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#$Date: 2022-05-02 11:36:14 +0300 (Mon, 02 May 2022) $
#$Revision: 274787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/50/8105097.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_8105097
loop_
_publ_author_name
'Tan, Yee Seng'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of
 catena-poly[(μ2-pyrazine-N,N′)-bis(O,O′-di-isopropyldithiophosphato-S,S′)cadmium(II)
 acetonitrile di-solvate], [C16H32CdN2O4P2S4⋅2(C2H3N)]n
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              323
_journal_page_last               325
_journal_paper_doi               10.1515/ncrs-2019-0649
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C16 H32 Cd N2 O4 P2 S4, 2(C2 H3 N) '
_chemical_formula_sum            'C20 H38 Cd N4 O4 P2 S4'
_chemical_formula_weight         701.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                85.713(2)
_cell_angle_beta                 89.877(2)
_cell_angle_gamma                86.048(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6352(2)
_cell_length_b                   11.3986(2)
_cell_length_c                   14.8017(3)
_cell_measurement_reflns_used    27198
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0670
_cell_measurement_theta_min      3.8990
_cell_volume                     1617.23(6)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2014/7 [3]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXT 2014/5 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35021
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.066
_diffrn_reflns_theta_max         67.066
_diffrn_reflns_theta_min         2.994
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.012
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.113
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0317P)²+4.8743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5699
_reflns_number_total             5774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0649_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105097
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.270
_shelx_estimated_absorpt_t_max   0.429
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.24881(2) 0.01263(2) 0.30020(2) 0.01594(8) Uani 1 1 d . . . . .
S1 S 0.20107(8) 0.24528(7) 0.28202(6) 0.02164(18) Uani 1 1 d . . . . .
S2 S 0.44987(8) 0.08041(7) 0.18577(5) 0.02047(17) Uani 1 1 d . . . . .
S3 S 0.30923(8) -0.21808(7) 0.29062(6) 0.02071(17) Uani 1 1 d . . . . .
S4 S 0.04659(8) -0.04897(7) 0.19308(6) 0.02090(17) Uani 1 1 d . . . . .
P1 P 0.13777(8) -0.21045(7) 0.21454(5) 0.01741(17) Uani 1 1 d . . . . .
P2 P 0.36493(8) 0.24181(7) 0.19914(6) 0.01782(17) Uani 1 1 d . . . . .
O1 O 0.4831(2) 0.3179(2) 0.23202(17) 0.0221(5) Uani 1 1 d . . . . .
O2 O 0.3252(2) 0.3087(2) 0.10350(16) 0.0237(5) Uani 1 1 d . . . . .
O3 O 0.0227(2) -0.2885(2) 0.25895(16) 0.0209(5) Uani 1 1 d . . . . .
O4 O 0.1688(2) -0.2733(2) 0.12354(16) 0.0232(5) Uani 1 1 d . . . . .
N1 N 0.0902(3) 0.0030(2) 0.42669(18) 0.0184(6) Uani 1 1 d . . . . .
N2 N 0.4108(3) 0.0061(2) 0.42553(18) 0.0180(6) Uani 1 1 d . . . . .
N3 N 0.6923(5) 0.7159(4) 0.4335(3) 0.0584(11) Uani 1 1 d . . . . .
N4 N 0.8120(5) 0.2285(5) 0.3963(3) 0.0743(17) Uani 1 1 d . . . . .
C1 C 0.4530(4) 0.4409(3) 0.2569(3) 0.0233(7) Uani 1 1 d . . . . .
H1 H 0.3547 0.4674 0.2402 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5500(4) 0.5153(3) 0.2020(3) 0.0322(9) Uani 1 1 d . . . . .
H2A H 0.6464 0.4865 0.2155 0.048 Uiso 1 1 calc R U . . .
H2B H 0.5354 0.5974 0.2172 0.048 Uiso 1 1 calc R U . . .
H2C H 0.5313 0.5105 0.1373 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4715(5) 0.4427(4) 0.3571(3) 0.0420(10) Uani 1 1 d . . . . .
H3A H 0.4036 0.3940 0.3884 0.063 Uiso 1 1 calc R U . . .
H3B H 0.4571 0.5239 0.3744 0.063 Uiso 1 1 calc R U . . .
H3C H 0.5658 0.4113 0.3741 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2183(4) 0.2609(3) 0.0481(2) 0.0277(8) Uani 1 1 d . . . . .
H4 H 0.1800 0.1916 0.0825 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2872(5) 0.2217(4) -0.0371(3) 0.0447(11) Uani 1 1 d . . . . .
H5A H 0.3220 0.2900 -0.0719 0.067 Uiso 1 1 calc R U . . .
H5B H 0.2194 0.1856 -0.0737 0.067 Uiso 1 1 calc R U . . .
H5C H 0.3649 0.1639 -0.0211 0.067 Uiso 1 1 calc R U . . .
C6 C 0.1039(5) 0.3572(4) 0.0312(3) 0.0450(11) Uani 1 1 d . . . . .
H6A H 0.0647 0.3791 0.0892 0.068 Uiso 1 1 calc R U . . .
H6B H 0.0307 0.3289 -0.0058 0.068 Uiso 1 1 calc R U . . .
H6C H 0.1419 0.4262 -0.0008 0.068 Uiso 1 1 calc R U . . .
C7 C 0.0543(4) -0.4154(3) 0.2875(3) 0.0272(8) Uani 1 1 d . . . . .
H7 H 0.1431 -0.4443 0.2590 0.033 Uiso 1 1 calc R U . . .
C8 C -0.0643(5) -0.4782(4) 0.2530(3) 0.0418(11) Uani 1 1 d . . . . .
H8A H -0.1504 -0.4523 0.2832 0.063 Uiso 1 1 calc R U . . .
H8B H -0.0458 -0.5634 0.2657 0.063 Uiso 1 1 calc R U . . .
H8C H -0.0741 -0.4598 0.1875 0.063 Uiso 1 1 calc R U . . .
C9 C 0.0687(5) -0.4289(4) 0.3893(3) 0.0451(11) Uani 1 1 d . . . . .
H9A H 0.1419 -0.3802 0.4081 0.068 Uiso 1 1 calc R U . . .
H9B H 0.0934 -0.5117 0.4088 0.068 Uiso 1 1 calc R U . . .
H9C H -0.0197 -0.4034 0.4170 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2906(4) -0.2496(4) 0.0664(3) 0.0353(10) Uani 1 1 d . . . . .
H10 H 0.3737 -0.2450 0.1060 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2644(6) -0.1347(4) 0.0106(3) 0.0527(13) Uani 1 1 d . . . . .
H11A H 0.1777 -0.1359 -0.0237 0.079 Uiso 1 1 calc R U . . .
H11B H 0.3418 -0.1234 -0.0315 0.079 Uiso 1 1 calc R U . . .
H11C H 0.2567 -0.0699 0.0506 0.079 Uiso 1 1 calc R U . . .
C12 C 0.3134(4) -0.3540(4) 0.0101(3) 0.0359(9) Uani 1 1 d . . . . .
H12A H 0.3236 -0.4266 0.0501 0.054 Uiso 1 1 calc R U . . .
H12B H 0.3979 -0.3461 -0.0261 0.054 Uiso 1 1 calc R U . . .
H12C H 0.2335 -0.3574 -0.0302 0.054 Uiso 1 1 calc R U . . .
C13 C 0.0030(3) -0.0832(3) 0.4409(2) 0.0204(7) Uani 1 1 d . . . . .
H13 H 0.0028 -0.1437 0.4001 0.025 Uiso 1 1 calc R U . . .
C14 C 0.0868(3) 0.0856(3) 0.4857(2) 0.0208(7) Uani 1 1 d . . . . .
H14 H 0.1475 0.1478 0.4774 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4142(3) -0.0842(3) 0.4887(2) 0.0205(7) Uani 1 1 d . . . . .
H15 H 0.3540 -0.1458 0.4826 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4973(3) 0.0906(3) 0.4372(2) 0.0207(7) Uani 1 1 d . . . . .
H16 H 0.4981 0.1563 0.3939 0.025 Uiso 1 1 calc R U . . .
C17 C 0.6917(4) 0.7703(4) 0.3664(3) 0.0351(9) Uani 1 1 d . . . . .
C18 C 0.6907(4) 0.8379(4) 0.2804(3) 0.0455(11) Uani 1 1 d . . . . .
H18A H 0.7792 0.8218 0.2494 0.068 Uiso 1 1 calc R U . . .
H18B H 0.6782 0.9221 0.2900 0.068 Uiso 1 1 calc R U . . .
H18C H 0.6140 0.8158 0.2432 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8125(4) 0.2179(4) 0.3205(4) 0.0476(13) Uani 1 1 d . . . . .
C20 C 0.8130(4) 0.2061(4) 0.2239(3) 0.0412(10) Uani 1 1 d . . . . .
H20A H 0.7463 0.2656 0.1943 0.062 Uiso 1 1 calc R U . . .
H20B H 0.7867 0.1272 0.2120 0.062 Uiso 1 1 calc R U . . .
H20C H 0.9064 0.2177 0.2000 0.062 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1 Cd N2 79.49(9) . .
N1 Cd S1 89.97(7) . .
N2 Cd S1 96.81(7) . .
N1 Cd S3 98.54(7) . .
N2 Cd S3 88.27(7) . .
S1 Cd S3 170.78(3) . .
N1 Cd S4 89.22(7) . .
N2 Cd S4 160.15(7) . .
S1 Cd S4 99.48(3) . .
S3 Cd S4 77.23(2) . .
N1 Cd S2 162.22(7) . .
N2 Cd S2 89.86(7) . .
S1 Cd S2 77.09(2) . .
S3 Cd S2 95.30(3) . .
S4 Cd S2 104.75(3) . .
P2 S1 Cd 85.10(4) . .
P2 S2 Cd 84.46(4) . .
P1 S3 Cd 84.52(4) . .
P1 S4 Cd 84.38(4) . .
O3 P1 O4 101.12(13) . .
O3 P1 S4 105.65(10) . .
O4 P1 S4 113.03(10) . .
O3 P1 S3 112.15(10) . .
O4 P1 S3 110.30(10) . .
S4 P1 S3 113.81(5) . .
O1 P2 O2 101.35(13) . .
O1 P2 S2 107.37(10) . .
O2 P2 S2 111.61(10) . .
O1 P2 S1 111.90(10) . .
O2 P2 S1 110.58(10) . .
S2 P2 S1 113.35(5) . .
C1 O1 P2 121.8(2) . .
C4 O2 P2 118.3(2) . .
C7 O3 P1 121.2(2) . .
C10 O4 P1 122.5(2) . .
C14 N1 C13 117.3(3) . .
C14 N1 Cd 119.9(2) . .
C13 N1 Cd 122.8(2) . .
C15 N2 C16 116.7(3) . .
C15 N2 Cd 119.8(2) . .
C16 N2 Cd 123.5(2) . .
O1 C1 C3 108.2(3) . .
O1 C1 C2 106.5(3) . .
C3 C1 C2 114.0(3) . .
O1 C1 H1 109.3 . .
C3 C1 H1 109.3 . .
C2 C1 H1 109.3 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O2 C4 C6 107.0(3) . .
O2 C4 C5 107.8(3) . .
C6 C4 C5 113.8(4) . .
O2 C4 H4 109.4 . .
C6 C4 H4 109.4 . .
C5 C4 H4 109.4 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 O3 105.6(3) . .
C8 C7 C9 113.3(4) . .
O3 C7 C9 108.7(3) . .
C8 C7 H7 109.7 . .
O3 C7 H7 109.7 . .
C9 C7 H7 109.7 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O4 C10 C12 105.8(3) . .
O4 C10 C11 110.0(3) . .
C12 C10 C11 113.3(4) . .
O4 C10 H10 109.2 . .
C12 C10 H10 109.2 . .
C11 C10 H10 109.2 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C13 C14 121.1(3) . 2_556
N1 C13 H13 119.4 . .
C14 C13 H13 119.4 2_556 .
N1 C14 C13 121.6(3) . 2_556
N1 C14 H14 119.2 . .
C13 C14 H14 119.2 2_556 .
N2 C15 C16 122.0(3) . 2_656
N2 C15 H15 119.0 . .
C16 C15 H15 119.0 2_656 .
N2 C16 C15 121.3(3) . 2_656
N2 C16 H16 119.3 . .
C15 C16 H16 119.3 2_656 .
N3 C17 C18 179.1(5) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N4 C19 C20 179.2(6) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd N1 2.416(3) .
Cd N2 2.420(3) .
Cd S1 2.6537(8) .
Cd S3 2.6681(8) .
Cd S4 2.6780(8) .
Cd S2 2.6861(8) .
S1 P2 1.9974(12) .
S2 P2 1.9849(12) .
S3 P1 1.9946(11) .
S4 P1 1.9879(12) .
P1 O3 1.581(2) .
P1 O4 1.590(2) .
P2 O1 1.577(2) .
P2 O2 1.591(2) .
O1 C1 1.485(4) .
O2 C4 1.477(4) .
O3 C7 1.487(4) .
O4 C10 1.474(4) .
N1 C14 1.331(4) .
N1 C13 1.340(4) .
N2 C15 1.336(4) .
N2 C16 1.338(4) .
N3 C17 1.130(6) .
N4 C19 1.137(7) .
C1 C3 1.496(6) .
C1 C2 1.502(5) .
C1 H1 1.0000 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C6 1.508(6) .
C4 C5 1.506(6) .
C4 H4 1.0000 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.499(5) .
C7 C9 1.508(6) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C12 1.507(5) .
C10 C11 1.501(7) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.387(5) 2_556
C13 H13 0.9500 .
C14 C13 1.387(5) 2_556
C14 H14 0.9500 .
C15 C16 1.385(5) 2_656
C15 H15 0.9500 .
C16 C15 1.385(5) 2_656
C16 H16 0.9500 .
C17 C18 1.438(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.446(7) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
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
O2 P2 O1 C1 68.4(3) . . . .
S2 P2 O1 C1 -174.4(2) . . . .
S1 P2 O1 C1 -49.4(3) . . . .
O1 P2 O2 C4 178.0(2) . . . .
S2 P2 O2 C4 63.9(3) . . . .
S1 P2 O2 C4 -63.2(3) . . . .
O4 P1 O3 C7 64.0(3) . . . .
S4 P1 O3 C7 -178.0(2) . . . .
S3 P1 O3 C7 -53.5(3) . . . .
O3 P1 O4 C10 -166.6(3) . . . .
S4 P1 O4 C10 80.9(3) . . . .
S3 P1 O4 C10 -47.8(3) . . . .
P2 O1 C1 C3 110.5(3) . . . .
P2 O1 C1 C2 -126.5(3) . . . .
P2 O2 C4 C6 121.8(3) . . . .
P2 O2 C4 C5 -115.4(3) . . . .
P1 O3 C7 C8 -134.1(3) . . . .
P1 O3 C7 C9 104.0(3) . . . .
P1 O4 C10 C12 159.1(3) . . . .
P1 O4 C10 C11 -78.2(4) . . . .
C14 N1 C13 C14 0.1(5) . . . 2_556
Cd N1 C13 C14 -179.9(2) . . . 2_556
C13 N1 C14 C13 -0.1(5) . . . 2_556
Cd N1 C14 C13 179.9(2) . . . 2_556
C16 N2 C15 C16 -0.1(5) . . . 2_656
Cd N2 C15 C16 -178.5(3) . . . 2_656
C15 N2 C16 C15 0.1(5) . . . 2_656
Cd N2 C16 C15 178.4(2) . . . 2_656
