' -135.7(3) . .
O8 O8' S2 O5 160.9(6) . .
O8 O8' S2 O5' 152.8(5) . .
O5 O8' S2 O5' -8.1(4) . .
O8 O8' S2 O7 59.4(7) . .
O5 O8' S2 O7 -101.5(4) . .
O8 O8' S2 O6 -92.0(5) . .
O5 O8' S2 O6 107.1(3) . .
O5 O8' S2 O8 -160.9(6) . .
O5' O5 S2 O7' -52.5(7) . .
O8' O5 S2 O7' 114.4(4) . .
Cd2 O5 S2 O7' -89.1(6) . .
O5' O5 S2 O8' -166.9(6) . .
Cd2 O5 S2 O8' 156.5(6) . .
O8' O5 S2 O5' 166.9(6) . .
Cd2 O5 S2 O5' -36.6(4) . .
O5' O5 S2 O7 -41.2(7) . .
O8' O5 S2 O7 125.6(4) . .
Cd2 O5 S2 O7 -77.9(6) . .
O5' O5 S2 O6 85.1(6) . .
O8' O5 S2 O6 -108.1(2) . .
Cd2 O5 S2 O6 48.4(6) . .
O5' O5 S2 O8 -155.6(5) . .
O8' O5 S2 O8 11.3(4) . .
Cd2 O5 S2 O8 167.8(5) . .
O5 O5' S2 O7' 144.2(6) . .
Cd2 O5' S2 O7' -175.8(5) . .
O5 O5' S2 O8' 13.8(7) . .
Cd2 O5' S2 O8' 53.8(7) . .
Cd2 O5' S2 O5 40.0(4) . .
O5 O5' S2 O7 140.0(7) . .
Cd2 O5' S2 O7 180.0(7) . .
O5 O5' S2 O6 -105.8(6) . .
Cd2 O5' S2 O6 -65.8(6) . .
O5 O5' S2 O8 37.8(8) . .
Cd2 O5' S2 O8 77.8(7) . .
O7' O7 S2 O8' -78.0(9) . .
O7' O7 S2 O5 -164.9(8) . .
O7' O7 S2 O5' 172.3(9) . .
O7' O7 S2 O6 72.3(8) . .
O7' O7 S2 O8 -47.8(9) . .
O8' O8 S2 O7' -157.3(6) . .
O8' O8 S2 O5 -19.9(6) . .
O8' O8 S2 O5' -42.0(8) . .
O8' O8 S2 O7 -134.6(6) . .
O8' O8 S2 O6 100.5(5) . .
