# 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 2021

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

data_zn_4t_lt_mo
_database_code_depnum_ccdc_archive 'CCDC 2075891'
loop_
_audit_author_name
_audit_author_address
'PRETAM KUMAR'
;University of Jammu
India
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-09-21 downloaded from the CCDC.
;
_audit_creation_date             2021-08-12
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H52 O4 P2 S4 Zn'
_chemical_formula_sum            'C40 H52 O4 P2 S4 Zn'
_chemical_formula_weight         852.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C320 H416 O32 P16 S32 Zn8'
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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.0546(5)
_cell_length_b                   13.3289(3)
_cell_length_c                   30.1770(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.394(2)
_cell_angle_gamma                90.00
_cell_volume                     8466.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4966
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      27.9830
_cell_measurement_theta_min      1.9350
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 5 -36 0.0966
-15 -5 36 0.0966
27 -4 16 0.1250
-27 4 -16 0.1250
-17 -15 -12 0.0559
17 15 12 0.0559
-23 10 14 0.1172
-5 11 -33 0.1214
20 -14 8 0.1077
-8 9 36 0.0800
0 19 -6 0.0902
9 -3 -41 0.0887
-5 -14 29 0.1145
5 4 41 0.0898
4 3 -42 0.0900
-29 -5 0 0.0793
27 0 -19 0.1167

_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.112
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
14.9631 4.9399 -35.9853 0.0711 0.2494 0.9752
-14.9631 -4.9399 35.9853 -0.0711 -0.2494 -0.9752
26.9936 -3.9426 16.0001 0.2136 0.9735 -0.1916
-26.9936 3.9426 -16.0001 -0.2136 -0.9735 0.1916
-16.9296 -14.9851 -11.9484 -0.9751 -0.2878 -0.1146
16.9296 14.9851 11.9484 0.9751 0.2878 0.1146
-23.0160 9.9737 13.9593 0.3665 -0.8590 -0.3281
-5.0418 10.9111 -33.0057 0.1839 -0.4780 0.8450
20.0367 -13.9294 8.0347 -0.3941 0.9169 -0.2333
-8.0225 9.0221 35.9455 0.6557 -0.2961 -0.6979
-0.0731 18.9321 -6.0497 0.8419 -0.3805 0.4295
8.9981 -3.0476 -40.9587 -0.4069 0.1965 0.9085
-4.9386 -13.9156 29.0170 -0.4572 0.2090 -0.8864
4.9858 4.0550 40.9565 0.5906 0.2215 -0.7805
3.9796 2.9286 -41.9753 -0.1821 -0.0767 0.9848
-28.9555 -5.0063 0.0130 -0.5184 -0.8104 -0.3115
26.9738 -0.0093 -18.9838 0.0998 0.7772 0.6260

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            13538
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.81
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00 110.00   1.00  140.00    --   26.84 178.00 -60.00   70
  2  ω     70.00 116.00   1.00  140.00    --   26.84 178.00 150.00   46
  3  ω    -44.00  56.00   1.00  140.00    --   26.84 -19.00 -30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0097401000
_diffrn_orient_matrix_UB_12      0.0472410000
_diffrn_orient_matrix_UB_13      0.0085582000
_diffrn_orient_matrix_UB_21      0.0312505000
_diffrn_orient_matrix_UB_22      -0.0188677000
_diffrn_orient_matrix_UB_23      0.0034725000
_diffrn_orient_matrix_UB_31      0.0080126000
_diffrn_orient_matrix_UB_32      0.0158176000
_diffrn_orient_matrix_UB_33      -0.0215978000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6427
_reflns_number_total             9100
_reflns_odcompleteness_completeness 98.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.101
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         9100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1201P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.2016
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C35(H35), C15(H15), C13(H13), C36(H36), C32(H32), C33(H33), C2(H2),
 C3(H3), C22(H22), C12(H12), C6(H6), C23(H23), C25(H25), C26(H26), C5(H5)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C10(H10A,H10B,
 H10C), C9(H9A,H9B,H9C), C38(H38A,H38B,H38C), C8(H8A,H8B,H8C), C28(H28A,H28B,
 H28C), C40(H40A,H40B,H40C), C30(H30A,H30B,H30C), C39(H39A,H39B,H39C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Zn1 Zn 0.58071(2) 0.36535(4) 0.711710(14) 0.02392(16) Uani 1 d . . .
S4 S 0.42428(5) 0.32021(8) 0.71354(3) 0.0253(2) Uani 1 d . . .
P2 P 0.43849(5) 0.45215(8) 0.68479(3) 0.0216(2) Uani 1 d . . .
S2 S 0.69297(5) 0.36742(8) 0.69455(3) 0.0253(2) Uani 1 d . . .
S3 S 0.52711(5) 0.50564(8) 0.68538(3) 0.0256(2) Uani 1 d . . .
P1 P 0.66624(5) 0.24245(8) 0.66397(3) 0.0215(2) Uani 1 d . . .
S1 S 0.57248(5) 0.22439(9) 0.66471(4) 0.0320(3) Uani 1 d . . .
O4 O 0.41139(13) 0.4480(2) 0.63497(8) 0.0250(6) Uani 1 d . . .
O1 O 0.70390(14) 0.1517(2) 0.68601(9) 0.0257(6) Uani 1 d . . .
O3 O 0.39115(14) 0.5310(2) 0.70553(9) 0.0259(6) Uani 1 d . . .
O2 O 0.69258(15) 0.2345(2) 0.61495(9) 0.0295(7) Uani 1 d . . .
C1 C 0.69829(18) 0.0491(3) 0.67569(12) 0.0216(8) Uani 1 d . . .
C31 C 0.44061(19) 0.3898(3) 0.60197(12) 0.0240(8) Uani 1 d . . .
C16 C 0.7470(2) 0.3058(3) 0.55511(12) 0.0255(9) Uani 1 d . . .
H16 H 0.7740 0.2505 0.5562 0.031 Uiso 1 calc . . R
C11 C 0.6975(2) 0.3140(3) 0.58443(12) 0.0244(8) Uani 1 d . . .
C34 C 0.49563(19) 0.2793(3) 0.53493(12) 0.0269(9) Uani 1 d . . .
C21 C 0.39406(19) 0.6349(3) 0.69518(13) 0.0249(9) Uani 1 d . . .
C35 C 0.5063(2) 0.3807(3) 0.53884(13) 0.0303(10) Uani 1 d . . .
H35 H 0.5319 0.4124 0.5184 0.036 Uiso 1 calc . . R
C4 C 0.69547(19) -0.1587(3) 0.66281(13) 0.0250(9) Uani 1 d . . .
C14 C 0.71601(19) 0.4645(3) 0.52158(12) 0.0242(8) Uani 1 d . . .
C15 C 0.7556(2) 0.3812(3) 0.52427(13) 0.0278(9) Uani 1 d . . .
H15 H 0.7889 0.3759 0.5047 0.033 Uiso 1 calc . . R
C7 C 0.6963(2) -0.2716(3) 0.65460(14) 0.0301(10) Uani 1 d . . .
C13 C 0.6666(2) 0.4692(3) 0.55157(13) 0.0290(9) Uani 1 d . . .
H13 H 0.6395 0.5242 0.5507 0.035 Uiso 1 calc . . R
C36 C 0.4798(2) 0.4370(3) 0.57249(13) 0.0288(9) Uani 1 d . . .
H36 H 0.4883 0.5053 0.5751 0.035 Uiso 1 calc . . R
C32 C 0.4275(2) 0.2891(3) 0.59837(13) 0.0281(9) Uani 1 d . . .
H32 H 0.4006 0.2579 0.6181 0.034 Uiso 1 calc . . R
C33 C 0.4550(2) 0.2354(3) 0.56498(13) 0.0285(9) Uani 1 d . . .
H33 H 0.4461 0.1672 0.5624 0.034 Uiso 1 calc . . R
C2 C 0.6570(2) 0.0089(3) 0.64490(14) 0.0337(10) Uani 1 d . . .
H2 H 0.6301 0.0503 0.6282 0.040 Uiso 1 calc . . R
C3 C 0.6556(2) -0.0945(3) 0.63881(14) 0.0337(10) Uani 1 d . . .
H3 H 0.6271 -0.1215 0.6180 0.040 Uiso 1 calc . . R
C22 C 0.3636(2) 0.6703(3) 0.65746(14) 0.0309(10) Uani 1 d . . .
H22 H 0.3424 0.6267 0.6381 0.037 Uiso 1 calc . . R
C17 C 0.7266(2) 0.5445(3) 0.48657(13) 0.0274(9) Uani 1 d . . .
C12 C 0.6568(2) 0.3937(3) 0.58282(13) 0.0297(9) Uani 1 d . . .
H12 H 0.6232 0.3978 0.6022 0.036 Uiso 1 calc . . R
C20 C 0.7136(2) 0.4983(3) 0.44024(13) 0.0365(11) Uani 1 d . . .
H20A H 0.7435 0.4453 0.4352 0.055 Uiso 1 calc . . GR
H20B H 0.7180 0.5491 0.4180 0.055 Uiso 1 calc . . GR
H20C H 0.6713 0.4716 0.4387 0.055 Uiso 1 calc . . GR
C24 C 0.3963(2) 0.8395(3) 0.67732(15) 0.0322(10) Uani 1 d . . .
C6 C 0.7387(2) -0.0121(3) 0.70025(14) 0.0313(10) Uani 1 d . . .
H6 H 0.7667 0.0153 0.7213 0.038 Uiso 1 calc . . R
C23 C 0.3653(2) 0.7719(4) 0.64900(14) 0.0344(10) Uani 1 d . . .
H23 H 0.3450 0.7962 0.6235 0.041 Uiso 1 calc . . R
C25 C 0.4246(2) 0.7993(4) 0.71580(16) 0.0420(12) Uani 1 d . . .
H25 H 0.4449 0.8420 0.7360 0.050 Uiso 1 calc . . R
C26 C 0.4231(2) 0.6976(4) 0.72460(15) 0.0370(11) Uani 1 d . . .
H26 H 0.4419 0.6725 0.7505 0.044 Uiso 1 calc . . R
C5 C 0.7370(2) -0.1142(4) 0.69320(15) 0.0377(11) Uani 1 d . . .
H5 H 0.7648 -0.1549 0.7095 0.045 Uiso 1 calc . . R
C37 C 0.5259(2) 0.2153(4) 0.49877(14) 0.0339(10) Uani 1 d . . .
C27 C 0.4012(2) 0.9519(4) 0.66795(17) 0.0404(12) Uani 1 d . . .
C18 C 0.6829(2) 0.6351(3) 0.49172(15) 0.0358(11) Uani 1 d . . .
H18A H 0.6394 0.6140 0.4887 0.054 Uiso 1 calc . . GR
H18B H 0.6919 0.6837 0.4693 0.054 Uiso 1 calc . . GR
H18C H 0.6900 0.6645 0.5205 0.054 Uiso 1 calc . . GR
C19 C 0.7956(2) 0.5827(4) 0.48961(17) 0.0413(11) Uani 1 d . . .
H19A H 0.8039 0.6110 0.5184 0.062 Uiso 1 calc . . GR
H19B H 0.8018 0.6330 0.4674 0.062 Uiso 1 calc . . GR
H19C H 0.8242 0.5278 0.4849 0.062 Uiso 1 calc . . GR
C10 C 0.7111(4) -0.3297(4) 0.69766(19) 0.067(2) Uani 1 d . . .
H10A H 0.7531 -0.3131 0.7083 0.101 Uiso 1 calc . . GR
H10B H 0.7085 -0.4004 0.6919 0.101 Uiso 1 calc . . GR
H10C H 0.6808 -0.3118 0.7196 0.101 Uiso 1 calc . . GR
C9 C 0.7487(3) -0.2962(4) 0.62217(19) 0.0549(16) Uani 1 d . . .
H9A H 0.7403 -0.2622 0.5946 0.082 Uiso 1 calc . . GR
H9B H 0.7497 -0.3673 0.6171 0.082 Uiso 1 calc . . GR
H9C H 0.7889 -0.2747 0.6344 0.082 Uiso 1 calc . . GR
C38 C 0.5613(3) 0.1263(4) 0.5209(2) 0.0577(16) Uani 1 d . . .
H38A H 0.5940 0.1513 0.5407 0.087 Uiso 1 calc . . GR
H38B H 0.5801 0.0855 0.4985 0.087 Uiso 1 calc . . GR
H38C H 0.5319 0.0867 0.5373 0.087 Uiso 1 calc . . GR
C8 C 0.6327(3) -0.3095(4) 0.6357(2) 0.0585(16) Uani 1 d . . .
H8A H 0.5990 -0.2852 0.6537 0.088 Uiso 1 calc . . GR
H8B H 0.6326 -0.3815 0.6358 0.088 Uiso 1 calc . . GR
H8C H 0.6267 -0.2855 0.6059 0.088 Uiso 1 calc . . GR
C28 C 0.3734(3) 1.0121(4) 0.7058(2) 0.0650(18) Uani 1 d . . .
H28A H 0.3318 0.9870 0.7121 0.098 Uiso 1 calc . . GR
H28B H 0.3704 1.0814 0.6974 0.098 Uiso 1 calc . . GR
H28C H 0.4005 1.0058 0.7317 0.098 Uiso 1 calc . . GR
C40 C 0.5747(3) 0.2728(4) 0.47273(18) 0.0580(17) Uani 1 d . . .
H40A H 0.5541 0.3262 0.4566 0.087 Uiso 1 calc . . GR
H40B H 0.5946 0.2282 0.4523 0.087 Uiso 1 calc . . GR
H40C H 0.6063 0.3002 0.4928 0.087 Uiso 1 calc . . GR
C30 C 0.3646(3) 0.9808(4) 0.6251(2) 0.0632(17) Uani 1 d . . .
H30A H 0.3790 0.9403 0.6010 0.095 Uiso 1 calc . . GR
H30B H 0.3719 1.0503 0.6186 0.095 Uiso 1 calc . . GR
H30C H 0.3199 0.9699 0.6289 0.095 Uiso 1 calc . . GR
C39 C 0.4734(3) 0.1743(6) 0.46804(19) 0.073(2) Uani 1 d . . .
H39A H 0.4427 0.1393 0.4852 0.110 Uiso 1 calc . . GR
H39B H 0.4915 0.1290 0.4471 0.110 Uiso 1 calc . . GR
H39C H 0.4530 0.2288 0.4525 0.110 Uiso 1 calc . . GR
C29 C 0.4704(3) 0.9790(5) 0.6609(3) 0.076(2) Uani 1 d . . .
H29A H 0.4949 0.9646 0.6873 0.113 Uiso 1 calc . . GR
H29B H 0.4736 1.0492 0.6541 0.113 Uiso 1 calc . . GR
H29C H 0.4864 0.9404 0.6367 0.113 Uiso 1 calc . . GR


_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
Zn1 S4 2.3394(10) 2_656 ?
Zn1 S2 2.4321(11) . ?
Zn1 S3 2.3146(11) . ?
Zn1 P1 2.8510(10) . ?
Zn1 S1 2.3578(12) . ?
S4 Zn1 2.3394(10) 2_656 ?
S4 P2 1.9869(14) . ?
P2 S3 1.9971(15) . ?
P2 O4 1.596(3) . ?
P2 O3 1.588(3) . ?
S2 P1 1.9791(15) . ?
P1 S1 1.9895(15) . ?
P1 O1 1.584(3) . ?
P1 O2 1.596(3) . ?
O4 C31 1.415(4) . ?
O1 C1 1.407(5) . ?
O3 C21 1.422(5) . ?
O2 C11 1.410(5) . ?
C1 C2 1.366(6) . ?
C1 C6 1.381(6) . ?
C31 C36 1.380(5) . ?
C31 C32 1.373(6) . ?
C16 H16 0.9300 . ?
C16 C11 1.388(5) . ?
C16 C15 1.385(6) . ?
C11 C12 1.365(6) . ?
C34 C35 1.374(6) . ?
C34 C33 1.391(6) . ?
C34 C37 1.535(5) . ?
C21 C22 1.376(6) . ?
C21 C26 1.354(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(6) . ?
C4 C7 1.525(6) . ?
C4 C3 1.390(6) . ?
C4 C5 1.385(6) . ?
C14 C15 1.389(6) . ?
C14 C13 1.396(5) . ?
C14 C17 1.521(6) . ?
C15 H15 0.9300 . ?
C7 C10 1.538(7) . ?
C7 C9 1.528(6) . ?
C7 C8 1.527(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.398(6) . ?
C36 H36 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.375(6) . ?
C33 H33 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.391(6) . ?
C3 H3 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.379(6) . ?
C17 C20 1.546(6) . ?
C17 C18 1.527(6) . ?
C17 C19 1.541(6) . ?
C12 H12 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 C23 1.393(6) . ?
C24 C25 1.399(6) . ?
C24 C27 1.528(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.378(6) . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.381(7) . ?
C26 H26 0.9300 . ?
C5 H5 0.9300 . ?
C37 C38 1.545(7) . ?
C37 C40 1.516(7) . ?
C37 C39 1.527(7) . ?
C27 C28 1.524(7) . ?
C27 C30 1.539(8) . ?
C27 C29 1.522(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
S4 Zn1 S2 105.95(4) 2_656 . ?
S4 Zn1 P1 112.53(4) 2_656 . ?
S4 Zn1 S1 111.76(4) 2_656 . ?
S2 Zn1 P1 43.10(3) . . ?
S3 Zn1 S4 120.39(4) . 2_656 ?
S3 Zn1 S2 112.70(4) . . ?
S3 Zn1 P1 126.83(4) . . ?
S3 Zn1 S1 114.16(4) . . ?
S1 Zn1 S2 86.48(4) . . ?
S1 Zn1 P1 43.64(3) . . ?
P2 S4 Zn1 101.78(5) . 2_656 ?
S4 P2 S3 117.56(7) . . ?
O4 P2 S4 109.06(12) . . ?
O4 P2 S3 109.47(11) . . ?
O3 P2 S4 108.14(11) . . ?
O3 P2 S3 110.82(13) . . ?
O3 P2 O4 100.41(15) . . ?
P1 S2 Zn1 79.80(5) . . ?
P2 S3 Zn1 99.34(5) . . ?
S2 P1 S1 111.56(6) . . ?
O1 P1 S2 108.26(12) . . ?
O1 P1 S1 112.94(12) . . ?
O1 P1 O2 99.04(15) . . ?
O2 P1 S2 112.74(12) . . ?
O2 P1 S1 111.69(13) . . ?
P1 S1 Zn1 81.48(5) . . ?
C31 O4 P2 122.0(2) . . ?
C1 O1 P1 127.7(3) . . ?
C21 O3 P2 121.8(2) . . ?
C11 O2 P1 126.1(2) . . ?
C2 C1 O1 125.4(4) . . ?
C2 C1 C6 120.5(4) . . ?
C6 C1 O1 114.1(4) . . ?
C36 C31 O4 118.7(4) . . ?
C32 C31 O4 120.1(3) . . ?
C32 C31 C36 121.1(4) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C11 118.9(4) . . ?
C16 C11 O2 115.2(4) . . ?
C12 C11 O2 123.5(3) . . ?
C12 C11 C16 121.3(4) . . ?
C35 C34 C33 117.4(4) . . ?
C35 C34 C37 122.5(4) . . ?
C33 C34 C37 120.1(4) . . ?
C22 C21 O3 119.6(4) . . ?
C26 C21 O3 118.6(4) . . ?
C26 C21 C22 121.7(4) . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.7(4) . . ?
C36 C35 H35 119.1 . . ?
C3 C4 C7 122.1(4) . . ?
C5 C4 C7 121.4(4) . . ?
C5 C4 C3 116.4(4) . . ?
C15 C14 C13 116.9(4) . . ?
C15 C14 C17 120.2(3) . . ?
C13 C14 C17 122.8(4) . . ?
C16 C15 C14 122.1(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C4 C7 C10 111.2(4) . . ?
C4 C7 C9 109.1(4) . . ?
C4 C7 C8 112.0(4) . . ?
C9 C7 C10 107.3(5) . . ?
C8 C7 C10 107.8(5) . . ?
C8 C7 C9 109.2(5) . . ?
C14 C13 H13 119.0 . . ?
C14 C13 C12 122.0(4) . . ?
C12 C13 H13 119.0 . . ?
C31 C36 C35 118.7(4) . . ?
C31 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.7(4) . . ?
C33 C32 H32 120.7 . . ?
C34 C33 H33 118.8 . . ?
C32 C33 C34 122.3(4) . . ?
C32 C33 H33 118.8 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(4) . . ?
C23 C22 H22 120.8 . . ?
C14 C17 C20 108.8(3) . . ?
C14 C17 C18 112.6(3) . . ?
C14 C17 C19 110.1(4) . . ?
C18 C17 C20 108.3(4) . . ?
C18 C17 C19 107.6(4) . . ?
C19 C17 C20 109.3(4) . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C24 C25 116.4(4) . . ?
C23 C24 C27 123.6(4) . . ?
C25 C24 C27 120.0(4) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 H6 120.4 . . ?
C22 C23 C24 122.4(4) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(4) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 119.4(4) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.6(4) . . ?
C6 C5 H5 118.7 . . ?
C34 C37 C38 108.9(4) . . ?
C40 C37 C34 112.7(4) . . ?
C40 C37 C38 106.6(4) . . ?
C40 C37 C39 110.8(5) . . ?
C39 C37 C34 108.9(4) . . ?
C39 C37 C38 108.8(5) . . ?
C24 C27 C30 111.5(4) . . ?
C28 C27 C24 110.5(4) . . ?
C28 C27 C30 107.7(5) . . ?
C29 C27 C24 109.1(4) . . ?
C29 C27 C28 111.5(5) . . ?
C29 C27 C30 106.5(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
Zn1 S4 P2 S3 81.32(7) 2_656 . . . ?
Zn1 S4 P2 O4 -153.37(11) 2_656 . . . ?
Zn1 S4 P2 O3 -45.05(14) 2_656 . . . ?
Zn1 S2 P1 S1 7.01(6) . . . . ?
Zn1 S2 P1 O1 -117.85(12) . . . . ?
Zn1 S2 P1 O2 133.64(13) . . . . ?
S4 Zn1 S2 P1 106.12(5) 2_656 . . . ?
S4 Zn1 S3 P2 -74.39(6) 2_656 . . . ?
S4 Zn1 S1 P1 -100.32(5) 2_656 . . . ?
S4 P2 S3 Zn1 9.55(8) . . . . ?
S4 P2 O4 C31 -69.6(3) . . . . ?
S4 P2 O3 C21 173.4(3) . . . . ?
P2 O4 C31 C36 -100.2(4) . . . . ?
P2 O4 C31 C32 82.9(4) . . . . ?
P2 O3 C21 C22 84.1(4) . . . . ?
P2 O3 C21 C26 -100.6(4) . . . . ?
S2 Zn1 S3 P2 159.41(5) . . . . ?
S2 Zn1 S1 P1 5.45(5) . . . . ?
S2 P1 S1 Zn1 -7.20(6) . . . . ?
S2 P1 O1 C1 177.8(3) . . . . ?
S2 P1 O2 C11 -38.9(4) . . . . ?
S3 Zn1 S2 P1 -120.26(5) . . . . ?
S3 Zn1 S1 P1 118.79(5) . . . . ?
S3 P2 O4 C31 60.2(3) . . . . ?
S3 P2 O3 C21 43.2(3) . . . . ?
P1 Zn1 S3 P2 111.91(5) . . . . ?
P1 O1 C1 C2 -2.0(6) . . . . ?
P1 O1 C1 C6 178.8(3) . . . . ?
P1 O2 C11 C16 149.3(3) . . . . ?
P1 O2 C11 C12 -31.4(6) . . . . ?
S1 Zn1 S2 P1 -5.51(5) . . . . ?
S1 Zn1 S3 P2 62.83(6) . . . . ?
S1 P1 O1 C1 53.7(3) . . . . ?
S1 P1 O2 C11 87.7(3) . . . . ?
O4 P2 S3 Zn1 -115.56(12) . . . . ?
O4 P2 O3 C21 -72.4(3) . . . . ?
O4 C31 C36 C35 -177.2(4) . . . . ?
O4 C31 C32 C33 177.8(4) . . . . ?
O1 P1 S1 Zn1 115.01(12) . . . . ?
O1 P1 O2 C11 -153.1(3) . . . . ?
O1 C1 C2 C3 -178.6(4) . . . . ?
O1 C1 C6 C5 179.5(4) . . . . ?
O3 P2 S3 Zn1 134.59(12) . . . . ?
O3 P2 O4 C31 176.9(3) . . . . ?
O3 C21 C22 C23 177.8(3) . . . . ?
O3 C21 C26 C25 -177.9(4) . . . . ?
O2 P1 S1 Zn1 -134.39(12) . . . . ?
O2 P1 O1 C1 -64.5(3) . . . . ?
O2 C11 C12 C13 179.1(4) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C1 C6 C5 C4 -1.1(7) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
C16 C11 C12 C13 -1.6(7) . . . . ?
C11 C16 C15 C14 -0.4(7) . . . . ?
C34 C35 C36 C31 -1.5(7) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C35 C34 C33 C32 -1.9(7) . . . . ?
C35 C34 C37 C38 126.0(5) . . . . ?
C35 C34 C37 C40 7.9(6) . . . . ?
C35 C34 C37 C39 -115.6(5) . . . . ?
C14 C13 C12 C11 1.1(7) . . . . ?
C15 C16 C11 O2 -179.4(4) . . . . ?
C15 C16 C11 C12 1.2(7) . . . . ?
C15 C14 C13 C12 -0.4(6) . . . . ?
C15 C14 C17 C20 65.7(5) . . . . ?
C15 C14 C17 C18 -174.2(4) . . . . ?
C15 C14 C17 C19 -54.0(5) . . . . ?
C7 C4 C3 C2 -177.0(4) . . . . ?
C7 C4 C5 C6 177.9(4) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C13 C14 C17 C20 -113.1(4) . . . . ?
C13 C14 C17 C18 7.1(6) . . . . ?
C13 C14 C17 C19 127.2(4) . . . . ?
C36 C31 C32 C33 0.9(6) . . . . ?
C32 C31 C36 C35 -0.3(6) . . . . ?
C33 C34 C35 C36 2.6(6) . . . . ?
C33 C34 C37 C38 -55.0(6) . . . . ?
C33 C34 C37 C40 -173.1(5) . . . . ?
C33 C34 C37 C39 63.5(6) . . . . ?
C2 C1 C6 C5 0.2(6) . . . . ?
C3 C4 C7 C10 -147.4(5) . . . . ?
C3 C4 C7 C9 94.4(5) . . . . ?
C3 C4 C7 C8 -26.7(6) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C22 C21 C26 C25 -2.7(7) . . . . ?
C17 C14 C15 C16 -178.9(4) . . . . ?
C17 C14 C13 C12 178.5(4) . . . . ?
C24 C25 C26 C21 0.5(7) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
C23 C24 C25 C26 1.6(7) . . . . ?
C23 C24 C27 C28 122.9(5) . . . . ?
C23 C24 C27 C30 3.2(6) . . . . ?
C23 C24 C27 C29 -114.2(5) . . . . ?
C25 C24 C23 C22 -1.6(7) . . . . ?
C25 C24 C27 C28 -57.8(6) . . . . ?
C25 C24 C27 C30 -177.6(5) . . . . ?
C25 C24 C27 C29 65.0(6) . . . . ?
C26 C21 C22 C23 2.6(6) . . . . ?
C5 C4 C7 C10 35.9(6) . . . . ?
C5 C4 C7 C9 -82.3(5) . . . . ?
C5 C4 C7 C8 156.7(5) . . . . ?
C5 C4 C3 C2 -0.1(6) . . . . ?
C37 C34 C35 C36 -178.3(4) . . . . ?
C37 C34 C33 C32 179.0(4) . . . . ?
C27 C24 C23 C22 177.6(4) . . . . ?
C27 C24 C25 C26 -177.7(4) . . . . ?

_olex2_date_sample_data_collection 2021-03-01
_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 11.705
_oxdiff_exptl_absorpt_empirical_full_min 0.441
####################################################################### 
# 
# 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_scs
_database_code_depnum_ccdc_archive 'CCDC 2110448'
loop_
_audit_author_name
_audit_author_address
'PRETAM KUMAR'
;University of Jammu
India
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2021-09-21 downloaded from the CCDC.
;
_audit_creation_date             2021-09-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C80 H104 Cd2 O8 P4 S8'
_chemical_formula_sum            'C80 H104 Cd2 O8 P4 S8'
_chemical_compound_source        synthesized
_chemical_formula_weight         1798.79
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      150(2)
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'

_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'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.083(3)
_cell_length_b                   13.084(3)
_cell_length_c                   16.602(3)
_cell_angle_alpha                70.284(18)
_cell_angle_beta                 88.794(17)
_cell_angle_gamma                62.94(3)
_cell_volume                     2172.8(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2568
_cell_measurement_temperature    150.01(15)
_cell_measurement_theta_max      27.8510
_cell_measurement_theta_min      2.1070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             932
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 14 -4 0.1082
-15 -15 -7 0.0858
5 7 22 0.0820
-5 -7 -22 0.0820
11 1 -17 0.1136
-14 -5 13 0.1405
-4 -17 -16 0.1180
5 -13 -7 0.1205
3 17 3 0.1314
-2 14 17 0.1423
4 -9 10 0.1007
2 2 -21 0.0770
-12 -16 1 0.0804
16 5 5 0.1105
3 13 -9 0.1043
-14 -1 -7 0.1333
-8 0 -17 0.1131

_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.164
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1546
_diffrn_reflns_av_unetI/netI     0.1810
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11522
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.857
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00 107.00   1.00   10.91    --   26.84  77.00   0.00  120
  2  ω    -14.00 106.00   1.00   10.91    --   26.84  77.00-120.00  120
  3  ω    -13.00 106.00   1.00   10.91    --   26.84  77.00 120.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4876
_reflns_number_total             8789
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.462
_refine_diff_density_min         -3.365
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1708
_refine_ls_R_factor_gt           0.1284
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2987
_refine_ls_wR_factor_ref         0.3939
_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
2.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C15(H15), C16(H16), C35(H35), C33(H33), C23(H23), C22(H22),
 C36(H36), C25(H25), C12(H12), C13(H13), C6(H6), C5(H5), C26(H26), C3(H3),
 C2(H2)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C39(H39A,H39B,
 H39C), C20(H20A,H20B,H20C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C19(H19A,
 H19B,H19C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C),
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.55888(7) 0.56018(6) 0.58032(4) 0.0382(3) Uani 1 1 d . . . . .
S4 S 0.3680(2) 0.4806(2) 0.55832(15) 0.0336(6) Uani 1 1 d . . . . .
S1 S 0.6890(2) 0.6563(2) 0.61666(17) 0.0385(6) Uani 1 1 d . . . . .
P1 P 0.5381(2) 0.7377(2) 0.66703(16) 0.0340(6) Uani 1 1 d . . . . .
S2 S 0.3938(2) 0.7145(2) 0.64051(17) 0.0397(6) Uani 1 1 d . . . . .
P2 P 0.5137(2) 0.3217(2) 0.63775(16) 0.0324(6) Uani 1 1 d . . . . .
S3 S 0.6409(2) 0.3401(2) 0.69580(16) 0.0396(6) Uani 1 1 d . . . . .
O1 O 0.5021(6) 0.8797(6) 0.6370(4) 0.0342(15) Uani 1 1 d . . . . .
O4 O 0.5692(6) 0.2457(6) 0.5768(4) 0.0381(16) Uani 1 1 d . . . . .
O3 O 0.4680(7) 0.2364(6) 0.7050(4) 0.0379(16) Uani 1 1 d . . . . .
O2 O 0.5744(6) 0.6950(6) 0.7690(4) 0.0379(16) Uani 1 1 d . . . . .
C31 C 0.6774(9) 0.1260(9) 0.6079(6) 0.032(2) Uani 1 1 d . . . . .
C1 C 0.3890(9) 0.9717(9) 0.6463(6) 0.037(2) Uani 1 1 d . . . . .
C32 C 0.7947(9) 0.1169(9) 0.5921(7) 0.040(2) Uani 1 1 d . . . . .
H32 H 0.802943 0.186941 0.562997 0.048 Uiso 1 1 calc R U . . .
C34 C 0.8893(9) -0.1098(9) 0.6636(6) 0.037(2) Uani 1 1 d . . . . .
C4 C 0.1704(9) 1.1753(9) 0.6563(7) 0.039(2) Uani 1 1 d . . . . .
C21 C 0.4126(8) 0.2529(8) 0.7786(5) 0.0294(19) Uani 1 1 d . . . . .
C7 C 0.0542(10) 1.2877(10) 0.6599(7) 0.042(2) Uani 1 1 d . . . . .
C15 C 0.7739(9) 0.3614(9) 0.8919(6) 0.035(2) Uani 1 1 d . . . . .
H15 H 0.857198 0.301119 0.899899 0.042 Uiso 1 1 calc R U . . .
C16 C 0.7405(9) 0.4848(9) 0.8376(6) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.800035 0.506708 0.812882 0.043 Uiso 1 1 calc R U . . .
C35 C 0.7674(10) -0.0923(9) 0.6729(7) 0.042(2) Uani 1 1 d . . . . .
H35 H 0.755636 -0.161381 0.696283 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6128(10) 0.5717(9) 0.8234(6) 0.036(2) Uani 1 1 d . . . . .
C14 C 0.6923(9) 0.3268(8) 0.9323(6) 0.033(2) Uani 1 1 d . . . . .
C37 C 1.0089(10) -0.2383(11) 0.6923(8) 0.050(3) Uani 1 1 d . . . . .
C33 C 0.8990(11) 0.0002(10) 0.6209(7) 0.047(3) Uani 1 1 d . . . . .
H33 H 0.977958 -0.006683 0.612244 0.056 Uiso 1 1 calc R U . . .
C23 C 0.3062(9) 0.3742(10) 0.8639(6) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.273744 0.448488 0.872514 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3662(9) 0.3610(8) 0.7919(6) 0.036(2) Uani 1 1 d . . . . .
H22 H 0.374247 0.426723 0.752985 0.044 Uiso 1 1 calc R U . . .
C36 C 0.6647(9) 0.0222(9) 0.6490(7) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.586138 0.029952 0.660481 0.044 Uiso 1 1 calc R U . . .
C25 C 0.3444(11) 0.1684(10) 0.9057(7) 0.048(3) Uani 1 1 d . . . . .
H25 H 0.335651 0.102177 0.943126 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2956(10) 0.2732(10) 0.9230(6) 0.042(2) Uani 1 1 d . . . . .
C17 C 0.7367(12) 0.1912(10) 0.9931(7) 0.049(3) Uani 1 1 d . . . . .
C12 C 0.5280(10) 0.5400(9) 0.8658(6) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.444497 0.599688 0.858247 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2278(10) 0.2862(11) 0.9995(7) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.5672(10) 0.4178(9) 0.9206(6) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.509483 0.396679 0.949550 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3339(11) 1.0865(11) 0.5767(7) 0.059(3) Uani 1 1 d . . . . .
H6 H 0.368384 1.095418 0.525724 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2281(10) 1.1866(11) 0.5838(8) 0.066(4) Uani 1 1 d . . . . .
H5 H 0.195763 1.262932 0.538577 0.079 Uiso 1 1 calc R U . . .
C38 C 1.1023(10) -0.2426(11) 0.7565(8) 0.054(3) Uani 1 1 d . . . . .
H38A H 1.066678 -0.237025 0.808111 0.081 Uiso 1 1 calc R U . . .
H38B H 1.119130 -0.174612 0.730432 0.081 Uiso 1 1 calc R U . . .
H38C H 1.179308 -0.318817 0.771122 0.081 Uiso 1 1 calc R U . . .
C26 C 0.4062(10) 0.1530(10) 0.8363(6) 0.041(2) Uani 1 1 d . . . . .
H26 H 0.442100 0.077543 0.829066 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2245(13) 1.0619(11) 0.7224(8) 0.069(4) Uani 1 1 d . . . . .
H3 H 0.187464 1.051966 0.772207 0.082 Uiso 1 1 calc R U . . .
C30 C 0.1027(12) 0.2829(13) 0.9828(8) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.121853 0.201409 0.986981 0.093 Uiso 1 1 calc R U . . .
H30B H 0.058465 0.340926 0.925995 0.093 Uiso 1 1 calc R U . . .
H30C H 0.051073 0.304299 1.025347 0.093 Uiso 1 1 calc R U . . .
C40 C 0.9767(11) -0.3406(11) 0.7372(9) 0.063(3) Uani 1 1 d . . . . .
H40A H 0.922391 -0.342422 0.696899 0.094 Uiso 1 1 calc R U . . .
H40B H 0.934790 -0.326155 0.785045 0.094 Uiso 1 1 calc R U . . .
H40C H 1.052598 -0.418336 0.758052 0.094 Uiso 1 1 calc R U . . .
C2 C 0.3337(13) 0.9599(12) 0.7182(8) 0.072(4) Uani 1 1 d . . . . .
H2 H 0.367616 0.884721 0.764626 0.086 Uiso 1 1 calc R U . . .
C39 C 1.0649(11) -0.2551(14) 0.6136(9) 0.078(5) Uani 1 1 d . . . . .
H39A H 1.084106 -0.189375 0.584796 0.116 Uiso 1 1 calc R U . . .
H39B H 1.005812 -0.253826 0.574997 0.116 Uiso 1 1 calc R U . . .
H39C H 1.140591 -0.332767 0.630449 0.116 Uiso 1 1 calc R U . . .
C20 C 0.7861(15) 0.1133(11) 0.9357(10) 0.084(5) Uani 1 1 d . . . . .
H20A H 0.717318 0.133076 0.895135 0.126 Uiso 1 1 calc R U . . .
H20B H 0.824767 0.027238 0.971432 0.126 Uiso 1 1 calc R U . . .
H20C H 0.847061 0.131278 0.904654 0.126 Uiso 1 1 calc R U . . .
C8 C -0.0477(11) 1.3445(14) 0.5821(9) 0.076(5) Uani 1 1 d . . . . .
H8A H -0.013715 1.363714 0.529612 0.114 Uiso 1 1 calc R U . . .
H8B H -0.116681 1.418683 0.584010 0.114 Uiso 1 1 calc R U . . .
H8C H -0.076869 1.286894 0.583620 0.114 Uiso 1 1 calc R U . . .
C10 C -0.0092(13) 1.2525(15) 0.7409(9) 0.088(5) Uani 1 1 d . . . . .
H10A H -0.005772 1.174578 0.750067 0.132 Uiso 1 1 calc R U . . .
H10B H -0.095436 1.314938 0.730885 0.132 Uiso 1 1 calc R U . . .
H10C H 0.034786 1.246537 0.791106 0.132 Uiso 1 1 calc R U . . .
C19 C 0.6317(13) 0.1695(12) 1.0326(8) 0.062(3) Uani 1 1 d . . . . .
H19A H 0.594153 0.221393 1.065416 0.093 Uiso 1 1 calc R U . . .
H19B H 0.665094 0.084581 1.070126 0.093 Uiso 1 1 calc R U . . .
H19C H 0.569095 0.188882 0.987358 0.093 Uiso 1 1 calc R U . . .
C28 C 0.1923(13) 0.4097(13) 1.0100(9) 0.065(4) Uani 1 1 d . . . . .
H28A H 0.144760 0.476852 0.956766 0.098 Uiso 1 1 calc R U . . .
H28B H 0.267470 0.411995 1.024258 0.098 Uiso 1 1 calc R U . . .
H28C H 0.142424 0.417036 1.055607 0.098 Uiso 1 1 calc R U . . .
C18 C 0.8408(13) 0.1475(13) 1.0633(7) 0.071(4) Uani 1 1 d . . . . .
H18A H 0.907745 0.160578 1.038140 0.106 Uiso 1 1 calc R U . . .
H18B H 0.871722 0.061119 1.095852 0.106 Uiso 1 1 calc R U . . .
H18C H 0.809876 0.192724 1.101039 0.106 Uiso 1 1 calc R U . . .
C9 C 0.0877(11) 1.3829(14) 0.6620(12) 0.087(6) Uani 1 1 d . . . . .
H9A H 0.152452 1.347972 0.710516 0.130 Uiso 1 1 calc R U . . .
H9B H 0.014691 1.451263 0.667675 0.130 Uiso 1 1 calc R U . . .
H9C H 0.117574 1.411070 0.609352 0.130 Uiso 1 1 calc R U . . .
C29 C 0.3069(13) 0.1797(15) 1.0848(8) 0.085(5) Uani 1 1 d . . . . .
H29A H 0.374613 0.191012 1.101950 0.127 Uiso 1 1 calc R U . . .
H29B H 0.340587 0.102651 1.076355 0.127 Uiso 1 1 calc R U . . .
H29C H 0.254636 0.179244 1.129127 0.127 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 S4 3.003(3) . ?
Cd1 S4 2.584(3) 2_666 ?
Cd1 S1 2.602(3) . ?
Cd1 P1 3.040(3) . ?
Cd1 S2 2.582(3) . ?
Cd1 S3 2.590(3) . ?
S4 P2 2.020(3) . ?
S1 P1 1.982(4) . ?
P1 S2 1.983(4) . ?
P1 O1 1.592(6) . ?
P1 O2 1.594(7) . ?
P2 S3 1.975(4) . ?
P2 O4 1.583(7) . ?
P2 O3 1.579(7) . ?
O1 C1 1.401(11) . ?
O4 C31 1.431(11) . ?
O3 C21 1.415(11) . ?
O2 C11 1.410(11) . ?
C31 C32 1.395(13) . ?
C31 C36 1.377(13) . ?
C1 C6 1.410(14) . ?
C1 C2 1.353(15) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(14) . ?
C34 C35 1.399(14) . ?
C34 C37 1.556(14) . ?
C34 C33 1.431(14) . ?
C4 C7 1.521(13) . ?
C4 C5 1.377(14) . ?
C4 C3 1.372(15) . ?
C21 C22 1.359(13) . ?
C21 C26 1.371(13) . ?
C7 C8 1.524(15) . ?
C7 C10 1.571(17) . ?
C7 C9 1.485(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.423(13) . ?
C15 C14 1.341(13) . ?
C16 H16 0.9300 . ?
C16 C11 1.403(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.368(13) . ?
C11 C12 1.370(14) . ?
C14 C17 1.551(13) . ?
C14 C13 1.399(14) . ?
C37 C38 1.538(15) . ?
C37 C40 1.512(17) . ?
C37 C39 1.495(15) . ?
C33 H33 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.405(13) . ?
C23 C24 1.414(15) . ?
C22 H22 0.9300 . ?
C36 H36 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.355(14) . ?
C25 C26 1.381(14) . ?
C24 C27 1.512(14) . ?
C17 C20 1.543(17) . ?
C17 C19 1.513(16) . ?
C17 C18 1.491(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.399(13) . ?
C27 C30 1.564(15) . ?
C27 C28 1.544(17) . ?
C27 C29 1.540(16) . ?
C13 H13 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.392(15) . ?
C5 H5 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C26 H26 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.409(16) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C2 H2 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
S4 Cd1 S4 86.47(8) 2_666 . ?
S4 Cd1 S1 104.61(8) 2_666 . ?
S4 Cd1 P1 137.63(8) 2_666 . ?
S4 Cd1 P1 127.40(7) . . ?
S4 Cd1 S3 103.13(9) 2_666 . ?
S1 Cd1 S4 167.60(8) . . ?
S1 Cd1 P1 40.20(8) . . ?
S2 Cd1 S4 145.16(9) . 2_666 ?
S2 Cd1 S4 87.59(8) . . ?
S2 Cd1 S1 80.13(8) . . ?
S2 Cd1 P1 40.27(8) . . ?
S2 Cd1 S3 108.10(9) . . ?
S3 Cd1 S4 73.99(8) . . ?
S3 Cd1 S1 108.12(9) . . ?
S3 Cd1 P1 109.89(8) . . ?
Cd1 S4 Cd1 93.53(8) 2_666 . ?
P2 S4 Cd1 93.48(11) . 2_666 ?
P2 S4 Cd1 77.44(10) . . ?
P1 S1 Cd1 81.89(11) . . ?
S1 P1 Cd1 57.91(10) . . ?
S1 P1 S2 114.61(16) . . ?
S2 P1 Cd1 57.35(10) . . ?
O1 P1 Cd1 136.9(3) . . ?
O1 P1 S1 107.7(3) . . ?
O1 P1 S2 112.4(3) . . ?
O1 P1 O2 100.4(3) . . ?
O2 P1 Cd1 122.7(3) . . ?
O2 P1 S1 110.2(3) . . ?
O2 P1 S2 110.7(3) . . ?
P1 S2 Cd1 82.39(11) . . ?
S3 P2 S4 115.66(16) . . ?
O4 P2 S4 103.2(3) . . ?
O4 P2 S3 113.2(3) . . ?
O3 P2 S4 112.0(3) . . ?
O3 P2 S3 111.2(3) . . ?
O3 P2 O4 100.3(4) . . ?
P2 S3 Cd1 89.15(12) . . ?
C1 O1 P1 124.7(6) . . ?
C31 O4 P2 121.5(6) . . ?
C21 O3 P2 127.8(6) . . ?
C11 O2 P1 120.1(6) . . ?
C32 C31 O4 118.4(8) . . ?
C36 C31 O4 120.5(9) . . ?
C36 C31 C32 121.0(9) . . ?
O1 C1 C6 116.5(9) . . ?
C2 C1 O1 124.8(9) . . ?
C2 C1 C6 118.6(10) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 118.1(9) . . ?
C33 C32 H32 121.0 . . ?
C35 C34 C37 124.2(10) . . ?
C35 C34 C33 115.5(9) . . ?
C33 C34 C37 120.2(9) . . ?
C5 C4 C7 119.1(9) . . ?
C3 C4 C7 124.0(10) . . ?
C3 C4 C5 116.9(9) . . ?
C22 C21 O3 123.0(8) . . ?
C22 C21 C26 121.1(9) . . ?
C26 C21 O3 115.9(8) . . ?
C4 C7 C8 111.7(8) . . ?
C4 C7 C10 111.5(9) . . ?
C8 C7 C10 104.8(11) . . ?
C9 C7 C4 110.3(9) . . ?
C9 C7 C8 108.7(11) . . ?
C9 C7 C10 109.6(11) . . ?
C16 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C14 C15 C16 123.8(9) . . ?
C15 C16 H16 121.8 . . ?
C11 C16 C15 116.4(9) . . ?
C11 C16 H16 121.8 . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.6(9) . . ?
C36 C35 H35 118.7 . . ?
C16 C11 O2 118.6(9) . . ?
C12 C11 O2 120.2(9) . . ?
C12 C11 C16 121.0(9) . . ?
C15 C14 C17 120.8(9) . . ?
C15 C14 C13 118.0(9) . . ?
C13 C14 C17 121.1(9) . . ?
C38 C37 C34 108.6(8) . . ?
C40 C37 C34 111.0(9) . . ?
C40 C37 C38 108.4(10) . . ?
C39 C37 C34 108.4(10) . . ?
C39 C37 C38 110.8(10) . . ?
C39 C37 C40 109.6(11) . . ?
C32 C33 C34 122.5(10) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.3(9) . . ?
C24 C23 H23 120.4 . . ?
C21 C22 C23 120.5(9) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.1(9) . . ?
C35 C36 H36 120.0 . . ?
C24 C25 H25 117.7 . . ?
C24 C25 C26 124.6(10) . . ?
C26 C25 H25 117.7 . . ?
C23 C24 C27 120.4(9) . . ?
C25 C24 C23 116.9(9) . . ?
C25 C24 C27 122.7(10) . . ?
C20 C17 C14 106.0(9) . . ?
C19 C17 C14 113.4(10) . . ?
C19 C17 C20 107.0(10) . . ?
C18 C17 C14 111.8(9) . . ?
C18 C17 C20 108.8(12) . . ?
C18 C17 C19 109.5(10) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(9) . . ?
C13 C12 H12 120.1 . . ?
C24 C27 C30 107.5(9) . . ?
C24 C27 C28 112.7(10) . . ?
C24 C27 C29 111.6(9) . . ?
C28 C27 C30 107.5(10) . . ?
C29 C27 C30 108.8(11) . . ?
C29 C27 C28 108.6(11) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.7(9) . . ?
C12 C13 H13 119.6 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.3(10) . . ?
C5 C6 H6 119.9 . . ?
C4 C5 C6 121.5(10) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C21 C26 C25 117.5(9) . . ?
C21 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C4 C3 H3 118.6 . . ?
C4 C3 C2 122.9(11) . . ?
C2 C3 H3 118.6 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1 C2 C3 119.8(11) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 O1 C1 106.5(7) . . . . ?
Cd1 P1 O2 C11 -2.9(8) . . . . ?
S4 P2 O4 C31 178.7(6) . . . . ?
S4 P2 O3 C21 -73.3(7) . . . . ?
S1 P1 O1 C1 168.1(6) . . . . ?
S1 P1 O2 C11 -67.0(7) . . . . ?
P1 O1 C1 C6 -140.1(9) . . . . ?
P1 O1 C1 C2 43.5(14) . . . . ?
P1 O2 C11 C16 87.3(10) . . . . ?
P1 O2 C11 C12 -97.1(10) . . . . ?
S2 P1 O1 C1 41.0(7) . . . . ?
S2 P1 O2 C11 60.8(7) . . . . ?
P2 O4 C31 C32 -97.1(9) . . . . ?
P2 O4 C31 C36 85.8(10) . . . . ?
P2 O3 C21 C22 14.5(13) . . . . ?
P2 O3 C21 C26 -166.6(7) . . . . ?
S3 P2 O4 C31 53.0(7) . . . . ?
S3 P2 O3 C21 57.8(8) . . . . ?
O1 P1 O2 C11 179.6(7) . . . . ?
O1 C1 C6 C5 -173.8(11) . . . . ?
O1 C1 C2 C3 175.5(12) . . . . ?
O4 P2 O3 C21 177.8(7) . . . . ?
O4 C31 C32 C33 -178.8(8) . . . . ?
O4 C31 C36 C35 175.3(9) . . . . ?
O3 P2 O4 C31 -65.6(7) . . . . ?
O3 C21 C22 C23 176.6(8) . . . . ?
O3 C21 C26 C25 -175.3(9) . . . . ?
O2 P1 O1 C1 -76.6(7) . . . . ?
O2 C11 C12 C13 -179.2(8) . . . . ?
C31 C32 C33 C34 1.9(16) . . . . ?
C1 C6 C5 C4 -4(2) . . . . ?
C32 C31 C36 C35 -1.7(15) . . . . ?
C34 C35 C36 C31 5.1(15) . . . . ?
C4 C3 C2 C1 0(2) . . . . ?
C7 C4 C5 C6 -179.3(12) . . . . ?
C7 C4 C3 C2 -178.6(12) . . . . ?
C15 C16 C11 O2 -179.1(8) . . . . ?
C15 C16 C11 C12 5.3(14) . . . . ?
C15 C14 C17 C20 -62.7(13) . . . . ?
C15 C14 C17 C19 -179.8(10) . . . . ?
C15 C14 C17 C18 55.8(14) . . . . ?
C15 C14 C13 C12 2.3(15) . . . . ?
C16 C15 C14 C17 -177.8(9) . . . . ?
C16 C15 C14 C13 -0.4(15) . . . . ?
C16 C11 C12 C13 -3.6(15) . . . . ?
C35 C34 C37 C38 -123.1(11) . . . . ?
C35 C34 C37 C40 -4.0(14) . . . . ?
C35 C34 C37 C39 116.4(12) . . . . ?
C35 C34 C33 C32 1.2(15) . . . . ?
C11 C12 C13 C14 -0.4(15) . . . . ?
C14 C15 C16 C11 -3.4(14) . . . . ?
C37 C34 C35 C36 178.2(9) . . . . ?
C37 C34 C33 C32 178.3(9) . . . . ?
C33 C34 C35 C36 -4.7(15) . . . . ?
C33 C34 C37 C38 60.0(13) . . . . ?
C33 C34 C37 C40 179.1(10) . . . . ?
C33 C34 C37 C39 -60.5(13) . . . . ?
C23 C24 C27 C30 110.3(12) . . . . ?
C23 C24 C27 C28 -8.0(14) . . . . ?
C23 C24 C27 C29 -130.4(12) . . . . ?
C22 C21 C26 C25 3.6(15) . . . . ?
C22 C23 C24 C25 -0.4(15) . . . . ?
C22 C23 C24 C27 -178.1(9) . . . . ?
C36 C31 C32 C33 -1.7(15) . . . . ?
C25 C24 C27 C30 -67.2(13) . . . . ?
C25 C24 C27 C28 174.6(11) . . . . ?
C25 C24 C27 C29 52.1(15) . . . . ?
C24 C23 C22 C21 0.6(14) . . . . ?
C24 C25 C26 C21 -3.6(17) . . . . ?
C17 C14 C13 C12 179.8(9) . . . . ?
C13 C14 C17 C20 119.9(12) . . . . ?
C13 C14 C17 C19 2.8(14) . . . . ?
C13 C14 C17 C18 -121.6(12) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
C5 C4 C7 C8 54.9(15) . . . . ?
C5 C4 C7 C10 171.8(12) . . . . ?
C5 C4 C7 C9 -66.1(15) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C26 C21 C22 C23 -2.3(15) . . . . ?
C26 C25 C24 C23 2.0(17) . . . . ?
C26 C25 C24 C27 179.6(10) . . . . ?
C3 C4 C7 C8 -126.8(14) . . . . ?
C3 C4 C7 C10 -9.9(16) . . . . ?
C3 C4 C7 C9 112.1(15) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C2 C1 C6 C5 3(2) . . . . ?

_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
;

# start Validation Reply Form
_vrf_PLAT084_scs                 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE:The R values for this structure are higher than expected due to poor single crystal and diffraction quality.
;
# end Validation Reply Form
