#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566630.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_1566630
loop_
_publ_author_name
'Tan, Yee Seng'
'Yeo, Chien Ing'
'Kwong, Huey Chong'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Unusual {⋯HNC ₂ O⋯HC <sub> n </sub> O},
 n = 1 or 2, synthons predominate in the molecular packing of
 one-dimensional coordination polymers, {Cd[S ₂ P(OR)
 ₂ ] ₂ ( ³ LH ₂ )} 
 n  , for R = Me and Et, but are precluded when R = i-Pr;
 ³ LH ₂ = N , N
 ′-bis(3-pyridylmethyl)oxalamide
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2992
_journal_page_last               3004
_journal_paper_doi               10.1039/D2CE00208F
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C26 H42 Cd N4 O6 P2 S4'
_chemical_formula_sum            'C26 H42 Cd N4 O6 P2 S4'
_chemical_formula_weight         809.21
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-01-29 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                106.0800(10)
_cell_angle_beta                 99.1720(10)
_cell_angle_gamma                91.8270(10)
_cell_formula_units_Z            2
_cell_length_a                   9.91540(10)
_cell_length_b                   12.36550(10)
_cell_length_c                   15.4749(2)
_cell_measurement_reflns_used    29047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2110
_cell_measurement_theta_min      3.7330
_cell_volume                     1794.03(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38837
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.070
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_min         3.018
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.252
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.31a (Rigaku Oxford Diffraction, 2017)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6411
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0178
_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)+(0.0245P)²+1.0223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6229
_reflns_number_total             6411
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00208f2.cif
_cod_data_source_block           3
_cod_database_code               1566630
_shelx_shelxl_version_number     2017/1
_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   0.213
_shelx_estimated_absorpt_t_max   0.558
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
Cd1 Cd 1.000000 0.500000 0.500000 0.01433(5) Uani 1 2 d S . P . .
Cd2 Cd 0.000000 1.000000 0.000000 0.01374(5) Uani 1 2 d S . P . .
S1 S 0.94570(4) 0.71022(3) 0.49585(3) 0.01825(8) Uani 1 1 d . . . . .
S2 S 0.76279(4) 0.46758(3) 0.37706(2) 0.01498(8) Uani 1 1 d . . . . .
S3 S 0.05046(4) 1.10091(3) 0.18013(3) 0.01513(8) Uani 1 1 d . . . . .
S4 S -0.11396(4) 0.84783(3) 0.06657(3) 0.01605(8) Uani 1 1 d . . . . .
P1 P 0.76301(4) 0.63390(3) 0.43059(3) 0.01360(8) Uani 1 1 d . . . . .
P2 P -0.04647(4) 0.95941(3) 0.18689(3) 0.01318(8) Uani 1 1 d . . . . .
O1 O 0.69719(11) 0.69161(9) 0.35554(7) 0.0185(2) Uani 1 1 d . . . . .
O2 O 0.65355(11) 0.65525(9) 0.49693(7) 0.0166(2) Uani 1 1 d . . . . .
O3 O 0.88215(11) 0.44985(10) 0.05668(8) 0.0219(3) Uani 1 1 d . . . . .
O4 O -0.17343(11) 0.98494(9) 0.23745(7) 0.0183(2) Uani 1 1 d . . . . .
O5 O 0.04706(11) 0.90642(9) 0.25553(7) 0.0182(2) Uani 1 1 d . . . . .
O6 O 0.62393(11) 0.57376(10) -0.03621(8) 0.0206(2) Uani 1 1 d . . . . .
N1 N 1.13852(13) 0.49646(11) 0.38444(9) 0.0156(3) Uani 1 1 d . . . . .
N2 N 1.11026(13) 0.43145(11) 0.06605(9) 0.0133(3) Uani 1 1 d D . . . .
H1N H 1.1821(14) 0.4462(15) 0.0451(12) 0.020 Uiso 1 1 d D U . . .
N3 N 0.22718(13) 0.92767(11) 0.01389(9) 0.0156(3) Uani 1 1 d . . . . .
N4 N 0.39325(13) 0.58107(11) -0.05675(9) 0.0150(3) Uani 1 1 d D . . . .
H2N H 0.3162(13) 0.5563(15) -0.0466(13) 0.022 Uiso 1 1 d D U . . .
C1 C 0.71286(19) 0.65326(15) 0.25963(11) 0.0246(4) Uani 1 1 d . . . . .
H1 H 0.682901 0.570928 0.234776 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8588(2) 0.67171(17) 0.24873(14) 0.0336(4) Uani 1 1 d . . . . .
H2A H 0.916302 0.624655 0.278425 0.050 Uiso 1 1 calc R U . . .
H2B H 0.890973 0.751380 0.277041 0.050 Uiso 1 1 calc R U . . .
H2C H 0.864481 0.651154 0.183607 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6156(2) 0.71890(17) 0.21173(13) 0.0345(5) Uani 1 1 d . . . . .
H3A H 0.521996 0.703014 0.220402 0.052 Uiso 1 1 calc R U . . .
H3B H 0.619518 0.696255 0.146337 0.052 Uiso 1 1 calc R U . . .
H3C H 0.642307 0.799892 0.237472 0.052 Uiso 1 1 calc R U . . .
C4 C 0.64449(17) 0.76544(14) 0.56244(12) 0.0215(4) Uani 1 1 d . . . . .
H4 H 0.735646 0.809781 0.579002 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6067(2) 0.74036(17) 0.64595(12) 0.0302(4) Uani 1 1 d . . . . .
H5A H 0.678780 0.700108 0.671768 0.045 Uiso 1 1 calc R U . . .
H5B H 0.519769 0.693365 0.628846 0.045 Uiso 1 1 calc R U . . .
H5C H 0.596897 0.811317 0.691479 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5385(2) 0.82881(15) 0.51854(13) 0.0291(4) Uani 1 1 d . . . . .
H6A H 0.567359 0.841647 0.464248 0.044 Uiso 1 1 calc R U . . .
H6B H 0.529800 0.901565 0.562209 0.044 Uiso 1 1 calc R U . . .
H6C H 0.449901 0.784158 0.500780 0.044 Uiso 1 1 calc R U . . .
C7 C 1.09632(15) 0.43763(13) 0.29658(11) 0.0143(3) Uani 1 1 d . . . . .
H7 H 1.010396 0.394458 0.280434 0.017 Uiso 1 1 calc R U . . .
C8 C 1.17164(15) 0.43666(13) 0.22824(11) 0.0137(3) Uani 1 1 d . . . . .
C9 C 1.29679(16) 0.50145(14) 0.25236(11) 0.0183(3) Uani 1 1 d . . . . .
H9 H 1.350765 0.503650 0.207282 0.022 Uiso 1 1 calc R U . . .
C10 C 1.34151(17) 0.56241(15) 0.34248(12) 0.0220(4) Uani 1 1 d . . . . .
H10 H 1.426640 0.606826 0.360377 0.026 Uiso 1 1 calc R U . . .
C11 C 1.25979(17) 0.55749(14) 0.40616(11) 0.0194(3) Uani 1 1 d . . . . .
H11 H 1.290996 0.599239 0.468118 0.023 Uiso 1 1 calc R U . . .
C12 C 1.12102(16) 0.36572(13) 0.13120(10) 0.0142(3) Uani 1 1 d . . . . .
H12A H 1.184559 0.306329 0.114328 0.017 Uiso 1 1 calc R U . . .
H12B H 1.029928 0.327867 0.127542 0.017 Uiso 1 1 calc R U . . .
C13 C 0.99304(15) 0.46670(12) 0.03455(10) 0.0129(3) Uani 1 1 d . . . . .
C14 C -0.15442(18) 1.06755(14) 0.32912(12) 0.0230(4) Uani 1 1 d . . . . .
H14 H -0.058036 1.102509 0.345854 0.028 Uiso 1 1 calc R U . . .
C15 C -0.1801(3) 1.00586(19) 0.39661(14) 0.0461(6) Uani 1 1 d . . . . .
H15A H -0.114995 0.947882 0.396519 0.069 Uiso 1 1 calc R U . . .
H15B H -0.273868 0.970053 0.379603 0.069 Uiso 1 1 calc R U . . .
H15C H -0.168324 1.059360 0.457788 0.069 Uiso 1 1 calc R U . . .
C16 C -0.2508(2) 1.15686(17) 0.32200(15) 0.0395(5) Uani 1 1 d . . . . .
H16A H -0.228987 1.192406 0.276095 0.059 Uiso 1 1 calc R U . . .
H16B H -0.241136 1.214075 0.381327 0.059 Uiso 1 1 calc R U . . .
H16C H -0.345176 1.122503 0.303937 0.059 Uiso 1 1 calc R U . . .
C17 C 0.18808(18) 0.88028(16) 0.24935(14) 0.0283(4) Uani 1 1 d . . . . .
H17 H 0.235402 0.940117 0.230153 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2529(2) 0.8847(2) 0.34624(16) 0.0462(6) Uani 1 1 d . . . . .
H18A H 0.240434 0.957911 0.387931 0.069 Uiso 1 1 calc R U . . .
H18B H 0.350983 0.874756 0.348996 0.069 Uiso 1 1 calc R U . . .
H18C H 0.209001 0.824183 0.364289 0.069 Uiso 1 1 calc R U . . .
C19 C 0.1938(2) 0.76807(19) 0.18250(15) 0.0414(5) Uani 1 1 d . . . . .
H19A H 0.143465 0.767471 0.122478 0.062 Uiso 1 1 calc R U . . .
H19B H 0.152238 0.708843 0.203121 0.062 Uiso 1 1 calc R U . . .
H19C H 0.289590 0.754210 0.178017 0.062 Uiso 1 1 calc R U . . .
C20 C 0.24947(16) 0.82943(13) -0.04321(11) 0.0153(3) Uani 1 1 d . . . . .
H20 H 0.175068 0.789372 -0.088658 0.018 Uiso 1 1 calc R U . . .
C21 C 0.37521(16) 0.78246(13) -0.03997(11) 0.0150(3) Uani 1 1 d . . . . .
C22 C 0.48374(16) 0.84209(14) 0.02629(11) 0.0184(3) Uani 1 1 d . . . . .
H22 H 0.571287 0.812980 0.030897 0.022 Uiso 1 1 calc R U . . .
C23 C 0.46291(17) 0.94433(14) 0.08550(12) 0.0202(3) Uani 1 1 d . . . . .
H23 H 0.535890 0.986568 0.131036 0.024 Uiso 1 1 calc R U . . .
C24 C 0.33340(16) 0.98410(14) 0.07716(11) 0.0186(3) Uani 1 1 d . . . . .
H24 H 0.319444 1.054239 0.117994 0.022 Uiso 1 1 calc R U . . .
C25 C 0.38916(16) 0.66843(13) -0.10432(11) 0.0166(3) Uani 1 1 d . . . . .
H25A H 0.310666 0.649504 -0.155666 0.020 Uiso 1 1 calc R U . . .
H25B H 0.474241 0.671081 -0.129818 0.020 Uiso 1 1 calc R U . . .
C26 C 0.50935(15) 0.54374(12) -0.02600(10) 0.0131(3) 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 0.0181 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
_geom_angle_publ_flag
N1 Cd1 N1 180.0 . 2_766 ?
N1 Cd1 S1 87.40(3) . . ?
N1 Cd1 S1 92.60(3) 2_766 . ?
N1 Cd1 S1 92.60(3) . 2_766 ?
N1 Cd1 S1 87.40(3) 2_766 2_766 ?
S1 Cd1 S1 180.0 . 2_766 ?
N1 Cd1 S2 92.37(3) . . ?
N1 Cd1 S2 87.63(3) 2_766 . ?
S1 Cd1 S2 76.478(11) . . ?
S1 Cd1 S2 103.522(11) 2_766 . ?
N1 Cd1 S2 87.63(3) . 2_766 ?
N1 Cd1 S2 92.37(3) 2_766 2_766 ?
S1 Cd1 S2 103.522(11) . 2_766 ?
S1 Cd1 S2 76.478(11) 2_766 2_766 ?
S2 Cd1 S2 180.0 . 2_766 ?
N3 Cd2 N3 180.0 . 2_575 ?
N3 Cd2 S3 91.16(3) . 2_575 ?
N3 Cd2 S3 88.84(3) 2_575 2_575 ?
N3 Cd2 S3 88.84(3) . . ?
N3 Cd2 S3 91.16(3) 2_575 . ?
S3 Cd2 S3 180.0 2_575 . ?
N3 Cd2 S4 85.61(3) . 2_575 ?
N3 Cd2 S4 94.39(3) 2_575 2_575 ?
S3 Cd2 S4 77.529(11) 2_575 2_575 ?
S3 Cd2 S4 102.471(11) . 2_575 ?
N3 Cd2 S4 94.39(3) . . ?
N3 Cd2 S4 85.61(3) 2_575 . ?
S3 Cd2 S4 102.471(11) 2_575 . ?
S3 Cd2 S4 77.529(11) . . ?
S4 Cd2 S4 180.0 2_575 . ?
P1 S1 Cd1 82.769(17) . . ?
P1 S2 Cd1 81.895(16) . . ?
P2 S3 Cd2 83.874(17) . . ?
P2 S4 Cd2 84.151(17) . . ?
O2 P1 O1 100.89(6) . . ?
O2 P1 S2 107.64(4) . . ?
O1 P1 S2 110.90(5) . . ?
O2 P1 S1 110.84(5) . . ?
O1 P1 S1 111.44(5) . . ?
S2 P1 S1 114.25(2) . . ?
O4 P2 O5 99.90(6) . . ?
O4 P2 S4 107.18(5) . . ?
O5 P2 S4 112.56(5) . . ?
O4 P2 S3 112.04(5) . . ?
O5 P2 S3 109.78(5) . . ?
S4 P2 S3 114.43(2) . . ?
C1 O1 P1 123.53(10) . . ?
C4 O2 P1 123.04(10) . . ?
C14 O4 P2 119.43(10) . . ?
C17 O5 P2 124.16(10) . . ?
C11 N1 C7 117.64(13) . . ?
C11 N1 Cd1 120.26(10) . . ?
C7 N1 Cd1 122.06(10) . . ?
C13 N2 C12 122.68(13) . . ?
C13 N2 H1N 117.9(13) . . ?
C12 N2 H1N 119.3(13) . . ?
C20 N3 C24 117.54(13) . . ?
C20 N3 Cd2 120.25(10) . . ?
C24 N3 Cd2 122.21(10) . . ?
C26 N4 C25 122.32(13) . . ?
C26 N4 H2N 120.1(13) . . ?
C25 N4 H2N 117.5(13) . . ?
O1 C1 C2 111.53(15) . . ?
O1 C1 C3 104.99(14) . . ?
C2 C1 C3 112.94(16) . . ?
O1 C1 H1 109.1 . . ?
C2 C1 H1 109.1 . . ?
C3 C1 H1 109.1 . . ?
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 C5 106.09(14) . . ?
O2 C4 C6 108.76(14) . . ?
C5 C4 C6 112.92(14) . . ?
O2 C4 H4 109.7 . . ?
C5 C4 H4 109.7 . . ?
C6 C4 H4 109.7 . . ?
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 . . ?
N1 C7 C8 123.40(14) . . ?
N1 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C9 117.90(14) . . ?
C7 C8 C12 120.97(14) . . ?
C9 C8 C12 121.12(14) . . ?
C10 C9 C8 119.34(15) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 118.67(15) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N1 C11 C10 123.04(15) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N2 C12 C8 112.83(12) . . ?
N2 C12 H12A 109.0 . . ?
C8 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C8 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O3 C13 N2 125.13(14) . . ?
O3 C13 C13 121.68(16) . 2_765 ?
N2 C13 C13 113.19(15) . 2_765 ?
O4 C14 C16 106.58(15) . . ?
O4 C14 C15 108.31(14) . . ?
C16 C14 C15 114.05(17) . . ?
O4 C14 H14 109.3 . . ?
C16 C14 H14 109.3 . . ?
C15 C14 H14 109.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C19 111.35(15) . . ?
O5 C17 C18 104.46(16) . . ?
C19 C17 C18 112.76(17) . . ?
O5 C17 H17 109.4 . . ?
C19 C17 H17 109.4 . . ?
C18 C17 H17 109.4 . . ?
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 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 123.87(15) . . ?
N3 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C22 C21 C20 117.66(15) . . ?
C22 C21 C25 122.10(14) . . ?
C20 C21 C25 120.19(14) . . ?
C21 C22 C23 119.29(14) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 118.84(15) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
N3 C24 C23 122.80(15) . . ?
N3 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
N4 C25 C21 110.73(13) . . ?
N4 C25 H25A 109.5 . . ?
C21 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
O6 C26 N4 125.21(14) . . ?
O6 C26 C26 121.09(16) . 2_665 ?
N4 C26 C26 113.71(16) . 2_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.4145(13) . ?
Cd1 N1 2.4145(13) 2_766 ?
Cd1 S1 2.6874(4) . ?
Cd1 S1 2.6874(4) 2_766 ?
Cd1 S2 2.7209(4) . ?
Cd1 S2 2.7209(4) 2_766 ?
Cd2 N3 2.4497(12) . ?
Cd2 N3 2.4497(12) 2_575 ?
Cd2 S3 2.6769(4) 2_575 ?
Cd2 S3 2.6769(4) . ?
Cd2 S4 2.6811(4) 2_575 ?
Cd2 S4 2.6811(4) . ?
S1 P1 1.9929(5) . ?
S2 P1 1.9928(5) . ?
S3 P2 2.0056(5) . ?
S4 P2 1.9847(5) . ?
P1 O2 1.5890(11) . ?
P1 O1 1.5910(11) . ?
P2 O4 1.5808(11) . ?
P2 O5 1.5899(11) . ?
O1 C1 1.463(2) . ?
O2 C4 1.4711(19) . ?
O3 C13 1.2306(19) . ?
O4 C14 1.4802(19) . ?
O5 C17 1.457(2) . ?
O6 C26 1.2315(19) . ?
N1 C11 1.342(2) . ?
N1 C7 1.343(2) . ?
N2 C13 1.322(2) . ?
N2 C12 1.4538(19) . ?
N2 H1N 0.862(9) . ?
N3 C20 1.338(2) . ?
N3 C24 1.342(2) . ?
N4 C26 1.321(2) . ?
N4 C25 1.4643(19) . ?
N4 H2N 0.867(9) . ?
C1 C2 1.501(3) . ?
C1 C3 1.514(3) . ?
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 C5 1.509(3) . ?
C4 C6 1.516(2) . ?
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 1.386(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(2) . ?
C8 C12 1.509(2) . ?
C9 C10 1.382(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C13 1.539(3) 2_765 ?
C14 C16 1.498(3) . ?
C14 C15 1.501(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.492(3) . ?
C17 C18 1.520(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(2) . ?
C21 C25 1.509(2) . ?
C22 C23 1.384(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C26 1.539(3) 2_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 C1 -149.03(12) . . . . ?
S2 P1 O1 C1 -35.21(13) . . . . ?
S1 P1 O1 C1 93.28(12) . . . . ?
O1 P1 O2 C4 -76.44(12) . . . . ?
S2 P1 O2 C4 167.30(11) . . . . ?
S1 P1 O2 C4 41.69(12) . . . . ?
O5 P2 O4 C14 63.53(12) . . . . ?
S4 P2 O4 C14 -178.98(10) . . . . ?
S3 P2 O4 C14 -52.66(12) . . . . ?
O4 P2 O5 C17 -171.48(13) . . . . ?
S4 P2 O5 C17 75.12(13) . . . . ?
S3 P2 O5 C17 -53.60(13) . . . . ?
P1 O1 C1 C2 -66.41(17) . . . . ?
P1 O1 C1 C3 170.94(12) . . . . ?
P1 O2 C4 C5 -143.92(12) . . . . ?
P1 O2 C4 C6 94.33(15) . . . . ?
C11 N1 C7 C8 0.3(2) . . . . ?
Cd1 N1 C7 C8 178.00(11) . . . . ?
N1 C7 C8 C9 -0.8(2) . . . . ?
N1 C7 C8 C12 177.91(14) . . . . ?
C7 C8 C9 C10 0.8(2) . . . . ?
C12 C8 C9 C10 -177.95(15) . . . . ?
C8 C9 C10 C11 -0.3(2) . . . . ?
C7 N1 C11 C10 0.2(2) . . . . ?
Cd1 N1 C11 C10 -177.48(13) . . . . ?
C9 C10 C11 N1 -0.3(3) . . . . ?
C13 N2 C12 C8 -98.73(17) . . . . ?
C7 C8 C12 N2 124.05(15) . . . . ?
C9 C8 C12 N2 -57.26(19) . . . . ?
C12 N2 C13 O3 0.9(2) . . . . ?
C12 N2 C13 C13 -179.24(15) . . . 2_765 ?
P2 O4 C14 C16 122.22(14) . . . . ?
P2 O4 C14 C15 -114.66(16) . . . . ?
P2 O5 C17 C19 -83.22(18) . . . . ?
P2 O5 C17 C18 154.79(13) . . . . ?
C24 N3 C20 C21 0.7(2) . . . . ?
Cd2 N3 C20 C21 -179.99(11) . . . . ?
N3 C20 C21 C22 -0.5(2) . . . . ?
N3 C20 C21 C25 177.06(14) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
C25 C21 C22 C23 -177.56(14) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C20 N3 C24 C23 -0.4(2) . . . . ?
Cd2 N3 C24 C23 -179.68(12) . . . . ?
C22 C23 C24 N3 -0.1(2) . . . . ?
C26 N4 C25 C21 -98.89(16) . . . . ?
C22 C21 C25 N4 74.00(18) . . . . ?
C20 C21 C25 N4 -103.44(16) . . . . ?
C25 N4 C26 O6 -2.8(2) . . . . ?
C25 N4 C26 C26 177.13(15) . . . 2_665 ?
