# 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_sub-iitm
_database_code_depnum_ccdc_archive 'CCDC 2026504'
loop_
_audit_author_name
_audit_author_address
'Subash Chandra Sahoo'
;Panjab University, Chandigarh, India
India
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;
_publcif_datablock.id            {2c53e1cd-1ce1-4e91-8346-e274fd5a7f7f}

_audit_creation_date             2019-07-25
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H52 Hg O4 P2 S4'
_chemical_formula_sum            'C40 H52 Hg O4 P2 S4'
_chemical_formula_weight         987.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Hg P S C H N O'
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'
Hg Hg -2.3894 9.2266 '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                   10.2272(2)
_cell_length_b                   12.2502(2)
_cell_length_c                   17.0456(3)
_cell_angle_alpha                81.444(2)
_cell_angle_beta                 85.958(2)
_cell_angle_gamma                87.659(2)
_cell_volume                     2105.55(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20015
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4100
_cell_measurement_theta_min      3.4990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27664
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_min         3.239
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -28.00   0.50    5.00    --   -9.95 154.00-134.00   92
  2  ω    -52.00 -27.00   0.50    5.00    --   -9.95 121.00  67.00   50
  3  ω      4.00  29.00   0.50    5.00    --   10.22-121.00 -15.00   50
  4  ω     37.00  75.00   0.50    5.00    --   10.22-154.00-173.00   76
  5  ω    -58.00 -24.00   0.50    5.00    --   -9.95 125.00-180.00   68
  6  ω    -74.00   4.00   0.50    5.00    --   -9.95 -38.00-120.00  156
  7  ω    -23.00  35.00   0.50    5.00    --   -9.95  38.00  90.00  116
  8  ω    -58.00 -15.00   0.50    5.00    --   -9.95 125.00  30.00   86
  9  ω    -58.00 -23.00   0.50    5.00    --   -9.95 125.00 120.00   70
 10  ω      0.00  26.00   0.50    5.00    --   10.22  38.00-180.00   52
 11  ω    -38.00  -7.00   0.50    5.00    --   10.22 132.00-129.15   62
 12  ω    -33.00  -4.00   0.50    5.00    --   10.22 125.00  49.56   58
 13  ω    -11.00  43.00   0.50    5.00    --   10.22 -99.00 -90.00  108
 14  ω    -22.00   7.00   0.50    5.00    --   10.22 -19.00 -30.00   58
 15  ω    -58.00 -32.00   0.50    5.00    --   10.22 -19.00 -30.00   52
 16  ω    -19.00  42.00   0.50    5.00    --   10.22 -99.00  30.00  122
 17  ω    -55.00   7.50   0.50    5.00    --   10.22 -19.00  90.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239850000
_diffrn_orient_matrix_UB_12      -0.0026073000
_diffrn_orient_matrix_UB_13      -0.0376992000
_diffrn_orient_matrix_UB_21      0.0636940000
_diffrn_orient_matrix_UB_22      0.0100528000
_diffrn_orient_matrix_UB_23      -0.0182790000
_diffrn_orient_matrix_UB_31      0.0143659000
_diffrn_orient_matrix_UB_32      -0.0576527000
_diffrn_orient_matrix_UB_33      0.0047899000
_diffrn_oxdiff_ac3_digest_frames 
;
018c8dd51d651682759a106ff5c8ffa40300025e04d
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01bc9c1ba5542e553efd2d4ad621315863e842
;
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7437
_reflns_number_total             8474
_reflns_odcompleteness_completeness 94.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.996
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.075
_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)+(0.0324P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0781
_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:
 C22(H22), C23(H23), C25(H25), C36(H36), C16(H16), C26(H26), C3(H3), C2(H2),
 C35(H35), C12(H12), C13(H13), C15(H15), C32(H32), C33(H33), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C8(H8A,H8B,
 H8C), C40(H40A,H40B,H40C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C39(H39A,H39B,
 H39C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C)
;
_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
Hg1 Hg 0.39912(2) 0.63330(2) 0.44809(2) 0.02390(6) Uani 1 1 d . . . . .
S3 S 0.51309(9) 0.49489(7) 0.38568(6) 0.0224(2) Uani 1 1 d . . . . .
P2 P 0.36706(10) 0.41046(7) 0.34585(6) 0.0209(2) Uani 1 1 d . . . . .
S2 S 0.32743(10) 0.79957(8) 0.49758(7) 0.0275(2) Uani 1 1 d . . . . .
P1 P 0.13899(10) 0.74826(7) 0.50550(6) 0.0230(2) Uani 1 1 d . . . . .
S1 S 0.12332(10) 0.61106(8) 0.46255(7) 0.0296(3) Uani 1 1 d . . . . .
S4 S 0.44123(11) 0.30136(8) 0.28515(7) 0.0317(3) Uani 1 1 d . . . . .
O3 O 0.2630(2) 0.37130(18) 0.41725(15) 0.0217(6) Uani 1 1 d . . . . .
O2 O 0.0480(2) 0.84894(19) 0.46993(15) 0.0252(6) Uani 1 1 d . . . . .
O4 O 0.2679(2) 0.50021(19) 0.30309(15) 0.0240(6) Uani 1 1 d . . . . .
O1 O 0.0793(3) 0.74703(19) 0.59419(16) 0.0291(7) Uani 1 1 d . . . . .
C21 C 0.2914(3) 0.2928(3) 0.4838(2) 0.0186(8) Uani 1 1 d . . . . .
C22 C 0.2725(4) 0.3250(3) 0.5580(2) 0.0213(9) Uani 1 1 d . . . . .
H22 H 0.243637 0.396653 0.563166 0.026 Uiso 1 1 calc R . . . .
C11 C 0.0716(4) 0.9064(3) 0.3926(2) 0.0210(8) Uani 1 1 d . . . . .
C23 C 0.2970(4) 0.2495(3) 0.6247(2) 0.0226(9) Uani 1 1 d . . . . .
H23 H 0.284205 0.271383 0.674672 0.027 Uiso 1 1 calc R . . . .
C31 C 0.2968(4) 0.5612(3) 0.2281(2) 0.0222(9) Uani 1 1 d . . . . .
C1 C 0.1053(4) 0.6579(3) 0.6545(2) 0.0251(9) Uani 1 1 d . . . . .
C17 C 0.1205(4) 1.1000(3) 0.1602(2) 0.0274(9) Uani 1 1 d . . . . .
C4 C 0.1416(4) 0.4893(3) 0.7805(2) 0.0211(8) Uani 1 1 d . . . . .
C14 C 0.1040(4) 1.0306(3) 0.2421(2) 0.0214(8) Uani 1 1 d . . . . .
C25 C 0.3530(4) 0.1120(3) 0.5432(2) 0.0267(9) Uani 1 1 d . . . . .
H25 H 0.378400 0.039620 0.537759 0.032 Uiso 1 1 calc R . . . .
C34 C 0.3457(4) 0.6878(3) 0.0791(2) 0.0228(9) Uani 1 1 d . . . . .
C36 C 0.3225(4) 0.6713(3) 0.2228(2) 0.0294(10) Uani 1 1 d . . . . .
H36 H 0.324295 0.703806 0.268621 0.035 Uiso 1 1 calc R . . . .
C16 C 0.1045(4) 1.0150(3) 0.3856(2) 0.0276(9) Uani 1 1 d . . . . .
H16 H 0.115595 1.047338 0.430558 0.033 Uiso 1 1 calc R . . . .
C26 C 0.3294(4) 0.1863(3) 0.4753(2) 0.0260(9) Uani 1 1 d . . . . .
H26 H 0.339065 0.164201 0.425277 0.031 Uiso 1 1 calc R . . . .
C3 C 0.2218(4) 0.5802(3) 0.7657(2) 0.0278(9) Uani 1 1 d . . . . .
H3 H 0.289209 0.584645 0.798899 0.033 Uiso 1 1 calc R . . . .
C24 C 0.3402(3) 0.1419(3) 0.6185(2) 0.0208(8) Uani 1 1 d . . . . .
C27 C 0.3726(4) 0.0569(3) 0.6905(2) 0.0261(9) Uani 1 1 d . . . . .
C2 C 0.2039(4) 0.6642(3) 0.7030(3) 0.0303(10) Uani 1 1 d . . . . .
H2 H 0.258653 0.724125 0.694150 0.036 Uiso 1 1 calc R . . . .
C37 C 0.3699(4) 0.7550(3) -0.0034(2) 0.0277(9) Uani 1 1 d . . . . .
C35 C 0.3459(4) 0.7336(3) 0.1486(3) 0.0297(10) Uani 1 1 d . . . . .
H35 H 0.362271 0.808279 0.145480 0.036 Uiso 1 1 calc R . . . .
C12 C 0.0541(4) 0.8578(3) 0.3269(3) 0.0322(10) Uani 1 1 d . . . . .
H12 H 0.031403 0.784154 0.332280 0.039 Uiso 1 1 calc R . . . .
C13 C 0.0707(4) 0.9205(3) 0.2521(3) 0.0339(10) Uani 1 1 d . . . . .
H13 H 0.059257 0.887565 0.207382 0.041 Uiso 1 1 calc R . . . .
C15 C 0.1210(4) 1.0758(3) 0.3104(2) 0.0262(9) Uani 1 1 d . . . . .
H15 H 0.144235 1.149250 0.305609 0.031 Uiso 1 1 calc R . . . .
C32 C 0.2925(4) 0.5135(3) 0.1602(3) 0.0327(10) Uani 1 1 d . . . . .
H32 H 0.273471 0.439225 0.163710 0.039 Uiso 1 1 calc R . . . .
C33 C 0.3165(4) 0.5760(3) 0.0872(3) 0.0349(11) Uani 1 1 d . . . . .
H33 H 0.313280 0.543036 0.041634 0.042 Uiso 1 1 calc R . . . .
C7 C 0.1574(4) 0.4022(3) 0.8533(2) 0.0251(9) Uani 1 1 d . . . . .
C38 C 0.4298(5) 0.8668(3) 0.0004(3) 0.0399(12) Uani 1 1 d . . . . .
H38A H 0.368135 0.911548 0.027744 0.060 Uiso 1 1 calc GR . . . .
H38B H 0.450269 0.903554 -0.052508 0.060 Uiso 1 1 calc GR . . . .
H38C H 0.508485 0.855096 0.028520 0.060 Uiso 1 1 calc GR . . . .
C5 C 0.0453(4) 0.4851(3) 0.7278(3) 0.0318(10) Uani 1 1 d . . . . .
H5 H -0.008134 0.424310 0.734945 0.038 Uiso 1 1 calc R . . . .
C6 C 0.0258(4) 0.5683(3) 0.6648(3) 0.0329(10) Uani 1 1 d . . . . .
H6 H -0.039473 0.563633 0.630262 0.040 Uiso 1 1 calc R . . . .
C20 C 0.0682(5) 1.0446(4) 0.0951(3) 0.0432(12) Uani 1 1 d . . . . .
H20A H 0.116824 0.976742 0.091029 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.077454 1.092780 0.045327 0.065 Uiso 1 1 calc GR . . . .
H20C H -0.022780 1.029285 0.107898 0.065 Uiso 1 1 calc GR . . . .
C19 C 0.0483(5) 1.2121(3) 0.1601(3) 0.0456(13) Uani 1 1 d . . . . .
H19A H -0.042279 1.200846 0.177076 0.068 Uiso 1 1 calc GR . . . .
H19B H 0.054582 1.252897 0.107436 0.068 Uiso 1 1 calc GR . . . .
H19C H 0.087385 1.252874 0.195901 0.068 Uiso 1 1 calc GR . . . .
C8 C 0.1053(6) 0.4505(4) 0.9270(3) 0.0507(14) Uani 1 1 d . . . . .
H8A H 0.151956 0.515828 0.930622 0.076 Uiso 1 1 calc GR . . . .
H8B H 0.117474 0.397223 0.973409 0.076 Uiso 1 1 calc GR . . . .
H8C H 0.013588 0.469059 0.923413 0.076 Uiso 1 1 calc GR . . . .
C40 C 0.4627(5) 0.6914(3) -0.0555(3) 0.0415(12) Uani 1 1 d . . . . .
H40A H 0.545910 0.679146 -0.032340 0.062 Uiso 1 1 calc GR . . . .
H40B H 0.474663 0.733329 -0.107634 0.062 Uiso 1 1 calc GR . . . .
H40C H 0.426122 0.621626 -0.059426 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.3025(4) 0.3681(3) 0.8604(3) 0.0449(13) Uani 1 1 d . . . . .
H9A H 0.336185 0.340692 0.812788 0.067 Uiso 1 1 calc GR . . . .
H9B H 0.311164 0.311341 0.905188 0.067 Uiso 1 1 calc GR . . . .
H9C H 0.350968 0.430979 0.867533 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.0800(4) 0.2985(3) 0.8487(3) 0.0356(11) Uani 1 1 d . . . . .
H10A H -0.012143 0.316945 0.850593 0.053 Uiso 1 1 calc GR . . . .
H10B H 0.098479 0.242854 0.892786 0.053 Uiso 1 1 calc GR . . . .
H10C H 0.105524 0.270919 0.799835 0.053 Uiso 1 1 calc GR . . . .
C39 C 0.2381(5) 0.7760(4) -0.0414(3) 0.0497(13) Uani 1 1 d . . . . .
H39A H 0.201141 0.706668 -0.046198 0.075 Uiso 1 1 calc GR . . . .
H39B H 0.251260 0.818596 -0.093216 0.075 Uiso 1 1 calc GR . . . .
H39C H 0.179257 0.815845 -0.008683 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.2669(5) 1.1191(4) 0.1396(3) 0.0505(13) Uani 1 1 d . . . . .
H18A H 0.301435 1.155712 0.179308 0.076 Uiso 1 1 calc GR . . . .
H18B H 0.278286 1.164264 0.088628 0.076 Uiso 1 1 calc GR . . . .
H18C H 0.312568 1.049401 0.137890 0.076 Uiso 1 1 calc GR . . . .
C30 C 0.2865(5) -0.0435(3) 0.6936(3) 0.0497(14) Uani 1 1 d . . . . .
H30A H 0.195800 -0.020724 0.699347 0.075 Uiso 1 1 calc GR . . . .
H30B H 0.307321 -0.097649 0.738061 0.075 Uiso 1 1 calc GR . . . .
H30C H 0.302425 -0.074850 0.645331 0.075 Uiso 1 1 calc GR . . . .
C28 C 0.3507(6) 0.1019(4) 0.7686(3) 0.0571(16) Uani 1 1 d . . . . .
H28A H 0.402760 0.165673 0.767044 0.086 Uiso 1 1 calc GR . . . .
H28B H 0.375625 0.046334 0.811233 0.086 Uiso 1 1 calc GR . . . .
H28C H 0.259630 0.122153 0.776955 0.086 Uiso 1 1 calc GR . . . .
C29 C 0.5163(5) 0.0196(4) 0.6802(3) 0.0594(16) Uani 1 1 d . . . . .
H29A H 0.530254 -0.012828 0.632206 0.089 Uiso 1 1 calc GR . . . .
H29B H 0.537945 -0.034026 0.724781 0.089 Uiso 1 1 calc GR . . . .
H29C H 0.571050 0.082098 0.676986 0.089 Uiso 1 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_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S2 P1 . . 2.0408(14) y
S3 P2 . . 2.0590(14) y
P1 S1 . . 1.9471(14) ?
P1 O1 . . 1.588(3) y
P1 O2 . . 1.587(2) y
P2 S4 . . 1.9106(14) y
P2 O3 . . 1.590(3) y
P2 O4 . . 1.595(2) y
O1 C1 . . 1.414(4) y
O2 C11 . . 1.409(4) y
O3 C21 . . 1.413(4) y
O4 C31 . . 1.400(4) y
Hg1 S1 . . 2.8347(10) y
Hg1 S2 . . 2.3875(9) y
Hg1 S3 . . 2.3591(9) y
C1 C2 . . 1.359(5) y
C1 C6 . . 1.376(5) y
C2 H2 . . 0.9300 y
C3 H3 . . 0.9300 y
C3 C2 . . 1.386(5) y
C4 C3 . . 1.392(5) y
C4 C5 . . 1.387(5) y
C4 C7 . . 1.526(5) y
C5 H5 . . 0.9300 y
C5 C6 . . 1.385(5) y
C6 H6 . . 0.9300 y
C7 C8 . . 1.520(5) y
C7 C9 . . 1.533(5) y
C7 C10 . . 1.538(5) y
C8 H8C . . 0.9600 y
C8 H8B . . 0.9600 y
C8 H8A . . 0.9600 y
C9 H9C . . 0.9600 y
C9 H9B . . 0.9600 y
C9 H9A . . 0.9600 y
C10 H10C . . 0.9600 y
C10 H10B . . 0.9600 y
C10 H10A . . 0.9600 y
C11 C12 . . 1.369(5) y
C11 C16 . . 1.372(5) y
C12 H12 . . 0.9300 y
C12 C13 . . 1.391(6) y
C13 H13 . . 0.9300 y
C14 C13 . . 1.388(5) y
C14 C15 . . 1.385(5) y
C15 H15 . . 0.9300 y
C16 H16 . . 0.9300 y
C16 C15 . . 1.386(5) y
C17 C14 . . 1.526(5) y
C17 C18 . . 1.532(6) y
C17 C19 . . 1.533(5) y
C17 C20 . . 1.521(6) y
C18 H18C . . 0.9600 y
C18 H18B . . 0.9600 y
C18 H18A . . 0.9600 y
C19 H19C . . 0.9600 y
C19 H19B . . 0.9600 y
C19 H19A . . 0.9600 y
C20 H20C . . 0.9600 y
C20 H20B . . 0.9600 y
C20 H20A . . 0.9600 y
C21 C22 . . 1.377(5) y
C21 C26 . . 1.371(5) y
C22 H22 . . 0.9300 y
C22 C23 . . 1.385(5) y
C23 H23 . . 0.9300 y
C23 C24 . . 1.390(5) y
C24 C27 . . 1.533(5) y
C25 H25 . . 0.9300 y
C25 C24 . . 1.382(5) y
C25 C26 . . 1.390(5) y
C26 H26 . . 0.9300 y
C27 C28 . . 1.513(6) y
C27 C29 . . 1.527(6) y
C27 C30 . . 1.534(6) y
C28 H28C . . 0.9600 y
C28 H28B . . 0.9600 y
C28 H28A . . 0.9600 y
C29 H29C . . 0.9600 y
C29 H29B . . 0.9600 y
C29 H29A . . 0.9600 y
C30 H30C . . 0.9600 y
C30 H30B . . 0.9600 y
C30 H30A . . 0.9600 y
C31 C32 . . 1.377(5) y
C31 C36 . . 1.372(5) y
C32 H32 . . 0.9300 y
C32 C33 . . 1.373(5) y
C33 H33 . . 0.9300 y
C34 C33 . . 1.398(5) y
C34 C35 . . 1.384(5) y
C34 C37 . . 1.530(5) y
C35 H35 . . 0.9300 y
C36 H36 . . 0.9300 y
C36 C35 . . 1.387(5) y
C37 C38 . . 1.534(5) y
C37 C39 . . 1.532(6) y
C37 C40 . . 1.525(6) y
C38 H38C . . 0.9600 y
C38 H38B . . 0.9600 y
C38 H38A . . 0.9600 y
C39 H39C . . 0.9600 y
C39 H39B . . 0.9600 y
C39 H39A . . 0.9600 y
C40 H40C . . 0.9600 y
C40 H40B . . 0.9600 y
C40 H40A . . 0.9600 y
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S3 Hg1 S2 . . . 166.15(3) ?
S3 Hg1 S1 . . . 113.75(3) ?
S2 Hg1 S1 . . . 78.46(3) ?
P2 S3 Hg1 . . . 104.06(5) ?
S4 P2 S3 . . . 110.35(6) ?
O3 P2 S3 . . . 109.94(11) ?
O3 P2 S4 . . . 117.60(10) ?
O3 P2 O4 . . . 93.28(13) ?
O4 P2 S3 . . . 107.26(10) ?
O4 P2 S4 . . . 117.02(11) ?
P1 S2 Hg1 . . . 89.36(4) ?
S1 P1 S2 . . . 112.73(6) ?
O2 P1 S2 . . . 108.32(11) ?
O2 P1 S1 . . . 115.95(12) ?
O2 P1 O1 . . . 94.37(13) ?
O1 P1 S2 . . . 108.97(12) ?
O1 P1 S1 . . . 114.94(11) ?
P1 S1 Hg1 . . . 79.19(4) ?
C21 O3 P2 . . . 123.9(2) ?
C11 O2 P1 . . . 122.4(2) ?
C31 O4 P2 . . . 123.2(2) ?
C1 O1 P1 . . . 121.5(2) ?
C22 C21 O3 . . . 117.8(3) ?
C26 C21 O3 . . . 121.1(3) ?
C26 C21 C22 . . . 121.0(3) ?
C21 C22 H22 . . . 120.3 ?
C21 C22 C23 . . . 119.3(3) ?
C23 C22 H22 . . . 120.3 ?
C16 C11 O2 . . . 117.5(3) ?
C12 C11 O2 . . . 121.2(3) ?
C12 C11 C16 . . . 121.2(4) ?
C22 C23 H23 . . . 119.3 ?
C22 C23 C24 . . . 121.5(4) ?
C24 C23 H23 . . . 119.3 ?
C36 C31 O4 . . . 119.1(3) ?
C36 C31 C32 . . . 120.2(4) ?
C32 C31 O4 . . . 120.7(3) ?
C2 C1 O1 . . . 119.8(3) ?
C2 C1 C6 . . . 121.4(4) ?
C6 C1 O1 . . . 118.7(4) ?
C14 C17 C19 . . . 110.4(3) ?
C14 C17 C18 . . . 108.7(3) ?
C20 C17 C14 . . . 112.8(3) ?
C20 C17 C19 . . . 107.9(3) ?
C20 C17 C18 . . . 108.1(4) ?
C18 C17 C19 . . . 108.9(4) ?
C3 C4 C7 . . . 120.6(4) ?
C5 C4 C3 . . . 116.7(4) ?
C5 C4 C7 . . . 122.6(3) ?
C13 C14 C17 . . . 122.1(4) ?
C15 C14 C17 . . . 121.0(3) ?
C15 C14 C13 . . . 117.0(4) ?
C26 C25 H25 . . . 118.8 ?
C24 C25 H25 . . . 118.8 ?
C24 C25 C26 . . . 122.4(3) ?
C35 C34 C37 . . . 122.9(3) ?
C35 C34 C33 . . . 116.6(4) ?
C33 C34 C37 . . . 120.4(4) ?
C31 C36 H36 . . . 120.2 ?
C31 C36 C35 . . . 119.6(4) ?
C35 C36 H36 . . . 120.2 ?
C11 C16 H16 . . . 120.5 ?
C11 C16 C15 . . . 119.0(4) ?
C15 C16 H16 . . . 120.5 ?
C21 C26 C25 . . . 118.5(4) ?
C21 C26 H26 . . . 120.8 ?
C25 C26 H26 . . . 120.8 ?
C4 C3 H3 . . . 119.1 ?
C2 C3 C4 . . . 121.8(4) ?
C2 C3 H3 . . . 119.1 ?
C23 C24 C27 . . . 123.2(4) ?
C25 C24 C23 . . . 117.2(3) ?
C25 C24 C27 . . . 119.7(3) ?
C24 C27 C30 . . . 109.0(3) ?
C28 C27 C24 . . . 113.0(3) ?
C28 C27 C30 . . . 108.6(4) ?
C28 C27 C29 . . . 108.8(4) ?
C29 C27 C24 . . . 108.5(3) ?
C29 C27 C30 . . . 108.8(4) ?
C1 C2 C3 . . . 119.2(4) ?
C1 C2 H2 . . . 120.4 ?
C3 C2 H2 . . . 120.4 ?
C34 C37 C38 . . . 112.1(3) ?
C34 C37 C39 . . . 108.3(3) ?
C40 C37 C34 . . . 110.4(3) ?
C40 C37 C38 . . . 108.3(4) ?
C40 C37 C39 . . . 109.2(4) ?
C39 C37 C38 . . . 108.6(3) ?
C34 C35 C36 . . . 121.9(4) ?
C34 C35 H35 . . . 119.0 ?
C36 C35 H35 . . . 119.0 ?
C11 C12 H12 . . . 120.6 ?
C11 C12 C13 . . . 118.8(4) ?
C13 C12 H12 . . . 120.6 ?
C14 C13 C12 . . . 122.0(4) ?
C14 C13 H13 . . . 119.0 ?
C12 C13 H13 . . . 119.0 ?
C14 C15 C16 . . . 122.0(3) ?
C14 C15 H15 . . . 119.0 ?
C16 C15 H15 . . . 119.0 ?
C31 C32 H32 . . . 120.2 ?
C33 C32 C31 . . . 119.6(4) ?
C33 C32 H32 . . . 120.2 ?
C34 C33 H33 . . . 119.0 ?
C32 C33 C34 . . . 122.1(4) ?
C32 C33 H33 . . . 119.0 ?
C4 C7 C9 . . . 110.0(3) ?
C4 C7 C10 . . . 111.6(3) ?
C8 C7 C4 . . . 108.8(3) ?
C8 C7 C9 . . . 109.6(4) ?
C8 C7 C10 . . . 108.3(4) ?
C9 C7 C10 . . . 108.5(3) ?
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 ?
C4 C5 H5 . . . 118.8 ?
C6 C5 C4 . . . 122.3(4) ?
C6 C5 H5 . . . 118.8 ?
C1 C6 C5 . . . 118.5(4) ?
C1 C6 H6 . . . 120.7 ?
C5 C6 H6 . . . 120.7 ?
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 ?
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 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 ?
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 ?
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 ?
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 ?
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 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 ?
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 ?
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 ?
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 ?
? ? ? ? ? ? ? ?


_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 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.634

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_sub-gjp-hg12
_database_code_depnum_ccdc_archive 'CCDC 2026505'
loop_
_audit_author_name
_audit_author_address
'Subash Chandra Sahoo'
;Panjab University, Chandigarh, India
India
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;
_audit_creation_date             2020-02-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Hg O4 P2 S4'
_chemical_formula_sum            'C32 H36 Hg O4 P2 S4'
_chemical_formula_weight         875.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Hg P O S C H'
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'
Hg Hg -2.3894 9.2266 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6282(4)
_cell_length_b                   11.2271(2)
_cell_length_c                   22.4201(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.821(3)
_cell_angle_gamma                90
_cell_volume                     3524.56(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19621
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.3840
_cell_measurement_theta_min      3.2590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51266
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.420
_diffrn_reflns_theta_min         3.258
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  -4.00   0.50   12.00    --   -9.95 114.00 124.00   90
  2  ω     -1.00  46.00   0.50   12.00    --   10.22-114.00  33.00   94
  3  ω    -37.00 -11.00   0.50   12.00    --   -9.95 -38.00-150.00   52
  4  ω    -53.00 -22.00   0.50   12.00    --   -9.95 125.00  90.00   62
  5  ω    -18.00  53.00   0.50   12.00    --   -9.95  38.00 150.00  142
  6  ω      5.00  59.00   0.50   12.00    --   10.22-125.00 120.00  108
  7  ω    -15.00  27.00   0.50   12.00    --   10.22  77.00  30.00   84
  8  ω     31.00  63.00   0.50   12.00    --   10.22  77.00  30.00   64
  9  ω    -10.00  43.00   0.50   12.00    --   10.22 -99.00 -30.00  106
 10  ω    -16.00  42.00   0.50   12.00    --   10.22 -99.00-120.00  116
 11  ω     12.00  55.00   0.50   12.00    --   10.22-125.00 -60.00   86
 12  ω    -11.00  14.00   0.50   12.00    --   10.22  77.00  60.00   50
 13  ω     40.00  65.00   0.50   12.00    --   10.22  77.00  60.00   50
 14  ω    -49.00  -5.00   0.50   12.00    --   10.22   0.00 -60.00   88
 15  ω     10.00  58.00   0.50   12.00    --   10.22   0.00 -60.00   96
 16  ω    -50.00 -13.00   0.50   12.00    --   10.22 -38.00-180.00   74
 17  ω    -43.00  -9.00   0.50   12.00    --   10.22 134.00 115.69   68
 18  ω    -53.00  22.00   0.50   12.00    --   10.22 -19.00-120.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0502240000
_diffrn_orient_matrix_UB_12      -0.0007623000
_diffrn_orient_matrix_UB_13      -0.0053874000
_diffrn_orient_matrix_UB_21      -0.0063748000
_diffrn_orient_matrix_UB_22      -0.0106716000
_diffrn_orient_matrix_UB_23      -0.0321301000
_diffrn_orient_matrix_UB_31      0.0016918000
_diffrn_orient_matrix_UB_32      -0.0622640000
_diffrn_orient_matrix_UB_33      0.0055853000
_diffrn_oxdiff_ac3_digest_frames 
;
01046486bfc1b9792aa62a0b4a2fa2b2a5000250399
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01567bfa1fcf002cc7128d36e6e1da7d8e277e
;
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5394
_reflns_number_total             7697
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.047
_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)+(0.0200P)²+3.9821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0707
_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:
 C26(H26), C18(H18), C30(H30), C3(H3), C2(H2), C29(H29), C6(H6), C11(H11),
 C10(H10), C14(H14), C22(H22), C21(H21)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C7(H7A,H7B,H7C), C15(H15A,H15B,
 H15C), C24(H24A,H24B,H24C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C23(H23A,
 H23B,H23C)
;
_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
Hg1 Hg 0.35437(2) 0.33979(2) 0.25286(2) 0.05378(7) Uani 1 1 d . . . . .
P2 P 0.51597(7) 0.56848(9) 0.27533(5) 0.0345(2) Uani 1 1 d . . . . .
S3 S 0.51950(8) 0.39185(9) 0.29150(5) 0.0452(3) Uani 1 1 d . . . . .
P1 P 0.17483(8) 0.30229(10) 0.29998(5) 0.0442(3) Uani 1 1 d . . . . .
S2 S 0.18269(8) 0.36877(10) 0.21763(5) 0.0503(3) Uani 1 1 d . . . . .
S4 S 0.64081(8) 0.63719(10) 0.31336(5) 0.0545(3) Uani 1 1 d . . . . .
S1 S 0.29594(9) 0.25354(11) 0.35751(5) 0.0554(3) Uani 1 1 d . . . . .
O4 O 0.48340(18) 0.5963(2) 0.20291(11) 0.0376(6) Uani 1 1 d . . . . .
O2 O 0.0953(2) 0.2007(2) 0.28764(14) 0.0521(8) Uani 1 1 d . . . . .
O3 O 0.4303(2) 0.6266(2) 0.29507(12) 0.0465(7) Uani 1 1 d . . . . .
O1 O 0.1194(2) 0.4044(2) 0.32431(13) 0.0522(8) Uani 1 1 d . . . . .
C25 C 0.3940(3) 0.5631(3) 0.16203(17) 0.0373(9) Uani 1 1 d . . . . .
C26 C 0.3890(3) 0.4646(3) 0.12499(18) 0.0427(10) Uani 1 1 d . . . . .
H26 H 0.443026 0.417966 0.129039 0.051 Uiso 1 1 calc R . . . .
C18 C 0.3957(3) 0.7739(4) 0.3599(2) 0.0473(11) Uani 1 1 d . . . . .
H18 H 0.370666 0.819382 0.324278 0.057 Uiso 1 1 calc R . . . .
C30 C 0.3158(3) 0.6332(4) 0.1571(2) 0.0479(11) Uani 1 1 d . . . . .
H30 H 0.319976 0.700152 0.182172 0.057 Uiso 1 1 calc R . . . .
C27 C 0.3029(3) 0.4343(4) 0.08123(19) 0.0492(11) Uani 1 1 d . . . . .
C17 C 0.4336(3) 0.6654(4) 0.3552(2) 0.0498(11) Uani 1 1 d . . . . .
C9 C 0.1146(3) 0.0772(4) 0.2844(2) 0.0456(11) Uani 1 1 d . . . . .
C28 C 0.2233(3) 0.5044(4) 0.0769(2) 0.0580(13) Uani 1 1 d . . . . .
C1 C 0.1121(3) 0.4009(4) 0.3862(2) 0.0505(11) Uani 1 1 d . . . . .
C19 C 0.3937(3) 0.8182(4) 0.4178(2) 0.0520(12) Uani 1 1 d . . . . .
C3 C 0.0409(4) 0.3312(4) 0.4612(2) 0.0649(14) Uani 1 1 d . . . . .
H3 H -0.003821 0.283283 0.471871 0.078 Uiso 1 1 calc R . . . .
C2 C 0.0456(3) 0.3298(4) 0.4003(2) 0.0586(13) Uani 1 1 d . . . . .
H2 H 0.004815 0.282146 0.370186 0.070 Uiso 1 1 calc R . . . .
C29 C 0.2307(4) 0.6025(4) 0.1143(2) 0.0620(13) Uani 1 1 d . . . . .
H29 H 0.177048 0.649585 0.110639 0.074 Uiso 1 1 calc R . . . .
C12 C 0.1402(3) -0.1649(4) 0.2776(2) 0.0588(12) Uani 1 1 d . . . . .
C4 C 0.1008(4) 0.4017(5) 0.5064(2) 0.0608(13) Uani 1 1 d . . . . .
C13 C 0.1025(3) -0.1191(4) 0.3228(2) 0.0567(13) Uani 1 1 d . . . . .
C6 C 0.1716(4) 0.4719(4) 0.4296(2) 0.0584(13) Uani 1 1 d . . . . .
H6 H 0.215957 0.519562 0.418440 0.070 Uiso 1 1 calc R . . . .
C5 C 0.1664(4) 0.4737(4) 0.4906(2) 0.0611(13) Uani 1 1 d . . . . .
C11 C 0.1642(4) -0.0885(4) 0.2374(2) 0.0666(14) Uani 1 1 d . . . . .
H11 H 0.190248 -0.119031 0.207330 0.080 Uiso 1 1 calc R . . . .
C32 C 0.1283(4) 0.4738(6) 0.0306(3) 0.107(2) Uani 1 1 d . . . . .
H32A H 0.134669 0.475407 -0.010824 0.161 Uiso 1 1 calc GR . . . .
H32B H 0.081174 0.530923 0.033848 0.161 Uiso 1 1 calc GR . . . .
H32C H 0.108935 0.395652 0.039415 0.161 Uiso 1 1 calc GR . . . .
C10 C 0.1511(4) 0.0330(4) 0.2400(2) 0.0629(14) Uani 1 1 d . . . . .
H10 H 0.167116 0.083614 0.211733 0.076 Uiso 1 1 calc R . . . .
C14 C 0.0897(3) 0.0046(4) 0.3257(2) 0.0555(12) Uani 1 1 d . . . . .
H14 H 0.064321 0.036587 0.355700 0.067 Uiso 1 1 calc R . . . .
C20 C 0.4324(4) 0.7508(5) 0.4702(2) 0.0697(15) Uani 1 1 d . . . . .
C31 C 0.3003(4) 0.3278(4) 0.0403(2) 0.0812(17) Uani 1 1 d . . . . .
H31A H 0.362017 0.290708 0.051312 0.122 Uiso 1 1 calc GR . . . .
H31B H 0.283359 0.352646 -0.002448 0.122 Uiso 1 1 calc GR . . . .
H31C H 0.253733 0.272061 0.045981 0.122 Uiso 1 1 calc GR . . . .
C7 C 0.0939(4) 0.3958(5) 0.5724(2) 0.0885(19) Uani 1 1 d . . . . .
H7A H 0.037754 0.352067 0.572850 0.133 Uiso 1 1 calc GR . . . .
H7B H 0.090271 0.475007 0.587599 0.133 Uiso 1 1 calc GR . . . .
H7C H 0.149419 0.356452 0.598487 0.133 Uiso 1 1 calc GR . . . .
C15 C 0.1544(4) -0.2982(4) 0.2730(3) 0.0858(18) Uani 1 1 d . . . . .
H15A H 0.198830 -0.326207 0.310772 0.129 Uiso 1 1 calc GR . . . .
H15B H 0.178927 -0.314450 0.238457 0.129 Uiso 1 1 calc GR . . . .
H15C H 0.094312 -0.338179 0.266700 0.129 Uiso 1 1 calc GR . . . .
C24 C 0.4337(5) 0.7934(6) 0.5348(3) 0.103(2) Uani 1 1 d . . . . .
H24A H 0.462994 0.870639 0.542358 0.154 Uiso 1 1 calc GR . . . .
H24B H 0.469499 0.738289 0.565500 0.154 Uiso 1 1 calc GR . . . .
H24C H 0.369459 0.798261 0.537467 0.154 Uiso 1 1 calc GR . . . .
C22 C 0.4723(5) 0.5981(5) 0.4069(2) 0.105(2) Uani 1 1 d . . . . .
H22 H 0.498476 0.523718 0.403771 0.126 Uiso 1 1 calc R . . . .
C8 C 0.2320(5) 0.5535(5) 0.5378(3) 0.101(2) Uani 1 1 d . . . . .
H8A H 0.194973 0.604559 0.556176 0.152 Uiso 1 1 calc GR . . . .
H8B H 0.268964 0.601192 0.517698 0.152 Uiso 1 1 calc GR . . . .
H8C H 0.274138 0.505865 0.569665 0.152 Uiso 1 1 calc GR . . . .
C16 C 0.0771(5) -0.1990(5) 0.3692(3) 0.101(2) Uani 1 1 d . . . . .
H16A H 0.039715 -0.264757 0.347880 0.151 Uiso 1 1 calc GR . . . .
H16B H 0.040869 -0.154922 0.391267 0.151 Uiso 1 1 calc GR . . . .
H16C H 0.134478 -0.228503 0.398283 0.151 Uiso 1 1 calc GR . . . .
C21 C 0.4718(6) 0.6429(5) 0.4642(3) 0.118(3) Uani 1 1 d . . . . .
H21 H 0.499149 0.598115 0.499816 0.142 Uiso 1 1 calc R . . . .
C23 C 0.3516(4) 0.9397(5) 0.4211(3) 0.101(2) Uani 1 1 d . . . . .
H23A H 0.334651 0.975711 0.380536 0.151 Uiso 1 1 calc GR . . . .
H23B H 0.397790 0.988632 0.449836 0.151 Uiso 1 1 calc GR . . . .
H23C H 0.295679 0.932053 0.434974 0.151 Uiso 1 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
Hg1 S3 2.3907(11) . ?
Hg1 S2 2.4267(12) . ?
Hg1 S4 2.7283(11) 2_645 ?
Hg1 S1 2.8868(12) . ?
P2 S3 2.0139(14) . ?
P2 S4 1.9379(15) . ?
P2 O4 1.585(3) . ?
P2 O3 1.586(3) . ?
P1 S2 2.0254(15) . ?
P1 S1 1.9441(16) . ?
P1 O2 1.595(3) . ?
P1 O1 1.589(3) . ?
O4 C25 1.413(4) . ?
O2 C9 1.421(5) . ?
O3 C17 1.404(5) . ?
O1 C1 1.423(5) . ?
C25 C26 1.372(5) . ?
C25 C30 1.366(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.396(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.355(5) . ?
C18 C19 1.399(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.379(6) . ?
C27 C28 1.386(6) . ?
C27 C31 1.500(6) . ?
C17 C22 1.363(6) . ?
C9 C10 1.353(6) . ?
C9 C14 1.359(6) . ?
C28 C29 1.369(6) . ?
C28 C32 1.513(6) . ?
C1 C2 1.365(6) . ?
C1 C6 1.359(6) . ?
C19 C20 1.374(6) . ?
C19 C23 1.506(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.386(7) . ?
C3 C4 1.382(7) . ?
C2 H2 0.9300 . ?
C29 H29 0.9300 . ?
C12 C13 1.384(7) . ?
C12 C11 1.363(7) . ?
C12 C15 1.519(7) . ?
C4 C5 1.377(7) . ?
C4 C7 1.512(6) . ?
C13 C14 1.405(6) . ?
C13 C16 1.501(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.390(6) . ?
C5 C8 1.503(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.381(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C10 H10 0.9300 . ?
C14 H14 0.9300 . ?
C20 C24 1.521(7) . ?
C20 C21 1.365(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.381(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 H21 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
S3 Hg1 S2 157.98(4) . . ?
S3 Hg1 S4 102.62(4) . 2_645 ?
S3 Hg1 S1 107.05(4) . . ?
S2 Hg1 S4 97.01(4) . 2_645 ?
S2 Hg1 S1 77.74(4) . . ?
S4 Hg1 S1 102.89(4) 2_645 . ?
S4 P2 S3 109.94(7) . . ?
O4 P2 S3 111.27(11) . . ?
O4 P2 S4 109.75(11) . . ?
O4 P2 O3 100.20(14) . . ?
O3 P2 S3 109.65(12) . . ?
O3 P2 S4 115.71(12) . . ?
P2 S3 Hg1 101.83(5) . . ?
S1 P1 S2 115.30(7) . . ?
O2 P1 S2 109.66(13) . . ?
O2 P1 S1 113.10(12) . . ?
O1 P1 S2 102.50(12) . . ?
O1 P1 S1 115.66(13) . . ?
O1 P1 O2 99.01(16) . . ?
P1 S2 Hg1 88.87(5) . . ?
P2 S4 Hg1 105.18(5) . 2_655 ?
P1 S1 Hg1 78.09(5) . . ?
C25 O4 P2 124.1(2) . . ?
C9 O2 P1 124.2(3) . . ?
C17 O3 P2 125.8(3) . . ?
C1 O1 P1 120.3(2) . . ?
C26 C25 O4 118.9(4) . . ?
C30 C25 O4 119.7(4) . . ?
C30 C25 C26 121.2(4) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C25 C30 H30 120.7 . . ?
C25 C30 C29 118.6(4) . . ?
C29 C30 H30 120.7 . . ?
C26 C27 C31 118.8(4) . . ?
C28 C27 C26 118.7(4) . . ?
C28 C27 C31 122.5(4) . . ?
C18 C17 O3 116.9(4) . . ?
C18 C17 C22 120.6(4) . . ?
C22 C17 O3 122.4(4) . . ?
C10 C9 O2 121.4(4) . . ?
C10 C9 C14 121.4(4) . . ?
C14 C9 O2 117.0(4) . . ?
C27 C28 C32 120.3(5) . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 C32 119.8(5) . . ?
C2 C1 O1 120.1(4) . . ?
C6 C1 O1 117.9(4) . . ?
C6 C1 C2 121.9(4) . . ?
C18 C19 C23 119.1(5) . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 C23 122.0(5) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 121.8(5) . . ?
C1 C2 C3 117.6(5) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C30 C29 H29 119.2 . . ?
C28 C29 C30 121.5(5) . . ?
C28 C29 H29 119.2 . . ?
C13 C12 C15 120.5(5) . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 C15 120.5(5) . . ?
C3 C4 C7 119.0(5) . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 C7 121.8(5) . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 C16 121.1(5) . . ?
C14 C13 C16 119.7(5) . . ?
C1 C6 H6 119.8 . . ?
C1 C6 C5 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 C8 121.2(5) . . ?
C6 C5 C8 119.7(5) . . ?
C12 C11 H11 119.1 . . ?
C12 C11 C10 121.9(5) . . ?
C10 C11 H11 119.1 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C10 C11 118.8(4) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C9 C14 C13 119.7(4) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C19 C20 C24 122.0(5) . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 C24 118.9(5) . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C22 H22 120.7 . . ?
C17 C22 C21 118.5(5) . . ?
C21 C22 H22 120.7 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C21 C22 122.1(5) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?


_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 2.993
_oxdiff_exptl_absorpt_empirical_full_min 0.554
