# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2145322'
loop_
_audit_author_name
_audit_author_address
'Edward R.T. Tiekink'
;Sunway University
Malaysia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H26 Cd N4 O6 P2 S4'
_chemical_formula_sum            'C18 H26 Cd N4 O6 P2 S4'
_chemical_formula_weight         697.01

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'
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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.23870(10)
_cell_length_b                   9.6411(2)
_cell_length_c                   10.4545(2)
_cell_angle_alpha                81.4480(10)
_cell_angle_beta                 75.3990(10)
_cell_angle_gamma                70.165(2)
_cell_volume                     662.56(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11511
_cell_measurement_theta_min      4.3690
_cell_measurement_theta_max      75.6460

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    11.062
_shelx_estimated_absorpt_T_min   0.261
_shelx_estimated_absorpt_T_max   0.602
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.31a (Rigaku Oxford Diffraction, 2017)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14558
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.381
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_full        67.072
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2373
_reflns_number_gt                2360
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+0.4008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2373
_refine_ls_number_parameters     165
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0164
_refine_ls_wR_factor_ref         0.0432
_refine_ls_wR_factor_gt          0.0431
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.500000 0.500000 0.500000 0.01245(6) Uani 1 2 d S . P . .
S1 S 0.32849(6) 0.67108(5) 0.30529(4) 0.01499(10) Uani 1 1 d . . . . .
S2 S 0.82169(6) 0.51249(5) 0.30494(4) 0.01426(10) Uani 1 1 d . . . . .
P1 P 0.60850(6) 0.59548(5) 0.20156(4) 0.01150(10) Uani 1 1 d . . . . .
O1 O 0.67149(18) 0.72290(14) 0.10093(12) 0.0151(3) Uani 1 1 d . . . . .
O2 O 0.60931(18) 0.48032(14) 0.10725(12) 0.0147(3) Uani 1 1 d . . . . .
O3 O -0.05326(19) 0.91632(14) 0.88096(12) 0.0184(3) Uani 1 1 d . . . . .
N1 N 0.5202(2) 0.70808(16) 0.58633(14) 0.0134(3) Uani 1 1 d . . . . .
N2 N 0.1193(2) 1.08072(16) 0.85185(15) 0.0141(3) Uani 1 1 d D . . . .
H1N H 0.160(3) 1.134(2) 0.892(2) 0.021 Uiso 1 1 d D U . . .
C1 C 0.5522(3) 0.7954(2) 0.00256(19) 0.0214(4) Uani 1 1 d . . . . .
H1A H 0.614817 0.863363 -0.056963 0.032 Uiso 1 1 calc R U . . .
H1B H 0.415988 0.850813 0.047219 0.032 Uiso 1 1 calc R U . . .
H1C H 0.545463 0.720779 -0.048837 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7944(3) 0.4158(2) 0.01237(19) 0.0198(4) Uani 1 1 d . . . . .
H2A H 0.771766 0.350890 -0.041726 0.030 Uiso 1 1 calc R U . . .
H2B H 0.899990 0.358317 0.059927 0.030 Uiso 1 1 calc R U . . .
H2C H 0.836324 0.494761 -0.045028 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3594(3) 0.82668(19) 0.61886(17) 0.0136(4) Uani 1 1 d . . . . .
H3 H 0.233111 0.825959 0.608339 0.016 Uiso 1 1 calc R U . . .
C4 C 0.3671(3) 0.95066(19) 0.66716(16) 0.0132(3) Uani 1 1 d . . . . .
C5 C 0.5538(3) 0.9504(2) 0.68134(17) 0.0162(4) Uani 1 1 d . . . . .
H5 H 0.566438 1.033959 0.712005 0.019 Uiso 1 1 calc R U . . .
C6 C 0.7202(3) 0.8274(2) 0.65039(18) 0.0184(4) Uani 1 1 d . . . . .
H6 H 0.847911 0.824403 0.661243 0.022 Uiso 1 1 calc R U . . .
C7 C 0.6976(3) 0.7082(2) 0.60319(17) 0.0161(4) Uani 1 1 d . . . . .
H7 H 0.812055 0.623727 0.582051 0.019 Uiso 1 1 calc R U . . .
C8 C 0.1788(3) 1.0787(2) 0.70791(17) 0.0155(4) Uani 1 1 d . . . . .
H8A H 0.203526 1.172717 0.669476 0.019 Uiso 1 1 calc R U . . .
H8B H 0.068431 1.069904 0.673043 0.019 Uiso 1 1 calc R U . . .
C9 C 0.0153(3) 0.99545(19) 0.92501(17) 0.0139(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cd N1 2.3799(14) . ?
Cd N1 2.3800(14) 2_666 ?
Cd S1 2.7003(4) . ?
Cd S1 2.7003(4) 2_666 ?
Cd S2 2.7053(4) . ?
Cd S2 2.7053(4) 2_666 ?
S1 P1 1.9850(6) . ?
S2 P1 1.9838(6) . ?
P1 O2 1.5884(12) . ?
P1 O1 1.6056(12) . ?
O1 C1 1.455(2) . ?
O2 C2 1.454(2) . ?
O3 C9 1.232(2) . ?
N1 C3 1.338(2) . ?
N1 C7 1.340(2) . ?
N2 C9 1.330(2) . ?
N2 C8 1.458(2) . ?
N2 H1N 0.867(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 C8 1.512(3) . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C9 1.539(3) 2_577 ?

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 Cd N1 180.0 . 2_666 ?
N1 Cd S1 91.93(4) . . ?
N1 Cd S1 88.07(4) 2_666 . ?
N1 Cd S1 88.07(4) . 2_666 ?
N1 Cd S1 91.93(4) 2_666 2_666 ?
S1 Cd S1 180.0 . 2_666 ?
N1 Cd S2 88.27(4) . . ?
N1 Cd S2 91.73(4) 2_666 . ?
S1 Cd S2 77.205(12) . . ?
S1 Cd S2 102.795(12) 2_666 . ?
N1 Cd S2 91.73(4) . 2_666 ?
N1 Cd S2 88.27(4) 2_666 2_666 ?
S1 Cd S2 102.796(12) . 2_666 ?
S1 Cd S2 77.204(12) 2_666 2_666 ?
S2 Cd S2 180.0 . 2_666 ?
P1 S1 Cd 81.244(18) . . ?
P1 S2 Cd 81.133(18) . . ?
O2 P1 O1 103.94(7) . . ?
O2 P1 S2 112.28(5) . . ?
O1 P1 S2 105.65(5) . . ?
O2 P1 S1 106.70(5) . . ?
O1 P1 S1 111.26(5) . . ?
S2 P1 S1 116.38(3) . . ?
C1 O1 P1 118.33(11) . . ?
C2 O2 P1 118.18(11) . . ?
C3 N1 C7 118.19(15) . . ?
C3 N1 Cd 122.21(11) . . ?
C7 N1 Cd 119.60(12) . . ?
C9 N2 C8 121.87(15) . . ?
C9 N2 H1N 118.8(15) . . ?
C8 N2 H1N 119.2(15) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 123.53(16) . . ?
N1 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 117.54(17) . . ?
C3 C4 C8 121.18(16) . . ?
C5 C4 C8 121.24(16) . . ?
C6 C5 C4 119.42(17) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 118.89(17) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
N1 C7 C6 122.41(17) . . ?
N1 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
N2 C8 C4 110.62(14) . . ?
N2 C8 H8A 109.5 . . ?
C4 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O3 C9 N2 125.13(16) . . ?
O3 C9 C9 121.50(19) . 2_577 ?
N2 C9 C9 113.36(18) . 2_577 ?

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 55.97(14) . . . . ?
S2 P1 O1 C1 174.34(12) . . . . ?
S1 P1 O1 C1 -58.50(14) . . . . ?
O1 P1 O2 C2 57.77(13) . . . . ?
S2 P1 O2 C2 -55.94(13) . . . . ?
S1 P1 O2 C2 175.45(11) . . . . ?
C7 N1 C3 C4 1.0(3) . . . . ?
Cd N1 C3 C4 -178.81(12) . . . . ?
N1 C3 C4 C5 0.4(3) . . . . ?
N1 C3 C4 C8 -177.31(15) . . . . ?
C3 C4 C5 C6 -1.5(2) . . . . ?
C8 C4 C5 C6 176.12(16) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
C3 N1 C7 C6 -1.3(3) . . . . ?
Cd N1 C7 C6 178.59(13) . . . . ?
C5 C6 C7 N1 0.1(3) . . . . ?
C9 N2 C8 C4 -81.8(2) . . . . ?
C3 C4 C8 N2 106.14(18) . . . . ?
C5 C4 C8 N2 -71.4(2) . . . . ?
C8 N2 C9 O3 -5.6(3) . . . . ?
C8 N2 C9 C9 174.87(17) . . . 2_577 ?

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.052



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2145324'
loop_
_audit_author_name
_audit_author_address
'Edward R.T. Tiekink'
;Sunway University
Malaysia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.91540(10)
_cell_length_b                   12.36550(10)
_cell_length_c                   15.4749(2)
_cell_angle_alpha                106.0800(10)
_cell_angle_beta                 99.1720(10)
_cell_angle_gamma                91.8270(10)
_cell_volume                     1794.03(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29047
_cell_measurement_theta_min      3.7330
_cell_measurement_theta_max      76.2110

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    8.252
_shelx_estimated_absorpt_T_min   0.213
_shelx_estimated_absorpt_T_max   0.558
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.31a (Rigaku Oxford Diffraction, 2017)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38837
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_full        67.070
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6411
_reflns_number_gt                6229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+1.0223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6411
_refine_ls_number_parameters     405
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0463
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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 ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.051



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2145323'
loop_
_audit_author_name
_audit_author_address
'Edward R.T. Tiekink'
;Sunway University
Malaysia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H34 Cd N4 O6 P2 S4'
_chemical_formula_sum            'C22 H34 Cd N4 O6 P2 S4'
_chemical_formula_weight         753.11

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'
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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0611(3)
_cell_length_b                   9.2065(3)
_cell_length_c                   10.5703(4)
_cell_angle_alpha                82.436(3)
_cell_angle_beta                 77.672(3)
_cell_angle_gamma                64.113(3)
_cell_volume                     774.27(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12867
_cell_measurement_theta_min      4.2770
_cell_measurement_theta_max      75.7150

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    9.513
_shelx_estimated_absorpt_T_min   0.241
_shelx_estimated_absorpt_T_max   0.726
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.31a (Rigaku Oxford Diffraction, 2017)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16964
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.285
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_full        67.068
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2767
_reflns_number_gt                2752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+0.4290P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2767
_refine_ls_number_parameters     183
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0397
_refine_ls_wR_factor_gt          0.0396
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.500000 0.000000 0.500000 0.01187(5) Uani 1 2 d S . P . .
S1 S 0.76886(4) 0.03641(5) 0.52552(4) 0.01196(8) Uani 1 1 d . . . . .
S2 S 0.51926(5) -0.07329(5) 0.76202(4) 0.01383(9) Uani 1 1 d . . . . .
P1 P 0.67058(5) 0.03536(5) 0.71304(4) 0.01079(9) Uani 1 1 d . . . . .
O1 O 0.58224(13) 0.22018(13) 0.74930(10) 0.0145(2) Uani 1 1 d . . . . .
O2 O 0.81442(13) -0.04757(13) 0.79906(11) 0.0148(2) Uani 1 1 d . . . . .
O3 O 0.05132(15) 0.32139(14) 0.92388(11) 0.0189(3) Uani 1 1 d . . . . .
N1 N 0.33514(16) 0.27348(16) 0.53821(12) 0.0120(3) Uani 1 1 d . . . . .
N2 N -0.07155(17) 0.58298(17) 0.85107(13) 0.0152(3) Uani 1 1 d D . . . .
H1N H -0.107(2) 0.6835(13) 0.8685(19) 0.023 Uiso 1 1 d D U . . .
C1 C 0.4812(2) 0.2700(2) 0.87665(16) 0.0206(4) Uani 1 1 d . . . . .
H1A H 0.551057 0.224322 0.944883 0.025 Uiso 1 1 calc R U . . .
H1B H 0.391783 0.231953 0.895389 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4078(2) 0.4513(2) 0.87269(19) 0.0261(4) Uani 1 1 d . . . . .
H2A H 0.340599 0.490153 0.957320 0.039 Uiso 1 1 calc R U . . .
H2B H 0.337095 0.494792 0.806079 0.039 Uiso 1 1 calc R U . . .
H2C H 0.497613 0.487217 0.852068 0.039 Uiso 1 1 calc R U . . .
C3 C 0.9271(2) 0.0300(2) 0.79494(17) 0.0185(4) Uani 1 1 d . . . . .
H3A H 0.874623 0.120098 0.854785 0.022 Uiso 1 1 calc R U . . .
H3B H 0.950479 0.074152 0.706207 0.022 Uiso 1 1 calc R U . . .
C4 C 1.0864(2) -0.0945(2) 0.83455(18) 0.0232(4) Uani 1 1 d . . . . .
H4A H 1.157855 -0.042236 0.841833 0.035 Uiso 1 1 calc R U . . .
H4B H 1.144172 -0.176640 0.769181 0.035 Uiso 1 1 calc R U . . .
H4C H 1.060983 -0.145877 0.918443 0.035 Uiso 1 1 calc R U . . .
C5 C 0.18808(19) 0.32588(19) 0.61944(15) 0.0126(3) Uani 1 1 d . . . . .
H5 H 0.154115 0.248225 0.668676 0.015 Uiso 1 1 calc R U . . .
C6 C 0.08363(19) 0.48868(19) 0.63450(15) 0.0128(3) Uani 1 1 d . . . . .
C7 C 0.1354(2) 0.6014(2) 0.56293(16) 0.0152(3) Uani 1 1 d . . . . .
H7 H 0.067128 0.713821 0.570877 0.018 Uiso 1 1 calc R U . . .
C8 C 0.2879(2) 0.5479(2) 0.47993(16) 0.0156(3) Uani 1 1 d . . . . .
H8 H 0.325929 0.622773 0.430604 0.019 Uiso 1 1 calc R U . . .
C9 C 0.3832(2) 0.3836(2) 0.47035(15) 0.0143(3) Uani 1 1 d . . . . .
H9 H 0.487445 0.347064 0.413157 0.017 Uiso 1 1 calc R U . . .
C10 C -0.08210(19) 0.5414(2) 0.72594(16) 0.0154(3) Uani 1 1 d . . . . .
H10A H -0.166533 0.636282 0.686406 0.018 Uiso 1 1 calc R U . . .
H10B H -0.118859 0.452949 0.739048 0.018 Uiso 1 1 calc R U . . .
C11 C -0.00292(19) 0.4672(2) 0.93796(15) 0.0144(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cd N1 2.3366(13) . ?
Cd N1 2.3366(13) 2_656 ?
Cd S1 2.6716(4) . ?
Cd S1 2.6716(4) 2_656 ?
Cd S2 2.7872(4) . ?
Cd S2 2.7872(4) 2_656 ?
S1 P1 1.9926(5) . ?
S2 P1 1.9766(5) . ?
P1 O1 1.5919(11) . ?
P1 O2 1.6008(11) . ?
O1 C1 1.4595(19) . ?
O2 C3 1.4708(19) . ?
O3 C11 1.230(2) . ?
N1 C9 1.339(2) . ?
N1 C5 1.343(2) . ?
N2 C11 1.332(2) . ?
N2 C10 1.458(2) . ?
N2 H1N 0.868(9) . ?
C1 C2 1.501(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.503(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(2) . ?
C6 C10 1.514(2) . ?
C7 C8 1.386(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C11 1.534(3) 2_567 ?

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 Cd N1 180.0 . 2_656 ?
N1 Cd S1 89.96(3) . . ?
N1 Cd S1 90.04(3) 2_656 . ?
N1 Cd S1 90.04(3) . 2_656 ?
N1 Cd S1 89.96(3) 2_656 2_656 ?
S1 Cd S1 180.0 . 2_656 ?
N1 Cd S2 91.72(3) . . ?
N1 Cd S2 88.28(3) 2_656 . ?
S1 Cd S2 75.988(11) . . ?
S1 Cd S2 104.013(11) 2_656 . ?
N1 Cd S2 88.28(3) . 2_656 ?
N1 Cd S2 91.72(3) 2_656 2_656 ?
S1 Cd S2 104.012(11) . 2_656 ?
S1 Cd S2 75.987(11) 2_656 2_656 ?
S2 Cd S2 180.0 . 2_656 ?
P1 S1 Cd 82.318(17) . . ?
P1 S2 Cd 79.592(16) . . ?
O1 P1 O2 104.60(6) . . ?
O1 P1 S2 112.62(5) . . ?
O2 P1 S2 107.63(5) . . ?
O1 P1 S1 105.17(5) . . ?
O2 P1 S1 110.53(5) . . ?
S2 P1 S1 115.75(2) . . ?
C1 O1 P1 121.35(10) . . ?
C3 O2 P1 117.52(10) . . ?
C9 N1 C5 118.30(13) . . ?
C9 N1 Cd 118.89(10) . . ?
C5 N1 Cd 122.66(10) . . ?
C11 N2 C10 120.35(14) . . ?
C11 N2 H1N 119.4(14) . . ?
C10 N2 H1N 120.2(14) . . ?
O1 C1 C2 106.67(14) . . ?
O1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
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 . . ?
O2 C3 C4 108.46(13) . . ?
O2 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
O2 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 122.80(15) . . ?
N1 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C7 118.11(15) . . ?
C5 C6 C10 120.71(14) . . ?
C7 C6 C10 121.17(14) . . ?
C8 C7 C6 119.27(15) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 118.70(15) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
N1 C9 C8 122.80(15) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N2 C10 C6 111.77(13) . . ?
N2 C10 H10A 109.3 . . ?
C6 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C6 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
O3 C11 N2 125.11(15) . . ?
O3 C11 C11 121.61(18) . 2_567 ?
N2 C11 C11 113.28(17) . 2_567 ?

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 -69.70(12) . . . . ?
S2 P1 O1 C1 46.90(13) . . . . ?
S1 P1 O1 C1 173.81(11) . . . . ?
O1 P1 O2 C3 -50.45(12) . . . . ?
S2 P1 O2 C3 -170.44(10) . . . . ?
S1 P1 O2 C3 62.27(11) . . . . ?
P1 O1 C1 C2 -175.68(11) . . . . ?
P1 O2 C3 C4 -157.42(11) . . . . ?
C9 N1 C5 C6 0.8(2) . . . . ?
Cd N1 C5 C6 -174.66(11) . . . . ?
N1 C5 C6 C7 -0.7(2) . . . . ?
N1 C5 C6 C10 179.09(14) . . . . ?
C5 C6 C7 C8 0.0(2) . . . . ?
C10 C6 C7 C8 -179.74(14) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C5 N1 C9 C8 -0.4(2) . . . . ?
Cd N1 C9 C8 175.32(12) . . . . ?
C7 C8 C9 N1 -0.3(2) . . . . ?
C11 N2 C10 C6 -77.36(19) . . . . ?
C5 C6 C10 N2 97.83(17) . . . . ?
C7 C6 C10 N2 -82.41(18) . . . . ?
C10 N2 C11 O3 -2.1(2) . . . . ?
C10 N2 C11 C11 178.08(16) . . . 2_567 ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.049



