# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2212611'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H36 Cd O4 P2 S2'
_chemical_formula_sum            'C46 H36 Cd O4 P2 S2'
_chemical_formula_weight         891.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.1782(7)
_cell_length_b                   19.8407(7)
_cell_length_c                   26.3583(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8460.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12090
_cell_measurement_theta_min      2.5580
_cell_measurement_theta_max      30.3300

_exptl_crystal_description       block-shape
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             3632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.732
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49875
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64455
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.529
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7435
_reflns_number_gt                5641
_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 1.171.39.35c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0700P)²+11.7612P] 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         7435
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.55713(2) 0.70313(2) 0.65035(2) 0.05181(15) Uani 1 1 d . . . . .
P1 P 0.55865(7) 0.70401(5) 0.55145(4) 0.0465(3) Uani 1 1 d . . . . .
P2 P 0.70641(7) 0.68254(6) 0.69282(4) 0.0514(3) Uani 1 1 d . . . . .
S2 S 0.54408(9) 0.82150(7) 0.68459(5) 0.0699(4) Uani 1 1 d . . . . .
S1 S 0.47492(9) 0.61855(7) 0.69888(6) 0.0770(4) Uani 1 1 d . . . . .
O1 O 0.5232(3) 0.5577(2) 0.61602(15) 0.0877(11) Uani 1 1 d . . . . .
O3 O 0.4197(3) 0.79613(19) 0.62368(18) 0.0895(13) Uani 1 1 d . . . . .
C11 C 0.6539(3) 0.6698(2) 0.52494(16) 0.0540(10) Uani 1 1 d . . . . .
O2 O 0.4224(3) 0.4473(2) 0.6278(2) 0.1084(14) Uani 1 1 d . . . . .
C35 C 0.6961(3) 0.6826(2) 0.76189(16) 0.0566(11) Uani 1 1 d . . . . .
C23 C 0.5501(3) 0.7873(2) 0.52215(19) 0.0558(11) Uani 1 1 d . . . . .
C29 C 0.7834(3) 0.7465(2) 0.67804(16) 0.0565(10) Uani 1 1 d . . . . .
C17 C 0.4754(3) 0.6540(2) 0.52489(15) 0.0515(10) Uani 1 1 d . . . . .
O4 O 0.3532(3) 0.9239(2) 0.6295(2) 0.1150(16) Uani 1 1 d . . . . .
C18 C 0.4894(3) 0.6011(2) 0.49089(17) 0.0604(11) Uani 1 1 d . . . . .
H18 H 0.542725 0.592413 0.479537 0.072 Uiso 1 1 calc R U . . .
C2 C 0.4282(3) 0.4961(3) 0.6648(2) 0.0653(12) Uani 1 1 d . . . . .
C41 C 0.7598(3) 0.6037(2) 0.67901(16) 0.0588(11) Uani 1 1 d . . . . .
C36 C 0.6259(3) 0.7091(2) 0.78462(18) 0.0659(13) Uani 1 1 d . . . . .
H36 H 0.584472 0.727711 0.764618 0.079 Uiso 1 1 calc R U . . .
C7 C 0.4193(3) 0.9047(3) 0.65995(19) 0.0669(12) Uani 1 1 d . . . . .
C1 C 0.4791(3) 0.5550(2) 0.65381(18) 0.0608(11) Uani 1 1 d . . . . .
C12 C 0.6912(3) 0.6167(2) 0.54995(18) 0.0632(12) Uani 1 1 d . . . . .
H12 H 0.666400 0.598438 0.578670 0.076 Uiso 1 1 calc R U . . .
C6 C 0.4537(3) 0.8373(3) 0.65158(18) 0.0621(12) Uani 1 1 d . . . . .
C30 C 0.7935(3) 0.7629(3) 0.62705(19) 0.0718(13) Uani 1 1 d . . . . .
H30 H 0.759057 0.743407 0.602886 0.086 Uiso 1 1 calc R U . . .
C40 C 0.7578(3) 0.6553(3) 0.79235(17) 0.0697(13) Uani 1 1 d . . . . .
H40 H 0.805156 0.637387 0.777580 0.084 Uiso 1 1 calc R U . . .
C22 C 0.3957(3) 0.6649(3) 0.54188(19) 0.0728(14) Uani 1 1 d . . . . .
H22 H 0.385291 0.699038 0.565180 0.087 Uiso 1 1 calc R U . . .
C24 C 0.5047(4) 0.7976(3) 0.4777(2) 0.0718(14) Uani 1 1 d . . . . .
H24 H 0.475556 0.762127 0.463162 0.086 Uiso 1 1 calc R U . . .
C19 C 0.4246(4) 0.5616(3) 0.4740(2) 0.0760(15) Uani 1 1 d . . . . .
H19 H 0.434182 0.527002 0.450912 0.091 Uiso 1 1 calc R U . . .
C37 C 0.6172(4) 0.7080(3) 0.8370(2) 0.0810(16) Uani 1 1 d . . . . .
H37 H 0.569779 0.725456 0.852076 0.097 Uiso 1 1 calc R U . . .
C42 C 0.8428(4) 0.6004(3) 0.6674(2) 0.0780(15) Uani 1 1 d . . . . .
H42 H 0.874568 0.639523 0.667329 0.094 Uiso 1 1 calc R U . . .
C8 C 0.4392(4) 0.9548(3) 0.6918(2) 0.0792(16) Uani 1 1 d . . . . .
H8 H 0.481793 0.955110 0.715460 0.095 Uiso 1 1 calc R U . . .
C20 C 0.3463(4) 0.5737(3) 0.4913(2) 0.0821(16) Uani 1 1 d . . . . .
H20 H 0.302659 0.546738 0.480580 0.099 Uiso 1 1 calc R U . . .
C28 C 0.5927(4) 0.8407(2) 0.5435(2) 0.0775(14) Uani 1 1 d . . . . .
H28 H 0.622987 0.834773 0.573129 0.093 Uiso 1 1 calc R U . . .
C16 C 0.6911(4) 0.6955(3) 0.4818(2) 0.0775(15) Uani 1 1 d . . . . .
H16 H 0.666686 0.731352 0.464705 0.093 Uiso 1 1 calc R U . . .
C34 C 0.8342(4) 0.7769(3) 0.7132(2) 0.0865(17) Uani 1 1 d . . . . .
H34 H 0.828185 0.767411 0.747567 0.104 Uiso 1 1 calc R U . . .
C31 C 0.8532(4) 0.8072(3) 0.6121(3) 0.0908(18) Uani 1 1 d . . . . .
H31 H 0.859967 0.816649 0.577805 0.109 Uiso 1 1 calc R U . . .
C46 C 0.7131(4) 0.5449(3) 0.6801(2) 0.0835(16) Uani 1 1 d . . . . .
H46 H 0.657324 0.546373 0.688461 0.100 Uiso 1 1 calc R U . . .
C21 C 0.3322(4) 0.6259(3) 0.5247(2) 0.0882(18) Uani 1 1 d . . . . .
H21 H 0.278600 0.634615 0.535684 0.106 Uiso 1 1 calc R U . . .
C39 C 0.7490(4) 0.6549(3) 0.84483(19) 0.0812(16) Uani 1 1 d . . . . .
H39 H 0.790470 0.636891 0.865128 0.097 Uiso 1 1 calc R U . . .
C38 C 0.6792(4) 0.6811(3) 0.8666(2) 0.0830(16) Uani 1 1 d . . . . .
H38 H 0.673496 0.680605 0.901724 0.100 Uiso 1 1 calc R U . . .
C14 C 0.8010(3) 0.6169(3) 0.4892(2) 0.0842(17) Uani 1 1 d . . . . .
H14 H 0.850602 0.599344 0.477169 0.101 Uiso 1 1 calc R U . . .
C13 C 0.7648(4) 0.5905(3) 0.5327(2) 0.0782(15) Uani 1 1 d . . . . .
H13 H 0.790140 0.555353 0.550109 0.094 Uiso 1 1 calc R U . . .
C25 C 0.5032(4) 0.8610(3) 0.4554(2) 0.0923(18) Uani 1 1 d . . . . .
H25 H 0.472417 0.868200 0.426142 0.111 Uiso 1 1 calc R U . . .
C3 C 0.3847(4) 0.4779(3) 0.7061(2) 0.0948(19) Uani 1 1 d . . . . .
H3 H 0.379350 0.501983 0.736128 0.114 Uiso 1 1 calc R U . . .
C15 C 0.7635(4) 0.6688(3) 0.4641(2) 0.0891(17) Uani 1 1 d . . . . .
H15 H 0.787337 0.686131 0.434728 0.107 Uiso 1 1 calc R U . . .
C26 C 0.5469(4) 0.9129(3) 0.4765(3) 0.096(2) Uani 1 1 d . . . . .
H26 H 0.547376 0.954981 0.460932 0.115 Uiso 1 1 calc R U . . .
C43 C 0.8789(5) 0.5392(4) 0.6558(2) 0.107(2) Uani 1 1 d . . . . .
H43 H 0.934788 0.537220 0.647615 0.129 Uiso 1 1 calc R U . . .
C44 C 0.8333(7) 0.4823(4) 0.6565(3) 0.117(3) Uani 1 1 d . . . . .
H44 H 0.858211 0.441400 0.648536 0.140 Uiso 1 1 calc R U . . .
C27 C 0.5894(5) 0.9032(3) 0.5199(3) 0.099(2) Uani 1 1 d . . . . .
H27 H 0.617281 0.939310 0.534450 0.119 Uiso 1 1 calc R U . . .
C45 C 0.7511(6) 0.4836(3) 0.6685(3) 0.112(2) Uani 1 1 d . . . . .
H45 H 0.720645 0.443833 0.668988 0.134 Uiso 1 1 calc R U . . .
C33 C 0.8948(5) 0.8222(4) 0.6969(3) 0.110(2) Uani 1 1 d . . . . .
H33 H 0.930014 0.842196 0.720370 0.132 Uiso 1 1 calc R U . . .
C9 C 0.3815(5) 1.0078(3) 0.6818(3) 0.100(2) Uani 1 1 d . . . . .
H9 H 0.378127 1.048787 0.698792 0.120 Uiso 1 1 calc R U . . .
C32 C 0.9024(4) 0.8373(3) 0.6464(3) 0.098(2) Uani 1 1 d . . . . .
H32 H 0.941751 0.868479 0.635840 0.118 Uiso 1 1 calc R U . . .
C5 C 0.3721(6) 0.3985(4) 0.6490(4) 0.126(3) Uani 1 1 d . . . . .
H5 H 0.357039 0.358963 0.632501 0.151 Uiso 1 1 calc R U . . .
C10 C 0.3344(5) 0.9882(4) 0.6445(4) 0.125(3) Uani 1 1 d . . . . .
H10 H 0.293270 1.014496 0.629845 0.150 Uiso 1 1 calc R U . . .
C4 C 0.3485(6) 0.4141(4) 0.6945(4) 0.125(3) Uani 1 1 d . . . . .
H4 H 0.314464 0.388647 0.715586 0.149 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 S1 2.4944(14) . ?
Cd1 S2 2.5248(13) . ?
Cd1 P1 2.6069(11) . ?
Cd1 P2 2.6930(12) . ?
P1 C17 1.813(4) . ?
P1 C11 1.823(4) . ?
P1 C23 1.830(4) . ?
P2 C29 1.820(5) . ?
P2 C41 1.824(5) . ?
P2 C35 1.828(4) . ?
S2 C6 1.730(5) . ?
S1 C1 1.734(5) . ?
O1 C1 1.227(6) . ?
O3 C6 1.229(6) . ?
C11 C12 1.382(6) . ?
C11 C16 1.385(7) . ?
O2 C2 1.378(7) . ?
O2 C5 1.382(9) . ?
C35 C36 1.387(7) . ?
C35 C40 1.390(7) . ?
C23 C28 1.382(7) . ?
C23 C24 1.397(7) . ?
C29 C34 1.379(7) . ?
C29 C30 1.392(7) . ?
C17 C22 1.383(7) . ?
C17 C18 1.399(6) . ?
O4 C10 1.369(8) . ?
O4 C7 1.390(7) . ?
C18 C19 1.383(7) . ?
C18 H18 0.9300 . ?
C2 C3 1.345(8) . ?
C2 C1 1.457(7) . ?
C41 C42 1.379(7) . ?
C41 C46 1.389(7) . ?
C36 C37 1.389(7) . ?
C36 H36 0.9300 . ?
C7 C8 1.340(7) . ?
C7 C6 1.465(7) . ?
C12 C13 1.375(7) . ?
C12 H12 0.9300 . ?
C30 C31 1.364(8) . ?
C30 H30 0.9300 . ?
C40 C39 1.391(7) . ?
C40 H40 0.9300 . ?
C22 C21 1.364(7) . ?
C22 H22 0.9300 . ?
C24 C25 1.389(7) . ?
C24 H24 0.9300 . ?
C19 C20 1.367(8) . ?
C19 H19 0.9300 . ?
C37 C38 1.378(9) . ?
C37 H37 0.9300 . ?
C42 C43 1.382(9) . ?
C42 H42 0.9300 . ?
C8 C9 1.431(9) . ?
C8 H8 0.9300 . ?
C20 C21 1.378(8) . ?
C20 H20 0.9300 . ?
C28 C27 1.388(8) . ?
C28 H28 0.9300 . ?
C16 C15 1.367(8) . ?
C16 H16 0.9300 . ?
C34 C33 1.398(8) . ?
C34 H34 0.9300 . ?
C31 C32 1.345(9) . ?
C31 H31 0.9300 . ?
C46 C45 1.397(9) . ?
C46 H46 0.9300 . ?
C21 H21 0.9300 . ?
C39 C38 1.369(8) . ?
C39 H39 0.9300 . ?
C38 H38 0.9300 . ?
C14 C15 1.366(8) . ?
C14 C13 1.393(8) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C25 C26 1.368(9) . ?
C25 H25 0.9300 . ?
C3 C4 1.427(9) . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C26 C27 1.348(10) . ?
C26 H26 0.9300 . ?
C43 C44 1.349(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.367(11) . ?
C44 H44 0.9300 . ?
C27 H27 0.9300 . ?
C45 H45 0.9300 . ?
C33 C32 1.369(9) . ?
C33 H33 0.9300 . ?
C9 C10 1.303(10) . ?
C9 H9 0.9300 . ?
C32 H32 0.9300 . ?
C5 C4 1.297(11) . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
C4 H4 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
S1 Cd1 S2 113.44(5) . . ?
S1 Cd1 P1 121.49(4) . . ?
S2 Cd1 P1 110.61(4) . . ?
S1 Cd1 P2 99.38(5) . . ?
S2 Cd1 P2 93.88(4) . . ?
P1 Cd1 P2 114.09(4) . . ?
C17 P1 C11 106.0(2) . . ?
C17 P1 C23 106.0(2) . . ?
C11 P1 C23 103.8(2) . . ?
C17 P1 Cd1 112.06(14) . . ?
C11 P1 Cd1 112.88(14) . . ?
C23 P1 Cd1 115.30(16) . . ?
C29 P2 C41 103.4(2) . . ?
C29 P2 C35 106.0(2) . . ?
C41 P2 C35 104.0(2) . . ?
C29 P2 Cd1 114.77(15) . . ?
C41 P2 Cd1 118.16(16) . . ?
C35 P2 Cd1 109.39(16) . . ?
C6 S2 Cd1 93.40(17) . . ?
C1 S1 Cd1 96.75(17) . . ?
C12 C11 C16 118.9(4) . . ?
C12 C11 P1 118.1(3) . . ?
C16 C11 P1 123.0(4) . . ?
C2 O2 C5 104.2(6) . . ?
C36 C35 C40 119.1(4) . . ?
C36 C35 P2 120.3(4) . . ?
C40 C35 P2 120.6(4) . . ?
C28 C23 C24 119.4(5) . . ?
C28 C23 P1 118.8(4) . . ?
C24 C23 P1 121.7(4) . . ?
C34 C29 C30 118.5(4) . . ?
C34 C29 P2 124.7(4) . . ?
C30 C29 P2 116.7(3) . . ?
C22 C17 C18 118.3(4) . . ?
C22 C17 P1 118.9(3) . . ?
C18 C17 P1 122.6(4) . . ?
C10 O4 C7 105.0(5) . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C3 C2 O2 110.3(5) . . ?
C3 C2 C1 132.2(5) . . ?
O2 C2 C1 117.4(5) . . ?
C42 C41 C46 119.7(5) . . ?
C42 C41 P2 123.1(4) . . ?
C46 C41 P2 117.3(4) . . ?
C35 C36 C37 120.5(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C8 C7 O4 110.0(5) . . ?
C8 C7 C6 132.9(5) . . ?
O4 C7 C6 117.1(5) . . ?
O1 C1 C2 121.7(5) . . ?
O1 C1 S1 123.2(4) . . ?
C2 C1 S1 115.1(4) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
O3 C6 C7 121.7(5) . . ?
O3 C6 S2 124.0(4) . . ?
C7 C6 S2 114.2(4) . . ?
C31 C30 C29 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C35 C40 C39 120.2(5) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C21 C22 C17 120.5(5) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C38 C37 C36 119.6(6) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C41 C42 C43 120.1(6) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C7 C8 C9 105.9(6) . . ?
C7 C8 H8 127.1 . . ?
C9 C8 H8 127.1 . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C23 C28 C27 118.9(6) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C15 C16 C11 120.7(5) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C29 C34 C33 119.5(5) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C32 C31 C30 120.8(6) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C41 C46 C45 119.2(7) . . ?
C41 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C38 C39 C40 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C2 C3 C4 106.4(6) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
C14 C15 C16 120.5(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C44 C43 C42 120.1(7) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 121.3(7) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C26 C27 C28 121.9(6) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C44 C45 C46 119.6(7) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C10 C9 C8 107.5(6) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
C31 C32 C33 120.2(6) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C4 C5 O2 112.4(7) . . ?
C4 C5 H5 123.8 . . ?
O2 C5 H5 123.8 . . ?
C9 C10 O4 111.5(6) . . ?
C9 C10 H10 124.3 . . ?
O4 C10 H10 124.3 . . ?
C5 C4 C3 106.6(7) . . ?
C5 C4 H4 126.7 . . ?
C3 C4 H4 126.7 . . ?

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
C17 P1 C11 C12 -87.4(4) . . . . ?
C23 P1 C11 C12 161.1(4) . . . . ?
Cd1 P1 C11 C12 35.6(4) . . . . ?
C17 P1 C11 C16 94.1(4) . . . . ?
C23 P1 C11 C16 -17.3(5) . . . . ?
Cd1 P1 C11 C16 -142.9(4) . . . . ?
C29 P2 C35 C36 107.4(4) . . . . ?
C41 P2 C35 C36 -143.9(4) . . . . ?
Cd1 P2 C35 C36 -16.8(4) . . . . ?
C29 P2 C35 C40 -73.3(4) . . . . ?
C41 P2 C35 C40 35.3(5) . . . . ?
Cd1 P2 C35 C40 162.4(4) . . . . ?
C17 P1 C23 C28 165.0(4) . . . . ?
C11 P1 C23 C28 -83.6(4) . . . . ?
Cd1 P1 C23 C28 40.4(4) . . . . ?
C17 P1 C23 C24 -17.8(5) . . . . ?
C11 P1 C23 C24 93.6(4) . . . . ?
Cd1 P1 C23 C24 -142.4(4) . . . . ?
C41 P2 C29 C34 -96.9(5) . . . . ?
C35 P2 C29 C34 12.2(5) . . . . ?
Cd1 P2 C29 C34 133.0(5) . . . . ?
C41 P2 C29 C30 80.0(4) . . . . ?
C35 P2 C29 C30 -170.9(4) . . . . ?
Cd1 P2 C29 C30 -50.1(4) . . . . ?
C11 P1 C17 C22 174.4(4) . . . . ?
C23 P1 C17 C22 -75.7(4) . . . . ?
Cd1 P1 C17 C22 50.8(4) . . . . ?
C11 P1 C17 C18 -0.3(4) . . . . ?
C23 P1 C17 C18 109.6(4) . . . . ?
Cd1 P1 C17 C18 -123.9(3) . . . . ?
C22 C17 C18 C19 1.3(7) . . . . ?
P1 C17 C18 C19 176.0(4) . . . . ?
C5 O2 C2 C3 0.4(7) . . . . ?
C5 O2 C2 C1 179.2(6) . . . . ?
C29 P2 C41 C42 7.9(5) . . . . ?
C35 P2 C41 C42 -102.7(4) . . . . ?
Cd1 P2 C41 C42 135.9(4) . . . . ?
C29 P2 C41 C46 -171.6(4) . . . . ?
C35 P2 C41 C46 77.9(4) . . . . ?
Cd1 P2 C41 C46 -43.6(4) . . . . ?
C40 C35 C36 C37 -0.5(8) . . . . ?
P2 C35 C36 C37 178.8(4) . . . . ?
C10 O4 C7 C8 0.2(8) . . . . ?
C10 O4 C7 C6 -179.1(6) . . . . ?
C3 C2 C1 O1 169.6(6) . . . . ?
O2 C2 C1 O1 -8.9(8) . . . . ?
C3 C2 C1 S1 -8.2(8) . . . . ?
O2 C2 C1 S1 173.3(4) . . . . ?
Cd1 S1 C1 O1 9.3(5) . . . . ?
Cd1 S1 C1 C2 -172.9(3) . . . . ?
C16 C11 C12 C13 1.0(7) . . . . ?
P1 C11 C12 C13 -177.5(4) . . . . ?
C8 C7 C6 O3 171.9(6) . . . . ?
O4 C7 C6 O3 -9.0(8) . . . . ?
C8 C7 C6 S2 -7.5(8) . . . . ?
O4 C7 C6 S2 171.7(4) . . . . ?
Cd1 S2 C6 O3 0.4(5) . . . . ?
Cd1 S2 C6 C7 179.7(4) . . . . ?
C34 C29 C30 C31 1.2(8) . . . . ?
P2 C29 C30 C31 -175.9(5) . . . . ?
C36 C35 C40 C39 0.0(8) . . . . ?
P2 C35 C40 C39 -179.3(4) . . . . ?
C18 C17 C22 C21 -1.7(8) . . . . ?
P1 C17 C22 C21 -176.6(5) . . . . ?
C28 C23 C24 C25 0.4(8) . . . . ?
P1 C23 C24 C25 -176.9(4) . . . . ?
C17 C18 C19 C20 -1.1(8) . . . . ?
C35 C36 C37 C38 0.7(9) . . . . ?
C46 C41 C42 C43 1.4(8) . . . . ?
P2 C41 C42 C43 -178.1(4) . . . . ?
O4 C7 C8 C9 1.4(7) . . . . ?
C6 C7 C8 C9 -179.5(6) . . . . ?
C18 C19 C20 C21 1.3(9) . . . . ?
C24 C23 C28 C27 -0.3(8) . . . . ?
P1 C23 C28 C27 177.0(5) . . . . ?
C12 C11 C16 C15 0.2(8) . . . . ?
P1 C11 C16 C15 178.6(5) . . . . ?
C30 C29 C34 C33 -1.0(9) . . . . ?
P2 C29 C34 C33 175.8(6) . . . . ?
C29 C30 C31 C32 -1.7(10) . . . . ?
C42 C41 C46 C45 -1.1(8) . . . . ?
P2 C41 C46 C45 178.4(5) . . . . ?
C17 C22 C21 C20 1.9(10) . . . . ?
C19 C20 C21 C22 -1.7(10) . . . . ?
C35 C40 C39 C38 0.3(9) . . . . ?
C40 C39 C38 C37 -0.1(9) . . . . ?
C36 C37 C38 C39 -0.4(9) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
C15 C14 C13 C12 0.4(8) . . . . ?
C23 C24 C25 C26 0.9(9) . . . . ?
O2 C2 C3 C4 -0.5(8) . . . . ?
C1 C2 C3 C4 -179.1(6) . . . . ?
C13 C14 C15 C16 0.8(9) . . . . ?
C11 C16 C15 C14 -1.1(10) . . . . ?
C24 C25 C26 C27 -2.2(10) . . . . ?
C41 C42 C43 C44 -0.8(9) . . . . ?
C42 C43 C44 C45 -0.2(11) . . . . ?
C25 C26 C27 C28 2.2(11) . . . . ?
C23 C28 C27 C26 -1.0(10) . . . . ?
C43 C44 C45 C46 0.4(11) . . . . ?
C41 C46 C45 C44 0.2(10) . . . . ?
C29 C34 C33 C32 1.4(12) . . . . ?
C7 C8 C9 C10 -2.6(9) . . . . ?
C30 C31 C32 C33 2.0(12) . . . . ?
C34 C33 C32 C31 -1.9(13) . . . . ?
C2 O2 C5 C4 -0.1(10) . . . . ?
C8 C9 C10 O4 2.9(10) . . . . ?
C7 O4 C10 C9 -2.0(10) . . . . ?
O2 C5 C4 C3 -0.2(11) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C36 H36 S2 0.93 2.89 3.699(5) 146.5 . yes
C12 H12 O1 0.93 2.64 3.434(6) 143.2 . yes
C40 H40 S1 0.93 2.84 3.595(6) 139.0 6_657 yes
C22 H22 O3 0.93 2.53 3.403(6) 156.6 . yes

_refine_diff_density_max         1.636
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_ups3754_bhu_fk52_0m
_database_code_depnum_ccdc_archive 'CCDC 2212614'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H54.30 Cd2 Na2 O14 P2 S6, 0.3(C H4 O)'
_chemical_formula_sum            'C68.30 H55.50 Cd2 Na2 O14.30 P2 S6'
_chemical_formula_weight         1630.13
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.359(3)
_cell_length_b                   10.818(4)
_cell_length_c                   18.626(6)
_cell_angle_alpha                86.810(16)
_cell_angle_beta                 81.612(17)
_cell_angle_gamma                64.754(15)
_cell_volume                     1867.6(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.450
_cell_measurement_theta_min      2.319
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0616 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.8794.
The λ/2 correction factor is 0.0015.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-shape
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25875
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.105
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6169
_reflns_number_total             7612
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.698
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7612
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+1.2552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C34-O7
 1.8 with sigma of 0.02
 O7-H7
 0.85 with sigma of 0.01
 O3-C12
 1.5 with sigma of 0.02
 C34-Na1
 4.5 with sigma of 0.04
 C34-H7
 1.903571 with sigma of 0.02
 Na1-H7
 2.83835 with sigma of 0.02
 C3-C35 \\sim C3A-C35
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C35-O2 \\sim C35-O2A
 with sigma of 0.02
 O2-C5 \\sim O2A-C5A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C35-C4 \\sim C35-C4A
 with sigma of 0.04
 C35-C5 \\sim C35-C5A
 with sigma of 0.04
 O2-C4 \\sim O2A-C4A
 with sigma of 0.04
 C2-C13B \\sim C14B-C36B
 with sigma of 0.02
 C2-O13A \\sim C14A-C36A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(P1) = Uanis(Cd1)
4. Rigid body (RIGU) restrains
 C3, O2, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3A, O2A, C4A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C3A)=Sof(H3A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(O2A)=Sof(O15B)=
 Sof(C13B)=Sof(H13B)=1-FVAR(1)
 Sof(C3)=Sof(H3)=Sof(O2)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C15A)=Sof(H15A)=
 Sof(O13A)=FVAR(1)
 Fixed Sof: H34A(0.15) C14B(0.5) H14B(0.5) C36B(0.5) H36B(0.5) C36A(0.5)
 H36A(0.5) C14A(0.5) H14A(0.5) O3(0.15) H3B(0.15) C12(0.15) H12A(0.15)
 H12B(0.15) H12C(0.15)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C28(H28), C23(H23), C29(H29), C21(H21), C33(H33), C24(H24), C25(H25),
 C26(H26), C30(H30), C32(H32), C17(H17), C20(H20), C31(H31), C18(H18), C19(H19),
  C8(H8), C10(H10), C9(H9), C4(H4), C5(H5), C3A(H3A), C5A(H5A), C4A(H4A),
 C14B(H14B), C36B(H36B), C13B(H13B), C15A(H15A), C36A(H36A), C14A(H14A)
6.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C12(H12A,H12B,H12C)
6.c Idealised tetrahedral OH refined as rotating group:
 O3(H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.52382(3) 0.62201(2) 0.25854(2) 0.05352(9) Uani 1 1 d . . . . .
P1 P 0.51046(9) 0.79886(8) 0.14463(4) 0.05352(9) Uani 1 1 d . . . . .
S2 S 0.58323(13) 0.76601(10) 0.33785(5) 0.0712(3) Uani 1 1 d . . . . .
S1 S 0.73889(11) 0.41992(9) 0.19038(6) 0.0729(3) Uani 1 1 d . . . . .
S3 S 0.28108(11) 0.62887(11) 0.24799(6) 0.0768(3) Uani 1 1 d . . . . .
Na1 Na 0.53234(16) 0.40603(15) 0.42485(7) 0.0671(4) Uani 1 1 d D . . . .
O8 O 0.5572(3) 0.6044(3) 0.44514(12) 0.0685(6) Uani 1 1 d . . . . .
O4 O 0.5775(3) 0.7534(3) 0.54964(13) 0.0832(8) Uani 1 1 d . . . . .
O5 O 0.3141(3) 0.5637(3) 0.38444(15) 0.0853(8) Uani 1 1 d . . . . .
O1 O 0.6144(3) 0.3519(3) 0.30698(15) 0.0951(9) Uani 1 1 d . . . . .
C22 C 0.3896(3) 0.8027(3) 0.08151(15) 0.0484(7) Uani 1 1 d . . . . .
C27 C 0.6840(3) 0.7510(3) 0.08744(17) 0.0510(7) Uani 1 1 d . . . . .
C3 C 0.924(3) 0.088(3) 0.195(2) 0.081(5) Uani 0.557(16) 1 d D . P A 1
H3 H 0.979376 0.119977 0.163028 0.097 Uiso 0.557(16) 1 calc R U P A 1
C28 C 0.7014(4) 0.7402(3) 0.01197(18) 0.0591(8) Uani 1 1 d . . . . .
H28 H 0.621238 0.762084 -0.011571 0.071 Uiso 1 1 calc R U . . .
C16 C 0.4490(4) 0.9784(3) 0.16905(16) 0.0526(7) Uani 1 1 d . . . . .
C23 C 0.2973(3) 0.9228(3) 0.05067(17) 0.0561(8) Uani 1 1 d . . . . .
H23 H 0.292471 1.006670 0.063603 0.067 Uiso 1 1 calc R U . . .
C29 C 0.8369(4) 0.6972(4) -0.0283(2) 0.0730(10) Uani 1 1 d . . . . .
H29 H 0.847057 0.690272 -0.078526 0.088 Uiso 1 1 calc R U . . .
C35 C 0.7966(4) 0.1631(4) 0.2431(2) 0.0698(10) Uani 1 1 d D . . . .
C21 C 0.5247(4) 1.0554(4) 0.14453(19) 0.0645(9) Uani 1 1 d . . . . .
H21 H 0.612454 1.015037 0.114810 0.077 Uiso 1 1 calc R U . . .
O2 O 0.7619(18) 0.0812(15) 0.2873(10) 0.118(6) Uani 0.557(16) 1 d D . P A 1
C7 C 0.6168(4) 0.7752(4) 0.47811(18) 0.0615(8) Uani 1 1 d . . . . .
C33 C 0.3921(4) 0.6783(3) 0.06279(19) 0.0603(8) Uani 1 1 d . . . . .
H33 H 0.449965 0.597798 0.084343 0.072 Uiso 1 1 calc R U . . .
C24 C 0.2129(4) 0.9170(4) 0.0007(2) 0.0698(10) Uani 1 1 d . . . . .
H24 H 0.151782 0.997119 -0.019875 0.084 Uiso 1 1 calc R U . . .
C25 C 0.2191(4) 0.7947(5) -0.0183(2) 0.0734(10) Uani 1 1 d . . . . .
H25 H 0.162606 0.791747 -0.052044 0.088 Uiso 1 1 calc R U . . .
C26 C 0.3084(4) 0.6753(4) 0.0122(2) 0.0736(10) Uani 1 1 d . . . . .
H26 H 0.312334 0.592177 -0.001317 0.088 Uiso 1 1 calc R U . . .
C6 C 0.5839(4) 0.7017(3) 0.42497(16) 0.0532(7) Uani 1 1 d . . . . .
C30 C 0.9556(4) 0.6650(4) 0.0057(3) 0.0784(11) Uani 1 1 d . . . . .
H30 H 1.046424 0.635769 -0.021374 0.094 Uiso 1 1 calc R U . . .
C11 C 0.2443(4) 0.5751(3) 0.33454(19) 0.0607(8) Uani 1 1 d . . . . .
C32 C 0.8060(4) 0.7170(4) 0.1210(2) 0.0683(9) Uani 1 1 d . . . . .
H32 H 0.797610 0.721684 0.171285 0.082 Uiso 1 1 calc R U . . .
C17 C 0.3197(4) 1.0399(4) 0.2143(2) 0.0720(10) Uani 1 1 d . . . . .
H17 H 0.269423 0.988795 0.232535 0.086 Uiso 1 1 calc R U . . .
C20 C 0.4707(5) 1.1915(4) 0.1639(2) 0.0810(11) Uani 1 1 d . . . . .
H20 H 0.522807 1.241819 0.147619 0.097 Uiso 1 1 calc R U . . .
C31 C 0.9404(4) 0.6760(4) 0.0795(3) 0.0826(12) Uani 1 1 d . . . . .
H31 H 1.021143 0.655777 0.102257 0.099 Uiso 1 1 calc R U . . .
C18 C 0.2645(5) 1.1775(5) 0.2328(2) 0.0908(13) Uani 1 1 d . . . . .
H18 H 0.176564 1.218914 0.262257 0.109 Uiso 1 1 calc R U . . .
C19 C 0.3412(6) 1.2525(4) 0.2069(2) 0.0888(13) Uani 1 1 d . . . . .
H19 H 0.304555 1.344658 0.218910 0.107 Uiso 1 1 calc R U . . .
C1 C 0.7084(4) 0.3105(4) 0.25374(18) 0.0638(9) Uani 1 1 d . . . . .
C8 C 0.6794(6) 0.8613(5) 0.4753(3) 0.0943(14) Uani 1 1 d . . . . .
H8 H 0.716407 0.893408 0.433688 0.113 Uiso 1 1 calc R U . . .
C10 C 0.6165(6) 0.8285(5) 0.5907(3) 0.1022(16) Uani 1 1 d . . . . .
H10 H 0.601410 0.832565 0.641152 0.123 Uiso 1 1 calc R U . . .
C9 C 0.6784(6) 0.8943(6) 0.5487(3) 0.1114(18) Uani 1 1 d . . . . .
H9 H 0.715106 0.951950 0.563756 0.134 Uiso 1 1 calc R U . . .
C4 C 0.945(3) -0.050(2) 0.2089(15) 0.106(6) Uani 0.557(16) 1 d D . P A 1
H4 H 1.017910 -0.127280 0.185310 0.127 Uiso 0.557(16) 1 calc R U P A 1
C5 C 0.842(2) -0.0504(19) 0.2611(12) 0.106(5) Uani 0.557(16) 1 d D . P A 1
H5 H 0.827381 -0.126751 0.277238 0.127 Uiso 0.557(16) 1 calc R U P A 1
O7 O 0.7508(4) 0.2960(6) 0.4753(2) 0.1425(16) Uani 1 1 d D . . . .
H7 H 0.742(4) 0.319(5) 0.5201(13) 0.214 Uiso 1 1 d D U . . .
C34 C 0.8698(13) 0.1608(10) 0.4711(9) 0.276(6) Uani 1 1 d D U . . .
H34A H 0.951605 0.165504 0.487087 0.414 Uiso 0.15 1 calc R U P . .
H34B H 0.894366 0.128242 0.421880 0.414 Uiso 1 1 calc R U . . .
H34C H 0.841970 0.099341 0.501650 0.414 Uiso 1 1 calc R U . . .
C3A C 0.767(2) 0.055(2) 0.2772(15) 0.073(4) Uani 0.443(16) 1 d D . P A 2
H3A H 0.683566 0.058000 0.305385 0.088 Uiso 0.443(16) 1 calc R U P A 2
C5A C 0.975(3) -0.030(2) 0.2004(18) 0.093(6) Uani 0.443(16) 1 d D . P A 2
H5A H 1.058026 -0.089001 0.172390 0.111 Uiso 0.443(16) 1 calc R U P A 2
C4A C 0.901(2) -0.0616(19) 0.2560(16) 0.109(8) Uani 0.443(16) 1 d D . P A 2
H4A H 0.931219 -0.146532 0.278293 0.131 Uiso 0.443(16) 1 calc R U P A 2
O2A O 0.902(3) 0.111(2) 0.1920(17) 0.085(6) Uani 0.443(16) 1 d D . P A 2
O15B O 0.093(3) 0.472(2) 0.4099(11) 0.090(6) Uani 0.443(16) 1 d . . P A 2
C14B C -0.059(4) 0.508(3) 0.3189(15) 0.109(8) Uani 0.5 1 d D . P A 2
H14B H -0.134892 0.516383 0.294956 0.130 Uiso 0.5 1 calc R U P A 2
C36B C -0.036(2) 0.457(3) 0.3834(13) 0.109(11) Uani 0.5 1 d D . P A 2
H36B H -0.090643 0.416996 0.410522 0.130 Uiso 0.5 1 calc R U P A 2
C13B C 0.052(4) 0.548(4) 0.2915(18) 0.148(16) Uani 0.443(16) 1 d D . P A 2
H13B H 0.071121 0.575089 0.244435 0.177 Uiso 0.443(16) 1 calc R U P A 2
C2 C 0.1219(4) 0.5388(4) 0.3467(2) 0.0637(9) Uani 1 1 d D . . . .
C15A C 0.071(3) 0.518(3) 0.4131(13) 0.079(5) Uani 0.557(16) 1 d . . P A 1
H15A H 0.095908 0.537798 0.455435 0.094 Uiso 0.557(16) 1 calc R U P A 1
C36A C -0.020(3) 0.465(3) 0.4108(11) 0.102(7) Uani 0.5 1 d D . P A 1
H36A H -0.053269 0.425260 0.450386 0.123 Uiso 0.5 1 calc R U P A 1
C14A C -0.060(3) 0.474(2) 0.3448(10) 0.080(6) Uani 0.5 1 d D . P A 1
H14A H -0.126111 0.447976 0.329818 0.097 Uiso 0.5 1 calc R U P A 1
O13A O 0.0348(13) 0.5417(13) 0.2985(5) 0.076(4) Uani 0.557(16) 1 d D . P A 1
O3 O 0.809(3) 0.139(3) 0.5800(18) 0.141(11) Uani 0.15 1 d D . P . .
H3B H 0.733662 0.182096 0.606388 0.211 Uiso 0.15 1 calc R U P . .
C12 C 0.922(5) 0.057(5) 0.625(2) 0.17(2) Uani 0.15 1 d D . P . .
H12A H 1.004508 0.075978 0.611479 0.254 Uiso 0.15 1 calc R U P . .
H12B H 0.948344 -0.038262 0.617230 0.254 Uiso 0.15 1 calc R U P . .
H12C H 0.885686 0.079840 0.675113 0.254 Uiso 0.15 1 calc R U P . .


_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 P1 2.7546(11) . ?
Cd1 S2 2.5153(11) . ?
Cd1 S1 2.5853(13) . ?
Cd1 S3 2.5200(13) . ?
Cd1 Na1 3.7631(16) . ?
P1 C22 1.825(3) . ?
P1 C27 1.829(3) . ?
P1 C16 1.828(3) . ?
S2 C6 1.729(3) . ?
S1 C1 1.717(4) . ?
S3 C11 1.729(4) . ?
Na1 Na1 3.368(3) 2_666 ?
Na1 O8 2.478(3) 2_666 ?
Na1 O8 2.325(3) . ?
Na1 O4 2.433(3) 2_666 ?
Na1 O5 2.377(3) . ?
Na1 O1 2.249(3) . ?
Na1 O7 2.371(4) . ?
O8 C6 1.224(4) . ?
O4 C7 1.373(4) . ?
O4 C10 1.360(5) . ?
O5 C11 1.229(4) . ?
O1 C1 1.236(4) . ?
C22 C23 1.396(4) . ?
C22 C33 1.398(4) . ?
C27 C28 1.396(4) . ?
C27 C32 1.389(5) . ?
C3 H3 0.9300 . ?
C3 C35 1.42(3) . ?
C3 C4 1.43(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(5) . ?
C16 C21 1.389(5) . ?
C16 C17 1.386(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(6) . ?
C35 O2 1.303(16) . ?
C35 C1 1.468(5) . ?
C35 C3A 1.43(2) . ?
C35 O2A 1.29(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.381(5) . ?
O2 C5 1.381(17) . ?
C7 C6 1.465(4) . ?
C7 C8 1.338(5) . ?
C33 H33 0.9300 . ?
C33 C26 1.380(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(6) . ?
C26 H26 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.367(6) . ?
C11 C2 1.464(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.390(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.366(6) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.384(7) . ?
C19 H19 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.429(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.309(7) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.330(14) . ?
C5 H5 0.9300 . ?
O7 H7 0.865(10) . ?
O7 C34 1.453(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.44(2) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.313(16) . ?
C5A O2A 1.387(19) . ?
C4A H4A 0.9300 . ?
O15B C36B 1.57(3) . ?
O15B C2 1.41(2) . ?
C14B H14B 0.9300 . ?
C14B C36B 1.30(3) . ?
C14B C13B 1.41(5) . ?
C36B H36B 0.9300 . ?
C13B H13B 0.9300 . ?
C13B C2 1.32(3) . ?
C2 C15A 1.32(3) . ?
C2 O13A 1.354(9) . ?
C15A H15A 0.9300 . ?
C15A C36A 1.29(4) . ?
C36A H36A 0.9300 . ?
C36A C14A 1.338(19) . ?
C14A H14A 0.9300 . ?
C14A O13A 1.59(3) . ?
O3 H3B 0.8200 . ?
O3 C12 1.470(19) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
P1 Cd1 Na1 175.11(3) . . ?
S2 Cd1 P1 90.63(4) . . ?
S2 Cd1 S1 116.75(4) . . ?
S2 Cd1 S3 128.47(4) . . ?
S2 Cd1 Na1 85.09(4) . . ?
S1 Cd1 P1 93.15(4) . . ?
S1 Cd1 Na1 90.90(4) . . ?
S3 Cd1 P1 93.28(3) . . ?
S3 Cd1 S1 114.29(4) . . ?
S3 Cd1 Na1 87.56(4) . . ?
C22 P1 Cd1 113.51(10) . . ?
C22 P1 C27 103.76(14) . . ?
C22 P1 C16 103.94(14) . . ?
C27 P1 Cd1 112.54(10) . . ?
C16 P1 Cd1 116.05(10) . . ?
C16 P1 C27 105.89(15) . . ?
C6 S2 Cd1 108.36(11) . . ?
C1 S1 Cd1 89.21(12) . . ?
C11 S3 Cd1 98.50(13) . . ?
Na1 Na1 Cd1 109.96(6) 2_666 . ?
O8 Na1 Cd1 66.03(7) . . ?
O8 Na1 Cd1 147.70(8) 2_666 . ?
O8 Na1 Na1 47.36(7) . 2_666 ?
O8 Na1 Na1 43.65(6) 2_666 2_666 ?
O8 Na1 O8 91.01(9) . 2_666 ?
O8 Na1 O4 153.67(11) . 2_666 ?
O8 Na1 O5 82.67(11) . . ?
O8 Na1 O7 84.07(16) . . ?
O4 Na1 Cd1 127.73(7) 2_666 . ?
O4 Na1 Na1 108.74(9) 2_666 2_666 ?
O4 Na1 O8 66.16(8) 2_666 2_666 ?
O5 Na1 Cd1 57.26(8) . . ?
O5 Na1 Na1 91.73(10) . 2_666 ?
O5 Na1 O8 99.25(11) . 2_666 ?
O5 Na1 O4 88.07(12) . 2_666 ?
O1 Na1 Cd1 47.78(9) . . ?
O1 Na1 Na1 153.49(12) . 2_666 ?
O1 Na1 O8 106.25(12) . . ?
O1 Na1 O8 162.49(12) . 2_666 ?
O1 Na1 O4 97.60(12) . 2_666 ?
O1 Na1 O5 86.11(12) . . ?
O1 Na1 O7 100.09(15) . . ?
O7 Na1 Cd1 118.83(13) . . ?
O7 Na1 Na1 77.34(13) . 2_666 ?
O7 Na1 O8 78.41(13) . 2_666 ?
O7 Na1 O4 102.85(16) . 2_666 ?
O7 Na1 O5 166.50(17) . . ?
Na1 O8 Na1 88.99(9) . 2_666 ?
C6 O8 Na1 118.0(2) . 2_666 ?
C6 O8 Na1 152.9(2) . . ?
C7 O4 Na1 117.3(2) . 2_666 ?
C10 O4 Na1 135.0(3) . 2_666 ?
C10 O4 C7 107.6(3) . . ?
C11 O5 Na1 138.7(3) . . ?
C1 O1 Na1 154.7(3) . . ?
C23 C22 P1 123.3(2) . . ?
C23 C22 C33 119.0(3) . . ?
C33 C22 P1 117.7(2) . . ?
C28 C27 P1 123.3(2) . . ?
C32 C27 P1 118.3(3) . . ?
C32 C27 C28 118.2(3) . . ?
C35 C3 H3 128.6 . . ?
C35 C3 C4 102.9(18) . . ?
C4 C3 H3 128.6 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C21 C16 P1 123.5(3) . . ?
C17 C16 P1 117.7(3) . . ?
C17 C16 C21 118.8(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C3 C35 C1 132.2(12) . . ?
O2 C35 C3 110.4(11) . . ?
O2 C35 C1 117.3(8) . . ?
C3A C35 C1 127.1(10) . . ?
O2A C35 C1 124.2(10) . . ?
O2A C35 C3A 107.8(11) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C35 O2 C5 107.7(12) . . ?
O4 C7 C6 115.7(3) . . ?
C8 C7 O4 108.5(3) . . ?
C8 C7 C6 135.8(3) . . ?
C22 C33 H33 120.1 . . ?
C26 C33 C22 119.8(3) . . ?
C26 C33 H33 120.1 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C33 C26 H26 119.8 . . ?
C25 C26 C33 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
O8 C6 S2 126.0(2) . . ?
O8 C6 C7 119.0(3) . . ?
C7 C6 S2 115.0(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
O5 C11 S3 124.8(3) . . ?
O5 C11 C2 119.4(3) . . ?
C2 C11 S3 115.8(3) . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C31 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
O1 C1 S1 122.1(3) . . ?
O1 C1 C35 119.6(4) . . ?
C35 C1 S1 118.2(3) . . ?
C7 C8 H8 126.7 . . ?
C7 C8 C9 106.7(4) . . ?
C9 C8 H8 126.7 . . ?
O4 C10 H10 125.1 . . ?
C9 C10 O4 109.8(4) . . ?
C9 C10 H10 125.1 . . ?
C8 C9 H9 126.3 . . ?
C10 C9 C8 107.4(4) . . ?
C10 C9 H9 126.3 . . ?
C3 C4 H4 125.8 . . ?
C5 C4 C3 108.5(19) . . ?
C5 C4 H4 125.8 . . ?
O2 C5 H5 125.5 . . ?
C4 C5 O2 109.0(17) . . ?
C4 C5 H5 125.5 . . ?
Na1 O7 H7 112.5(16) . . ?
C34 O7 Na1 136.3(6) . . ?
C34 O7 H7 102.6(17) . . ?
O7 C34 H34A 109.5 . . ?
O7 C34 H34B 109.5 . . ?
O7 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C3A H3A 129.5 . . ?
C35 C3A C4A 101.0(16) . . ?
C4A C3A H3A 129.5 . . ?
C4A C5A H5A 126.9 . . ?
C4A C5A O2A 106.1(18) . . ?
O2A C5A H5A 126.9 . . ?
C3A C4A H4A 125.1 . . ?
C5A C4A C3A 109.8(19) . . ?
C5A C4A H4A 125.1 . . ?
C35 O2A C5A 111.0(17) . . ?
C2 O15B C36B 94.3(14) . . ?
C36B C14B H14B 125.8 . . ?
C36B C14B C13B 108(3) . . ?
C13B C14B H14B 125.8 . . ?
O15B C36B H36B 123.9 . . ?
C14B C36B O15B 112(2) . . ?
C14B C36B H36B 123.9 . . ?
C14B C13B H13B 127.3 . . ?
C2 C13B C14B 105(3) . . ?
C2 C13B H13B 127.3 . . ?
O15B C2 C11 122.4(10) . . ?
C13B C2 C11 118.0(18) . . ?
C13B C2 O15B 119(2) . . ?
C15A C2 C11 120.4(10) . . ?
C15A C2 O13A 110.9(11) . . ?
O13A C2 C11 127.9(7) . . ?
C2 C15A H15A 124.9 . . ?
C36A C15A C2 110.2(16) . . ?
C36A C15A H15A 124.9 . . ?
C15A C36A H36A 124.0 . . ?
C15A C36A C14A 112(3) . . ?
C14A C36A H36A 124.0 . . ?
C36A C14A H14A 128.7 . . ?
C36A C14A O13A 103(2) . . ?
O13A C14A H14A 128.7 . . ?
C2 O13A C14A 100.8(9) . . ?
C12 O3 H3B 109.5 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 P1 C22 C23 139.2(2) . . . . ?
Cd1 P1 C22 C33 -41.7(3) . . . . ?
Cd1 P1 C27 C28 130.2(2) . . . . ?
Cd1 P1 C27 C32 -46.5(3) . . . . ?
Cd1 P1 C16 C21 127.3(3) . . . . ?
Cd1 P1 C16 C17 -52.8(3) . . . . ?
Cd1 S2 C6 O8 -1.3(4) . . . . ?
Cd1 S2 C6 C7 -179.9(2) . . . . ?
Cd1 S1 C1 O1 -3.5(3) . . . . ?
Cd1 S1 C1 C35 175.7(3) . . . . ?
Cd1 S3 C11 O5 10.4(3) . . . . ?
Cd1 S3 C11 C2 -168.3(2) . . . . ?
P1 C22 C23 C24 177.3(3) . . . . ?
P1 C22 C33 C26 -176.5(3) . . . . ?
P1 C27 C28 C29 -176.9(3) . . . . ?
P1 C27 C32 C31 178.0(3) . . . . ?
P1 C16 C21 C20 178.7(3) . . . . ?
P1 C16 C17 C18 -177.7(3) . . . . ?
S3 C11 C2 O15B 169.2(11) . . . . ?
S3 C11 C2 C13B 0.9(19) . . . . ?
S3 C11 C2 C15A -169.1(13) . . . . ?
S3 C11 C2 O13A 0.3(8) . . . . ?
Na1 O8 C6 S2 -154.97(19) 2_666 . . . ?
Na1 O8 C6 S2 19.4(7) . . . . ?
Na1 O8 C6 C7 -162.1(4) . . . . ?
Na1 O8 C6 C7 23.6(4) 2_666 . . . ?
Na1 O4 C7 C6 1.6(4) 2_666 . . . ?
Na1 O4 C7 C8 -177.8(3) 2_666 . . . ?
Na1 O4 C10 C9 177.2(4) 2_666 . . . ?
Na1 O5 C11 S3 -80.0(5) . . . . ?
Na1 O5 C11 C2 98.7(4) . . . . ?
Na1 O1 C1 S1 -102.7(6) . . . . ?
Na1 O1 C1 C35 78.2(8) . . . . ?
O4 C7 C6 S2 161.7(3) . . . . ?
O4 C7 C6 O8 -17.0(5) . . . . ?
O4 C7 C8 C9 -0.1(5) . . . . ?
O4 C10 C9 C8 0.4(7) . . . . ?
O5 C11 C2 O15B -9.6(12) . . . . ?
O5 C11 C2 C13B -177.9(18) . . . . ?
O5 C11 C2 C15A 12.1(13) . . . . ?
O5 C11 C2 O13A -178.5(7) . . . . ?
C22 P1 C27 C28 7.1(3) . . . . ?
C22 P1 C27 C32 -169.6(3) . . . . ?
C22 P1 C16 C21 -107.3(3) . . . . ?
C22 P1 C16 C17 72.5(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C22 C33 C26 C25 -2.0(6) . . . . ?
C27 P1 C22 C23 -98.4(3) . . . . ?
C27 P1 C22 C33 80.7(3) . . . . ?
C27 P1 C16 C21 1.7(3) . . . . ?
C27 P1 C16 C17 -178.5(3) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C27 C32 C31 C30 -1.7(6) . . . . ?
C3 C35 O2 C5 -13(3) . . . . ?
C3 C35 C1 S1 12(3) . . . . ?
C3 C35 C1 O1 -169(3) . . . . ?
C3 C4 C5 O2 -6(3) . . . . ?
C28 C27 C32 C31 1.2(5) . . . . ?
C28 C29 C30 C31 -0.3(6) . . . . ?
C16 P1 C22 C23 12.2(3) . . . . ?
C16 P1 C22 C33 -168.7(2) . . . . ?
C16 P1 C27 C28 -102.0(3) . . . . ?
C16 P1 C27 C32 81.3(3) . . . . ?
C16 C21 C20 C19 -0.7(6) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C23 C22 C33 C26 2.7(5) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C35 C3 C4 C5 -2(4) . . . . ?
C35 O2 C5 C4 12(2) . . . . ?
C35 C3A C4A C5A -18(3) . . . . ?
C21 C16 C17 C18 2.2(5) . . . . ?
C21 C20 C19 C18 1.4(7) . . . . ?
O2 C35 C1 S1 -173.0(10) . . . . ?
O2 C35 C1 O1 6.3(11) . . . . ?
C7 O4 C10 C9 -0.5(6) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C33 C22 C23 C24 -1.8(5) . . . . ?
C24 C25 C26 C33 0.4(6) . . . . ?
C6 C7 C8 C9 -179.3(4) . . . . ?
C11 C2 C15A C36A -169.2(18) . . . . ?
C11 C2 O13A C14A 173.7(10) . . . . ?
C32 C27 C28 C29 -0.3(5) . . . . ?
C17 C16 C21 C20 -1.1(5) . . . . ?
C17 C18 C19 C20 -0.3(7) . . . . ?
C1 C35 O2 C5 170.7(12) . . . . ?
C1 C35 C3A C4A -169.9(14) . . . . ?
C1 C35 O2A C5A 174(2) . . . . ?
C8 C7 C6 S2 -19.2(6) . . . . ?
C8 C7 C6 O8 162.1(5) . . . . ?
C10 O4 C7 C6 179.8(4) . . . . ?
C10 O4 C7 C8 0.4(5) . . . . ?
C4 C3 C35 O2 10(4) . . . . ?
C4 C3 C35 C1 -175.1(15) . . . . ?
C3A C35 C1 S1 -162.8(13) . . . . ?
C3A C35 C1 O1 16.4(14) . . . . ?
C3A C35 O2A C5A -17(4) . . . . ?
C4A C5A O2A C35 5(4) . . . . ?
O2A C35 C1 S1 5(2) . . . . ?
O2A C35 C1 O1 -176(2) . . . . ?
O2A C35 C3A C4A 21(3) . . . . ?
O2A C5A C4A C3A 9(4) . . . . ?
C14B C13B C2 C11 -179.8(18) . . . . ?
C14B C13B C2 O15B 11(3) . . . . ?
C36B O15B C2 C11 -175.8(11) . . . . ?
C36B O15B C2 C13B -8(2) . . . . ?
C36B C14B C13B C2 -10(4) . . . . ?
C13B C14B C36B O15B 6(4) . . . . ?
C2 O15B C36B C14B 1(3) . . . . ?
C2 C15A C36A C14A -14(4) . . . . ?
C15A C2 O13A C14A -16.0(16) . . . . ?
C15A C36A C14A O13A 3(3) . . . . ?
C36A C14A O13A C2 8(2) . . . . ?
O13A C2 C15A C36A 20(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cd-pph3kk_autored
_database_code_depnum_ccdc_archive 'CCDC 2289986'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H48 Cd2 Na2 O12 P2 S6, C7 H8'
_chemical_formula_sum            'C73 H56 Cd2 Na2 O12 P2 S6'
_chemical_formula_weight         1650.25

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'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 '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                   10.3493(2)
_cell_length_b                   10.8393(2)
_cell_length_c                   18.5460(4)
_cell_angle_alpha                87.056(2)
_cell_angle_beta                 76.981(2)
_cell_angle_gamma                64.866(2)
_cell_volume                     1832.76(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11348
_cell_measurement_theta_min      2.3950
_cell_measurement_theta_max      25.2650

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             834
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.866
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30230
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.262
_diffrn_reflns_theta_max         27.087
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7572
_reflns_number_gt                5057
_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 1.171.42.63a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0320P)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         7572
_refine_ls_number_parameters     507
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_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 0.51592(3) 0.36664(2) 0.74116(2) 0.05025(11) Uani 1 1 d . . . . .
P8 P 0.50805(9) 0.19784(9) 0.85511(4) 0.0426(2) Uani 1 1 d . . . . .
S27 S 0.46535(13) 0.22000(10) 0.66064(5) 0.0680(3) Uani 1 1 d . . . . .
S35 S 0.28959(12) 0.57138(10) 0.80890(6) 0.0712(3) Uani 1 1 d . . . . .
S43 S 0.75957(11) 0.35623(11) 0.74995(6) 0.0715(3) Uani 1 1 d . . . . .
Na45 Na 0.45861(14) 0.44605(13) 0.42726(7) 0.0532(4) Uani 1 1 d . . . . .
O28 O 0.4739(2) 0.3858(2) 0.55206(11) 0.0506(6) Uani 1 1 d . . . . .
O25 O 0.3988(3) 0.2610(3) 0.46019(13) 0.0771(8) Uani 1 1 d . . . . .
O44 O 0.7389(3) 0.4271(3) 0.61493(15) 0.0731(8) Uani 1 1 d . . . . .
O36 O 0.4183(3) 0.6361(3) 0.68692(14) 0.0861(9) Uani 1 1 d . . . . .
O38 O 0.9623(3) 0.4973(3) 0.58373(15) 0.0908(9) Uani 1 1 d . . . . .
O33 O 0.106(2) 0.889(2) 0.8054(17) 0.068(4) Uani 0.453(18) 1 d D U P A 1
C29 C 0.2330(4) 0.8239(4) 0.7581(2) 0.0596(10) Uani 1 1 d D U . . .
C9 C 0.3274(4) 0.2484(3) 0.91494(18) 0.0430(8) Uani 1 1 d . . . . .
C37 C 0.9277(4) 0.4507(3) 0.6515(2) 0.0508(9) Uani 1 1 d . . . . .
C15 C 0.6221(3) 0.1933(3) 0.91763(16) 0.0416(8) Uani 1 1 d . . . . .
C2 C 0.5690(4) 0.0200(3) 0.82804(17) 0.0432(8) Uani 1 1 d . . . . .
C30 C 0.277(4) 0.916(3) 0.7218(16) 0.072(5) Uani 0.453(18) 1 d D U P A 1
H30 H 0.362218 0.893792 0.685318 0.087 Uiso 0.453(18) 1 calc R U P A 1
C20 C 0.7086(4) 0.0752(4) 0.94679(18) 0.0510(9) Uani 1 1 d . . . . .
H20 H 0.712590 -0.007899 0.933024 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3004(4) 0.2609(3) 0.99160(19) 0.0534(9) Uani 1 1 d . . . . .
H14 H 0.378212 0.239971 1.014294 0.064 Uiso 1 1 calc R U . . .
C42 C 0.8053(4) 0.4133(3) 0.6643(2) 0.0512(9) Uani 1 1 d . . . . .
C3 C 0.4904(4) -0.0551(4) 0.85483(19) 0.0552(9) Uani 1 1 d . . . . .
H3 H 0.399940 -0.013667 0.887825 0.066 Uiso 1 1 calc R U . . .
C26 C 0.4454(4) 0.2890(3) 0.57693(17) 0.0449(8) Uani 1 1 d . . . . .
C34 C 0.3228(4) 0.6781(4) 0.7440(2) 0.0570(10) Uani 1 1 d . . . . .
C19 C 0.7889(4) 0.0787(4) 0.9960(2) 0.0641(11) Uani 1 1 d . . . . .
H19 H 0.847411 -0.001633 1.014938 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6189(4) 0.3165(4) 0.93821(18) 0.0541(9) Uani 1 1 d . . . . .
H16 H 0.563394 0.396922 0.918184 0.065 Uiso 1 1 calc R U . . .
C7 C 0.7013(4) -0.0432(4) 0.7779(2) 0.0646(11) Uani 1 1 d . . . . .
H7 H 0.754487 0.006394 0.758382 0.077 Uiso 1 1 calc R U . . .
C18 C 0.7822(4) 0.2009(5) 1.0169(2) 0.0697(12) Uani 1 1 d . . . . .
H18 H 0.835051 0.203759 1.050753 0.084 Uiso 1 1 calc R U . . .
C13 C 0.1604(5) 0.3037(4) 1.0347(2) 0.0649(11) Uani 1 1 d . . . . .
H13 H 0.144094 0.311953 1.085971 0.078 Uiso 1 1 calc R U . . .
C5 C 0.6761(6) -0.2522(4) 0.7848(2) 0.0801(13) Uani 1 1 d . . . . .
H5 H 0.712764 -0.344008 0.770693 0.096 Uiso 1 1 calc R U . . .
C10 C 0.2087(4) 0.2805(4) 0.8829(2) 0.0574(10) Uani 1 1 d . . . . .
H10 H 0.223668 0.274145 0.831585 0.069 Uiso 1 1 calc R U . . .
C41 C 1.0113(4) 0.4562(4) 0.6957(2) 0.0676(11) Uani 1 1 d . . . . .
H41 H 1.010091 0.428699 0.744130 0.081 Uiso 1 1 calc R U . . .
C12 C 0.0453(4) 0.3342(4) 1.0017(3) 0.0711(12) Uani 1 1 d . . . . .
H12 H -0.049435 0.363501 1.030556 0.085 Uiso 1 1 calc R U . . .
C6 C 0.7553(5) -0.1788(5) 0.7566(2) 0.0828(13) Uani 1 1 d . . . . .
H6 H 0.845116 -0.220892 0.723248 0.099 Uiso 1 1 calc R U . . .
C17 C 0.6976(4) 0.3193(4) 0.9880(2) 0.0649(11) Uani 1 1 d . . . . .
H17 H 0.693626 0.401992 1.002350 0.078 Uiso 1 1 calc R U . . .
C4 C 0.5449(5) -0.1907(4) 0.8330(2) 0.0675(11) Uani 1 1 d . . . . .
H4 H 0.491306 -0.240408 0.851566 0.081 Uiso 1 1 calc R U . . .
C11 C 0.0697(4) 0.3215(4) 0.9260(3) 0.0700(11) Uani 1 1 d . . . . .
H11 H -0.008514 0.340753 0.903842 0.084 Uiso 1 1 calc R U . . .
C40 C 1.1038(5) 0.5144(5) 0.6516(3) 0.0901(16) Uani 1 1 d . . . . .
H40 H 1.173803 0.533696 0.666269 0.108 Uiso 1 1 calc R U . . .
C24 C 0.3392(5) 0.1940(5) 0.4281(3) 0.0940(16) Uani 1 1 d . . . . .
H24 H 0.331039 0.200694 0.378970 0.113 Uiso 1 1 calc R U . . .
C22 C 0.3272(5) 0.1381(4) 0.5428(2) 0.0849(14) Uani 1 1 d . . . . .
H22 H 0.308022 0.097407 0.586879 0.102 Uiso 1 1 calc R U . . .
C32 C 0.065(4) 1.032(2) 0.7902(17) 0.087(8) Uani 0.453(18) 1 d D U P A 1
H32 H -0.025293 1.104132 0.808394 0.104 Uiso 0.453(18) 1 calc R U P A 1
C23 C 0.2953(5) 0.1197(5) 0.4752(3) 0.0967(16) Uani 1 1 d . . . . .
H23 H 0.251209 0.064806 0.466224 0.116 Uiso 1 1 calc R U . . .
C31 C 0.181(3) 1.043(3) 0.746(2) 0.096(7) Uani 0.453(18) 1 d D U P A 1
H31 H 0.192032 1.122726 0.733581 0.115 Uiso 0.453(18) 1 calc R U P A 1
C39 C 1.0694(5) 0.5343(5) 0.5872(3) 0.1097(18) Uani 1 1 d . . . . .
H39 H 1.113939 0.570238 0.548028 0.132 Uiso 1 1 calc R U . . .
C25 C 0.3902(4) 0.2250(3) 0.53194(19) 0.0521(9) Uani 1 1 d . . . . .
C1 C 1.143(2) -0.1560(19) 0.5749(11) 0.284(12) Uani 0.5 1 d D U P B -1
H1A H 1.208276 -0.123137 0.587150 0.426 Uiso 0.5 1 calc R U P B -1
H1B H 1.197994 -0.246278 0.552056 0.426 Uiso 0.5 1 calc R U P B -1
H1C H 1.074837 -0.158222 0.619142 0.426 Uiso 0.5 1 calc R U P B -1
C8 C 1.0610(13) -0.0637(12) 0.5226(7) 0.111(4) Uani 0.5 1 d D U P B -1
C1A C 0.9459(16) 0.0573(14) 0.5514(6) 0.119(6) Uani 0.5 1 d D U P B -1
H1AA H 0.921016 0.079187 0.601936 0.143 Uiso 0.5 1 calc R U P B -1
C1B C 0.8682(15) 0.1450(12) 0.5054(9) 0.136(6) Uani 0.5 1 d D U P B -1
H1BA H 0.793282 0.228993 0.524492 0.163 Uiso 0.5 1 calc R U P B -1
C1C C 0.8991(19) 0.1110(16) 0.4311(8) 0.148(6) Uani 0.5 1 d D U P B -1
H1CA H 0.839698 0.167815 0.401100 0.177 Uiso 0.5 1 calc R U P B -1
C1D C 1.0178(18) -0.0066(18) 0.4015(6) 0.148(5) Uani 0.5 1 d D U P B -1
H1D H 1.045214 -0.026591 0.350648 0.177 Uiso 0.5 1 calc R U P B -1
C1E C 1.0957(19) -0.0950(15) 0.4484(8) 0.119(5) Uani 0.5 1 d D U P B -1
H1E H 1.173283 -0.177411 0.429072 0.143 Uiso 0.5 1 calc R U P B -1
C30A C 0.116(3) 0.884(3) 0.815(2) 0.091(10) Uani 0.547(18) 1 d D . P A 2
H30A H 0.077119 0.838136 0.850935 0.109 Uiso 0.547(18) 1 calc R U P A 2
C31A C 0.063(3) 1.022(2) 0.8105(15) 0.081(5) Uani 0.547(18) 1 d D . P A 2
H31A H -0.014543 1.087270 0.843695 0.098 Uiso 0.547(18) 1 calc R U P A 2
C32A C 0.144(3) 1.044(2) 0.7497(19) 0.095(8) Uani 0.547(18) 1 d D . P A 2
H32A H 0.125608 1.129036 0.730241 0.114 Uiso 0.547(18) 1 calc R U P A 2
O33A O 0.263(2) 0.9191(18) 0.7182(10) 0.093(5) Uani 0.547(18) 1 d D . P A 2


_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 S27 2.5166(10) . ?
Cd1 S43 2.5178(10) . ?
Cd1 S35 2.5562(10) . ?
Cd1 P8 2.7335(8) . ?
Cd1 Na45 3.6579(12) 2_666 ?
P8 C9 1.813(3) . ?
P8 C2 1.814(3) . ?
P8 C15 1.817(3) . ?
S27 C26 1.705(3) . ?
S35 C34 1.707(4) . ?
S43 C42 1.715(4) . ?
Na45 O44 2.215(3) 2_666 ?
Na45 O36 2.217(3) 2_666 ?
Na45 O28 2.287(2) 2_666 ?
Na45 O25 2.353(3) . ?
Na45 O28 2.394(2) . ?
Na45 Na45 3.406(2) 2_666 ?
O28 C26 1.247(3) . ?
O25 C24 1.361(4) . ?
O25 C25 1.362(4) . ?
O44 C42 1.230(4) . ?
O36 C34 1.225(4) . ?
O38 C39 1.344(5) . ?
O38 C37 1.360(4) . ?
O33 C29 1.32(2) . ?
O33 C32 1.45(3) . ?
C29 O33A 1.340(18) . ?
C29 C30A 1.35(3) . ?
C29 C30 1.35(3) . ?
C29 C34 1.454(5) . ?
C9 C14 1.388(4) . ?
C9 C10 1.388(4) . ?
C37 C41 1.339(4) . ?
C37 C42 1.455(5) . ?
C15 C20 1.381(4) . ?
C15 C16 1.392(4) . ?
C2 C7 1.380(5) . ?
C2 C3 1.381(4) . ?
C30 C31 1.33(3) . ?
C30 H30 0.9300 . ?
C20 C19 1.378(4) . ?
C20 H20 0.9300 . ?
C14 C13 1.378(5) . ?
C14 H14 0.9300 . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C26 C25 1.454(4) . ?
C19 C18 1.368(5) . ?
C19 H19 0.9300 . ?
C16 C17 1.371(4) . ?
C16 H16 0.9300 . ?
C7 C6 1.376(5) . ?
C7 H7 0.9300 . ?
C18 C17 1.374(5) . ?
C18 H18 0.9300 . ?
C13 C12 1.370(5) . ?
C13 H13 0.9300 . ?
C5 C4 1.354(5) . ?
C5 C6 1.376(6) . ?
C5 H5 0.9300 . ?
C10 C11 1.373(5) . ?
C10 H10 0.9300 . ?
C41 C40 1.446(6) . ?
C41 H41 0.9300 . ?
C12 C11 1.372(5) . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C17 H17 0.9300 . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C40 C39 1.305(6) . ?
C40 H40 0.9300 . ?
C24 C23 1.296(5) . ?
C24 H24 0.9300 . ?
C22 C25 1.340(5) . ?
C22 C23 1.410(5) . ?
C22 H22 0.9300 . ?
C32 C31 1.336(17) . ?
C32 H32 0.9300 . ?
C23 H23 0.9300 . ?
C31 H31 0.9300 . ?
C39 H39 0.9300 . ?
C1 C8 1.486(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C8 C1E 1.364(7) . ?
C8 C1A 1.372(7) . ?
C1A C1B 1.361(7) . ?
C1A H1AA 0.9300 . ?
C1B C1C 1.374(7) . ?
C1B H1BA 0.9300 . ?
C1C C1D 1.369(7) . ?
C1C H1CA 0.9300 . ?
C1D C1E 1.377(7) . ?
C1D H1D 0.9300 . ?
C1E H1E 0.9300 . ?
C30A C31A 1.36(3) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.322(14) . ?
C31A H31A 0.9300 . ?
C32A O33A 1.42(2) . ?
C32A H32A 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
S27 Cd1 S43 128.37(4) . . ?
S27 Cd1 S35 115.03(4) . . ?
S43 Cd1 S35 116.03(4) . . ?
S27 Cd1 P8 89.98(3) . . ?
S43 Cd1 P8 93.67(3) . . ?
S35 Cd1 P8 94.00(3) . . ?
S27 Cd1 Na45 83.45(3) . 2_666 ?
S43 Cd1 Na45 87.77(3) . 2_666 ?
S35 Cd1 Na45 91.90(3) . 2_666 ?
P8 Cd1 Na45 172.59(3) . 2_666 ?
C9 P8 C2 105.34(15) . . ?
C9 P8 C15 104.02(15) . . ?
C2 P8 C15 104.15(15) . . ?
C9 P8 Cd1 113.46(10) . . ?
C2 P8 Cd1 115.56(10) . . ?
C15 P8 Cd1 113.16(10) . . ?
C26 S27 Cd1 110.95(12) . . ?
C34 S35 Cd1 91.23(14) . . ?
C42 S43 Cd1 98.43(13) . . ?
O44 Na45 O36 90.20(11) 2_666 2_666 ?
O44 Na45 O28 98.44(10) 2_666 2_666 ?
O36 Na45 O28 104.41(11) 2_666 2_666 ?
O44 Na45 O25 97.04(11) 2_666 . ?
O36 Na45 O25 95.35(11) 2_666 . ?
O28 Na45 O25 154.74(9) 2_666 . ?
O44 Na45 O28 128.18(11) 2_666 . ?
O36 Na45 O28 138.55(11) 2_666 . ?
O28 Na45 O28 86.67(9) 2_666 . ?
O25 Na45 O28 68.08(8) . . ?
O44 Na45 Na45 122.21(10) 2_666 2_666 ?
O36 Na45 Na45 133.95(10) 2_666 2_666 ?
O28 Na45 Na45 44.57(6) 2_666 2_666 ?
O25 Na45 Na45 110.18(8) . 2_666 ?
O28 Na45 Na45 42.10(6) . 2_666 ?
O44 Na45 Cd1 58.96(7) 2_666 2_666 ?
O36 Na45 Cd1 51.56(7) 2_666 2_666 ?
O28 Na45 Cd1 70.65(6) 2_666 2_666 ?
O25 Na45 Cd1 134.60(7) . 2_666 ?
O28 Na45 Cd1 157.30(7) . 2_666 ?
Na45 Na45 Cd1 115.21(5) 2_666 2_666 ?
C26 O28 Na45 147.8(2) . 2_666 ?
C26 O28 Na45 118.9(2) . . ?
Na45 O28 Na45 93.33(9) 2_666 . ?
C24 O25 C25 106.7(3) . . ?
C24 O25 Na45 134.1(3) . . ?
C25 O25 Na45 117.6(2) . . ?
C42 O44 Na45 146.3(2) . 2_666 ?
C34 O36 Na45 163.9(3) . 2_666 ?
C39 O38 C37 105.3(4) . . ?
C29 O33 C32 104.3(16) . . ?
O33A C29 C30A 110.1(12) . . ?
O33 C29 C30 109.1(12) . . ?
O33 C29 C34 129.7(10) . . ?
O33A C29 C34 123.6(8) . . ?
C30A C29 C34 126.1(14) . . ?
C30 C29 C34 121.1(15) . . ?
C14 C9 C10 117.9(3) . . ?
C14 C9 P8 123.3(3) . . ?
C10 C9 P8 118.8(3) . . ?
C41 C37 O38 111.2(3) . . ?
C41 C37 C42 132.3(4) . . ?
O38 C37 C42 116.3(3) . . ?
C20 C15 C16 118.7(3) . . ?
C20 C15 P8 123.5(3) . . ?
C16 C15 P8 117.8(3) . . ?
C7 C2 C3 118.5(3) . . ?
C7 C2 P8 117.8(3) . . ?
C3 C2 P8 123.6(3) . . ?
C31 C30 C29 111(2) . . ?
C31 C30 H30 124.6 . . ?
C29 C30 H30 124.6 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C13 C14 C9 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
O44 C42 C37 119.3(3) . . ?
O44 C42 S43 124.0(3) . . ?
C37 C42 S43 116.7(3) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
O28 C26 C25 119.0(3) . . ?
O28 C26 S27 126.3(3) . . ?
C25 C26 S27 114.7(3) . . ?
O36 C34 C29 119.7(4) . . ?
O36 C34 S35 122.4(3) . . ?
C29 C34 S35 117.9(3) . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C37 C41 C40 104.8(4) . . ?
C37 C41 H41 127.6 . . ?
C40 C41 H41 127.6 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C39 C40 C41 106.1(4) . . ?
C39 C40 H40 126.9 . . ?
C41 C40 H40 126.9 . . ?
C23 C24 O25 110.8(4) . . ?
C23 C24 H24 124.6 . . ?
O25 C24 H24 124.6 . . ?
C25 C22 C23 107.4(4) . . ?
C25 C22 H22 126.3 . . ?
C23 C22 H22 126.3 . . ?
C31 C32 O33 108(2) . . ?
C31 C32 H32 125.9 . . ?
O33 C32 H32 125.9 . . ?
C24 C23 C22 106.8(4) . . ?
C24 C23 H23 126.6 . . ?
C22 C23 H23 126.6 . . ?
C30 C31 C32 106(3) . . ?
C30 C31 H31 126.9 . . ?
C32 C31 H31 126.9 . . ?
C40 C39 O38 112.5(5) . . ?
C40 C39 H39 123.7 . . ?
O38 C39 H39 123.7 . . ?
C22 C25 O25 108.3(3) . . ?
C22 C25 C26 136.2(3) . . ?
O25 C25 C26 115.5(3) . . ?
C8 C1 H1A 109.5 . . ?
C8 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C8 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1E C8 C1A 119.6(7) . . ?
C1E C8 C1 122.7(11) . . ?
C1A C8 C1 117.6(11) . . ?
C1B C1A C8 119.6(7) . . ?
C1B C1A H1AA 120.2 . . ?
C8 C1A H1AA 120.2 . . ?
C1A C1B C1C 120.8(8) . . ?
C1A C1B H1BA 119.6 . . ?
C1C C1B H1BA 119.6 . . ?
C1D C1C C1B 119.8(7) . . ?
C1D C1C H1CA 120.1 . . ?
C1B C1C H1CA 120.1 . . ?
C1C C1D C1E 118.8(7) . . ?
C1C C1D H1D 120.6 . . ?
C1E C1D H1D 120.6 . . ?
C8 C1E C1D 121.1(7) . . ?
C8 C1E H1E 119.4 . . ?
C1D C1E H1E 119.4 . . ?
C29 C30A C31A 109(2) . . ?
C29 C30A H30A 125.5 . . ?
C31A C30A H30A 125.5 . . ?
C32A C31A C30A 106(2) . . ?
C32A C31A H31A 126.8 . . ?
C30A C31A H31A 126.8 . . ?
C31A C32A O33A 110.4(19) . . ?
C31A C32A H32A 124.8 . . ?
O33A C32A H32A 124.8 . . ?
C29 O33A C32A 103.5(13) . . ?

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
C32 O33 C29 C30 6(3) . . . . ?
C32 O33 C29 C34 -175.9(19) . . . . ?
C2 P8 C9 C14 102.3(3) . . . . ?
C15 P8 C9 C14 -7.0(3) . . . . ?
Cd1 P8 C9 C14 -130.4(2) . . . . ?
C2 P8 C9 C10 -79.8(3) . . . . ?
C15 P8 C9 C10 171.0(3) . . . . ?
Cd1 P8 C9 C10 47.6(3) . . . . ?
C39 O38 C37 C41 -0.9(4) . . . . ?
C39 O38 C37 C42 175.5(3) . . . . ?
C9 P8 C15 C20 97.9(3) . . . . ?
C2 P8 C15 C20 -12.3(3) . . . . ?
Cd1 P8 C15 C20 -138.6(2) . . . . ?
C9 P8 C15 C16 -80.6(3) . . . . ?
C2 P8 C15 C16 169.2(2) . . . . ?
Cd1 P8 C15 C16 43.0(3) . . . . ?
C9 P8 C2 C7 175.9(3) . . . . ?
C15 P8 C2 C7 -74.9(3) . . . . ?
Cd1 P8 C2 C7 49.8(3) . . . . ?
C9 P8 C2 C3 -4.1(3) . . . . ?
C15 P8 C2 C3 105.0(3) . . . . ?
Cd1 P8 C2 C3 -130.2(2) . . . . ?
O33 C29 C30 C31 1(4) . . . . ?
C34 C29 C30 C31 -177(3) . . . . ?
C16 C15 C20 C19 0.8(5) . . . . ?
P8 C15 C20 C19 -177.7(3) . . . . ?
C10 C9 C14 C13 0.0(5) . . . . ?
P8 C9 C14 C13 178.0(3) . . . . ?
Na45 O44 C42 C37 -100.9(5) 2_666 . . . ?
Na45 O44 C42 S43 77.1(5) 2_666 . . . ?
C41 C37 C42 O44 174.3(4) . . . . ?
O38 C37 C42 O44 -1.2(5) . . . . ?
C41 C37 C42 S43 -3.8(5) . . . . ?
O38 C37 C42 S43 -179.3(2) . . . . ?
Cd1 S43 C42 O44 -10.7(3) . . . . ?
Cd1 S43 C42 C37 167.4(2) . . . . ?
C7 C2 C3 C4 1.4(5) . . . . ?
P8 C2 C3 C4 -178.6(3) . . . . ?
Na45 O28 C26 C25 173.6(3) 2_666 . . . ?
Na45 O28 C26 C25 -6.0(4) . . . . ?
Na45 O28 C26 S27 -6.8(6) 2_666 . . . ?
Na45 O28 C26 S27 173.68(17) . . . . ?
Cd1 S27 C26 O28 10.9(3) . . . . ?
Cd1 S27 C26 C25 -169.5(2) . . . . ?
Na45 O36 C34 C29 -94.9(10) 2_666 . . . ?
Na45 O36 C34 S35 85.1(10) 2_666 . . . ?
O33 C29 C34 O36 163(2) . . . . ?
O33A C29 C34 O36 -11.4(12) . . . . ?
C30A C29 C34 O36 173(2) . . . . ?
C30 C29 C34 O36 -19.1(17) . . . . ?
O33 C29 C34 S35 -17(2) . . . . ?
O33A C29 C34 S35 168.7(12) . . . . ?
C30A C29 C34 S35 -6(2) . . . . ?
C30 C29 C34 S35 161.0(16) . . . . ?
Cd1 S35 C34 O36 7.7(3) . . . . ?
Cd1 S35 C34 C29 -172.4(3) . . . . ?
C15 C20 C19 C18 0.6(5) . . . . ?
C20 C15 C16 C17 -1.7(5) . . . . ?
P8 C15 C16 C17 176.9(3) . . . . ?
C3 C2 C7 C6 -1.6(5) . . . . ?
P8 C2 C7 C6 178.3(3) . . . . ?
C20 C19 C18 C17 -1.1(6) . . . . ?
C9 C14 C13 C12 0.3(5) . . . . ?
C14 C9 C10 C11 -0.8(5) . . . . ?
P8 C9 C10 C11 -178.9(3) . . . . ?
O38 C37 C41 C40 1.3(4) . . . . ?
C42 C37 C41 C40 -174.3(4) . . . . ?
C14 C13 C12 C11 0.3(6) . . . . ?
C2 C7 C6 C5 0.7(6) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C19 C18 C17 C16 0.1(6) . . . . ?
C6 C5 C4 C3 -0.6(6) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C13 C12 C11 C10 -1.1(6) . . . . ?
C9 C10 C11 C12 1.4(6) . . . . ?
C37 C41 C40 C39 -1.3(5) . . . . ?
C25 O25 C24 C23 -0.2(5) . . . . ?
Na45 O25 C24 C23 -164.7(3) . . . . ?
C29 O33 C32 C31 -11(4) . . . . ?
O25 C24 C23 C22 0.1(6) . . . . ?
C25 C22 C23 C24 0.0(6) . . . . ?
C29 C30 C31 C32 -8(5) . . . . ?
O33 C32 C31 C30 12(5) . . . . ?
C41 C40 C39 O38 0.8(6) . . . . ?
C37 O38 C39 C40 0.0(6) . . . . ?
C23 C22 C25 O25 -0.1(5) . . . . ?
C23 C22 C25 C26 178.1(4) . . . . ?
C24 O25 C25 C22 0.2(4) . . . . ?
Na45 O25 C25 C22 167.7(3) . . . . ?
C24 O25 C25 C26 -178.5(3) . . . . ?
Na45 O25 C25 C26 -11.0(4) . . . . ?
O28 C26 C25 C22 -166.9(5) . . . . ?
S27 C26 C25 C22 13.5(6) . . . . ?
O28 C26 C25 O25 11.3(5) . . . . ?
S27 C26 C25 O25 -168.4(2) . . . . ?
C1E C8 C1A C1B -0.5(17) . . . . ?
C1 C8 C1A C1B 179.9(11) . . . . ?
C8 C1A C1B C1C 3.2(16) . . . . ?
C1A C1B C1C C1D -6(2) . . . . ?
C1B C1C C1D C1E 6(3) . . . . ?
C1A C8 C1E C1D 1(2) . . . . ?
C1 C8 C1E C1D -179.8(15) . . . . ?
C1C C1D C1E C8 -3(3) . . . . ?
O33A C29 C30A C31A 3(4) . . . . ?
C34 C29 C30A C31A 178(2) . . . . ?
C29 C30A C31A C32A 3(4) . . . . ?
C30A C31A C32A O33A -7(4) . . . . ?
C30A C29 O33A C32A -7(3) . . . . ?
C34 C29 O33A C32A 177.7(17) . . . . ?
C31A C32A O33A C29 9(3) . . . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_fk86kksbsirlab_auto
_database_code_depnum_ccdc_archive 'CCDC 2212612'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 Br1.74 Cd2 Cl0.25 O8 S4, 2(C24 H20 P)'
_chemical_formula_sum            'C68 H52 Br1.74 Cd2 Cl0.25 O8 P2 S4'
_chemical_formula_weight         1559.98
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5004(2)
_cell_length_b                   12.9536(3)
_cell_length_c                   13.7167(3)
_cell_angle_alpha                84.312(2)
_cell_angle_beta                 76.622(2)
_cell_angle_gamma                81.227(2)
_cell_volume                     1619.44(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    31624
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6380
_cell_measurement_theta_min      2.4010
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             779
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            60075
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.122
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  58.00   0.50    0.68    --  -11.14  77.00  30.00   54
  2  ω     16.00  53.00   0.50    0.68    --  -11.14  60.00  74.00   74
  3  ω    -31.00  12.00   0.50    0.68    --  -11.14  60.00  74.00   86
  4  ω    -34.00  12.00   0.50    0.68    --  -11.14  77.00  30.00   92
  5  ω    -30.00  -5.00   0.50    0.68    --  -11.14  57.00 -60.00   50
  6  ω    -18.00  18.00   0.50    0.68    --  -11.14  38.00 -30.00   72
  7  ω     19.00  57.00   0.50    0.68    --  -11.14  57.00 -60.00   76
  8  ω    -19.00  55.00   0.50    0.68    --  -11.14  38.00-180.00  148
  9  ω    -32.00  61.00   0.50    0.68    --  -11.14  19.00 -90.00  186
 10  ω     24.00  53.00   0.50    0.68    --  -11.14  38.00 -30.00   58
 11  ω    -32.00  61.00   0.50    0.68    --  -11.14  19.00  60.00  186
 12  ω    -69.00 -44.00   0.50    0.68    --  -11.14 136.00  47.70   50
 13  ω    -80.00 -46.00   0.50    0.68    --  -11.14 153.00 130.95   68
 14  ω    -73.00 -41.00   0.50    0.68    --  -11.14 143.00  85.47   64
 15  ω    -71.00 -41.00   0.50    0.68    --  -11.14 140.00   4.95   60
 16  ω    -71.00 -43.00   0.50    0.68    --  -11.14 140.00 -61.37   56
 17  ω    -70.00 -39.00   0.50    0.68    --  -11.14 138.00-101.61   62
 18  ω    -72.00 -44.00   0.50    0.68    --  -11.14 141.00-158.52   56
 19  ω     16.00  65.00   0.50    0.68    --   11.77  77.00 -60.00   98
 20  ω     -4.00  41.00   0.50    0.68    --   11.77  38.00 -90.00   90
 21  ω    -11.00  15.00   0.50    0.68    --   11.77  77.00 -60.00   52
 22  ω     -4.00  72.00   0.50    0.68    --   11.77  38.00 -30.00  152
 23  ω     49.00  75.00   0.50    0.68    --   11.77  38.00 -90.00   52
 24  ω     49.00  76.00   0.50    0.68    --   11.77  19.00 -90.00   54
 25  ω     45.00  79.00   0.50    0.68    --   11.77  19.00-180.00   68
 26  ω      0.00  33.00   0.50    0.68    --   11.77  19.00-180.00   66
 27  ω     11.00  36.00   0.50    0.68    --   11.77  19.00 -90.00   50
 28  ω     17.00  42.00   0.50    0.68    --   11.77  60.00  74.00   50
 29  ω     49.00  75.00   0.50    0.68    --   11.77  60.00  74.00   52
 30  ω    -13.00  70.00   0.50    0.68    --   11.77  77.00 150.00  166
 31  ω    -22.00  16.00   0.50    0.68    --   11.77 -60.00 -65.00   76
 32  ω    -52.00   4.00   0.50    0.68    --   11.77 -57.00-150.00  112
 33  ω    -55.00 -29.00   0.50    0.68    --   11.77 -57.00  30.00   52
 34  ω    -47.00   2.00   0.50    0.68    --   11.77 -19.00 120.00   98
 35  ω    -13.00  12.00   0.50    0.68    --   11.77 -38.00  90.00   50
 36  ω      6.00  31.00   0.50    0.68    --   11.77 -57.00  30.00   50
 37  ω    -50.00  -8.00   0.50    0.68    --   11.77 -19.00-150.00   84
 38  ω    -36.00   5.00   0.50    0.68    --  -11.14 -19.00-120.00   82
 39  ω    -16.00  10.00   0.50    0.68    --  -11.14 -60.00 -65.00   52
 40  ω    -63.00 -23.00   0.50    0.68    --  -11.14 -60.00 -65.00   80
 41  ω    -80.00 -41.00   0.50    0.68    --  -11.14 -77.00   0.00   78
 42  ω    -29.00  15.00   0.50    0.68    --  -11.14 -77.00   0.00   88
 43  ω    -83.00 -42.00   0.50    0.68    --  -11.14 -19.00-120.00   82
 44  ω    -69.00   4.00   0.50    0.68    --  -11.14 -38.00 -30.00  146
 45  ω    -76.00 -10.00   0.50    0.68    --  -11.14 -38.00  60.00  132
 46  ω    -75.00   7.00   0.50    0.68    --  -11.14 -57.00 150.00  164
 47  ω    -24.00  23.00   0.50    0.68    --  -11.14 -99.00 120.00   94
 48  ω    -23.00  14.00   0.50    0.68    --  -11.14 -99.00  90.00   74
 49  ω    -21.00  21.00   0.50    0.68    --  -11.14 -99.00 -90.00   84
 50  ω    -25.00  17.00   0.50    0.68    --  -11.14 -99.00-150.00   84
 51  ω    -25.00  16.00   0.50    0.68    --  -11.14 -99.00 -30.00   82
 52  ω     24.00  70.00   0.50    0.68    --   11.77-136.00  45.83   92
 53  ω     16.00  41.00   0.50    0.68    --   11.77-125.00 150.00   50
 54  ω    -22.00  37.00   0.50    0.68    --   11.77 -99.00 150.00  118
 55  ω     18.00  48.00   0.50    0.68    --   11.77-125.00 -60.00   60
 56  ω     17.00  43.00   0.50    0.68    --   11.77-125.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0563221000
_diffrn_orient_matrix_UB_12      -0.0189251000
_diffrn_orient_matrix_UB_13      0.0379398000
_diffrn_orient_matrix_UB_21      -0.0380480000
_diffrn_orient_matrix_UB_22      0.0514962000
_diffrn_orient_matrix_UB_23      0.0039472000
_diffrn_orient_matrix_UB_31      -0.0371082000
_diffrn_orient_matrix_UB_32      -0.0085634000
_diffrn_orient_matrix_UB_33      -0.0371852000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5107
_reflns_number_total             6901
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6901
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+0.9411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.02
Uanis(Br2) = Uanis(Cl2)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C34(H34), C18(H18), C24(H24), C16(H16), C28(H28), C22(H22),
 C30(H30), C33(H33), C32(H32), C19(H19), C26(H26), C25(H25), C20(H20), C27(H27),
  C3(H3), C21(H21), C11(H11), C12(H12), C31(H31), C13(H13), C4(H4), C5(H5),
 C9(H9), C8(H8), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.93281(3) 0.10394(2) 0.40198(2) 0.05090(10) Uani 1 1 d . . . . .
Br2 Br 1.12954(19) 0.08924(5) 0.51901(11) 0.0537(2) Uani 0.870(6) 1 d . . . A 1
P1 P 0.58108(8) 0.30393(6) 0.82944(6) 0.03749(18) Uani 1 1 d . . . . .
S2 S 0.77202(11) 0.26694(8) 0.46198(8) 0.0669(3) Uani 1 1 d . . . . .
S1 S 1.05089(13) 0.04804(8) 0.23128(7) 0.0742(3) Uani 1 1 d . . . . .
O2 O 1.0794(3) 0.2546(2) 0.00108(19) 0.0693(7) Uani 1 1 d . . . . .
O3 O 0.6616(3) 0.1483(2) 0.3674(2) 0.0755(8) Uani 1 1 d . . . . .
O1 O 1.0369(4) 0.2500(2) 0.2040(2) 0.0893(9) Uani 1 1 d . . . . .
O4 O 0.4809(3) 0.3892(2) 0.4662(2) 0.0852(9) Uani 1 1 d . . . . .
C23 C 0.5959(3) 0.2328(2) 0.9459(2) 0.0402(7) Uani 1 1 d . . . . .
C15 C 0.5405(3) 0.2167(2) 0.7500(2) 0.0411(7) Uani 1 1 d . . . . .
C29 C 0.4339(3) 0.4083(2) 0.8517(2) 0.0412(7) Uani 1 1 d . . . . .
C17 C 0.7461(3) 0.3584(2) 0.7732(2) 0.0416(7) Uani 1 1 d . . . . .
C14 C 0.4259(4) 0.2438(3) 0.7005(2) 0.0498(8) Uani 1 1 d . . . . .
H14 H 0.370248 0.309352 0.706570 0.060 Uiso 1 1 calc R U . . .
C34 C 0.3298(3) 0.4096(3) 0.9411(2) 0.0485(8) Uani 1 1 d . . . . .
H34 H 0.342078 0.360456 0.993658 0.058 Uiso 1 1 calc R U . . .
C18 C 0.8536(4) 0.3071(3) 0.7022(2) 0.0564(9) Uani 1 1 d . . . . .
H18 H 0.840535 0.243605 0.681576 0.068 Uiso 1 1 calc R U . . .
C6 C 0.6421(4) 0.2294(3) 0.4102(3) 0.0570(9) Uani 1 1 d . . . . .
C2 C 1.0917(3) 0.1609(3) 0.0558(2) 0.0497(8) Uani 1 1 d . . . . .
C1 C 1.0585(4) 0.1674(3) 0.1651(3) 0.0537(8) Uani 1 1 d . . . . .
C24 C 0.6966(4) 0.2502(3) 0.9987(2) 0.0496(8) Uani 1 1 d . . . . .
H24 H 0.764762 0.295528 0.971233 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6235(4) 0.1193(3) 0.7397(2) 0.0538(8) Uani 1 1 d . . . . .
H16 H 0.699801 0.100690 0.772731 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4963(4) 0.1640(3) 0.9878(3) 0.0544(9) Uani 1 1 d . . . . .
H28 H 0.429713 0.150341 0.952188 0.065 Uiso 1 1 calc R U . . .
C22 C 0.7662(4) 0.4520(3) 0.8036(3) 0.0533(8) Uani 1 1 d . . . . .
H22 H 0.693945 0.486843 0.851681 0.064 Uiso 1 1 calc R U . . .
C30 C 0.4140(4) 0.4834(3) 0.7748(3) 0.0589(9) Uani 1 1 d . . . . .
H30 H 0.483875 0.484189 0.714831 0.071 Uiso 1 1 calc R U . . .
C7 C 0.5011(4) 0.2967(3) 0.4191(3) 0.0647(10) Uani 1 1 d . . . . .
C33 C 0.2081(4) 0.4841(3) 0.9518(3) 0.0589(9) Uani 1 1 d . . . . .
H33 H 0.138141 0.484688 1.011746 0.071 Uiso 1 1 calc R U . . .
C32 C 0.1892(4) 0.5567(3) 0.8755(3) 0.0610(9) Uani 1 1 d . . . . .
H32 H 0.106533 0.606526 0.883489 0.073 Uiso 1 1 calc R U . . .
C19 C 0.9803(4) 0.3495(3) 0.6615(3) 0.0683(10) Uani 1 1 d . . . . .
H19 H 1.052694 0.314701 0.613445 0.082 Uiso 1 1 calc R U . . .
C26 C 0.5970(4) 0.1338(3) 1.1333(3) 0.0620(10) Uani 1 1 d . . . . .
H26 H 0.597747 0.100428 1.196440 0.074 Uiso 1 1 calc R U . . .
C25 C 0.6957(4) 0.2004(3) 1.0919(3) 0.0594(9) Uani 1 1 d . . . . .
H25 H 0.763555 0.212344 1.127224 0.071 Uiso 1 1 calc R U . . .
C20 C 0.9998(4) 0.4422(4) 0.6916(3) 0.0690(11) Uani 1 1 d . . . . .
H20 H 1.085894 0.470235 0.663863 0.083 Uiso 1 1 calc R U . . .
C27 C 0.4959(4) 0.1160(3) 1.0814(3) 0.0631(10) Uani 1 1 d . . . . .
H27 H 0.427238 0.071426 1.110041 0.076 Uiso 1 1 calc R U . . .
C3 C 1.1274(4) 0.0825(3) -0.0051(3) 0.0655(10) Uani 1 1 d . . . . .
H3 H 1.141841 0.011434 0.013762 0.079 Uiso 1 1 calc R U . . .
C21 C 0.8946(4) 0.4950(3) 0.7623(3) 0.0651(10) Uani 1 1 d . . . . .
H21 H 0.908656 0.558411 0.782398 0.078 Uiso 1 1 calc R U . . .
C11 C 0.5919(5) 0.0497(3) 0.6798(3) 0.0671(11) Uani 1 1 d . . . . .
H11 H 0.647868 -0.015564 0.671532 0.081 Uiso 1 1 calc R U . . .
C12 C 0.4779(5) 0.0774(4) 0.6327(3) 0.0719(12) Uani 1 1 d . . . . .
H12 H 0.456218 0.030185 0.593296 0.086 Uiso 1 1 calc R U . . .
C31 C 0.2919(4) 0.5565(3) 0.7870(3) 0.0665(10) Uani 1 1 d . . . . .
H31 H 0.278552 0.606179 0.734977 0.080 Uiso 1 1 calc R U . . .
C13 C 0.3964(5) 0.1727(4) 0.6428(3) 0.0657(10) Uani 1 1 d . . . . .
H13 H 0.319516 0.190037 0.610207 0.079 Uiso 1 1 calc R U . . .
C4 C 1.1389(5) 0.1287(4) -0.1040(3) 0.0846(14) Uani 1 1 d . . . . .
H4 H 1.162998 0.094190 -0.163098 0.102 Uiso 1 1 calc R U . . .
C5 C 1.1087(5) 0.2303(4) -0.0955(3) 0.0844(13) Uani 1 1 d . . . . .
H5 H 1.107712 0.279454 -0.149607 0.101 Uiso 1 1 calc R U . . .
C9 C 0.2780(5) 0.3739(4) 0.4243(4) 0.0896(13) Uani 1 1 d . U . . .
H9 H 0.182279 0.388124 0.416177 0.108 Uiso 1 1 calc R U . . .
C8 C 0.3804(5) 0.2815(4) 0.3912(4) 0.0863(13) Uani 1 1 d . U . . .
H8 H 0.365357 0.225842 0.358652 0.104 Uiso 1 1 calc R U . . .
C10 C 0.3404(6) 0.4319(4) 0.4662(4) 0.0946(14) Uani 1 1 d . U . . .
H10 H 0.296102 0.495025 0.493213 0.114 Uiso 1 1 calc R U . . .
Cl2 Cl 1.0942(16) 0.0837(11) 0.5483(18) 0.054(2) Uani 0.124(12) 1 d . . . A -1


_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 Br2 2.7065(8) . ?
Cd1 Br2 2.7211(12) 2_756 ?
Cd1 S2 2.4996(10) . ?
Cd1 S1 2.4775(10) . ?
Cd1 Cl2 2.765(17) . ?
P1 C23 1.787(3) . ?
P1 C15 1.785(3) . ?
P1 C29 1.784(3) . ?
P1 C17 1.794(3) . ?
S2 C6 1.710(4) . ?
S1 C1 1.716(4) . ?
O2 C2 1.366(4) . ?
O2 C5 1.348(5) . ?
O3 C6 1.222(4) . ?
O1 C1 1.211(4) . ?
O4 C7 1.384(5) . ?
O4 C10 1.364(5) . ?
C23 C24 1.382(4) . ?
C23 C28 1.387(4) . ?
C15 C14 1.395(4) . ?
C15 C16 1.383(4) . ?
C29 C34 1.386(4) . ?
C29 C30 1.388(4) . ?
C17 C18 1.377(4) . ?
C17 C22 1.375(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.371(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.378(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(5) . ?
C6 C7 1.469(5) . ?
C2 C1 1.468(5) . ?
C2 C3 1.332(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(4) . ?
C16 H16 0.9300 . ?
C16 C11 1.387(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.369(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.394(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.370(5) . ?
C7 C8 1.337(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.361(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.370(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.359(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.359(5) . ?
C26 C27 1.378(5) . ?
C25 H25 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.372(5) . ?
C27 H27 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.414(6) . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.370(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.354(6) . ?
C31 H31 0.9300 . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.313(6) . ?
C5 H5 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.460(7) . ?
C9 C10 1.276(7) . ?
C8 H8 0.9300 . ?
C10 H10 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
Br2 Cd1 Br2 88.11(4) . 2_756 ?
Br2 Cd1 Cl2 9.7(4) . . ?
Br2 Cd1 Cl2 82.8(3) 2_756 . ?
S2 Cd1 Br2 121.64(5) . 2_756 ?
S2 Cd1 Br2 100.05(3) . . ?
S2 Cd1 Cl2 95.9(3) . . ?
S1 Cd1 Br2 111.24(5) . . ?
S1 Cd1 Br2 95.51(4) . 2_756 ?
S1 Cd1 S2 132.05(3) . . ?
S1 Cd1 Cl2 119.7(4) . . ?
Cd1 Br2 Cd1 91.89(4) . 2_756 ?
C23 P1 C17 110.61(14) . . ?
C15 P1 C23 107.94(14) . . ?
C15 P1 C17 111.79(14) . . ?
C29 P1 C23 109.24(14) . . ?
C29 P1 C15 108.59(14) . . ?
C29 P1 C17 108.62(14) . . ?
C6 S2 Cd1 87.55(13) . . ?
C1 S1 Cd1 100.50(12) . . ?
C5 O2 C2 105.4(3) . . ?
C10 O4 C7 105.3(4) . . ?
C24 C23 P1 121.8(2) . . ?
C24 C23 C28 119.2(3) . . ?
C28 C23 P1 118.8(2) . . ?
C14 C15 P1 121.5(2) . . ?
C16 C15 P1 118.5(2) . . ?
C16 C15 C14 120.0(3) . . ?
C34 C29 P1 120.9(2) . . ?
C34 C29 C30 119.0(3) . . ?
C30 C29 P1 119.7(2) . . ?
C18 C17 P1 121.3(2) . . ?
C22 C17 P1 119.1(2) . . ?
C22 C17 C18 119.6(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.4 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
O3 C6 S2 122.5(3) . . ?
O3 C6 C7 119.1(4) . . ?
C7 C6 S2 118.4(3) . . ?
O2 C2 C1 115.3(3) . . ?
C3 C2 O2 110.1(3) . . ?
C3 C2 C1 134.5(3) . . ?
O1 C1 S1 123.8(3) . . ?
O1 C1 C2 122.4(3) . . ?
C2 C1 S1 113.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C11 119.3(3) . . ?
C11 C16 H16 120.3 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C17 C22 H22 119.9 . . ?
C17 C22 C21 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
O4 C7 C6 118.7(4) . . ?
C8 C7 O4 111.5(4) . . ?
C8 C7 C6 129.7(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C2 C3 H3 126.7 . . ?
C2 C3 C4 106.5(4) . . ?
C4 C3 H3 126.7 . . ?
C22 C21 H21 120.5 . . ?
C20 C21 C22 119.0(4) . . ?
C20 C21 H21 120.5 . . ?
C16 C11 H11 120.1 . . ?
C12 C11 C16 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
C3 C4 H4 126.9 . . ?
C5 C4 C3 106.1(4) . . ?
C5 C4 H4 126.9 . . ?
O2 C5 H5 124.1 . . ?
C4 C5 O2 111.9(4) . . ?
C4 C5 H5 124.1 . . ?
C8 C9 H9 125.4 . . ?
C10 C9 H9 125.4 . . ?
C10 C9 C8 109.3(5) . . ?
C7 C8 C9 103.0(5) . . ?
C7 C8 H8 128.5 . . ?
C9 C8 H8 128.5 . . ?
O4 C10 H10 124.5 . . ?
C9 C10 O4 111.0(5) . . ?
C9 C10 H10 124.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 S2 C6 O3 0.5(3) . . . . ?
Cd1 S2 C6 C7 179.5(3) . . . . ?
Cd1 S1 C1 O1 13.0(4) . . . . ?
Cd1 S1 C1 C2 -166.2(2) . . . . ?
P1 C23 C24 C25 174.4(3) . . . . ?
P1 C23 C28 C27 -173.7(3) . . . . ?
P1 C15 C14 C13 -178.0(3) . . . . ?
P1 C15 C16 C11 178.8(3) . . . . ?
P1 C29 C34 C33 -172.3(3) . . . . ?
P1 C29 C30 C31 172.1(3) . . . . ?
P1 C17 C18 C19 -178.8(3) . . . . ?
P1 C17 C22 C21 178.8(3) . . . . ?
S2 C6 C7 O4 2.0(4) . . . . ?
S2 C6 C7 C8 -175.2(4) . . . . ?
O2 C2 C1 S1 171.6(2) . . . . ?
O2 C2 C1 O1 -7.6(5) . . . . ?
O2 C2 C3 C4 0.2(4) . . . . ?
O3 C6 C7 O4 -179.0(3) . . . . ?
O3 C6 C7 C8 3.8(6) . . . . ?
O4 C7 C8 C9 0.2(4) . . . . ?
C23 P1 C15 C14 130.2(3) . . . . ?
C23 P1 C15 C16 -48.3(3) . . . . ?
C23 P1 C29 C34 -16.0(3) . . . . ?
C23 P1 C29 C30 170.9(3) . . . . ?
C23 P1 C17 C18 95.2(3) . . . . ?
C23 P1 C17 C22 -83.4(3) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C23 C28 C27 C26 -1.8(6) . . . . ?
C15 P1 C23 C24 143.5(3) . . . . ?
C15 P1 C23 C28 -41.4(3) . . . . ?
C15 P1 C29 C34 101.5(3) . . . . ?
C15 P1 C29 C30 -71.6(3) . . . . ?
C15 P1 C17 C18 -25.1(3) . . . . ?
C15 P1 C17 C22 156.3(2) . . . . ?
C15 C14 C13 C12 -0.7(5) . . . . ?
C15 C16 C11 C12 -1.0(5) . . . . ?
C29 P1 C23 C24 -98.6(3) . . . . ?
C29 P1 C23 C28 76.5(3) . . . . ?
C29 P1 C15 C14 11.9(3) . . . . ?
C29 P1 C15 C16 -166.6(3) . . . . ?
C29 P1 C17 C18 -144.9(3) . . . . ?
C29 P1 C17 C22 36.5(3) . . . . ?
C29 C34 C33 C32 -0.2(5) . . . . ?
C29 C30 C31 C32 0.7(6) . . . . ?
C17 P1 C23 C24 20.9(3) . . . . ?
C17 P1 C23 C28 -164.0(3) . . . . ?
C17 P1 C15 C14 -107.9(3) . . . . ?
C17 P1 C15 C16 73.6(3) . . . . ?
C17 P1 C29 C34 -136.8(3) . . . . ?
C17 P1 C29 C30 50.2(3) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C17 C22 C21 C20 -0.2(5) . . . . ?
C14 C15 C16 C11 0.2(5) . . . . ?
C34 C29 C30 C31 -1.1(5) . . . . ?
C34 C33 C32 C31 -0.1(5) . . . . ?
C18 C17 C22 C21 0.2(5) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C6 C7 C8 C9 177.6(4) . . . . ?
C2 O2 C5 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C1 C2 C3 C4 177.3(4) . . . . ?
C24 C23 C28 C27 1.6(5) . . . . ?
C16 C15 C14 C13 0.6(5) . . . . ?
C16 C11 C12 C13 0.9(6) . . . . ?
C28 C23 C24 C25 -0.8(5) . . . . ?
C22 C17 C18 C19 -0.2(5) . . . . ?
C30 C29 C34 C33 0.9(5) . . . . ?
C7 O4 C10 C9 0.1(5) . . . . ?
C33 C32 C31 C30 -0.1(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C27 C26 C25 C24 -0.2(6) . . . . ?
C3 C2 C1 S1 -5.4(5) . . . . ?
C3 C2 C1 O1 175.4(4) . . . . ?
C3 C4 C5 O2 0.5(5) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C5 O2 C2 C1 -177.6(3) . . . . ?
C5 O2 C2 C3 0.1(4) . . . . ?
C8 C9 C10 O4 0.1(5) . . . . ?
C10 O4 C7 C6 -177.9(3) . . . . ?
C10 O4 C7 C8 -0.2(4) . . . . ?
C10 C9 C8 C7 -0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.411
_oxdiff_exptl_absorpt_empirical_full_min 0.761
####################################################################### 
# 
# 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_cd-ag-rt
_database_code_depnum_ccdc_archive 'CCDC 2212613'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-25
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.01.11 svn.r2f8d729c for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C51 H39 Ag Cd O6 P2 S3'
_chemical_formula_sum            'C51 H39 Ag Cd O6 P2 S3'
_chemical_formula_weight         1126.300
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ag -0.89710 1.10150 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cd -0.80750 1.20240 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12460 0.12340 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   12.6917(3)
_cell_length_b                   14.3238(2)
_cell_length_c                   14.3792(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.136(2)
_cell_angle_gamma                90
_cell_volume                     2484.18(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0280
_cell_measurement_theta_min      3.1980
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             1130.272
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9965
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37267
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9937
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.84
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00  30.00  624
  3  ω    -69.00 -43.80   0.30   20.00    --   29.89  54.00  90.00   84
  4  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00 -90.00  624
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.991
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                11299
_reflns_number_total             12497
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4190
_refine_diff_density_min         -0.3753
_refine_diff_density_rms         0.0436
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.039(7)
_refine_ls_d_res_high            0.7448
_refine_ls_d_res_low             7.1619
_refine_ls_goodness_of_fit_ref   1.0524
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    99
_refine_ls_number_parameters     706
_refine_ls_number_reflns         12497
_refine_ls_number_restraints     470
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.0321
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+0.4016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0758
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-C2 = C2-C3 = C3-C4 = C4-C5 = C5-O2
 1.39 with sigma of 0.01
 O4-C10 = C10-C9 = C9-C8 = C8-C7 = C7-O4
 1.39 with sigma of 0.01
 O6-C12 = C12-C13 = C13-C14 = C14-C15 = C15-O6
 1.39 with sigma of 0.01
 O2A-C5A = C5A-C4A = C4A-C3A = C3A-C2A = C2A-O2A
 1.39 with sigma of 0.01
 O4a-C10a = C10a-C9a = C9a-C8a = C8a-C7a = C7a-O4a
 1.39 with sigma of 0.01
 O2A-C2A = C2A-C3A = C3A-C4A = C4A-C5A = C5A-O2A
 1.39 with sigma of 0.01
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C8-C7 \\sim C8a-C7a
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C8-C9 \\sim C8a-C9a
 with sigma of 0.02
 C2-O2 \\sim C2A-O2A
 with sigma of 0.02
 C8-O4 \\sim C8a-O4a
 with sigma of 0.04
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
 C8-C6 \\sim C8a-C6
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C8-C10 \\sim C8a-C10a
 with sigma of 0.04
 O2-C5 \\sim O2A-C5A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-O2 \\sim C1-O2A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C5 \\sim C2A-C5A
 with sigma of 0.04
 C4-O2 \\sim C4A-O2A
 with sigma of 0.04
 C3-O2 \\sim C3A-O2A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 O2-C3 \\sim C2-C4 \\sim C3-C5 \\sim C4-O2 \\sim C5-C2
 with sigma of 0.02
 O4-C9 \\sim C10-C8 \\sim C9-C7 \\sim C8-O4 \\sim C7-C10
 with sigma of 0.02
 O6-C13 \\sim C12-C14 \\sim C13-C15 \\sim C14-O6 \\sim C15-C12
 with sigma of 0.02
 O2A-C4A \\sim C5A-C3A \\sim C4A-C2A \\sim C3A-O2A \\sim C2A-C5A
 with sigma of 0.02
 O4-C7 \\sim O4a-C7a
 with sigma of 0.02
 O4-C10 \\sim O4a-C10a
 with sigma of 0.02
 C7-C6 \\sim C7a-C6
 with sigma of 0.02
 C10-C9 \\sim C10a-C9a
 with sigma of 0.02
 O4-C6 \\sim O4a-C6
 with sigma of 0.04
 O4-C9 \\sim O4a-C9a
 with sigma of 0.04
 C7-C10 \\sim C7a-C10a
 with sigma of 0.04
 C7-C9 \\sim C7a-C9a
 with sigma of 0.04
 O4a-C9a \\sim C10a-C8a \\sim C9a-C7a \\sim C8a-O4a \\sim C7a-C10a
 with sigma of 0.02
 O2A-C3A \\sim C2A-C4A \\sim C3A-C5A \\sim C4A-O2A \\sim C5A-C2A
 with sigma of 0.02
 O5-C11 \\sim O3-C6 \\sim O1-C1
 with sigma of 0.001
 C12-C13 \\sim C12-C13a
 with sigma of 0.02
 C12-O6 \\sim C12-O6a
 with sigma of 0.02
 C13-C14 \\sim C13a-C14a
 with sigma of 0.02
 C14-C15 \\sim C14a-C15a
 with sigma of 0.02
 C15-O6 \\sim C15a-O6a
 with sigma of 0.02
 C12-C14 \\sim C12-C14a
 with sigma of 0.04
 C12-C15 \\sim C12-C15a
 with sigma of 0.04
 C13-C15 \\sim C13a-C15a
 with sigma of 0.04
 C14-O6 \\sim C14a-O6a
 with sigma of 0.04
3. Restrained planarity
 O2, C2, C3, C4, C5
 with sigma of 0.1
 O4, C10, C9, C8, C7
 with sigma of 0.1
 O6, C12, C13, C14, C15
 with sigma of 0.1
 O2A, C5A, C4A, C3A, C2A
 with sigma of 0.1
 O4a, C10a, C9a, C8a, C7a
 with sigma of 0.1
 O2A, C2A, C3A, C4A, C5A
 with sigma of 0.1
4. Rigid body (RIGU) restrains
 C9a, S2, C6, C7a, O3, C8a, O4a, C10a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3A, S1, C1, O1, C2A, O2A, C4A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, S1, C1, O1, C2, O2, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, S3, C11, O5, C13, O6, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, S2, C6, C7, O3, C8, O4, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, O5, S3, C12, O6a, C15a, C14a, C13a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C2A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(O2A)=Sof(C5A)=Sof(H5A)=1-
 FVAR(1)
 Sof(C2)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=Sof(O2)=Sof(C5)=Sof(H5)=FVAR(1)
 Sof(C8a)=Sof(H8a)=Sof(O4a)=Sof(C7a)=Sof(C10a)=Sof(H10a)=Sof(C9a)=Sof(H9a)=1-
 FVAR(2)
 Sof(C8)=Sof(H8)=Sof(O4)=Sof(C7)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=FVAR(2)
 Sof(C13a)=Sof(H13a)=Sof(C14a)=Sof(H14a)=Sof(C15a)=Sof(H15a)=Sof(O6a)=1-FVAR(3)
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(O6)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C17(H17), C16(H16), C46(H46), C49(H49), C50(H50), C36(H36), C34(H34),
 C43(H43), C40(H40), C48(H48), C47(H47), C44(H44), C20(H20), C22(H22), C18(H18),
  C42(H42), C4(H4), C41(H41), C10(H10), C32(H32), C35(H35), C29(H29), C3(H3),
 C30(H30), C19(H19), C38(H38), C28(H28), C13(H13), C26(H26), C9(H9), C37(H37),
 C25(H25), C31(H31), C14(H14), C23(H23), C24(H24), C15(H15), C5(H5), C4A(H4A),
 C3A(H3A), C5A(H5A), C8a(H8a), C10a(H10a), C9a(H9a), C13a(H13a), C14a(H14a),
 C15a(H15a)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ag1 Ag 0.324722(18) 0.590273(10) 0.738743(15) 0.06256(6) Uani 1.000000 . . . .
Cd1 Cd 0.140395(18) 0.451254(10) 0.826699(19) 0.07246(7) Uani 1.000000 . . . .
S2 S 0.35386(6) 0.47027(5) 0.88756(6) 0.06625(18) Uani 1.000000 . U . .
P1 P 0.35998(7) 0.75608(5) 0.78342(5) 0.05901(17) Uani 1.000000 . . . .
P2 P 0.39517(6) 0.50484(5) 0.61964(5) 0.05436(15) Uani 1.000000 . . . .
S3 S 0.10232(7) 0.53531(6) 0.65987(8) 0.0906(3) Uani 1.000000 . U . .
S1 S 0.01909(8) 0.34212(5) 0.87907(9) 0.0884(3) Uani 1.000000 . U . .
O5 O 0.0223(2) 0.59693(19) 0.7927(2) 0.0981(7) Uani 1.000000 D U . .
O1 O 0.1506(2) 0.26477(19) 0.7941(2) 0.0997(8) Uani 1.000000 D U . .
O3 O 0.22858(19) 0.54708(17) 0.9796(2) 0.0893(7) Uani 1.000000 D U . .
C21 C 0.3176(3) 0.79683(19) 0.8860(2) 0.0604(6) Uani 1.000000 . . . .
C1 C 0.0811(2) 0.2516(2) 0.8365(2) 0.0651(7) Uani 1.000000 D U . .
C51 C 0.3515(2) 0.38575(19) 0.5840(2) 0.0603(6) Uani 1.000000 . . . .
C27 C 0.5053(3) 0.7903(2) 0.8147(2) 0.0745(9) Uani 1.000000 . . . .
C8 C 0.5273(11) 0.5975(5) 1.0600(10) 0.071(3) Uani 0.347(12) D U P 1
H8 H 0.5670(11) 0.5588(5) 1.0311(10) 0.085(4) Uiso 0.347(12) R . P 1
C17 C 0.1757(4) 0.7961(3) 0.9640(3) 0.0939(12) Uani 1.000000 . . . .
H17 H 0.1077(4) 0.7742(3) 0.9668(3) 0.1127(14) Uiso 1.000000 R . . .
O4 O 0.3905(9) 0.6612(3) 1.1019(7) 0.076(3) Uani 0.347(12) D U P 1
C33 C 0.2905(3) 0.8346(2) 0.6843(2) 0.0747(9) Uani 1.000000 . . . .
C16 C 0.2183(3) 0.7638(2) 0.8922(2) 0.0706(8) Uani 1.000000 . . . .
H16 H 0.1792(3) 0.7193(2) 0.8476(2) 0.0848(9) Uiso 1.000000 R . . .
C46 C 0.3656(3) 0.3457(3) 0.4997(3) 0.0817(9) Uani 1.000000 . . . .
H46 H 0.3964(3) 0.3807(3) 0.4601(3) 0.0980(11) Uiso 1.000000 R . . .
C7 C 0.4147(10) 0.5965(6) 1.0414(10) 0.064(3) Uani 0.347(12) D U P 1
C39 C 0.3615(3) 0.5627(2) 0.5001(2) 0.0665(7) Uani 1.000000 . . . .
C6 C 0.3239(2) 0.5399(2) 0.9753(2) 0.0675(7) Uani 1.000000 D U . .
C49 C 0.2733(3) 0.2408(2) 0.6148(3) 0.0826(9) Uani 1.000000 . . . .
H49 H 0.2415(3) 0.2054(2) 0.6533(3) 0.0991(11) Uiso 1.000000 R . . .
C11 C 0.0340(3) 0.6137(2) 0.7124(2) 0.0881(9) Uani 1.000000 D U . .
C45 C 0.5464(2) 0.4980(2) 0.6643(2) 0.0647(7) Uani 1.000000 . . . .
C50 C 0.3042(3) 0.3322(2) 0.6402(2) 0.0685(7) Uani 1.000000 . . . .
H50 H 0.2930(3) 0.3579(2) 0.6958(2) 0.0822(9) Uiso 1.000000 R . . .
C36 C 0.2952(6) 0.6451(4) 0.3166(3) 0.129(2) Uani 1.000000 . . . .
H36 H 0.2734(6) 0.6744(4) 0.2559(3) 0.155(2) Uiso 1.000000 R . . .
C34 C 0.2517(3) 0.5845(3) 0.4545(2) 0.0869(10) Uani 1.000000 . . . .
H34 H 0.1996(3) 0.5721(3) 0.4862(2) 0.1042(11) Uiso 1.000000 R . . .
C43 C 0.7212(3) 0.4163(3) 0.7140(4) 0.1004(13) Uani 1.000000 . . . .
H43 H 0.7602(3) 0.3604(3) 0.7211(4) 0.1205(15) Uiso 1.000000 R . . .
C40 C 0.6045(3) 0.5780(3) 0.6985(3) 0.0845(10) Uani 1.000000 . . . .
H40 H 0.5662(3) 0.6336(3) 0.6965(3) 0.1014(11) Uiso 1.000000 R . . .
C2 C 0.0512(9) 0.1570(3) 0.8576(10) 0.070(4) Uani 0.646(11) D U P 1
C48 C 0.2894(4) 0.2023(2) 0.5330(3) 0.0957(12) Uani 1.000000 . . . .
H48 H 0.2698(4) 0.1405(2) 0.5167(3) 0.1149(14) Uiso 1.000000 R . . .
C47 C 0.3341(4) 0.2549(3) 0.4753(3) 0.0943(12) Uani 1.000000 . . . .
H47 H 0.3433(4) 0.2289(3) 0.4191(3) 0.1132(14) Uiso 1.000000 R . . .
C44 C 0.6053(3) 0.4162(3) 0.6726(3) 0.0833(10) Uani 1.000000 . . . .
H44 H 0.5682(3) 0.3605(3) 0.6507(3) 0.1000(12) Uiso 1.000000 R . . .
C20 C 0.3763(3) 0.8611(3) 0.9548(3) 0.0884(11) Uani 1.000000 . . . .
H20 H 0.4445(3) 0.8829(3) 0.9528(3) 0.1061(14) Uiso 1.000000 R . . .
C22 C 0.5811(4) 0.7367(4) 0.8834(3) 0.126(2) Uani 1.000000 . . . .
H22 H 0.5578(4) 0.6850(4) 0.9108(3) 0.151(3) Uiso 1.000000 R . . .
C18 C 0.2337(4) 0.8601(3) 1.0308(3) 0.1098(15) Uani 1.000000 . . . .
H18 H 0.2055(4) 0.8813(3) 1.0794(3) 0.1318(18) Uiso 1.000000 R . . .
C42 C 0.7764(3) 0.4969(3) 0.7436(3) 0.0978(13) Uani 1.000000 . . . .
H42 H 0.8533(3) 0.4968(3) 0.7692(3) 0.1174(15) Uiso 1.000000 R . . .
C4 C -0.0085(8) 0.0241(4) 0.9001(7) 0.110(3) Uani 0.646(11) D U P 1
H4 H -0.0424(8) -0.0195(4) 0.9295(7) 0.133(3) Uiso 0.646(11) R . P 1
C41 C 0.7193(3) 0.5779(3) 0.7359(3) 0.1038(13) Uani 1.000000 . . . .
H41 H 0.7572(3) 0.6336(3) 0.7557(3) 0.1246(16) Uiso 1.000000 R . . .
C10 C 0.4851(9) 0.7067(5) 1.1534(9) 0.084(4) Uani 0.347(12) D U P 1
H10 H 0.4904(9) 0.7559(5) 1.1968(9) 0.100(4) Uiso 0.347(12) R . P 1
C32 C 0.2785(6) 0.8058(3) 0.5898(3) 0.1199(18) Uani 1.000000 . . . .
H32 H 0.3062(6) 0.7481(3) 0.5789(3) 0.144(2) Uiso 1.000000 R . . .
C12 C -0.0076(3) 0.7022(3) 0.6650(4) 0.1196(14) Uani 1.000000 D U . .
C35 C 0.2179(5) 0.6244(3) 0.3627(3) 0.1135(16) Uani 1.000000 . . . .
H35 H 0.1433(5) 0.6372(3) 0.3321(3) 0.1362(19) Uiso 1.000000 R . . .
C29 C 0.1950(5) 0.9768(3) 0.6177(5) 0.1271(18) Uani 1.000000 . . . .
H29 H 0.1658(5) 1.0343(3) 0.6271(5) 0.153(2) Uiso 1.000000 R . . .
C3 C -0.0149(7) 0.1199(4) 0.9051(7) 0.089(2) Uani 0.646(11) D U P 1
H3 H -0.0576(7) 0.1531(4) 0.9359(7) 0.107(3) Uiso 0.646(11) R . P 1
O2 O 0.0964(7) 0.0880(3) 0.8152(7) 0.118(2) Uani 0.646(11) D U P 1
C30 C 0.1863(6) 0.9466(4) 0.5258(4) 0.155(3) Uani 1.000000 . . . .
H30 H 0.1527(6) 0.9847(4) 0.4725(4) 0.186(3) Uiso 1.000000 R . . .
C19 C 0.3336(4) 0.8931(3) 1.0264(3) 0.1119(16) Uani 1.000000 . . . .
H19 H 0.3726(4) 0.9370(3) 1.0718(3) 0.1343(19) Uiso 1.000000 R . . .
C38 C 0.4379(4) 0.5828(4) 0.4530(3) 0.1064(14) Uani 1.000000 . . . .
H38 H 0.5125(4) 0.5698(4) 0.4835(3) 0.1277(17) Uiso 1.000000 R . . .
C28 C 0.2487(4) 0.9202(2) 0.6979(3) 0.0937(11) Uani 1.000000 . . . .
H28 H 0.2560(4) 0.9408(2) 0.7610(3) 0.1124(14) Uiso 1.000000 R . . .
C13 C -0.0005(8) 0.7446(4) 0.5858(7) 0.117(3) Uani 0.612(10) D U P 1
H13 H 0.0311(8) 0.7190(4) 0.5412(7) 0.141(3) Uiso 0.612(10) R . P 1
C26 C 0.5427(4) 0.8660(3) 0.7750(4) 0.1107(15) Uani 1.000000 . . . .
H26 H 0.4928(4) 0.9031(3) 0.7285(4) 0.1328(19) Uiso 1.000000 R . . .
C9 C 0.5719(9) 0.6660(5) 1.1291(9) 0.074(3) Uani 0.347(12) D U P 1
H9 H 0.6465(9) 0.6818(5) 1.1544(9) 0.089(4) Uiso 0.347(12) R . P 1
C37 C 0.4044(5) 0.6224(4) 0.3603(3) 0.144(2) Uani 1.000000 . . . .
H37 H 0.4560(5) 0.6336(4) 0.3278(3) 0.173(3) Uiso 1.000000 R . . .
C25 C 0.6557(5) 0.8871(4) 0.8049(6) 0.138(2) Uani 1.000000 . . . .
H25 H 0.6808(5) 0.9379(4) 0.7776(6) 0.165(3) Uiso 1.000000 R . . .
C31 C 0.2253(8) 0.8627(4) 0.5111(4) 0.179(4) Uani 1.000000 . . . .
H31 H 0.2167(8) 0.8426(4) 0.4477(4) 0.215(4) Uiso 1.000000 R . . .
C14 C -0.0466(13) 0.8323(5) 0.5788(10) 0.149(6) Uani 0.612(10) D U P 1
H14 H -0.0498(13) 0.8763(5) 0.5305(10) 0.178(7) Uiso 0.612(10) R . P 1
C23 C 0.6930(5) 0.7609(5) 0.9113(4) 0.155(3) Uani 1.000000 . . . .
H23 H 0.7446(5) 0.7252(5) 0.9579(4) 0.186(3) Uiso 1.000000 R . . .
C24 C 0.7270(5) 0.8358(4) 0.8711(5) 0.134(2) Uani 1.000000 . . . .
H24 H 0.8019(5) 0.8514(4) 0.8906(5) 0.160(3) Uiso 1.000000 R . . .
C15 C -0.0875(8) 0.8430(4) 0.6571(8) 0.139(3) Uani 0.612(10) D U P 1
H15 H -0.1255(8) 0.8949(4) 0.6690(8) 0.167(4) Uiso 0.612(10) R . P 1
O6 O -0.0625(6) 0.7639(3) 0.7144(6) 0.135(2) Uani 0.612(10) D U P 1
C5 C 0.0576(9) 0.0063(4) 0.8434(9) 0.136(4) Uani 0.646(11) D U P 1
H5 H 0.0743(9) -0.0532(4) 0.8261(9) 0.163(4) Uiso 0.646(11) R . P 1
C2A C 0.0460(19) 0.1589(4) 0.8528(19) 0.074(8) Uani 0.354(11) D U P 2
C4A C 0.0191(14) 0.0078(4) 0.8723(14) 0.118(6) Uani 0.354(11) D U P 2
H4A H 0.0247(14) -0.0569(4) 0.8711(14) 0.142(7) Uiso 0.354(11) R . P 2
C3A C 0.0782(16) 0.0705(5) 0.8341(16) 0.103(5) Uani 0.354(11) D U P 2
H3A H 0.1295(16) 0.0558(5) 0.8021(16) 0.123(6) Uiso 0.354(11) R . P 2
O2A O -0.0326(11) 0.1518(3) 0.9005(10) 0.097(4) Uani 0.354(11) D U P 2
C5A C -0.0495(15) 0.0576(4) 0.9126(14) 0.148(6) Uani 0.354(11) D U P 2
H5A H -0.0983(15) 0.0324(4) 0.9425(14) 0.178(7) Uiso 0.354(11) R . P 2
C8a C 0.4125(9) 0.6520(5) 1.1137(8) 0.129(5) Uani 0.653(12) D U P 2
H8a H 0.3507(9) 0.6725(5) 1.1296(8) 0.155(6) Uiso 0.653(12) R . P 2
O4a O 0.5179(5) 0.5767(3) 1.0445(5) 0.0954(19) Uani 0.653(12) D U P 2
C7a C 0.4119(7) 0.5868(5) 1.0454(7) 0.077(2) Uani 0.653(12) D U P 2
C10a C 0.5849(7) 0.6330(5) 1.1152(7) 0.106(3) Uani 0.653(12) D U P 2
H10a H 0.6618(7) 0.6366(5) 1.1324(7) 0.127(3) Uiso 0.653(12) R . P 2
C9a C 0.5192(8) 0.6829(5) 1.1559(7) 0.121(3) Uani 0.653(12) D U P 2
H9a H 0.5423(8) 0.7292(5) 1.2032(7) 0.146(4) Uiso 0.653(12) R . P 2
C13a C -0.0367(15) 0.7765(6) 0.6614(17) 0.143(4) Uani 0.388(10) D U P 2
H13a H -0.0462(15) 0.7976(6) 0.7194(17) 0.172(5) Uiso 0.388(10) R . P 2
C14a C -0.060(2) 0.8382(6) 0.5931(17) 0.139(6) Uani 0.388(10) D U P 2
H14a H -0.091(2) 0.8971(6) 0.5910(17) 0.166(7) Uiso 0.388(10) R . P 2
C15a C -0.0240(12) 0.7921(6) 0.5234(14) 0.145(5) Uani 0.388(10) D U P 2
H15a H -0.0224(12) 0.8145(6) 0.4632(14) 0.173(6) Uiso 0.388(10) R . P 2
O6a O 0.0092(10) 0.7036(4) 0.5649(9) 0.137(3) Uani 0.388(10) D U P 2


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
Ag1 S2 2.6792(7) . y
Ag1 P1 2.4646(7) . y
Ag1 P2 2.4866(7) . y
Ag1 S3 2.8072(9) . y
Cd1 S2 2.5892(8) . y
Cd1 S3 2.5915(10) . y
Cd1 S1 2.4705(8) . y
Cd1 O5 2.526(3) . y
Cd1 O1 2.722(3) . y
Cd1 O3 2.537(3) . y
S2 C6 1.741(3) . ?
P1 C21 1.816(3) . ?
P1 C27 1.824(3) . ?
P1 C33 1.815(3) . ?
P2 C51 1.817(3) . ?
P2 C39 1.835(3) . ?
P2 C45 1.827(3) . ?
S3 C11 1.729(4) . ?
S1 C1 1.725(3) . ?
O5 C11 1.2331(14) . ?
O1 C1 1.2336(14) . ?
O3 C6 1.2344(14) . ?
C21 C16 1.375(4) . ?
C21 C20 1.387(4) . ?
C1 C2 1.464(6) . ?
C1 C2A 1.442(7) . ?
C51 C46 1.403(4) . ?
C51 C50 1.379(4) . ?
C27 C22 1.379(6) . ?
C27 C26 1.377(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.370(8) . ?
C8 C9 1.386(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.387(5) . ?
C17 C18 1.366(6) . ?
O4 C7 1.371(8) . ?
O4 C10 1.365(8) . ?
C33 C32 1.383(5) . ?
C33 C28 1.374(5) . ?
C16 H16 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.374(5) . ?
C7 C6 1.485(11) . ?
C39 C34 1.378(5) . ?
C39 C38 1.375(5) . ?
C6 C7a 1.419(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.383(4) . ?
C49 C48 1.371(6) . ?
C11 C12 1.459(5) . ?
C45 C40 1.368(5) . ?
C45 C44 1.375(5) . ?
C50 H50 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.377(8) . ?
C36 C37 1.370(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.405(6) . ?
C43 C42 1.348(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.388(5) . ?
C2 C3 1.346(6) . ?
C2 O2 1.376(6) . ?
C48 H48 0.9300 . ?
C48 C47 1.367(6) . ?
C47 H47 0.9300 . ?
C44 H44 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.382(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(6) . ?
C42 H42 0.9300 . ?
C42 C41 1.354(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(6) . ?
C4 C5 1.364(7) . ?
C41 H41 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.384(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.387(7) . ?
C12 C13 1.318(8) . ?
C12 O6 1.442(6) . ?
C12 C13a 1.123(11) . ?
C12 O6a 1.520(14) . ?
C35 H35 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.362(8) . ?
C29 C28 1.400(6) . ?
C3 H3 0.9300 . ?
O2 C5 1.379(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.342(10) . ?
C19 H19 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.389(6) . ?
C28 H28 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.376(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.396(7) . ?
C9 H9 0.9300 . ?
C37 H37 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.314(8) . ?
C31 H31 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.387(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.353(8) . ?
C24 H24 0.9300 . ?
C15 H15 0.9300 . ?
C15 O6 1.378(7) . ?
C5 H5 0.9300 . ?
C2A C3A 1.383(6) . ?
C2A O2A 1.380(6) . ?
C4A H4A 0.9300 . ?
C4A C3A 1.389(6) . ?
C4A C5A 1.385(6) . ?
C3A H3A 0.9300 . ?
O2A C5A 1.386(5) . ?
C5A H5A 0.9300 . ?
C8a H8a 0.9300 . ?
C8a C7a 1.355(7) . ?
C8a C9a 1.374(8) . ?
O4a C7a 1.357(6) . ?
O4a C10a 1.367(6) . ?
C10a H10a 0.9300 . ?
C10a C9a 1.361(7) . ?
C9a H9a 0.9300 . ?
C13a H13a 0.9300 . ?
C13a C14a 1.28(2) . ?
C14a H14a 0.9300 . ?
C14a C15a 1.39(2) . ?
C15a H15a 0.9300 . ?
C15a O6a 1.408(11) . ?

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
P1 Ag1 S2 116.19(2) . . y
P2 Ag1 S2 104.15(2) . . y
P2 Ag1 P1 125.36(2) . . y
S3 Ag1 S2 90.81(2) . . y
S3 Ag1 P1 116.98(3) . . y
S3 Ag1 P2 96.64(3) . . y
S3 Cd1 S2 97.93(3) . . y
S1 Cd1 S2 130.49(3) . . y
S1 Cd1 S3 128.45(4) . . y
O5 Cd1 S2 118.28(6) . . y
O5 Cd1 S3 60.59(8) . . y
O5 Cd1 S1 101.13(7) . . y
O1 Cd1 S2 93.47(6) . . y
O1 Cd1 S3 107.55(7) . . y
O1 Cd1 S1 59.96(5) . . y
O1 Cd1 O5 146.55(9) . . y
O3 Cd1 S2 61.13(5) . . y
O3 Cd1 S3 117.10(6) . . y
O3 Cd1 S1 103.12(6) . . y
O3 Cd1 O5 78.21(9) . . y
O3 Cd1 O1 130.42(9) . . y
Cd1 S2 Ag1 85.86(2) . . ?
C6 S2 Ag1 101.80(10) . . ?
C6 S2 Cd1 82.16(9) . . ?
C21 P1 Ag1 116.46(9) . . ?
C27 P1 Ag1 114.26(12) . . ?
C27 P1 C21 104.24(13) . . ?
C33 P1 Ag1 112.86(10) . . ?
C33 P1 C21 104.12(16) . . ?
C33 P1 C27 103.51(16) . . ?
C51 P2 Ag1 120.83(10) . . ?
C39 P2 Ag1 113.22(11) . . ?
C39 P2 C51 101.41(13) . . ?
C45 P2 Ag1 110.35(10) . . ?
C45 P2 C51 104.10(14) . . ?
C45 P2 C39 105.48(15) . . ?
Cd1 S3 Ag1 83.22(3) . . ?
C11 S3 Ag1 102.66(10) . . ?
C11 S3 Cd1 82.61(11) . . ?
C1 S1 Cd1 88.33(8) . . ?
C11 O5 Cd1 96.0(2) . . ?
C1 O1 Cd1 89.12(19) . . ?
C6 O3 Cd1 95.0(2) . . ?
C16 C21 P1 116.8(2) . . ?
C20 C21 P1 124.3(2) . . ?
C20 C21 C16 118.8(3) . . ?
O1 C1 S1 122.4(2) . . ?
C2 C1 S1 116.5(3) . . ?
C2 C1 O1 121.0(4) . . ?
C2A C1 S1 115.9(4) . . ?
C2A C1 O1 121.7(4) . . ?
C2A C1 C2 3.2(17) . . ?
C46 C51 P2 121.2(2) . . ?
C50 C51 P2 120.4(2) . . ?
C50 C51 C46 118.4(3) . . ?
C22 C27 P1 117.0(3) . . ?
C26 C27 P1 124.2(3) . . ?
C26 C27 C22 118.8(4) . . ?
C7 C8 H8 125.8(5) . . ?
C9 C8 H8 125.8(6) . . ?
C9 C8 C7 108.5(8) . . ?
C16 C17 H17 120.1(2) . . ?
C18 C17 H17 120.1(2) . . ?
C18 C17 C16 119.8(4) . . ?
C10 O4 C7 109.5(8) . . ?
C32 C33 P1 117.7(3) . . ?
C28 C33 P1 123.8(3) . . ?
C28 C33 C32 118.5(4) . . ?
C17 C16 C21 120.8(3) . . ?
H16 C16 C21 119.61(18) . . ?
H16 C16 C17 119.6(2) . . ?
H46 C46 C51 119.9(2) . . ?
C47 C46 C51 120.1(4) . . ?
C47 C46 H46 119.9(3) . . ?
O4 C7 C8 107.2(8) . . ?
C6 C7 C8 133.2(8) . . ?
C6 C7 O4 119.5(9) . . ?
C34 C39 P2 117.0(3) . . ?
C38 C39 P2 124.1(3) . . ?
C38 C39 C34 118.8(3) . . ?
O3 C6 S2 121.5(3) . . ?
C7 C6 S2 118.4(5) . . ?
C7 C6 O3 120.0(5) . . ?
C7a C6 S2 119.0(4) . . ?
C7a C6 O3 119.5(4) . . ?
C7a C6 C7 5.7(8) . . ?
C50 C49 H49 119.9(2) . . ?
C48 C49 H49 119.9(2) . . ?
C48 C49 C50 120.1(4) . . ?
O5 C11 S3 120.4(3) . . ?
C12 C11 S3 121.2(3) . . ?
C12 C11 O5 118.4(4) . . ?
C40 C45 P2 118.1(3) . . ?
C44 C45 P2 124.0(3) . . ?
C44 C45 C40 117.7(3) . . ?
C49 C50 C51 120.7(3) . . ?
H50 C50 C51 119.64(18) . . ?
H50 C50 C49 119.6(2) . . ?
C35 C36 H36 120.1(3) . . ?
C37 C36 H36 120.1(3) . . ?
C37 C36 C35 119.9(4) . . ?
H34 C34 C39 119.5(2) . . ?
C35 C34 C39 121.1(4) . . ?
C35 C34 H34 119.5(3) . . ?
C44 C43 H43 119.8(2) . . ?
C42 C43 H43 119.8(2) . . ?
C42 C43 C44 120.5(4) . . ?
H40 C40 C45 119.3(2) . . ?
C41 C40 C45 121.5(4) . . ?
C41 C40 H40 119.3(3) . . ?
C3 C2 C1 135.5(5) . . ?
O2 C2 C1 113.7(5) . . ?
O2 C2 C3 110.6(5) . . ?
H48 C48 C49 120.0(2) . . ?
C47 C48 C49 120.0(3) . . ?
C47 C48 H48 120.0(2) . . ?
C48 C47 C46 120.6(4) . . ?
H47 C47 C46 119.7(3) . . ?
H47 C47 C48 119.7(2) . . ?
C43 C44 C45 120.4(3) . . ?
H44 C44 C45 119.82(19) . . ?
H44 C44 C43 119.8(2) . . ?
H20 C20 C21 119.88(19) . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9(2) . . ?
H22 C22 C27 120.3(2) . . ?
C23 C22 C27 119.3(5) . . ?
C23 C22 H22 120.3(3) . . ?
H18 C18 C17 119.9(2) . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9(2) . . ?
H42 C42 C43 120.2(2) . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 H42 120.2(2) . . ?
C3 C4 H4 127.0(4) . . ?
C5 C4 H4 127.0(3) . . ?
C5 C4 C3 105.9(5) . . ?
C42 C41 C40 120.2(4) . . ?
H41 C41 C40 119.9(3) . . ?
H41 C41 C42 119.9(2) . . ?
H10 C10 O4 126.3(5) . . ?
C9 C10 O4 107.3(7) . . ?
C9 C10 H10 126.3(5) . . ?
H32 C32 C33 119.9(3) . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32 119.9(4) . . ?
C13 C12 C11 133.8(5) . . ?
O6 C12 C11 117.6(5) . . ?
O6 C12 C13 108.5(5) . . ?
C13a C12 C11 155.8(13) . . ?
C13a C12 C13 68.5(12) . . ?
C13a C12 O6 40.5(12) . . ?
O6a C12 C11 108.5(4) . . ?
O6a C12 C13 26.8(4) . . ?
O6a C12 O6 133.6(5) . . ?
O6a C12 C13a 94.8(13) . . ?
C34 C35 C36 119.7(5) . . ?
H35 C35 C36 120.2(3) . . ?
H35 C35 C34 120.2(3) . . ?
C30 C29 H29 120.4(3) . . ?
C28 C29 H29 120.4(3) . . ?
C28 C29 C30 119.2(5) . . ?
C4 C3 C2 108.1(6) . . ?
H3 C3 C2 125.9(3) . . ?
H3 C3 C4 125.9(4) . . ?
C5 O2 C2 104.1(5) . . ?
H30 C30 C29 119.5(3) . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 H30 119.5(4) . . ?
C18 C19 C20 120.1(4) . . ?
H19 C19 C20 119.9(2) . . ?
H19 C19 C18 119.9(2) . . ?
H38 C38 C39 119.8(2) . . ?
C37 C38 C39 120.4(4) . . ?
C37 C38 H38 119.8(3) . . ?
C29 C28 C33 120.6(4) . . ?
H28 C28 C33 119.7(2) . . ?
H28 C28 C29 119.7(3) . . ?
H13 C13 C12 125.0(4) . . ?
C14 C13 C12 110.0(7) . . ?
C14 C13 H13 125.0(6) . . ?
H26 C26 C27 120.1(3) . . ?
C25 C26 C27 119.7(5) . . ?
C25 C26 H26 120.1(4) . . ?
C10 C9 C8 107.4(7) . . ?
H9 C9 C8 126.3(6) . . ?
H9 C9 C10 126.3(5) . . ?
C38 C37 C36 120.1(5) . . ?
H37 C37 C36 120.0(3) . . ?
H37 C37 C38 120.0(3) . . ?
H25 C25 C26 119.6(4) . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25 119.6(3) . . ?
C30 C31 C32 120.5(6) . . ?
H31 C31 C32 119.7(4) . . ?
H31 C31 C30 119.7(4) . . ?
H14 C14 C13 126.3(6) . . ?
C15 C14 C13 107.5(8) . . ?
C15 C14 H14 126.3(4) . . ?
H23 C23 C22 119.8(3) . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23 119.8(4) . . ?
C23 C24 C25 120.9(5) . . ?
H24 C24 C25 119.6(3) . . ?
H24 C24 C23 119.6(4) . . ?
H15 C15 C14 125.7(4) . . ?
O6 C15 C14 108.6(7) . . ?
O6 C15 H15 125.7(5) . . ?
C15 O6 C12 105.5(6) . . ?
O2 C5 C4 111.0(5) . . ?
H5 C5 C4 124.5(3) . . ?
H5 C5 O2 124.5(4) . . ?
C3A C2A C1 133.4(7) . . ?
O2A C2A C1 117.1(6) . . ?
O2A C2A C3A 109.4(6) . . ?
C3A C4A H4A 125.7(4) . . ?
C5A C4A H4A 125.7(4) . . ?
C5A C4A C3A 108.7(6) . . ?
C4A C3A C2A 106.6(6) . . ?
H3A C3A C2A 126.7(5) . . ?
H3A C3A C4A 126.7(4) . . ?
C5A O2A C2A 107.4(5) . . ?
O2A C5A C4A 107.8(6) . . ?
H5A C5A C4A 126.1(4) . . ?
H5A C5A O2A 126.1(5) . . ?
C7a C8a H8a 125.6(5) . . ?
C9a C8a H8a 125.6(5) . . ?
C9a C8a C7a 108.9(7) . . ?
C10a O4a C7a 108.6(6) . . ?
C8a C7a C6 131.8(7) . . ?
O4a C7a C6 120.5(6) . . ?
O4a C7a C8a 107.4(6) . . ?
H10a C10a O4a 126.0(4) . . ?
C9a C10a O4a 107.9(6) . . ?
C9a C10a H10a 126.0(4) . . ?
C10a C9a C8a 107.0(6) . . ?
H9a C9a C8a 126.5(5) . . ?
H9a C9a C10a 126.5(4) . . ?
H13a C13a C12 113.6(13) . . ?
C14a C13a C12 133(2) . . ?
C14a C13a H13a 113.6(12) . . ?
H14a C14a C13a 129.9(12) . . ?
C15a C14a C13a 100.2(14) . . ?
C15a C14a H14a 129.9(8) . . ?
H15a C15a C14a 127.9(7) . . ?
O6a C15a C14a 104.2(14) . . ?
O6a C15a H15a 127.9(10) . . ?
C15a O6a C12 107.5(11) . . ?

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
Cd1 O5 C11 S3 6.41(14) . . . . ?
Cd1 O5 C11 C12 -171.48(19) . . . . ?
Cd1 O1 C1 S1 3.65(18) . . . . ?
Cd1 O1 C1 C2 -173.2(7) . . . . ?
Cd1 O1 C1 C2A -176.8(14) . . . . ?
Cd1 O3 C6 S2 -5.01(15) . . . . ?
Cd1 O3 C6 C7 170.6(6) . . . . ?
Cd1 O3 C6 C7a 177.1(4) . . . . ?
S2 C6 C7 C8 -11.4(8) . . . . ?
S2 C6 C7 O4 171.2(6) . . . . ?
S2 C6 C7a C8a 171.7(7) . . . . ?
S2 C6 C7a O4a -0.6(4) . . . . ?
P1 C21 C16 C17 -175.5(3) . . . . ?
P1 C21 C20 C19 175.4(4) . . . . ?
P1 C27 C22 C23 -178.8(4) . . . . ?
P1 C27 C26 C25 179.1(4) . . . . ?
P1 C33 C32 C31 179.5(5) . . . . ?
P1 C33 C28 C29 -179.4(4) . . . . ?
P2 C51 C46 C47 178.6(3) . . . . ?
P2 C51 C50 C49 -178.4(3) . . . . ?
P2 C39 C34 C35 -177.2(3) . . . . ?
P2 C39 C38 C37 176.7(4) . . . . ?
P2 C45 C40 C41 178.3(3) . . . . ?
P2 C45 C44 C43 -175.6(3) . . . . ?
S3 C11 C12 C13 -4.8(6) . . . . ?
S3 C11 C12 O6 -179.4(4) . . . . ?
S3 C11 C12 C13a -158(2) . . . . ?
S3 C11 C12 O6a 6.0(5) . . . . ?
S1 C1 C2 C3 -0.9(7) . . . . ?
S1 C1 C2 O2 175.2(7) . . . . ?
S1 C1 C2A C3A -176.8(12) . . . . ?
S1 C1 C2A O2A -0.2(7) . . . . ?
O5 C11 C12 C13 173.1(6) . . . . ?
O5 C11 C12 O6 -1.5(4) . . . . ?
O5 C11 C12 C13a 20(2) . . . . ?
O5 C11 C12 O6a -176.1(5) . . . . ?
O1 C1 C2 C3 176.1(8) . . . . ?
O1 C1 C2 O2 -7.8(6) . . . . ?
O1 C1 C2A C3A 3.7(16) . . . . ?
O1 C1 C2A O2A -179.7(14) . . . . ?
O3 C6 C7 C8 172.8(8) . . . . ?
O3 C6 C7 O4 -4.5(5) . . . . ?
O3 C6 C7a C8a -10.4(7) . . . . ?
O3 C6 C7a O4a 177.3(5) . . . . ?
C21 C16 C17 C18 -1.3(4) . . . . ?
C21 C20 C19 C18 1.1(5) . . . . ?
C1 C2 C3 C4 -179.9(13) . . . . ?
C1 C2 O2 C5 -179.6(9) . . . . ?
C1 C2A C3A C4A 176.0(18) . . . . ?
C1 C2A O2A C5A -177.0(15) . . . . ?
C51 C46 C47 C48 -0.4(5) . . . . ?
C51 C50 C49 C48 -0.0(4) . . . . ?
C27 C22 C23 C24 -0.3(6) . . . . ?
C27 C26 C25 C24 -0.5(6) . . . . ?
C8 C7 O4 C10 3.9(11) . . . . ?
C8 C7 C6 C7a 86(4) . . . . ?
C8 C9 C10 O4 1.9(9) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
O4 C7 C6 C7a -91(4) . . . . ?
C33 C32 C31 C30 0.9(7) . . . . ?
C33 C28 C29 C30 -1.0(6) . . . . ?
C46 C47 C48 C49 1.5(5) . . . . ?
C7 C6 C7a C8a 86(7) . . . . ?
C7 C6 C7a O4a -86(7) . . . . ?
C39 C34 C35 C36 -1.7(5) . . . . ?
C39 C38 C37 C36 2.6(6) . . . . ?
C6 C7a C8a C9a -173.1(9) . . . . ?
C6 C7a O4a C10a 176.5(7) . . . . ?
C11 C12 C13 C14 -174.4(10) . . . . ?
C11 C12 O6 C15 176.9(6) . . . . ?
C11 C12 C13a C14a 171(3) . . . . ?
C11 C12 O6a C15a -175.8(7) . . . . ?
C45 C40 C41 C42 -3.1(5) . . . . ?
C45 C44 C43 C42 -1.9(5) . . . . ?
C43 C42 C41 C40 0.6(5) . . . . ?
C2 C3 C4 C5 -3.6(10) . . . . ?
C2 O2 C5 C4 0.2(9) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C32 C31 C30 C29 -1.8(10) . . . . ?
C12 C13 C14 C15 -1.9(8) . . . . ?
C12 O6 C15 C14 -2.1(9) . . . . ?
C12 C13a C14a C15a -8(2) . . . . ?
C12 O6a C15a C14a -1.1(13) . . . . ?
C13 C14 C15 O6 2.5(12) . . . . ?
C26 C25 C24 C23 0.7(8) . . . . ?
C2A C3A C4A C5A 0.8(19) . . . . ?
C2A O2A C5A C4A 0.1(16) . . . . ?
C8a C7a O4a C10a 2.4(8) . . . . ?
C8a C9a C10a O4a 3.9(8) . . . . ?
C13a C14a C15a O6a 3.6(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_restr_chirality_atom_site_label_1
_restr_chirality_atom_site_label_2
_restr_chirality_atom_site_label_3
_restr_chirality_atom_site_label_4
_restr_chirality_site_symmetry_1
_restr_chirality_site_symmetry_2
_restr_chirality_site_symmetry_3
_restr_chirality_site_symmetry_4
_restr_chirality_volume_target
_restr_chirality_weight_param
_restr_chirality_diff
C8 C9 O4 C7 1 1 1 1 0.0000 0.1000 0.1101
C2 C4 C3 O2 1 1 1 1 0.0000 0.1000 -0.1556
C4 C3 O2 C5 1 1 1 1 0.0000 0.1000 -0.0866
C10 C8 C9 O4 1 1 1 1 0.0000 0.1000 -0.0775
C12 C14 C13 O6 1 1 1 1 0.0000 0.1000 -0.0240
C14 C13 O6 C15 1 1 1 1 0.0000 0.1000 -0.1045
C2A C4A C3A O2A 1 1 1 1 0.0000 0.1000 0.0321
C4A C3A O2A C5A 1 1 1 1 0.0000 0.1000 0.0257
C3A C4A O2A C2A 1 1 1 1 0.0000 0.1000 0.0321
C5A C3A C4A O2A 1 1 1 1 0.0000 0.1000 0.0257
C8a C9a O4a C7a 1 1 1 1 0.0000 0.1000 0.0001
C10a C8a C9a O4a 1 1 1 1 0.0000 0.1000 -0.1579

loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C8 C7 1 1.3900 0.0100 0.0202
O4 C10 1 1.3900 0.0100 0.0253
C7 O4 1 1.3900 0.0100 0.0193
C2 C3 1 1.3900 0.0100 0.0445
C4 C5 1 1.3900 0.0100 0.0263
C10 C9 1 1.3900 0.0100 0.0062
C12 C13 1 1.3900 0.0100 0.0719
C3 C4 1 1.3900 0.0100 0.0128
O2 C2 1 1.3900 0.0100 0.0139
C13 C14 1 1.3900 0.0100 0.0135
C9 C8 1 1.3900 0.0100 0.0040
C14 C15 1 1.3900 0.0100 0.0030
C15 O6 1 1.3900 0.0100 0.0116
O6 C12 1 1.3900 0.0100 -0.0521
C5 O2 1 1.3900 0.0100 0.0110
C2A C3A 1 1.3900 0.0100 0.0069
C2A O2A 1 1.3900 0.0100 0.0103
C4A C3A 1 1.3900 0.0100 0.0014
C4A C5A 1 1.3900 0.0100 0.0046
C3A C2A 1 1.3900 0.0100 0.0069
C3A C4A 1 1.3900 0.0100 0.0014
O2A C2A 1 1.3900 0.0100 0.0103
O2A C5A 1 1.3900 0.0100 0.0040
C5A C4A 1 1.3900 0.0100 0.0046
C5A O2A 1 1.3900 0.0100 0.0040
C8a C7a 1 1.3900 0.0100 0.0351
O4a C10a 1 1.3900 0.0100 0.0230
C7a O4a 1 1.3900 0.0100 0.0333
C10a C9a 1 1.3900 0.0100 0.0294
C9a C8a 1 1.3900 0.0100 0.0158

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
O5 C11 1 33
O1 C1 1 33
O3 C6 1 33
C1 C2 1 1
C1 C3 1 12
C1 O2 1 13
C1 C2A 1 1
C1 C3A 1 12
C1 O2A 1 13
C8 O4 1 6
C8 O4 1 20
C8 C7 1 2
C8 C6 1 8
C8 C10 1 10
C8 C9 1 4
O4 C7 1 23
O4 C6 1 27
O4 C10 1 24
O4 C9 1 20
O4 C9 1 28
C7 C6 1 25
C7 C10 1 29
C7 C10 1 20
C7 C9 1 30
C2 C4 1 19
C2 C4 1 14
C2 C3 1 3
C2 O2 1 5
C2 C5 1 15
C4 C3 1 7
C4 O2 1 16
C4 O2 1 19
C4 C5 1 9
C10 C8 1 20
C10 C9 1 26
C12 C13 1 34
C12 C14 1 39
C12 C14 1 21
C12 C15 1 40
C12 O6 1 35
C12 C13a 1 34
C12 C14a 1 39
C12 C15a 1 40
C12 O6a 1 35
C3 O2 1 17
C3 C5 1 19
C3 C5 1 18
O2 C3 1 19
O2 C5 1 11
C13 C14 1 36
C13 C15 1 41
C13 C15 1 21
C9 C7 1 20
C14 C15 1 37
C14 O6 1 21
C14 O6 1 42
C15 C12 1 21
C15 O6 1 38
O6 C13 1 21
C5 C2 1 19
C2A C4A 1 32
C2A C4A 1 14
C2A C3A 1 3
C2A O2A 1 5
C2A C5A 1 15
C2A C5A 1 22
C4A C2A 1 22
C4A C3A 1 7
C4A O2A 1 32
C4A O2A 1 16
C4A C5A 1 9
C3A O2A 1 17
C3A O2A 1 22
C3A C5A 1 18
C3A C5A 1 32
O2A C4A 1 22
O2A C3A 1 32
O2A C5A 1 11
C5A C2A 1 32
C5A C3A 1 22
C8a C6 1 8
C8a O4a 1 6
C8a O4a 1 31
C8a C7a 1 2
C8a C10a 1 10
C8a C9a 1 4
O4a C6 1 27
O4a C7a 1 23
O4a C10a 1 24
O4a C9a 1 31
O4a C9a 1 28
C7a C6 1 25
C7a C10a 1 31
C7a C10a 1 29
C7a C9a 1 30
C10a C8a 1 31
C10a C9a 1 26
C9a C7a 1 31
C13a C14a 1 36
C13a C15a 1 41
C14a C15a 1 37
C14a O6a 1 42
C15a O6a 1 38

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.4532 0.0111 0.0111
2 0.0200 1.3624 0.0074 0.0074
3 0.0200 1.3643 0.0188 0.0188
4 0.0200 1.3801 0.0059 0.0059
5 0.0200 1.3779 0.0018 0.0018
6 0.0400 2.1953 0.0101 0.0101
7 0.0200 1.3829 0.0057 0.0057
8 0.0400 2.5765 0.0445 0.0445
9 0.0200 1.3745 0.0108 0.0108
10 0.0400 2.2156 0.0168 0.0168
11 0.0200 1.3825 0.0035 0.0035
12 0.0400 2.5979 0.0032 0.0032
13 0.0400 2.3935 0.0143 0.0143
14 0.0400 2.2137 0.0092 0.0092
15 0.0400 2.2006 0.0283 0.0283
16 0.0400 2.2504 0.0106 0.0106
17 0.0400 2.2467 0.0085 0.0085
18 0.0400 2.2212 0.0329 0.0329
19 0.0200 2.2129 0.0325 0.0481
20 0.0200 2.2243 0.0123 0.0189
21 0.0200 2.2333 0.0146 0.0264
22 0.0200 2.2402 0.0130 0.0173
23 0.0200 1.3637 0.0070 0.0070
24 0.0200 1.3658 0.0012 0.0012
25 0.0200 1.4520 0.0331 0.0331
26 0.0200 1.3722 0.0116 0.0116
27 0.0400 2.4389 0.0292 0.0292
28 0.0400 2.2096 0.0043 0.0043
29 0.0400 2.2230 0.0108 0.0108
30 0.0400 2.2281 0.0078 0.0078
31 0.0200 2.2044 0.0119 0.0191
32 0.0200 2.2402 0.0130 0.0173
33 0.0010 1.2337 0.0005 0.0007
34 0.0200 1.2203 0.0978 0.0978
35 0.0200 1.4811 0.0390 0.0390
36 0.0200 1.3307 0.0458 0.0458
37 0.0200 1.3872 0.0002 0.0002
38 0.0200 1.3932 0.0148 0.0148
39 0.0400 2.2073 0.0005 0.0005
40 0.0400 2.3037 0.0589 0.0589
41 0.0400 2.1399 0.0884 0.0884
42 0.0400 2.2255 0.0202 0.0202

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
S2 O3 0.004000 0.004863 -0.008870 -0.004089
S2 O3 0.004000 0.004863 -0.008870 -0.004089
S2 C7 0.004000 0.007596 -0.018533 0.005272
S2 C6 0.004000 0.006749 -0.004343 -0.003502
S2 C6 0.004000 0.006749 -0.004343 -0.003502
S2 C7a 0.004000 0.006615 -0.008010 -0.001572
S3 O5 0.004000 -0.028429 0.013049 -0.007372
S3 O5 0.004000 -0.028429 0.013049 -0.007372
S3 C11 0.004000 -0.022610 0.018823 0.006217
S3 C11 0.004000 -0.022610 0.018823 0.006217
S3 C12 0.004000 0.018353 0.035034 0.005227
S3 C12 0.004000 0.018353 0.035034 0.005227
S1 O1 0.004000 -0.035699 0.012988 -0.003671
S1 O1 0.004000 -0.035699 0.012988 -0.003671
S1 C1 0.004000 -0.019606 -0.003449 -0.002333
S1 C1 0.004000 -0.019606 -0.003449 -0.002333
S1 C2 0.004000 -0.002629 -0.005574 0.003569
S1 C2A 0.004000 -0.006683 -0.014100 0.003623
O5 C11 0.004000 -0.014434 -0.002900 0.001612
O5 C11 0.004000 -0.014434 -0.002900 0.001612
O5 C12 0.004000 -0.037410 -0.002264 -0.006205
O5 C12 0.004000 -0.037410 -0.002264 -0.006205
O1 C1 0.004000 0.000178 -0.006146 -0.001616
O1 C1 0.004000 0.000178 -0.006146 -0.001616
O1 C2 0.004000 0.021496 -0.007075 -0.003857
O1 C2A 0.004000 0.017555 0.001614 0.002948
O3 C7 0.004000 -0.014717 -0.012170 0.006291
O3 C6 0.004000 -0.000456 -0.008805 -0.002600
O3 C6 0.004000 -0.000456 -0.008805 -0.002600
O3 C7a 0.004000 -0.008774 -0.029736 0.000320
C1 C2 0.004000 0.011094 -0.004647 -0.002572
C1 C3 0.004000 0.013149 -0.006021 -0.007349
C1 O2 0.004000 0.005591 -0.000850 0.009477
C1 C2A 0.004000 0.007238 -0.000469 -0.001055
C1 C3A 0.004000 0.006186 -0.002712 0.008546
C1 O2A 0.004000 0.010372 0.007083 0.001620
C8 O4 0.004000 0.006677 0.002915 -0.010921
C8 C7 0.004000 -0.001074 0.001739 -0.003537
C8 C6 0.004000 -0.013257 -0.000652 -0.001885
C8 C10 0.004000 0.001906 -0.006005 -0.005066
C8 C9 0.004000 -0.000473 -0.004557 -0.000786
O4 C7 0.004000 0.008080 0.003339 -0.000824
O4 C6 0.004000 0.007628 0.024716 -0.007981
O4 C10 0.004000 -0.000281 -0.003381 -0.002300
O4 C9 0.004000 0.001786 -0.000071 0.014931
C7 C6 0.004000 -0.004953 0.006568 -0.001139
C7 C10 0.004000 -0.003141 -0.009983 0.002434
C7 C9 0.004000 -0.002431 -0.003720 0.007237
C6 C8a 0.004000 0.007023 -0.021614 -0.000545
C6 O4a 0.004000 -0.010163 -0.011293 -0.005357
C6 C7a 0.004000 -0.002851 -0.011196 -0.002470
C11 C12 0.004000 -0.004495 0.002723 -0.003864
C11 C12 0.004000 -0.004495 0.002723 -0.003864
C11 C13 0.004000 -0.026245 -0.001520 -0.003265
C11 O6 0.004000 0.008579 0.015602 -0.002436
C11 C13a 0.004000 0.009215 0.009158 -0.004981
C11 O6a 0.004000 -0.043016 -0.022095 -0.024665
C2 C4 0.004000 0.002640 -0.008657 0.002895
C2 C3 0.004000 0.010531 0.004836 -0.001376
C2 O2 0.004000 0.002888 0.010308 -0.003705
C2 C5 0.004000 -0.005508 -0.000973 -0.002178
C4 C3 0.004000 -0.002629 -0.000994 0.000592
C4 O2 0.004000 0.008921 0.001557 -0.009457
C4 C5 0.004000 0.010893 -0.002618 -0.007281
C10 C9 0.004000 -0.002753 -0.003211 0.011266
C12 C13 0.004000 -0.002492 0.008838 0.012110
C12 C14 0.004000 -0.017628 0.004295 -0.005855
C12 C15 0.004000 0.007755 -0.010182 0.018845
C12 O6 0.004000 -0.005626 0.011045 0.017567
C12 C13a 0.004000 0.007151 0.010375 -0.002978
C12 C14a 0.004000 0.001119 0.003984 -0.000454
C12 C15a 0.004000 -0.022192 -0.011118 -0.004369
C12 O6a 0.004000 -0.017494 -0.017717 -0.018194
C3 O2 0.004000 0.018881 -0.004444 -0.008647
C3 C5 0.004000 0.012814 0.008103 -0.007701
O2 C5 0.004000 -0.001376 -0.003534 0.000288
C13 C14 0.004000 -0.003888 0.003751 -0.008023
C13 C15 0.004000 -0.015935 0.019802 -0.007827
C13 O6 0.004000 -0.022061 -0.000709 -0.015747
C14 C15 0.004000 -0.009968 0.002875 -0.002489
C14 O6 0.004000 -0.016582 -0.010251 0.003964
C15 O6 0.004000 -0.008461 0.002303 -0.005316
C2A C4A 0.004000 0.006776 -0.002968 0.009268
C2A C3A 0.004000 -0.001541 0.004878 0.002344
C2A O2A 0.004000 0.007615 0.001526 -0.000156
C2A C5A 0.004000 0.014496 0.001724 -0.001026
C4A C3A 0.004000 0.006415 -0.001645 0.000950
C4A O2A 0.004000 0.003050 -0.003631 -0.006937
C4A C5A 0.004000 0.006475 0.002123 -0.006693
C3A O2A 0.004000 0.010561 0.002316 0.001567
C3A C5A 0.004000 0.009515 0.008888 -0.005170
O2A C5A 0.004000 0.006887 0.002091 0.000531
C8a O4a 0.004000 0.013559 -0.010217 -0.001520
C8a C7a 0.004000 0.012638 0.008433 0.004232
C8a C10a 0.004000 -0.018861 -0.001801 -0.005337
C8a C9a 0.004000 -0.012310 -0.005337 -0.007912
O4a C7a 0.004000 -0.005275 0.013061 0.005006
O4a C10a 0.004000 -0.001618 -0.006660 -0.006370
O4a C9a 0.004000 0.021844 -0.019370 0.001913
C7a C10a 0.004000 -0.013426 -0.003495 -0.008162
C7a C9a 0.004000 0.003125 -0.024753 -0.002746
C10a C9a 0.004000 0.010348 0.010880 -0.001306
C13a C14a 0.004000 0.000772 0.004440 0.003940
C13a C15a 0.004000 -0.011559 -0.010241 0.003868
C13a O6a 0.004000 -0.009991 -0.014250 0.000122
C14a C15a 0.004000 -0.001054 -0.003127 -0.000763
C14a O6a 0.004000 -0.007308 -0.003096 0.003033
C15a O6a 0.004000 -0.009941 -0.006597 -0.000114

