# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_bdcd5s_a
_database_code_depnum_ccdc_archive 'CCDC 2052447'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2020-12-25 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Cd N O S'
_chemical_formula_weight         187.49

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'
Cd Cd -0.8075 1.2024 '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'

_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                   11.134(3)
_cell_length_b                   13.954(3)
_cell_length_c                   15.979(4)
_cell_angle_alpha                84.307(7)
_cell_angle_beta                 74.689(6)
_cell_angle_gamma                79.427(7)
_cell_volume                     2350.4(10)
_cell_formula_units_Z            21
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.782
_exptl_crystal_F_000             1806
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.161
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80056
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_av_R_equivalents  0.2285
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.922
_diffrn_reflns_theta_max         27.239
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10489
_reflns_number_gt                9277
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10489
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.1249
_refine_ls_wR_factor_ref         0.3767
_refine_ls_wR_factor_gt          0.3610
_refine_ls_goodness_of_fit_ref   2.599
_refine_ls_restrained_S_all      2.599
_refine_ls_shift/su_max          0.167
_refine_ls_shift/su_mean         0.026

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
Cd01 Cd 0.21818(4) 0.35560(3) 0.47266(3) 0.0326(2) Uiso 1 1 d . . . . .
S002 S 0.88365(13) 0.40639(10) 0.46211(10) 0.0305(4) Uiso 1 1 d . . . . .
O003 O 0.2033(4) 0.1896(3) 0.4703(3) 0.0388(10) Uiso 1 1 d . . . . .
O004 O 0.7898(5) 0.4776(3) 0.5180(3) 0.0409(11) Uiso 1 1 d . . . . .
O005 O 0.4332(5) 0.3229(4) 0.4621(4) 0.0484(12) Uiso 1 1 d . . . . .
O006 O 0.9954(5) 0.3768(4) 0.4948(4) 0.0470(12) Uiso 1 1 d . . . . .
O007 O 0.9101(5) 0.4372(4) 0.3713(4) 0.0508(12) Uiso 1 1 d . . . . .
N1 N 0.1767(5) 0.3333(4) 0.6193(4) 0.0331(11) Uiso 1 1 d . . . . .
O009 O 0.4480(5) 0.1611(4) 0.4775(4) 0.0577(14) Uiso 1 1 d . . . . .
N00A N 0.2547(5) 0.3848(4) 0.3269(4) 0.0341(11) Uiso 1 1 d . . . . .
O00B O 0.6451(6) 0.0551(4) 0.5003(4) 0.0597(14) Uiso 1 1 d . . . . .
H00B H 0.595430 0.051093 0.548132 0.089 Uiso 1 1 calc R U . . .
C2 C 0.8095(6) 0.3014(4) 0.4763(4) 0.0311(12) Uiso 1 1 d . . . . .
C1 C 0.6858(5) 0.3097(4) 0.4709(4) 0.0304(12) Uiso 1 1 d . . . . .
H1 H 0.641413 0.371273 0.461047 0.036 Uiso 1 1 calc R U . . .
N00E N 0.2017(8) 0.1305(5) 1.3077(5) 0.0639(18) Uiso 1 1 d . . . . .
C00F C 0.6265(6) 0.2294(4) 0.4796(5) 0.0366(13) Uiso 1 1 d . . . . .
C00G C 0.0286(7) 0.3047(5) 0.7536(5) 0.0417(15) Uiso 1 1 d . . . . .
H00G H -0.047523 0.284523 0.782254 0.050 Uiso 1 1 calc R U . . .
C00H C 0.0691(6) 0.3049(4) 0.6641(5) 0.0371(13) Uiso 1 1 d . . . . .
H00H H 0.018773 0.284158 0.633750 0.045 Uiso 1 1 calc R U . . .
C00I C 0.4924(7) 0.2405(5) 0.4726(5) 0.0407(14) Uiso 1 1 d . . . . .
C00J C 0.1041(6) 0.3356(4) 0.8016(5) 0.0351(13) Uiso 1 1 d . . . . .
C00K C 0.2162(7) 0.3636(5) 0.7533(5) 0.0420(15) Uiso 1 1 d . . . . .
H00K H 0.269992 0.383754 0.781218 0.050 Uiso 1 1 calc R U . . .
C00L C 0.8772(6) 0.2081(4) 0.4891(5) 0.0382(14) Uiso 1 1 d . . . . .
H00L H 0.960973 0.201248 0.491360 0.046 Uiso 1 1 calc R U . . .
C00M C -0.2077(7) 0.2681(5) 1.1831(5) 0.0417(15) Uiso 1 1 d . . . . .
C00N C 0.2484(6) 0.3616(4) 0.6638(5) 0.0404(14) Uiso 1 1 d . . . . .
H00N H 0.324063 0.381122 0.633012 0.049 Uiso 1 1 calc R U . . .
C00O C -0.1709(6) 0.2647(4) 1.0911(4) 0.0366(13) Uiso 1 1 d . . . . .
C00P C 0.1899(6) 0.0884(5) 0.8387(5) 0.0403(14) Uiso 1 1 d . . . . .
C00Q C 0.2143(7) 0.4784(5) 0.2013(5) 0.0431(15) Uiso 1 1 d . . . . .
H00Q H 0.168095 0.532429 0.178726 0.052 Uiso 1 1 calc R U . . .
C00R C 0.5585(7) 0.3427(5) -0.1535(5) 0.0407(15) Uiso 1 1 d . . . . .
C00S C 0.3082(7) 0.4173(5) 0.1456(5) 0.0419(15) Uiso 1 1 d . . . . .
C00T C 0.6958(7) 0.1371(5) 0.4931(5) 0.0438(15) Uiso 1 1 d . . . . .
C00U C -0.0824(6) 0.3246(4) 1.0411(5) 0.0383(14) Uiso 1 1 d . . . . .
C00V C 0.3742(7) 0.3394(5) 0.1848(5) 0.0426(15) Uiso 1 1 d . . . . .
H00V H 0.437473 0.296137 0.150603 0.051 Uiso 1 1 calc R U . . .
C00W C -0.0429(7) 0.3213(5) 0.9466(5) 0.0429(15) Uiso 1 1 d . . . . .
H00W H -0.099656 0.303957 0.919598 0.052 Uiso 1 1 calc R U . . .
C00X C 0.4613(7) 0.4102(5) -0.1010(5) 0.0443(16) Uiso 1 1 d . . . . .
C00Y C 0.1901(7) 0.4588(5) 0.2899(5) 0.0404(14) Uiso 1 1 d . . . . .
H00Y H 0.125184 0.499389 0.325585 0.048 Uiso 1 1 calc R U . . .
C00Z C 0.3469(7) 0.3261(5) 0.2730(5) 0.0415(14) Uiso 1 1 d . . . . .
H00Z H 0.393986 0.274083 0.297354 0.050 Uiso 1 1 calc R U . . .
C010 C 0.5358(8) 0.4467(6) -0.2812(6) 0.0550(19) Uiso 1 1 d . . . . .
H010 H 0.559479 0.460434 -0.340917 0.066 Uiso 1 1 calc R U . . .
C011 C -0.0366(7) 0.3857(5) 1.0840(5) 0.0459(16) Uiso 1 1 d . . . . .
H011 H 0.020758 0.424604 1.051836 0.055 Uiso 1 1 calc R U . . .
C012 C 0.5968(7) 0.3603(5) -0.2451(5) 0.0454(16) Uiso 1 1 d . . . . .
C013 C -0.0739(7) 0.3904(5) 1.1738(5) 0.0508(17) Uiso 1 1 d . . . . .
H013 H -0.042574 0.432902 1.200654 0.061 Uiso 1 1 calc R U . . .
C014 C 0.8206(7) 0.1276(5) 0.4981(5) 0.0466(16) Uiso 1 1 d . . . . .
H014 H 0.865470 0.066147 0.507581 0.056 Uiso 1 1 calc R U . . .
C015 C -0.2230(7) 0.1992(5) 1.0538(5) 0.0440(15) Uiso 1 1 d . . . . .
H015 H -0.198175 0.193607 0.993898 0.053 Uiso 1 1 calc R U . . .
C016 C 0.2294(7) 0.0823(5) 0.7483(5) 0.0473(16) Uiso 1 1 d . . . . .
C017 C 0.4070(7) 0.4916(5) -0.1418(5) 0.0476(16) Uiso 1 1 d . . . . .
H017 H 0.343504 0.536048 -0.109086 0.057 Uiso 1 1 calc R U . . .
C018 C -0.2945(7) 0.2102(5) 1.2323(6) 0.0528(18) Uiso 1 1 d . . . . .
H018 H -0.318356 0.213325 1.292417 0.063 Uiso 1 1 calc R U . . .
C019 C 0.4461(8) 0.5085(6) -0.2321(6) 0.0535(18) Uiso 1 1 d . . . . .
H019 H 0.408210 0.564280 -0.258239 0.064 Uiso 1 1 calc R U . . .
C01A C 0.0652(7) 0.3404(5) 0.8958(5) 0.0412(14) Uiso 1 1 d . . . . .
H01A H 0.121786 0.358538 0.922453 0.049 Uiso 1 1 calc R U . . .
C01B C 0.6204(7) 0.2549(5) -0.1174(6) 0.0505(17) Uiso 1 1 d . . . . .
H01B H 0.597719 0.240644 -0.057792 0.061 Uiso 1 1 calc R U . . .
C01C C 0.2706(7) 0.1183(5) 0.8847(5) 0.0439(15) Uiso 1 1 d . . . . .
C01D C 0.3339(8) 0.4396(6) 0.0513(6) 0.0527(18) Uiso 1 1 d . . . . .
H01D H 0.282470 0.492567 0.031794 0.063 Uiso 1 1 calc R U . . .
C01E C -0.1571(7) 0.3325(5) 1.2232(6) 0.0495(17) Uiso 1 1 d . . . . .
H01E H -0.180308 0.335460 1.283388 0.059 Uiso 1 1 calc R U . . .
C01F C 0.2307(8) 0.1259(5) 0.9794(5) 0.0518(18) Uiso 1 1 d . . . . .
H01F H 0.145320 0.146469 1.003844 0.062 Uiso 1 1 calc R U . . .
C01G C 0.0713(8) 0.0599(6) 0.8836(6) 0.0545(19) Uiso 1 1 d . . . . .
H01G H 0.042962 0.064148 0.943551 0.065 Uiso 1 1 calc R U . . .
C01H C 0.4228(8) 0.3913(6) -0.0075(6) 0.0548(19) Uiso 1 1 d . . . . .
H01H H 0.468747 0.336156 0.013845 0.066 Uiso 1 1 calc R U . . .
C01I C 0.3038(9) 0.0714(6) 1.2675(6) 0.062(2) Uiso 1 1 d . . . . .
H01I H 0.350567 0.031705 1.301920 0.074 Uiso 1 1 calc R U . . .
C01J C 0.3466(9) 0.1064(6) 0.7037(7) 0.063(2) Uiso 1 1 d . . . . .
H01J H 0.373577 0.101990 0.643700 0.075 Uiso 1 1 calc R U . . .
C01K C 0.2690(8) 0.1154(6) 1.1272(6) 0.0524(18) Uiso 1 1 d . . . . .
C01L C -0.3080(8) 0.1443(6) 1.1028(6) 0.057(2) Uiso 1 1 d . . . . .
H01L H -0.341789 0.103533 1.075758 0.068 Uiso 1 1 calc R U . . .
C01M C 0.7105(9) 0.1930(6) -0.1685(6) 0.062(2) Uiso 1 1 d . . . . .
H01M H 0.749873 0.137400 -0.143151 0.075 Uiso 1 1 calc R U . . .
C01N C 0.3057(8) 0.1059(6) 1.0332(6) 0.0568(19) Uiso 1 1 d . . . . .
H01N H 0.390568 0.083597 1.008503 0.068 Uiso 1 1 calc R U . . .
C01O C 0.1612(8) 0.1766(6) 1.1691(6) 0.0559(19) Uiso 1 1 d . . . . .
H01O H 0.109266 0.214013 1.136904 0.067 Uiso 1 1 calc R U . . .
C01P C 0.3453(9) 0.0643(6) 1.1800(6) 0.062(2) Uiso 1 1 d . . . . .
H01P H 0.422451 0.026584 1.155632 0.074 Uiso 1 1 calc R U . . .
C01Q C 0.6892(9) 0.2929(6) -0.2953(7) 0.065(2) Uiso 1 1 d . . . . .
H01Q H 0.712364 0.304673 -0.355286 0.078 Uiso 1 1 calc R U . . .
C01R C 0.1522(9) 0.0472(7) 0.7050(7) 0.068(2) Uiso 1 1 d . . . . .
H01R H 0.179011 0.042506 0.645101 0.081 Uiso 1 1 calc R U . . .
C01S C -0.3456(8) 0.1486(6) 1.1939(6) 0.0560(19) Uiso 1 1 d . . . . .
H01S H -0.403409 0.110825 1.227401 0.067 Uiso 1 1 calc R U . . .
C01T C 0.7471(10) 0.2101(7) -0.2594(7) 0.071(2) Uiso 1 1 d . . . . .
H01T H 0.808844 0.166180 -0.293945 0.085 Uiso 1 1 calc R U . . .
C01U C -0.0009(10) 0.0262(7) 0.8388(7) 0.071(2) Uiso 1 1 d . . . . .
H01U H -0.077440 0.007195 0.868143 0.085 Uiso 1 1 calc R U . . .
C01V C 0.1307(10) 0.1822(7) 1.2575(7) 0.067(2) Uiso 1 1 d . . . . .
H01V H 0.057756 0.223550 1.283814 0.080 Uiso 1 1 calc R U . . .
C01W C 0.0427(10) 0.0208(7) 0.7470(7) 0.074(3) Uiso 1 1 d . . . . .
H01W H -0.006032 -0.001384 0.716280 0.089 Uiso 1 1 calc R U . . .
C01X C 0.3830(8) 0.1427(6) 0.8362(6) 0.0579(19) Uiso 1 1 d . . . . .
H01X H 0.435515 0.164605 0.864098 0.069 Uiso 1 1 calc R U . . .
C01Y C 0.4209(10) 0.1359(7) 0.7470(7) 0.068(2) Uiso 1 1 d . . . . .
H01Y H 0.498791 0.151863 0.716429 0.082 Uiso 1 1 calc R U . . .

_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
Cd01 N00A 2.265(6) . ?
Cd01 N1 2.266(6) . ?
Cd01 O005 2.317(5) . ?
Cd01 O004 2.331(5) 2_666 ?
Cd01 O003 2.357(5) . ?
Cd01 O006 2.377(5) 1_455 ?
S002 O007 1.440(6) . ?
S002 O004 1.476(5) . ?
S002 O006 1.451(5) . ?
S002 C2 1.777(6) . ?
O005 C00I 1.235(8) . ?
N1 C00N 1.330(9) . ?
N1 C00H 1.330(8) . ?
O009 C00I 1.281(9) . ?
N00A C00Y 1.328(8) . ?
N00A C00Z 1.353(9) . ?
O00B C00T 1.348(9) . ?
O00B H00B 0.8200 . ?
C2 C1 1.386(8) . ?
C2 C00L 1.405(8) . ?
C1 C00F 1.379(9) . ?
C1 H1 0.9300 . ?
N00E C01I 1.326(11) . ?
N00E C01V 1.342(12) . ?
C00F C00T 1.404(9) . ?
C00F C00I 1.505(9) . ?
C00G C00H 1.381(10) . ?
C00G C00J 1.420(10) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00J C00K 1.384(10) . ?
C00J C01A 1.457(10) . ?
C00K C00N 1.382(10) . ?
C00K H00K 0.9300 . ?
C00L C014 1.364(10) . ?
C00L H00L 0.9300 . ?
C00M C01E 1.423(10) . ?
C00M C00O 1.421(10) . ?
C00M C018 1.402(11) . ?
C00N H00N 0.9300 . ?
C00O C00U 1.436(9) . ?
C00O C015 1.418(10) . ?
C00P C01C 1.437(10) . ?
C00P C016 1.402(11) . ?
C00P C01G 1.433(11) . ?
C00Q C00S 1.394(10) . ?
C00Q C00Y 1.378(10) . ?
C00Q H00Q 0.9300 . ?
C00R C00X 1.437(10) . ?
C00R C012 1.422(10) . ?
C00R C01B 1.439(9) . ?
C00S C00V 1.389(9) . ?
C00S C01D 1.470(11) . ?
C00T C014 1.394(10) . ?
C00U C011 1.386(10) . ?
C00U C00W 1.459(10) . ?
C00V C00Z 1.363(10) . ?
C00V H00V 0.9300 . ?
C00W C01A 1.319(10) . ?
C00W H00W 0.9300 . ?
C00X C017 1.375(10) . ?
C00X C01H 1.453(11) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 C019 1.327(11) . ?
C010 C012 1.420(10) . ?
C010 H010 0.9300 . ?
C011 C013 1.389(11) . ?
C011 H011 0.9300 . ?
C012 C01Q 1.395(12) . ?
C013 C01E 1.376(11) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 C01L 1.361(11) . ?
C015 H015 0.9300 . ?
C016 C01J 1.394(12) . ?
C016 C01R 1.411(12) . ?
C017 C019 1.403(11) . ?
C017 H017 0.9300 . ?
C018 C01S 1.381(12) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01B C01M 1.344(11) . ?
C01B H01B 0.9300 . ?
C01C C01X 1.370(11) . ?
C01C C01F 1.470(11) . ?
C01D C01H 1.306(11) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F C01N 1.326(11) . ?
C01F H01F 0.9300 . ?
C01G C01U 1.374(13) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I C01P 1.359(13) . ?
C01I H01I 0.9300 . ?
C01J C01Y 1.348(13) . ?
C01J H01J 0.9300 . ?
C01K C01O 1.391(11) . ?
C01K C01P 1.407(12) . ?
C01K C01N 1.461(12) . ?
C01L C01S 1.409(12) . ?
C01L H01L 0.9300 . ?
C01M C01T 1.409(13) . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01O C01V 1.369(13) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q C01T 1.368(13) . ?
C01Q H01Q 0.9300 . ?
C01R C01W 1.325(14) . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01U C01W 1.423(15) . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01X C01Y 1.383(13) . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?

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
N00A Cd01 N1 177.45(15) . . ?
N00A Cd01 O005 90.7(2) . . ?
N1 Cd01 O005 90.6(2) . . ?
N00A Cd01 O004 87.06(18) . 2_666 ?
N1 Cd01 O004 90.70(18) . 2_666 ?
O005 Cd01 O004 92.31(17) . 2_666 ?
N00A Cd01 O003 95.10(18) . . ?
N1 Cd01 O003 87.00(18) . . ?
O005 Cd01 O003 93.27(17) . . ?
O004 Cd01 O003 173.99(15) 2_666 . ?
N00A Cd01 O006 93.92(19) . 1_455 ?
N1 Cd01 O006 84.90(19) . 1_455 ?
O005 Cd01 O006 174.30(16) . 1_455 ?
O004 Cd01 O006 91.27(17) 2_666 1_455 ?
O003 Cd01 O006 83.00(17) . 1_455 ?
O007 S002 O004 113.3(3) . . ?
O007 S002 O006 114.0(3) . . ?
O004 S002 O006 111.2(3) . . ?
O007 S002 C2 108.0(3) . . ?
O004 S002 C2 103.8(3) . . ?
O006 S002 C2 105.8(3) . . ?
S002 O004 Cd01 130.5(3) . 2_666 ?
C00I O005 Cd01 124.0(5) . . ?
S002 O006 Cd01 150.2(3) . 1_655 ?
C00N N1 C00H 117.6(6) . . ?
C00N N1 Cd01 121.4(5) . . ?
C00H N1 Cd01 120.2(5) . . ?
C00Y N00A C00Z 116.8(6) . . ?
C00Y N00A Cd01 123.1(5) . . ?
C00Z N00A Cd01 120.1(4) . . ?
C00T O00B H00B 109.5 . . ?
C1 C2 C00L 118.8(6) . . ?
C1 C2 S002 120.6(4) . . ?
C00L C2 S002 120.5(5) . . ?
C2 C1 C00F 122.0(5) . . ?
C2 C1 H1 119.0 . . ?
C00F C1 H1 119.0 . . ?
C01I N00E C01V 116.6(9) . . ?
C1 C00F C00T 118.0(6) . . ?
C1 C00F C00I 120.8(5) . . ?
C00T C00F C00I 121.1(6) . . ?
C00H C00G C00J 119.5(7) . . ?
C00H C00G H00G 120.2 . . ?
C00J C00G H00G 120.2 . . ?
N1 C00H C00G 123.2(6) . . ?
N1 C00H H00H 118.4 . . ?
C00G C00H H00H 118.4 . . ?
O005 C00I O009 124.5(7) . . ?
O005 C00I C00F 119.6(6) . . ?
O009 C00I C00F 115.9(6) . . ?
C00K C00J C00G 116.0(7) . . ?
C00K C00J C01A 121.5(6) . . ?
C00G C00J C01A 122.5(6) . . ?
C00N C00K C00J 120.2(7) . . ?
C00N C00K H00K 119.9 . . ?
C00J C00K H00K 119.9 . . ?
C014 C00L C2 120.3(6) . . ?
C014 C00L H00L 119.9 . . ?
C2 C00L H00L 119.9 . . ?
C01E C00M C00O 118.9(7) . . ?
C01E C00M C018 121.4(7) . . ?
C00O C00M C018 119.8(7) . . ?
N1 C00N C00K 123.4(7) . . ?
N1 C00N H00N 118.3 . . ?
C00K C00N H00N 118.3 . . ?
C00U C00O C015 123.4(6) . . ?
C00U C00O C00M 119.5(6) . . ?
C015 C00O C00M 117.1(6) . . ?
C01C C00P C016 119.9(7) . . ?
C01C C00P C01G 121.5(7) . . ?
C016 C00P C01G 118.5(7) . . ?
C00S C00Q C00Y 120.0(6) . . ?
C00S C00Q H00Q 120.0 . . ?
C00Y C00Q H00Q 120.0 . . ?
C00X C00R C012 120.5(6) . . ?
C00X C00R C01B 122.6(7) . . ?
C012 C00R C01B 116.9(7) . . ?
C00Q C00S C00V 116.3(7) . . ?
C00Q C00S C01D 119.5(6) . . ?
C00V C00S C01D 124.2(7) . . ?
O00B C00T C014 118.0(6) . . ?
O00B C00T C00F 121.4(7) . . ?
C014 C00T C00F 120.6(7) . . ?
C011 C00U C00O 118.8(7) . . ?
C011 C00U C00W 121.0(7) . . ?
C00O C00U C00W 120.2(6) . . ?
C00Z C00V C00S 120.4(7) . . ?
C00Z C00V H00V 119.8 . . ?
C00S C00V H00V 119.8 . . ?
C01A C00W C00U 126.5(7) . . ?
C01A C00W H00W 116.7 . . ?
C00U C00W H00W 116.7 . . ?
C017 C00X C00R 118.2(7) . . ?
C017 C00X C01H 121.9(7) . . ?
C00R C00X C01H 119.9(6) . . ?
N00A C00Y C00Q 123.3(7) . . ?
N00A C00Y H00Y 118.3 . . ?
C00Q C00Y H00Y 118.3 . . ?
N00A C00Z C00V 123.2(6) . . ?
N00A C00Z H00Z 118.4 . . ?
C00V C00Z H00Z 118.4 . . ?
C019 C010 C012 121.8(8) . . ?
C019 C010 H010 119.1 . . ?
C012 C010 H010 119.1 . . ?
C00U C011 C013 121.7(7) . . ?
C00U C011 H011 119.1 . . ?
C013 C011 H011 119.1 . . ?
C00R C012 C010 117.2(7) . . ?
C00R C012 C01Q 119.7(7) . . ?
C010 C012 C01Q 123.1(8) . . ?
C011 C013 C01E 120.5(8) . . ?
C011 C013 H013 119.8 . . ?
C01E C013 H013 119.8 . . ?
C00T C014 C00L 120.2(6) . . ?
C00T C014 H014 119.9 . . ?
C00L C014 H014 119.9 . . ?
C01L C015 C00O 122.1(8) . . ?
C01L C015 H015 119.0 . . ?
C00O C015 H015 119.0 . . ?
C01J C016 C01R 121.5(8) . . ?
C01J C016 C00P 119.4(8) . . ?
C01R C016 C00P 119.0(8) . . ?
C00X C017 C019 120.8(7) . . ?
C00X C017 H017 119.6 . . ?
C019 C017 H017 119.6 . . ?
C01S C018 C00M 121.8(8) . . ?
C01S C018 H018 119.1 . . ?
C00M C018 H018 119.1 . . ?
C010 C019 C017 121.5(7) . . ?
C010 C019 H019 119.2 . . ?
C017 C019 H019 119.3 . . ?
C00W C01A C00J 125.9(7) . . ?
C00W C01A H01A 117.0 . . ?
C00J C01A H01A 117.0 . . ?
C01M C01B C00R 121.1(8) . . ?
C01M C01B H01B 119.5 . . ?
C00R C01B H01B 119.5 . . ?
C01X C01C C00P 117.2(7) . . ?
C01X C01C C01F 121.8(8) . . ?
C00P C01C C01F 120.9(7) . . ?
C01H C01D C00S 125.6(7) . . ?
C01H C01D H01D 117.2 . . ?
C00S C01D H01D 117.2 . . ?
C013 C01E C00M 120.6(8) . . ?
C013 C01E H01E 119.7 . . ?
C00M C01E H01E 119.7 . . ?
C01N C01F C01C 125.8(8) . . ?
C01N C01F H01F 117.1 . . ?
C01C C01F H01F 117.1 . . ?
C01U C01G C00P 120.5(9) . . ?
C01U C01G H01G 119.8 . . ?
C00P C01G H01G 119.8 . . ?
C01D C01H C00X 130.1(8) . . ?
C01D C01H H01H 115.0 . . ?
C00X C01H H01H 114.9 . . ?
N00E C01I C01P 125.1(9) . . ?
N00E C01I H01I 117.5 . . ?
C01P C01I H01I 117.5 . . ?
C01Y C01J C016 120.4(10) . . ?
C01Y C01J H01J 119.8 . . ?
C016 C01J H01J 119.8 . . ?
C01O C01K C01P 116.2(9) . . ?
C01O C01K C01N 122.9(8) . . ?
C01P C01K C01N 120.8(8) . . ?
C015 C01L C01S 120.8(8) . . ?
C015 C01L H01L 119.6 . . ?
C01S C01L H01L 119.6 . . ?
C01B C01M C01T 121.9(8) . . ?
C01B C01M H01M 119.1 . . ?
C01T C01M H01M 119.0 . . ?
C01F C01N C01K 126.8(8) . . ?
C01F C01N H01N 116.6 . . ?
C01K C01N H01N 116.6 . . ?
C01V C01O C01K 120.6(8) . . ?
C01V C01O H01O 119.7 . . ?
C01K C01O H01O 119.7 . . ?
C01I C01P C01K 118.5(9) . . ?
C01I C01P H01P 120.7 . . ?
C01K C01P H01P 120.7 . . ?
C01T C01Q C012 122.2(9) . . ?
C01T C01Q H01Q 118.9 . . ?
C012 C01Q H01Q 118.9 . . ?
C01W C01R C016 122.1(10) . . ?
C01W C01R H01R 118.9 . . ?
C016 C01R H01R 118.9 . . ?
C018 C01S C01L 118.4(8) . . ?
C018 C01S H01S 120.8 . . ?
C01L C01S H01S 120.8 . . ?
C01Q C01T C01M 118.2(10) . . ?
C01Q C01T H01T 120.9 . . ?
C01M C01T H01T 120.9 . . ?
C01G C01U C01W 119.4(10) . . ?
C01G C01U H01U 120.3 . . ?
C01W C01U H01U 120.4 . . ?
C01O C01V N00E 122.7(9) . . ?
C01O C01V H01V 118.7 . . ?
N00E C01V H01V 118.7 . . ?
C01R C01W C01U 120.5(11) . . ?
C01R C01W H01W 119.8 . . ?
C01U C01W H01W 119.7 . . ?
C01C C01X C01Y 122.1(9) . . ?
C01C C01X H01X 118.9 . . ?
C01Y C01X H01X 119.0 . . ?
C01J C01Y C01X 120.9(10) . . ?
C01J C01Y H01Y 119.6 . . ?
C01X C01Y H01Y 119.6 . . ?

_refine_diff_density_max         7.121
_refine_diff_density_min         -6.472
_refine_diff_density_rms         0.215

####################################################################### 
# 
# 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_mo_SNB2280519_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2052448'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2020-12-25 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H46 Cd N3 O7 S'
_chemical_formula_sum            'C58 H46 Cd N3 O7 S'
_chemical_formula_weight         1041.44

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'
Cd Cd -0.8075 1.2024 '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'

_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                   11.0879(19)
_cell_length_b                   13.986(2)
_cell_length_c                   15.953(3)
_cell_angle_alpha                83.286(5)
_cell_angle_beta                 73.056(5)
_cell_angle_gamma                79.719(5)
_cell_volume                     2322.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.39

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1070
_exptl_transmission_factor_min   0.598
_exptl_transmission_factor_max   0.729
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.576
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18882
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             8090
_reflns_number_gt                6521
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1533P)²+5.8765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8090
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2367
_refine_ls_wR_factor_gt          0.2100
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_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 0.21830(4) 0.35778(3) 0.45802(2) 0.0246(2) Uani 1 1 d . . . . .
S1 S 0.88124(13) 0.41336(11) 0.45712(9) 0.0233(3) Uani 1 1 d . . . . .
O1 O 0.4341(4) 0.3269(3) 0.4491(3) 0.0291(9) Uani 1 1 d . . . . .
O7 O 0.2045(4) 0.1924(3) 0.4543(3) 0.0314(10) Uani 1 1 d . . . . .
H7 H 0.271925 0.157891 0.460634 0.047 Uiso 1 1 calc R U . . .
O4 O 0.9971(4) 0.3812(3) 0.4841(3) 0.0343(10) Uani 1 1 d . . . . .
O6 O 0.7876(4) 0.4799(3) 0.5179(3) 0.0289(9) Uani 1 1 d . . . . .
O5 O 0.9035(4) 0.4493(3) 0.3664(3) 0.0349(10) Uani 1 1 d . . . . .
O2 O 0.4490(4) 0.1634(3) 0.4652(3) 0.0399(11) Uani 1 1 d . . . . .
O3 O 0.6437(4) 0.0578(3) 0.4947(3) 0.0409(11) Uani 1 1 d . . . . .
H3 H 0.573598 0.069894 0.482303 0.061 Uiso 1 1 calc R U . . .
N2 N 0.2605(4) 0.3902(4) 0.3079(3) 0.0244(11) Uani 1 1 d . . . . .
N1 N 0.1749(4) 0.3257(3) 0.6073(3) 0.0225(10) Uani 1 1 d . . . . .
C40 C 0.8084(5) 0.3073(4) 0.4685(4) 0.0244(12) Uani 1 1 d . . . . .
C23 C 0.3982(6) 0.4920(4) 0.0353(4) 0.0267(13) Uani 1 1 d . . . . .
H23 H 0.328337 0.520812 0.007891 0.032 Uiso 1 1 calc R U . . .
N3 N 0.2127(6) 0.1406(4) 1.2893(4) 0.0380(13) Uani 1 1 d . . . . .
H3A H 0.189511 0.144884 1.346513 0.046 Uiso 1 1 calc R U . . .
C41 C 0.6837(5) 0.3158(4) 0.4641(4) 0.0252(12) Uani 1 1 d . . . . .
H41 H 0.637054 0.378541 0.456380 0.030 Uiso 1 1 calc R U . . .
C39 C 0.8758(6) 0.2160(4) 0.4817(4) 0.0274(13) Uani 1 1 d . . . . .
H39 H 0.960864 0.210340 0.485206 0.033 Uiso 1 1 calc R U . . .
C36 C 0.6256(5) 0.2325(4) 0.4710(4) 0.0256(12) Uani 1 1 d . . . . .
C35 C 0.4915(5) 0.2433(5) 0.4619(4) 0.0272(13) Uani 1 1 d . . . . .
C25 C 0.4955(6) 0.4143(4) -0.1189(4) 0.0290(13) Uani 1 1 d . . . . .
H25 H 0.421817 0.377779 -0.093299 0.035 Uiso 1 1 calc R U . . .
C37 C 0.6945(6) 0.1415(5) 0.4847(4) 0.0302(14) Uani 1 1 d . . . . .
C20 C 0.3445(6) 0.4466(4) 0.1271(4) 0.0259(13) Uani 1 1 d . . . . .
C3 C 0.0987(6) 0.3280(4) 0.7907(4) 0.0268(13) Uani 1 1 d . . . . .
C24 C 0.5087(6) 0.4305(4) -0.0302(4) 0.0257(12) Uani 1 1 d . . . . .
H24 H 0.537646 0.367285 -0.000384 0.031 Uiso 1 1 calc R U . . .
C7 C -0.0485(6) 0.3144(5) 0.9418(4) 0.0302(13) Uani 1 1 d . . . . .
H7A H -0.107220 0.293534 0.917445 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4019(6) 0.3625(4) 0.1646(4) 0.0297(13) Uani 1 1 d . . . . .
H21 H 0.471051 0.321817 0.128822 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0619(6) 0.3339(4) 0.8857(4) 0.0317(14) Uani 1 1 d . . . . .
H6 H 0.121713 0.353176 0.910076 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3587(6) 0.3378(5) 0.2536(4) 0.0303(13) Uani 1 1 d . . . . .
H22 H 0.401112 0.280656 0.277441 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2379(6) 0.4976(5) 0.1830(4) 0.0322(14) Uani 1 1 d . . . . .
H19 H 0.190949 0.553101 0.160453 0.039 Uiso 1 1 calc R U . . .
C17 C -0.1784(6) 0.2634(4) 1.0918(4) 0.0298(13) Uani 1 1 d . . . . .
C47 C 0.3219(7) 0.1127(5) 1.0133(4) 0.0350(15) Uani 1 1 d . . . . .
H47 H 0.409231 0.090282 0.986141 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0631(6) 0.2987(4) 0.6556(4) 0.0290(13) Uani 1 1 d . . . . .
H5 H 0.010154 0.278518 0.625903 0.035 Uiso 1 1 calc R U . . .
C8 C -0.0871(6) 0.3223(4) 1.0364(4) 0.0265(13) Uani 1 1 d . . . . .
C18 C 0.1995(6) 0.4678(5) 0.2720(4) 0.0315(14) Uani 1 1 d . . . . .
H18 H 0.126703 0.504264 0.308665 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5947(6) 0.3347(5) -0.2572(4) 0.0309(14) Uani 1 1 d . . . . .
C4 C 0.0219(6) 0.2989(5) 0.7449(4) 0.0305(13) Uani 1 1 d . . . . .
H4 H -0.058028 0.279576 0.775943 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5328(6) 0.4125(5) -0.3006(4) 0.0376(16) Uani 1 1 d . . . . .
H28 H 0.550549 0.415673 -0.362719 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5754(6) 0.3334(5) -0.1650(4) 0.0278(13) Uani 1 1 d . . . . .
C30 C 0.6783(6) 0.2564(5) -0.3029(4) 0.0384(16) Uani 1 1 d . . . . .
H30 H 0.692647 0.256982 -0.364661 0.046 Uiso 1 1 calc R U . . .
C1 C 0.2491(6) 0.3506(5) 0.6506(4) 0.0308(14) Uani 1 1 d . . . . .
H1 H 0.329281 0.368232 0.617684 0.037 Uiso 1 1 calc R U . . .
C10 C -0.0782(7) 0.3933(5) 1.1666(4) 0.0362(15) Uani 1 1 d . . . . .
H10 H -0.044121 0.437235 1.191371 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4283(6) 0.4845(5) -0.1630(4) 0.0332(14) Uani 1 1 d . . . . .
H26 H 0.368243 0.534274 -0.131513 0.040 Uiso 1 1 calc R U . . .
C48 C 0.2430(6) 0.1304(5) 0.9629(4) 0.0354(15) Uani 1 1 d . . . . .
H48 H 0.156272 0.153698 0.991073 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2844(6) 0.1253(5) 1.1079(5) 0.0371(15) Uani 1 1 d . . . . .
C11 C -0.1644(7) 0.3377(5) 1.2200(4) 0.0374(16) Uani 1 1 d . . . . .
H11 H -0.189284 0.342918 1.281700 0.045 Uiso 1 1 calc R U . . .
C2 C 0.2160(6) 0.3523(4) 0.7407(4) 0.0298(13) Uani 1 1 d . . . . .
H2 H 0.273124 0.369839 0.768504 0.036 Uiso 1 1 calc R U . . .
C38 C 0.8204(6) 0.1329(5) 0.4897(4) 0.0340(14) Uani 1 1 d . . . . .
H38 H 0.867203 0.070515 0.498583 0.041 Uiso 1 1 calc R U . . .
C12 C -0.2163(6) 0.2732(5) 1.1842(4) 0.0347(15) Uani 1 1 d . . . . .
C32 C 0.7150(7) 0.1783(5) -0.1692(5) 0.0417(16) Uani 1 1 d . . . . .
H32 H 0.753630 0.124291 -0.139136 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6373(6) 0.2529(5) -0.1228(4) 0.0346(14) Uani 1 1 d . . . . .
H33 H 0.624467 0.250687 -0.061075 0.041 Uiso 1 1 calc R U . . .
C52 C 0.3402(7) 0.0965(5) 0.6860(5) 0.0386(15) Uani 1 1 d . . . . .
H52 H 0.362610 0.091097 0.624396 0.046 Uiso 1 1 calc R U . . .
C42 C 0.3143(7) 0.0795(5) 1.2507(5) 0.0403(16) Uani 1 1 d . . . . .
H42 H 0.362587 0.041102 1.286370 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4477(7) 0.4834(5) -0.2545(4) 0.0364(15) Uani 1 1 d . . . . .
H27 H 0.400833 0.532589 -0.283927 0.044 Uiso 1 1 calc R U . . .
C49 C 0.2749(6) 0.1178(5) 0.8678(4) 0.0341(14) Uani 1 1 d . . . . .
C51 C 0.4209(7) 0.1272(5) 0.7221(4) 0.0389(16) Uani 1 1 d . . . . .
H51 H 0.500676 0.141616 0.685212 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7387(7) 0.1804(6) -0.2608(5) 0.0422(17) Uani 1 1 d . . . . .
H31 H 0.795768 0.129694 -0.293038 0.051 Uiso 1 1 calc R U . . .
C50 C 0.3911(7) 0.1386(5) 0.8117(5) 0.0393(16) Uani 1 1 d . . . . .
H50 H 0.450309 0.160591 0.834835 0.047 Uiso 1 1 calc R U . . .
C43 C 0.3532(7) 0.0688(5) 1.1622(5) 0.0399(16) Uani 1 1 d . . . . .
H43 H 0.426368 0.023427 1.137712 0.048 Uiso 1 1 calc R U . . .
C9 C -0.0399(7) 0.3854(5) 1.0748(4) 0.0347(15) Uani 1 1 d . . . . .
H9 H 0.019771 0.424464 1.038645 0.042 Uiso 1 1 calc R U . . .
C53 C 0.2224(6) 0.0723(5) 0.7397(4) 0.0341(14) Uani 1 1 d . . . . .
C58 C 0.1883(6) 0.0841(4) 0.8312(4) 0.0311(14) Uani 1 1 d . . . . .
C16 C -0.2305(6) 0.1952(5) 1.0583(4) 0.0358(15) Uani 1 1 d . . . . .
H16 H -0.204661 0.186603 0.997057 0.043 Uiso 1 1 calc R U . . .
C45 C 0.1781(7) 0.1892(5) 1.1483(5) 0.0403(16) Uani 1 1 d . . . . .
H45 H 0.127315 0.228222 1.114627 0.048 Uiso 1 1 calc R U . . .
C57 C 0.0725(6) 0.0546(5) 0.8836(5) 0.0380(15) Uani 1 1 d . . . . .
H57 H 0.047960 0.061345 0.945087 0.046 Uiso 1 1 calc R U . . .
C13 C -0.3064(7) 0.2144(6) 1.2388(4) 0.0411(17) Uani 1 1 d . . . . .
H13 H -0.331703 0.218885 1.300587 0.049 Uiso 1 1 calc R U . . .
C46 C 0.1466(7) 0.1958(5) 1.2384(5) 0.0433(17) Uani 1 1 d . . . . .
H46 H 0.075015 0.241301 1.265140 0.052 Uiso 1 1 calc R U . . .
C14 C -0.3561(7) 0.1526(5) 1.2036(5) 0.0426(17) Uani 1 1 d . . . . .
H14 H -0.418138 0.116077 1.240760 0.051 Uiso 1 1 calc R U . . .
C56 C -0.0039(7) 0.0169(6) 0.8481(5) 0.0465(18) Uani 1 1 d . . . . .
H56 H -0.080383 -0.003374 0.884960 0.056 Uiso 1 1 calc R U . . .
C54 C 0.1378(7) 0.0353(5) 0.7044(5) 0.0426(17) Uani 1 1 d . . . . .
H54 H 0.158678 0.030296 0.642798 0.051 Uiso 1 1 calc R U . . .
C15 C -0.3177(7) 0.1419(5) 1.1137(5) 0.0397(16) Uani 1 1 d . . . . .
H15 H -0.352266 0.097030 1.090358 0.048 Uiso 1 1 calc R U . . .
C55 C 0.0294(7) 0.0075(6) 0.7558(5) 0.0490(19) Uani 1 1 d . . . . .
H55 H -0.025053 -0.018447 0.731056 0.059 Uiso 1 1 calc R U . . .


_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 2.294(5) . ?
Cd1 N2 2.309(5) . ?
Cd1 O1 2.319(4) . ?
Cd1 O6 2.333(4) 2_666 ?
Cd1 O4 2.333(4) 1_455 ?
Cd1 O7 2.354(4) . ?
S1 O5 1.440(4) . ?
S1 O4 1.453(5) . ?
S1 O6 1.471(4) . ?
S1 C40 1.779(6) . ?
O1 C35 1.252(8) . ?
O7 H7 0.8400 . ?
O2 C35 1.279(7) . ?
O3 C37 1.361(7) . ?
O3 H3 0.8400 . ?
N2 C18 1.334(8) . ?
N2 C22 1.337(8) . ?
N1 C1 1.329(8) . ?
N1 C5 1.347(7) . ?
C40 C39 1.387(9) . ?
C40 C41 1.388(8) . ?
C23 C20 1.520(8) . ?
C23 C24 1.556(8) . ?
C23 C24 1.606(8) 2_665 ?
C23 H23 1.0000 . ?
N3 C42 1.323(9) . ?
N3 C46 1.338(9) . ?
N3 H3A 0.8800 . ?
C41 C36 1.408(8) . ?
C41 H41 0.9500 . ?
C39 C38 1.385(9) . ?
C39 H39 0.9500 . ?
C36 C37 1.392(9) . ?
C36 C35 1.515(8) . ?
C25 C26 1.377(9) . ?
C25 C34 1.437(8) . ?
C25 C24 1.511(8) . ?
C25 H25 1.0000 . ?
C37 C38 1.405(9) . ?
C20 C19 1.391(8) . ?
C20 C21 1.391(9) . ?
C3 C2 1.391(8) . ?
C3 C4 1.407(9) . ?
C3 C6 1.458(8) . ?
C24 H24 1.0000 . ?
C7 C6 1.340(9) . ?
C7 C8 1.455(8) . ?
C7 H7A 0.9500 . ?
C21 C22 1.384(8) . ?
C21 H21 0.9500 . ?
C6 H6 0.9500 . ?
C22 H22 0.9500 . ?
C19 C18 1.393(9) . ?
C19 H19 0.9500 . ?
C17 C16 1.424(9) . ?
C17 C12 1.427(8) . ?
C17 C8 1.446(9) . ?
C47 C48 1.327(9) . ?
C47 C44 1.466(10) . ?
C47 H47 0.9500 . ?
C5 C4 1.363(8) . ?
C5 H5 0.9500 . ?
C8 C9 1.381(9) . ?
C18 H18 0.9500 . ?
C29 C28 1.404(10) . ?
C29 C30 1.421(9) . ?
C29 C34 1.422(8) . ?
C4 H4 0.9500 . ?
C28 C27 1.359(10) . ?
C28 H28 0.9500 . ?
C34 C33 1.417(9) . ?
C30 C31 1.369(10) . ?
C30 H30 0.9500 . ?
C1 C2 1.378(8) . ?
C1 H1 0.9500 . ?
C10 C11 1.372(10) . ?
C10 C9 1.412(9) . ?
C10 H10 0.9500 . ?
C26 C27 1.413(9) . ?
C26 H26 0.9500 . ?
C48 C49 1.479(9) . ?
C48 H48 0.9500 . ?
C44 C45 1.386(10) . ?
C44 C43 1.402(10) . ?
C11 C12 1.402(10) . ?
C11 H11 0.9500 . ?
C2 H2 0.9500 . ?
C38 H38 0.9500 . ?
C12 C13 1.432(10) . ?
C32 C33 1.366(9) . ?
C32 C31 1.405(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C52 C51 1.345(10) . ?
C52 C53 1.412(9) . ?
C52 H52 0.9500 . ?
C42 C43 1.369(10) . ?
C42 H42 0.9500 . ?
C27 H27 0.9500 . ?
C49 C50 1.394(9) . ?
C49 C58 1.427(9) . ?
C51 C50 1.392(10) . ?
C51 H51 0.9500 . ?
C31 H31 0.9500 . ?
C50 H50 0.9500 . ?
C43 H43 0.9500 . ?
C9 H9 0.9500 . ?
C53 C54 1.418(10) . ?
C53 C58 1.420(9) . ?
C58 C57 1.414(9) . ?
C16 C15 1.370(10) . ?
C16 H16 0.9500 . ?
C45 C46 1.386(10) . ?
C45 H45 0.9500 . ?
C57 C56 1.350(10) . ?
C57 H57 0.9500 . ?
C13 C14 1.353(11) . ?
C13 H13 0.9500 . ?
C46 H46 0.9500 . ?
C14 C15 1.390(10) . ?
C14 H14 0.9500 . ?
C56 C55 1.426(11) . ?
C56 H56 0.9500 . ?
C54 C55 1.337(11) . ?
C54 H54 0.9500 . ?
C15 H15 0.9500 . ?
C55 H55 0.9500 . ?

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 N2 179.60(15) . . ?
N1 Cd1 O1 88.75(16) . . ?
N2 Cd1 O1 91.64(16) . . ?
N1 Cd1 O6 87.32(16) . 2_666 ?
N2 Cd1 O6 92.71(16) . 2_666 ?
O1 Cd1 O6 90.04(15) . 2_666 ?
N1 Cd1 O4 84.63(16) . 1_455 ?
N2 Cd1 O4 94.98(17) . 1_455 ?
O1 Cd1 O4 173.25(15) . 1_455 ?
O6 Cd1 O4 90.97(15) 2_666 1_455 ?
N1 Cd1 O7 85.29(16) . . ?
N2 Cd1 O7 94.66(16) . . ?
O1 Cd1 O7 93.44(15) . . ?
O6 Cd1 O7 171.76(14) 2_666 . ?
O4 Cd1 O7 84.71(15) 1_455 . ?
O5 S1 O4 113.9(3) . . ?
O5 S1 O6 113.3(3) . . ?
O4 S1 O6 112.3(3) . . ?
O5 S1 C40 106.6(3) . . ?
O4 S1 C40 105.4(3) . . ?
O6 S1 C40 104.5(2) . . ?
C35 O1 Cd1 122.8(4) . . ?
Cd1 O7 H7 109.5 . . ?
S1 O4 Cd1 152.4(3) . 1_655 ?
S1 O6 Cd1 131.8(2) . 2_666 ?
C37 O3 H3 109.5 . . ?
C18 N2 C22 116.9(5) . . ?
C18 N2 Cd1 122.3(4) . . ?
C22 N2 Cd1 120.3(4) . . ?
C1 N1 C5 117.0(5) . . ?
C1 N1 Cd1 120.2(4) . . ?
C5 N1 Cd1 121.6(4) . . ?
C39 C40 C41 119.8(5) . . ?
C39 C40 S1 120.2(5) . . ?
C41 C40 S1 120.0(4) . . ?
C20 C23 C24 118.5(5) . . ?
C20 C23 C24 114.4(5) . 2_665 ?
C24 C23 C24 89.4(4) . 2_665 ?
C20 C23 H23 111.0 . . ?
C24 C23 H23 111.0 . . ?
C24 C23 H23 111.0 2_665 . ?
C42 N3 C46 117.9(6) . . ?
C42 N3 H3A 121.0 . . ?
C46 N3 H3A 121.0 . . ?
C40 C41 C36 120.8(6) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
C38 C39 C40 120.7(6) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C37 C36 C41 118.6(6) . . ?
C37 C36 C35 121.6(5) . . ?
C41 C36 C35 119.8(5) . . ?
O1 C35 O2 125.9(6) . . ?
O1 C35 C36 118.9(5) . . ?
O2 C35 C36 115.1(6) . . ?
C26 C25 C34 119.1(5) . . ?
C26 C25 C24 121.3(5) . . ?
C34 C25 C24 118.4(5) . . ?
C26 C25 H25 93.7 . . ?
C34 C25 H25 93.7 . . ?
C24 C25 H25 93.7 . . ?
O3 C37 C36 122.1(6) . . ?
O3 C37 C38 117.2(6) . . ?
C36 C37 C38 120.6(6) . . ?
C19 C20 C21 115.8(5) . . ?
C19 C20 C23 118.6(6) . . ?
C21 C20 C23 125.1(5) . . ?
C2 C3 C4 116.7(5) . . ?
C2 C3 C6 119.4(6) . . ?
C4 C3 C6 123.9(5) . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 C23 113.1(5) . 2_665 ?
C23 C24 C23 90.6(4) . 2_665 ?
C25 C24 H24 110.5 . . ?
C23 C24 H24 110.5 . . ?
C23 C24 H24 110.5 2_665 . ?
C6 C7 C8 126.3(6) . . ?
C6 C7 H7A 116.9 . . ?
C8 C7 H7A 116.9 . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C7 C6 C3 126.0(6) . . ?
C7 C6 H6 117.0 . . ?
C3 C6 H6 117.0 . . ?
N2 C22 C21 123.4(6) . . ?
N2 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C20 C19 C18 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C16 C17 C12 118.7(6) . . ?
C16 C17 C8 122.9(5) . . ?
C12 C17 C8 118.4(6) . . ?
C48 C47 C44 124.9(6) . . ?
C48 C47 H47 117.6 . . ?
C44 C47 H47 117.6 . . ?
N1 C5 C4 123.5(6) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C9 C8 C17 118.9(5) . . ?
C9 C8 C7 121.8(6) . . ?
C17 C8 C7 119.3(5) . . ?
N2 C18 C19 123.0(6) . . ?
N2 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C28 C29 C30 121.9(6) . . ?
C28 C29 C34 119.9(6) . . ?
C30 C29 C34 118.3(6) . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C27 C28 C29 120.6(6) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C33 C34 C29 118.5(6) . . ?
C33 C34 C25 122.9(5) . . ?
C29 C34 C25 118.6(6) . . ?
C31 C30 C29 122.0(6) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
N1 C1 C2 123.5(5) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C25 C26 C27 120.9(6) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C47 C48 C49 127.2(6) . . ?
C47 C48 H48 116.4 . . ?
C49 C48 H48 116.4 . . ?
C45 C44 C43 117.0(7) . . ?
C45 C44 C47 122.5(6) . . ?
C43 C44 C47 120.4(6) . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C1 C2 C3 119.6(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C39 C38 C37 119.5(6) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C11 C12 C17 120.4(6) . . ?
C11 C12 C13 121.5(6) . . ?
C17 C12 C13 118.1(6) . . ?
C33 C32 C31 120.9(7) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 121.2(6) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C51 C52 C53 120.1(7) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
N3 C42 C43 123.4(7) . . ?
N3 C42 H42 118.3 . . ?
C43 C42 H42 118.3 . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C50 C49 C58 118.5(6) . . ?
C50 C49 C48 120.5(6) . . ?
C58 C49 C48 121.0(6) . . ?
C52 C51 C50 122.1(7) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C30 C31 C32 119.0(6) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C51 C50 C49 120.5(7) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C42 C43 C44 119.5(7) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C8 C9 C10 121.7(6) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C52 C53 C54 121.5(6) . . ?
C52 C53 C58 119.3(6) . . ?
C54 C53 C58 119.2(6) . . ?
C57 C58 C53 117.7(6) . . ?
C57 C58 C49 122.6(6) . . ?
C53 C58 C49 119.6(6) . . ?
C15 C16 C17 120.5(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C44 C45 C46 119.4(7) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C56 C57 C58 121.5(7) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C14 C13 C12 121.0(6) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N3 C46 C45 122.7(7) . . ?
N3 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C13 C14 C15 120.8(7) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C57 C56 C55 120.5(7) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C55 C54 C53 121.5(7) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C16 C15 C14 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C54 C55 C56 119.5(7) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?

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
O5 S1 O4 Cd1 2.9(7) . . . 1_655 ?
O6 S1 O4 Cd1 -127.5(6) . . . 1_655 ?
C40 S1 O4 Cd1 119.3(6) . . . 1_655 ?
O5 S1 O6 Cd1 -57.4(4) . . . 2_666 ?
O4 S1 O6 Cd1 73.3(4) . . . 2_666 ?
C40 S1 O6 Cd1 -173.0(3) . . . 2_666 ?
O5 S1 C40 C39 108.9(5) . . . . ?
O4 S1 C40 C39 -12.4(5) . . . . ?
O6 S1 C40 C39 -130.9(5) . . . . ?
O5 S1 C40 C41 -71.0(5) . . . . ?
O4 S1 C40 C41 167.7(5) . . . . ?
O6 S1 C40 C41 49.1(5) . . . . ?
C39 C40 C41 C36 -1.4(8) . . . . ?
S1 C40 C41 C36 178.5(4) . . . . ?
C41 C40 C39 C38 0.6(9) . . . . ?
S1 C40 C39 C38 -179.4(5) . . . . ?
C40 C41 C36 C37 1.8(8) . . . . ?
C40 C41 C36 C35 -177.3(5) . . . . ?
Cd1 O1 C35 O2 13.7(8) . . . . ?
Cd1 O1 C35 C36 -169.0(3) . . . . ?
C37 C36 C35 O1 -179.6(5) . . . . ?
C41 C36 C35 O1 -0.6(8) . . . . ?
C37 C36 C35 O2 -2.0(8) . . . . ?
C41 C36 C35 O2 177.1(5) . . . . ?
C41 C36 C37 O3 178.0(5) . . . . ?
C35 C36 C37 O3 -3.0(9) . . . . ?
C41 C36 C37 C38 -1.4(9) . . . . ?
C35 C36 C37 C38 177.6(5) . . . . ?
C24 C23 C20 C19 -173.9(6) . . . . ?
C24 C23 C20 C19 82.7(7) 2_665 . . . ?
C24 C23 C20 C21 14.2(9) . . . . ?
C24 C23 C20 C21 -89.3(7) 2_665 . . . ?
C26 C25 C24 C23 33.5(9) . . . . ?
C34 C25 C24 C23 -159.3(5) . . . . ?
C26 C25 C24 C23 -71.6(7) . . . 2_665 ?
C34 C25 C24 C23 95.7(6) . . . 2_665 ?
C20 C23 C24 C25 125.0(6) . . . . ?
C24 C23 C24 C25 -117.3(6) 2_665 . . . ?
C20 C23 C24 C23 -117.6(6) . . . 2_665 ?
C24 C23 C24 C23 -0.003(1) 2_665 . . 2_665 ?
C19 C20 C21 C22 -4.8(9) . . . . ?
C23 C20 C21 C22 167.4(6) . . . . ?
C8 C7 C6 C3 -178.4(6) . . . . ?
C2 C3 C6 C7 178.8(6) . . . . ?
C4 C3 C6 C7 -1.2(10) . . . . ?
C18 N2 C22 C21 2.7(9) . . . . ?
Cd1 N2 C22 C21 -169.4(5) . . . . ?
C20 C21 C22 N2 1.3(10) . . . . ?
C21 C20 C19 C18 4.4(9) . . . . ?
C23 C20 C19 C18 -168.3(6) . . . . ?
C1 N1 C5 C4 2.1(9) . . . . ?
Cd1 N1 C5 C4 -165.6(5) . . . . ?
C16 C17 C8 C9 -178.9(6) . . . . ?
C12 C17 C8 C9 0.1(9) . . . . ?
C16 C17 C8 C7 1.8(9) . . . . ?
C12 C17 C8 C7 -179.1(5) . . . . ?
C6 C7 C8 C9 26.4(10) . . . . ?
C6 C7 C8 C17 -154.4(6) . . . . ?
C22 N2 C18 C19 -3.2(9) . . . . ?
Cd1 N2 C18 C19 168.8(5) . . . . ?
C20 C19 C18 N2 -0.4(10) . . . . ?
N1 C5 C4 C3 -0.3(9) . . . . ?
C2 C3 C4 C5 -2.0(9) . . . . ?
C6 C3 C4 C5 178.0(6) . . . . ?
C30 C29 C28 C27 176.1(6) . . . . ?
C34 C29 C28 C27 -4.6(9) . . . . ?
C28 C29 C34 C33 178.8(6) . . . . ?
C30 C29 C34 C33 -1.9(8) . . . . ?
C28 C29 C34 C25 -2.0(8) . . . . ?
C30 C29 C34 C25 177.3(5) . . . . ?
C26 C25 C34 C33 -173.2(6) . . . . ?
C24 C25 C34 C33 19.2(9) . . . . ?
C26 C25 C34 C29 7.6(9) . . . . ?
C24 C25 C34 C29 -159.9(5) . . . . ?
C28 C29 C30 C31 -179.9(6) . . . . ?
C34 C29 C30 C31 0.8(9) . . . . ?
C5 N1 C1 C2 -1.6(9) . . . . ?
Cd1 N1 C1 C2 166.3(5) . . . . ?
C34 C25 C26 C27 -6.9(9) . . . . ?
C24 C25 C26 C27 160.3(6) . . . . ?
C44 C47 C48 C49 -179.1(6) . . . . ?
C48 C47 C44 C45 -25.0(11) . . . . ?
C48 C47 C44 C43 152.2(7) . . . . ?
C9 C10 C11 C12 -0.5(10) . . . . ?
N1 C1 C2 C3 -0.8(10) . . . . ?
C4 C3 C2 C1 2.6(9) . . . . ?
C6 C3 C2 C1 -177.4(6) . . . . ?
C40 C39 C38 C37 -0.2(9) . . . . ?
O3 C37 C38 C39 -178.8(5) . . . . ?
C36 C37 C38 C39 0.6(9) . . . . ?
C10 C11 C12 C17 1.0(10) . . . . ?
C10 C11 C12 C13 180.0(6) . . . . ?
C16 C17 C12 C11 178.3(6) . . . . ?
C8 C17 C12 C11 -0.8(9) . . . . ?
C16 C17 C12 C13 -0.7(9) . . . . ?
C8 C17 C12 C13 -179.8(6) . . . . ?
C31 C32 C33 C34 1.6(11) . . . . ?
C29 C34 C33 C32 0.7(9) . . . . ?
C25 C34 C33 C32 -178.5(6) . . . . ?
C46 N3 C42 C43 -1.2(10) . . . . ?
C29 C28 C27 C26 5.5(10) . . . . ?
C25 C26 C27 C28 0.3(10) . . . . ?
C47 C48 C49 C50 -36.6(10) . . . . ?
C47 C48 C49 C58 143.2(7) . . . . ?
C53 C52 C51 C50 -1.6(10) . . . . ?
C29 C30 C31 C32 1.6(10) . . . . ?
C33 C32 C31 C30 -2.8(11) . . . . ?
C52 C51 C50 C49 0.2(10) . . . . ?
C58 C49 C50 C51 0.5(10) . . . . ?
C48 C49 C50 C51 -179.7(6) . . . . ?
N3 C42 C43 C44 0.6(11) . . . . ?
C45 C44 C43 C42 -0.6(10) . . . . ?
C47 C44 C43 C42 -178.0(6) . . . . ?
C17 C8 C9 C10 0.3(9) . . . . ?
C7 C8 C9 C10 179.6(6) . . . . ?
C11 C10 C9 C8 -0.1(10) . . . . ?
C51 C52 C53 C54 -177.0(6) . . . . ?
C51 C52 C53 C58 2.3(10) . . . . ?
C52 C53 C58 C57 -176.9(6) . . . . ?
C54 C53 C58 C57 2.4(9) . . . . ?
C52 C53 C58 C49 -1.6(9) . . . . ?
C54 C53 C58 C49 177.7(6) . . . . ?
C50 C49 C58 C57 175.3(6) . . . . ?
C48 C49 C58 C57 -4.5(9) . . . . ?
C50 C49 C58 C53 0.2(9) . . . . ?
C48 C49 C58 C53 -179.6(6) . . . . ?
C12 C17 C16 C15 1.6(10) . . . . ?
C8 C17 C16 C15 -179.4(6) . . . . ?
C43 C44 C45 C46 1.2(10) . . . . ?
C47 C44 C45 C46 178.5(7) . . . . ?
C53 C58 C57 C56 -0.4(10) . . . . ?
C49 C58 C57 C56 -175.6(6) . . . . ?
C11 C12 C13 C14 179.8(7) . . . . ?
C17 C12 C13 C14 -1.2(10) . . . . ?
C42 N3 C46 C45 1.8(10) . . . . ?
C44 C45 C46 N3 -1.9(11) . . . . ?
C12 C13 C14 C15 2.3(11) . . . . ?
C58 C57 C56 C55 -1.1(11) . . . . ?
C52 C53 C54 C55 176.4(7) . . . . ?
C58 C53 C54 C55 -2.9(10) . . . . ?
C17 C16 C15 C14 -0.6(10) . . . . ?
C13 C14 C15 C16 -1.4(11) . . . . ?
C53 C54 C55 C56 1.4(11) . . . . ?
C57 C56 C55 C54 0.6(12) . . . . ?

_refine_diff_density_max         2.496
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.176

