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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ipds4371
_database_code_depnum_ccdc_archive 'CCDC 2097813'
loop_
_audit_author_name
_audit_author_address
'Christoph Wagner'
;Martin Luther Universitaet Halle Wittenberg
Germany
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H42 Hg2 N4 P2 S2'
_chemical_formula_sum            'C52 H42 Hg2 N4 P2 S2'
_chemical_formula_weight         1250.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5001(5)
_cell_length_b                   11.3813(6)
_cell_length_c                   12.3018(6)
_cell_angle_alpha                111.211(4)
_cell_angle_beta                 92.649(4)
_cell_angle_gamma                104.909(4)
_cell_volume                     1183.85(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    213
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      1.80
_shelx_estimated_absorpt_T_max   0.555
_shelx_estimated_absorpt_T_min   0.276
_exptl_absorpt_coefficient_mu    6.672
_exptl_absorpt_correction_T_max  0.5225
_exptl_absorpt_correction_T_min  0.2046
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13513
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.162
_diffrn_reflns_theta_min         1.797
_diffrn_ambient_temperature      213
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5354
_reflns_number_total             6228
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        'STOE X-Area 1.77'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL2017/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT2014/7 (Sheldrick, 2015a)'
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.5019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26)
2.b Idealised Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.5147(4) 0.2678(4) 1.1617(3) 0.0365(7) Uani 1 1 d . . . . .
C2 C 0.5305(4) 0.3017(4) 1.0631(4) 0.0393(8) Uani 1 1 d . . . . .
C3 C 0.5997(4) 0.4336(4) 1.0827(5) 0.0465(10) Uani 1 1 d . . . . .
H3 H 0.6136 0.4582 1.0188 0.056 Uiso 1 1 calc R . . . .
C4 C 0.6477(5) 0.5279(4) 1.1964(5) 0.0566(13) Uani 1 1 d . . . . .
H4 H 0.6926 0.6150 1.2070 0.068 Uiso 1 1 calc R . . . .
C5 C 0.6308(5) 0.4965(5) 1.2943(5) 0.0557(12) Uani 1 1 d . . . . .
C6 C 0.5635(4) 0.3655(5) 1.2748(4) 0.0469(10) Uani 1 1 d . . . . .
H6 H 0.5506 0.3420 1.3395 0.056 Uiso 1 1 calc R . . . .
C7 C 0.5031(5) 0.2274(4) 0.8552(4) 0.0451(9) Uani 1 1 d . . . . .
C8 C 0.6842(7) 0.6011(6) 1.4171(6) 0.084(2) Uani 1 1 d . . . . .
H8A H 0.6635 0.5617 1.4739 0.101 Uiso 1 1 calc R . . . .
H8B H 0.6347 0.6674 1.4292 0.101 Uiso 1 1 calc R . . . .
H8C H 0.7886 0.6407 1.4263 0.101 Uiso 1 1 calc R . . . .
C9 C 0.0177(3) -0.2638(4) 0.8105(3) 0.0327(7) Uani 1 1 d . . . . .
C10 C -0.1346(4) -0.2895(4) 0.8074(4) 0.0400(8) Uani 1 1 d . . . . .
H10 H -0.1824 -0.2350 0.7905 0.048 Uiso 1 1 calc R . . . .
C11 C -0.2142(4) -0.3966(5) 0.8296(4) 0.0475(10) Uani 1 1 d . . . . .
H11 H -0.3158 -0.4144 0.8265 0.057 Uiso 1 1 calc R . . . .
C12 C -0.1448(4) -0.4766(5) 0.8562(4) 0.0450(9) Uani 1 1 d . . . . .
H12 H -0.1993 -0.5473 0.8723 0.054 Uiso 1 1 calc R . . . .
C13 C 0.0064(4) -0.4527(5) 0.8592(4) 0.0473(10) Uani 1 1 d . . . . .
H13 H 0.0530 -0.5081 0.8759 0.057 Uiso 1 1 calc R . . . .
C14 C 0.0872(4) -0.3465(5) 0.8372(4) 0.0427(9) Uani 1 1 d . . . . .
H14 H 0.1887 -0.3298 0.8402 0.051 Uiso 1 1 calc R . . . .
C15 C 0.2004(4) -0.1941(4) 0.6466(3) 0.0366(7) Uani 1 1 d . . . . .
C16 C 0.1341(5) -0.3233(5) 0.5653(4) 0.0521(11) Uani 1 1 d . . . . .
H16 H 0.0520 -0.3766 0.5807 0.063 Uiso 1 1 calc R . . . .
C17 C 0.1906(6) -0.3717(5) 0.4618(4) 0.0592(13) Uani 1 1 d . . . . .
H17 H 0.1456 -0.4573 0.4076 0.071 Uiso 1 1 calc R . . . .
C18 C 0.3124(5) -0.2944(5) 0.4387(4) 0.0496(10) Uani 1 1 d . . . . .
H18 H 0.3510 -0.3282 0.3699 0.059 Uiso 1 1 calc R . . . .
C19 C 0.3770(5) -0.1675(5) 0.5170(4) 0.0463(9) Uani 1 1 d . . . . .
H19 H 0.4584 -0.1150 0.5002 0.056 Uiso 1 1 calc R . . . .
C20 C 0.3227(4) -0.1161(4) 0.6213(4) 0.0417(8) Uani 1 1 d . . . . .
H20 H 0.3678 -0.0298 0.6741 0.050 Uiso 1 1 calc R . . . .
C21 C 0.0169(4) -0.0307(4) 0.7601(4) 0.0377(7) Uani 1 1 d . . . . .
C22 C -0.0572(6) -0.0634(6) 0.6489(4) 0.0600(13) Uani 1 1 d . . . . .
H22 H -0.0464 -0.1337 0.5849 0.072 Uiso 1 1 calc R . . . .
C23 C -0.1482(7) 0.0097(7) 0.6335(6) 0.0766(18) Uani 1 1 d . . . . .
H23 H -0.1988 -0.0124 0.5590 0.092 Uiso 1 1 calc R . . . .
C24 C -0.1633(6) 0.1138(7) 0.7276(6) 0.0674(15) Uani 1 1 d . . . . .
H24 H -0.2232 0.1630 0.7168 0.081 Uiso 1 1 calc R . . . .
C25 C -0.0902(7) 0.1454(6) 0.8375(6) 0.0695(15) Uani 1 1 d . . . . .
H25 H -0.1010 0.2159 0.9014 0.083 Uiso 1 1 calc R . . . .
C26 C 0.0003(6) 0.0726(5) 0.8545(4) 0.0532(11) Uani 1 1 d . . . . .
H26 H 0.0492 0.0941 0.9295 0.064 Uiso 1 1 calc R . . . .
Hg Hg 0.33113(2) 0.00712(2) 0.94123(2) 0.03619(6) Uani 1 1 d . . . . .
N1 N 0.4763(4) 0.2038(4) 0.9506(3) 0.0431(7) Uani 1 1 d . . . . .
N2 N 0.5213(6) 0.2370(5) 0.7662(5) 0.0678(12) Uani 1 1 d . . . . .
P P 0.13192(9) -0.12726(10) 0.78265(8) 0.03374(18) Uani 1 1 d . . . . .
S S 0.43302(9) 0.10364(10) 1.14937(8) 0.03652(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.403(6) . ?
C1 C6 1.394(6) . ?
C1 S 1.776(4) . ?
C2 C3 1.400(6) . ?
C2 N1 1.395(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(8) . ?
C5 C6 1.388(7) . ?
C5 C8 1.507(7) . ?
C6 H6 0.9300 . ?
C7 N1 1.318(6) . ?
C7 N2 1.155(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.396(4) . ?
C9 C14 1.398(5) . ?
C9 P 1.806(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(6) . ?
C15 C20 1.392(5) . ?
C15 P 1.799(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(6) . ?
C21 C26 1.372(6) . ?
C21 P 1.813(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(7) . ?
C26 H26 0.9300 . ?
Hg N1 2.266(3) . ?
Hg P 2.3951(9) . ?
Hg S 2.4266(9) . ?
Hg S 2.9187(9) 2_657 ?
S Hg 2.9188(9) 2_657 ?

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
C2 C1 S 122.7(3) . . ?
C6 C1 C2 119.7(4) . . ?
C6 C1 S 117.6(3) . . ?
C3 C2 C1 118.0(4) . . ?
N1 C2 C1 119.1(4) . . ?
N1 C2 C3 122.9(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 117.3(4) . . ?
C4 C5 C8 120.9(5) . . ?
C6 C5 C8 121.8(6) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.3(5) . . ?
C5 C6 H6 118.9 . . ?
N2 C7 N1 174.3(5) . . ?
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 . . ?
C10 C9 C14 119.1(4) . . ?
C10 C9 P 123.4(3) . . ?
C14 C9 P 117.5(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P 121.6(3) . . ?
C20 C15 C16 119.0(4) . . ?
C20 C15 P 119.4(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.7(4) . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P 120.2(3) . . ?
C26 C21 C22 120.1(4) . . ?
C26 C21 P 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.7(5) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N1 Hg P 121.65(10) . . ?
N1 Hg S 87.31(9) . 2_657 ?
N1 Hg S 81.05(10) . . ?
P Hg S 100.49(3) . 2_657 ?
P Hg S 151.09(3) . . ?
S Hg S 98.06(3) . 2_657 ?
C2 N1 Hg 116.6(3) . . ?
C7 N1 C2 121.2(4) . . ?
C7 N1 Hg 122.1(3) . . ?
C9 P C21 108.41(16) . . ?
C9 P Hg 111.76(11) . . ?
C15 P C9 107.74(18) . . ?
C15 P C21 107.26(18) . . ?
C15 P Hg 110.83(12) . . ?
C21 P Hg 110.67(13) . . ?
C1 S Hg 98.24(13) . . ?
C1 S Hg 98.50(11) . 2_657 ?
Hg S Hg 81.93(3) . 2_657 ?

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
C1 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 N1 C7 -172.2(4) . . . . ?
C1 C2 N1 Hg 10.9(4) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C2 C1 S Hg -11.7(3) . . . . ?
C2 C1 S Hg 71.3(3) . . . 2_657 ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C2 N1 C7 8.2(6) . . . . ?
C3 C2 N1 Hg -168.7(3) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C3 C4 C5 C8 179.9(4) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C6 C1 C2 C3 1.9(5) . . . . ?
C6 C1 C2 N1 -177.7(3) . . . . ?
C6 C1 S Hg -109.0(3) . . . 2_657 ?
C6 C1 S Hg 168.0(3) . . . . ?
C8 C5 C6 C1 -179.5(4) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C10 C9 C14 C13 0.6(6) . . . . ?
C10 C9 P C15 -112.6(3) . . . . ?
C10 C9 P C21 3.2(4) . . . . ?
C10 C9 P Hg 125.5(3) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C12 C13 C14 C9 -0.8(7) . . . . ?
C14 C9 C10 C11 -0.6(6) . . . . ?
C14 C9 P C15 67.9(3) . . . . ?
C14 C9 P C21 -176.3(3) . . . . ?
C14 C9 P Hg -54.1(3) . . . . ?
C15 C16 C17 C18 0.7(9) . . . . ?
C16 C15 C20 C19 -0.4(6) . . . . ?
C16 C15 P C9 18.2(4) . . . . ?
C16 C15 P C21 -98.3(4) . . . . ?
C16 C15 P Hg 140.8(3) . . . . ?
C16 C17 C18 C19 -1.4(9) . . . . ?
C17 C18 C19 C20 1.3(8) . . . . ?
C18 C19 C20 C15 -0.3(7) . . . . ?
C20 C15 C16 C17 0.2(7) . . . . ?
C20 C15 P C9 -161.5(3) . . . . ?
C20 C15 P C21 82.0(3) . . . . ?
C20 C15 P Hg -38.9(4) . . . . ?
C21 C22 C23 C24 0.5(10) . . . . ?
C22 C21 C26 C25 -0.7(8) . . . . ?
C22 C21 P C9 -87.1(4) . . . . ?
C22 C21 P C15 29.0(4) . . . . ?
C22 C21 P Hg 150.0(4) . . . . ?
C22 C23 C24 C25 -0.7(11) . . . . ?
C23 C24 C25 C26 0.3(11) . . . . ?
C24 C25 C26 C21 0.4(9) . . . . ?
C26 C21 C22 C23 0.2(9) . . . . ?
C26 C21 P C9 91.1(4) . . . . ?
C26 C21 P C15 -152.8(4) . . . . ?
C26 C21 P Hg -31.8(4) . . . . ?
N1 C2 C3 C4 178.1(4) . . . . ?
P C9 C10 C11 179.9(3) . . . . ?
P C9 C14 C13 -179.9(4) . . . . ?
P C15 C16 C17 -179.5(4) . . . . ?
P C15 C20 C19 179.4(3) . . . . ?
P C21 C22 C23 178.4(5) . . . . ?
P C21 C26 C25 -178.9(4) . . . . ?
S C1 C2 C3 -178.5(3) . . . . ?
S C1 C2 N1 1.9(5) . . . . ?
S C1 C6 C5 179.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_str0936
_database_code_depnum_ccdc_archive 'CCDC 2112641'
loop_
_audit_author_name
_audit_author_address
'Graeme Hogarth'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2022-04-21 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_audit_creation_date             2022-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10.944 H13.832 Hg N2 O3 S'
_chemical_formula_sum            'C10.95 H13.83 Hg N2 O3 S'
_chemical_formula_weight         454.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.161(4)
_cell_length_b                   8.363(3)
_cell_length_c                   13.481(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.388(6)
_cell_angle_gamma                90
_cell_volume                     1257.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2927
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.8
_shelx_estimated_absorpt_T_max   0.576
_shelx_estimated_absorpt_T_min   0.370
_exptl_absorpt_coefficient_mu    12.410
_exptl_absorpt_correction_T_max  0.5758
_exptl_absorpt_correction_T_min  0.3700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10017
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.480
_diffrn_reflns_theta_min         1.826
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1954
_reflns_number_total             2927
_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       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.422
_refine_diff_density_min         -2.368
_refine_diff_density_rms         0.410
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      0.932
_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)+(0.0626P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          
;
Large residual electron density peaks are located around the Hg atoms (Hg-Q distances range 0.86 -0.98 A). They are likely to be the result of deficiencies in the absorption correction. This seemed to affect the modelling of the amine nitrogen. The anisotropic displacement parameters of the two nitrogen atoms were constrained to be identical (EADP).
All hydrogen atoms were geometrically placed and refined using a riding model. All methyl groups were initially placed in eclipsed conformations (AFIX 33) before having their torsion angles refined against a search of the Fourier map as a final step (AFIX 137). 
Small amounts of disorder in bond solvent molecules could not be sensibly modelled.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.87 with sigma of 0.01
 Hg1-H1
 3.062906 with sigma of 0.02
 C8-H1
 1.89686 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(N1)
4. Others
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C6(H6), C5(H5), C4(H4)
5.c Fitted hexagon refined as free rotating group:
 C3(C2,C7,C6,C5,C4)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_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
Hg1 Hg 1.07030(4) 0.34231(4) 0.51712(3) 0.02165(14) Uani 1 1 d D . . . .
S1 S 1.3240(3) 0.7613(3) 0.5859(2) 0.0283(6) Uani 1 1 d . . . . .
O1 O 1.1918(8) 0.2141(9) 0.3780(5) 0.044(2) Uani 1 1 d D . . . .
H1 H 1.161(6) 0.233(9) 0.3183(11) 0.066 Uiso 1 1 d D U . . .
O2 O 1.1123(7) 0.0662(7) 0.5762(5) 0.0265(17) Uani 1 1 d . . . . .
O3 O 1.0973(7) 0.2405(8) 0.6957(5) 0.0278(17) Uani 1 1 d . . . . .
N1 N 1.2076(7) 0.5025(8) 0.5489(6) 0.0199(13) Uani 1 1 d . . . . .
N2 N 1.0948(7) 0.7388(9) 0.5301(6) 0.0199(13) Uani 1 1 d . . . . .
H2 H 1.099415 0.842923 0.539027 0.024 Uiso 1 1 calc R U . . .
C1 C 1.1932(10) 0.6625(14) 0.5490(7) 0.029(2) Uani 1 1 d . . . . .
C3 C 1.5133(6) 0.5544(7) 0.6375(5) 0.033(3) Uani 1 1 d G . . . .
H3 H 1.566058 0.640797 0.652921 0.040 Uiso 1 1 calc R U . . .
C2 C 1.3961(6) 0.5846(5) 0.6036(5) 0.025(2) Uani 1 1 d G . . . .
C7 C 1.3189(4) 0.4582(7) 0.5810(5) 0.021(2) Uani 1 1 d G . . . .
C6 C 1.3588(5) 0.3015(6) 0.5924(5) 0.023(2) Uani 1 1 d G . . . .
H6 H 1.305975 0.215086 0.576932 0.027 Uiso 1 1 calc R U . . .
C5 C 1.4759(6) 0.2713(6) 0.6263(5) 0.032(3) Uani 1 1 d G . . . .
H5 H 1.503144 0.164219 0.634051 0.039 Uiso 1 1 calc R U . . .
C4 C 1.5531(5) 0.3977(8) 0.6489(5) 0.035(3) Uani 1 1 d G . . . .
H4 H 1.633187 0.377072 0.672046 0.042 Uiso 1 1 calc R U . . .
C8 C 1.2705(11) 0.0818(13) 0.3703(9) 0.038(3) Uani 1 1 d D . . . .
H8A H 1.303047 0.052345 0.437220 0.045 Uiso 1 1 calc R U . A 1
H8B H 1.338657 0.112396 0.329530 0.045 Uiso 1 1 calc R U . A 1
C10 C 1.1101(9) 0.1002(12) 0.6676(8) 0.023(2) Uani 1 1 d . . . . .
C11 C 1.1186(10) -0.0311(12) 0.7431(8) 0.031(3) Uani 1 1 d . . . . .
H11A H 1.175918 -0.111893 0.722243 0.047 Uiso 1 1 calc R U . . .
H11B H 1.039568 -0.080573 0.749055 0.047 Uiso 1 1 calc R U . . .
H11C H 1.145705 0.013164 0.807514 0.047 Uiso 1 1 calc R U . . .
C9 C 1.2078(10) -0.0584(12) 0.3243(8) 0.027(3) Uani 0.94(3) 1 d . . P B 1
H9A H 1.264000 -0.148020 0.320595 0.041 Uiso 0.94(3) 1 calc R U P B 1
H9B H 1.177481 -0.030292 0.257306 0.041 Uiso 0.94(3) 1 calc R U P B 1
H9C H 1.140631 -0.089223 0.364787 0.041 Uiso 0.94(3) 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Hg1 3.0938(11) 3_766 ?
Hg1 O1 2.592(8) . ?
Hg1 O2 2.480(6) . ?
Hg1 O3 2.560(7) . ?
Hg1 N1 2.067(8) . ?
Hg1 N2 2.040(8) 3_766 ?
S1 C1 1.732(11) . ?
S1 C2 1.695(5) . ?
O1 H1 0.876(10) . ?
O1 C8 1.419(13) . ?
O2 C10 1.266(12) . ?
O3 C10 1.243(11) . ?
N1 C1 1.348(13) . ?
N1 C7 1.350(9) . ?
N2 H2 0.8800 . ?
N2 C1 1.287(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C3 C4 1.3900 . ?
C2 C7 1.3900 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.487(15) . ?
C10 C11 1.498(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
O1 Hg1 Hg1 121.48(17) . 3_766 ?
O2 Hg1 Hg1 158.31(17) . 3_766 ?
O2 Hg1 O1 75.5(2) . . ?
O2 Hg1 O3 51.3(2) . . ?
O3 Hg1 Hg1 117.59(15) . 3_766 ?
O3 Hg1 O1 119.9(2) . . ?
N1 Hg1 Hg1 81.1(2) . 3_766 ?
N1 Hg1 O1 90.7(3) . . ?
N1 Hg1 O2 114.1(3) . . ?
N1 Hg1 O3 87.9(3) . . ?
N2 Hg1 Hg1 77.9(2) 3_766 3_766 ?
N2 Hg1 O1 97.5(3) 3_766 . ?
N2 Hg1 O2 86.9(3) 3_766 . ?
N2 Hg1 O3 104.6(3) 3_766 . ?
N2 Hg1 N1 158.8(3) 3_766 . ?
C2 S1 C1 90.8(5) . . ?
Hg1 O1 H1 113.4(17) . . ?
C8 O1 Hg1 136.0(7) . . ?
C8 O1 H1 106.8(19) . . ?
C10 O2 Hg1 95.3(6) . . ?
C10 O3 Hg1 92.2(6) . . ?
C1 N1 Hg1 123.8(7) . . ?
C1 N1 C7 112.4(8) . . ?
C7 N1 Hg1 123.5(5) . . ?
Hg1 N2 H2 114.8 3_766 . ?
C1 N2 Hg1 130.5(7) . 3_766 ?
C1 N2 H2 114.8 . . ?
N1 C1 S1 112.0(8) . . ?
N2 C1 S1 121.5(9) . . ?
N2 C1 N1 126.4(9) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 S1 129.8(4) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 S1 110.2(4) . . ?
N1 C7 C2 114.5(5) . . ?
N1 C7 C6 125.5(5) . . ?
C6 C7 C2 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
O1 C8 H8A 109.4 . . ?
O1 C8 H8B 109.4 . . ?
O1 C8 C9 111.3(10) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
O2 C10 C11 119.6(9) . . ?
O3 C10 O2 121.0(9) . . ?
O3 C10 C11 119.3(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
Hg1 O1 C8 C9 100.2(11) . . . . ?
Hg1 O2 C10 O3 -4.0(10) . . . . ?
Hg1 O2 C10 C11 173.7(9) . . . . ?
Hg1 O3 C10 O2 3.8(10) . . . . ?
Hg1 O3 C10 C11 -173.9(9) . . . . ?
Hg1 N1 C1 S1 176.4(4) . . . . ?
Hg1 N1 C1 N2 0.2(15) . . . . ?
Hg1 N1 C7 C2 -176.5(4) . . . . ?
Hg1 N1 C7 C6 3.5(10) . . . . ?
Hg1 N2 C1 S1 178.5(5) 3_766 . . . ?
Hg1 N2 C1 N1 -5.7(16) 3_766 . . . ?
S1 C2 C7 N1 1.3(6) . . . . ?
S1 C2 C7 C6 -178.6(5) . . . . ?
N1 C7 C6 C5 -179.9(8) . . . . ?
C1 S1 C2 C3 -178.4(5) . . . . ?
C1 S1 C2 C7 0.0(5) . . . . ?
C1 N1 C7 C2 -2.3(10) . . . . ?
C1 N1 C7 C6 177.6(6) . . . . ?
C3 C2 C7 N1 179.9(7) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C2 S1 C1 N1 -1.3(8) . . . . ?
C2 S1 C1 N2 175.1(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C7 N1 C1 S1 2.3(11) . . . . ?
C7 N1 C1 N2 -173.9(9) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C4 C3 C2 S1 178.3(6) . . . . ?
C4 C3 C2 C7 0.0 . . . . ?

_olex2_submission_original_sample_id Complex3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ipds4359
_database_code_depnum_ccdc_archive 'CCDC 2097812'
loop_
_audit_author_name
_audit_author_address
'Christoph Wagner'
;Martin Luther Universitaet Halle Wittenberg
Germany
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_audit_creation_date             2022-04-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H18 Hg N2 P S, C3 H7 N O'
_chemical_formula_sum            'C24 H25 Hg N3 O P S'
_chemical_formula_weight         635.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.1886(6)
_cell_length_b                   10.8397(6)
_cell_length_c                   12.3566(6)
_cell_angle_alpha                76.019(4)
_cell_angle_beta                 71.357(4)
_cell_angle_gamma                72.842(4)
_cell_volume                     1219.06(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11556
_cell_measurement_temperature    213
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      1.76
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.343
_exptl_absorpt_coefficient_mu    6.484
_exptl_absorpt_correction_T_max  0.6199
_exptl_absorpt_correction_T_min  0.3363
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9597
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.763
_diffrn_ambient_temperature      213
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4230
_reflns_number_total             4766
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        'STOE X-Area 1.77'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.319
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-N3
 1.36 with sigma of 0.02
 N3-C24
 1.46 with sigma of 0.02
 N3-C23
 1.45 with sigma of 0.02
 C22-O1
 1.22 with sigma of 0.02
 N3-C24A
 1.46 with sigma of 0.02
 N3-C23A
 1.45 with sigma of 0.02
 C22-C24
 2.45 with sigma of 0.04
 C22-C23
 2.46 with sigma of 0.04
 C22-C24A
 2.45 with sigma of 0.04
 C22-C23A
 2.46 with sigma of 0.04
 N3-C23 \\sim N3-C24
 with sigma of 0.02
 N3-C23A \\sim N3-C24A
 with sigma of 0.02
3. Restrained planarity
 C22, N3, O1, C23, C24
 with sigma of 0.1
 C22, N3, O1, C23A, C24A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C22 \\sim N3 \\sim O1 \\sim C23 \\sim C24: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C22 \\sim N3 \\sim O1 \\sim C23A \\sim C24A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C22, N3, O1, C23, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C23A, C24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
7.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C23A(H23D,H23E,H23F), C24A(H24D,
 H24E,H24F)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.5691(4) 0.4304(4) 0.7237(3) 0.0339(7) Uani 1 1 d . . . . .
C2 C 0.4420(4) 0.5210(4) 0.7666(3) 0.0340(7) Uani 1 1 d . . . . .
C3 C 0.3784(5) 0.5026(4) 0.8861(3) 0.0442(9) Uani 1 1 d . . . . .
H3 H 0.2923 0.5605 0.9168 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4401(5) 0.4009(5) 0.9595(4) 0.0513(11) Uani 1 1 d . . . . .
H4 H 0.3944 0.3905 1.0392 0.062 Uiso 1 1 calc R U . . .
C5 C 0.5674(5) 0.3138(4) 0.9190(4) 0.0484(10) Uani 1 1 d . . . . .
C6 C 0.6292(5) 0.3306(4) 0.8003(3) 0.0405(8) Uani 1 1 d . . . . .
H6 H 0.7151 0.2720 0.7707 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2701(4) 0.7122(4) 0.7296(4) 0.0442(9) Uani 1 1 d . . . . .
C8 C 0.6388(7) 0.2070(6) 0.9998(5) 0.0701(15) Uani 1 1 d . . . . .
H8A H 0.5839 0.2138 1.0792 0.105 Uiso 1 1 calc R U . . .
H8B H 0.7342 0.2162 0.9889 0.105 Uiso 1 1 calc R U . . .
H8C H 0.6441 0.1223 0.9833 0.105 Uiso 1 1 calc R U . . .
C9 C 0.3977(4) 0.9291(4) 0.3208(3) 0.0351(7) Uani 1 1 d . . . . .
C10 C 0.2632(4) 0.9190(4) 0.3878(4) 0.0449(9) Uani 1 1 d . . . . .
H10 H 0.2502 0.8701 0.4628 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1472(5) 0.9818(6) 0.3435(5) 0.0614(13) Uani 1 1 d . . . . .
H11 H 0.0549 0.9761 0.3891 0.074 Uiso 1 1 calc R U . . .
C12 C 0.1659(6) 1.0524(6) 0.2332(5) 0.0677(15) Uani 1 1 d . . . . .
H12 H 0.0864 1.0946 0.2040 0.081 Uiso 1 1 calc R U . . .
C13 C 0.2989(6) 1.0614(5) 0.1661(5) 0.0640(13) Uani 1 1 d . . . . .
H13 H 0.3109 1.1097 0.0909 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4165(5) 0.9994(5) 0.2086(4) 0.0494(10) Uani 1 1 d . . . . .
H14 H 0.5085 1.0047 0.1621 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7069(4) 0.8366(4) 0.2574(3) 0.0340(7) Uani 1 1 d . . . . .
C16 C 0.7235(5) 0.7438(4) 0.1911(4) 0.0453(9) Uani 1 1 d . . . . .
H16 H 0.6561 0.6930 0.2114 0.054 Uiso 1 1 calc R U . . .
C17 C 0.8387(5) 0.7256(5) 0.0954(4) 0.0531(11) Uani 1 1 d . . . . .
H17 H 0.8480 0.6641 0.0497 0.064 Uiso 1 1 calc R U . . .
C18 C 0.9394(5) 0.7966(5) 0.0666(4) 0.0554(11) Uani 1 1 d . . . . .
H18 H 1.0188 0.7826 0.0023 0.067 Uiso 1 1 calc R U . . .
C19 C 0.9239(6) 0.8879(6) 0.1319(5) 0.0657(14) Uani 1 1 d . . . . .
H19 H 0.9927 0.9371 0.1115 0.079 Uiso 1 1 calc R U . . .
C20 C 0.8084(5) 0.9091(5) 0.2275(4) 0.0554(12) Uani 1 1 d . . . . .
H20 H 0.7990 0.9721 0.2717 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5634(4) 0.9862(4) 0.4467(3) 0.0346(7) Uani 1 1 d . . . . .
H21A H 0.6523 0.9584 0.4701 0.042 Uiso 1 1 calc R U . . .
H21B H 0.5662 1.0669 0.3902 0.042 Uiso 1 1 calc R U . . .
Hg Hg 0.53151(2) 0.65756(2) 0.50824(2) 0.03740(6) Uani 1 1 d . . . . .
N1 N 0.3850(3) 0.6248(3) 0.6899(3) 0.0404(7) Uani 1 1 d . . . . .
N2 N 0.1693(4) 0.7914(5) 0.7601(5) 0.0687(12) Uani 1 1 d . . . . .
P P 0.55014(10) 0.85927(9) 0.37943(7) 0.03033(18) Uani 1 1 d . . . . .
S S 0.65607(10) 0.43645(9) 0.57400(8) 0.03576(19) Uani 1 1 d . . . . .
C22 C 0.7472(6) 0.6762(6) 0.6773(5) 0.0694(14) Uani 1 1 d D U . . .
H22 H 0.6921 0.6397 0.7479 0.083 Uiso 1 1 calc R U . . .
N3 N 0.8874(6) 0.6340(6) 0.6551(6) 0.0884(16) Uani 1 1 d D U . . .
O1 O 0.6843(6) 0.7583(5) 0.6136(5) 0.1005(17) Uani 1 1 d D U . . .
C23 C 1.010(2) 0.536(3) 0.678(3) 0.128(10) Uani 0.39(3) 1 d D U P A 1
H23A H 1.0959 0.5614 0.6288 0.191 Uiso 0.39(3) 1 calc R U P A 1
H23B H 1.0077 0.5267 0.7586 0.191 Uiso 0.39(3) 1 calc R U P A 1
H23C H 1.0080 0.4528 0.6625 0.191 Uiso 0.39(3) 1 calc R U P A 1
C24 C 0.931(3) 0.682(3) 0.5283(14) 0.120(9) Uani 0.39(3) 1 d D U P A 1
H24A H 1.0339 0.6569 0.5000 0.179 Uiso 0.39(3) 1 calc R U P A 1
H24B H 0.8884 0.6433 0.4887 0.179 Uiso 0.39(3) 1 calc R U P A 1
H24C H 0.8987 0.7764 0.5136 0.179 Uiso 0.39(3) 1 calc R U P A 1
C23A C 0.933(3) 0.5378(17) 0.751(2) 0.155(10) Uani 0.61(3) 1 d D U P A 2
H23D H 1.0363 0.5100 0.7307 0.233 Uiso 0.61(3) 1 calc R U P A 2
H23E H 0.8996 0.5777 0.8204 0.233 Uiso 0.61(3) 1 calc R U P A 2
H23F H 0.8932 0.4626 0.7655 0.233 Uiso 0.61(3) 1 calc R U P A 2
C24A C 0.9820(18) 0.6989(19) 0.5630(18) 0.147(9) Uani 0.61(3) 1 d D U P A 2
H24D H 1.0797 0.6527 0.5614 0.220 Uiso 0.61(3) 1 calc R U P A 2
H24E H 0.9644 0.7002 0.4900 0.220 Uiso 0.61(3) 1 calc R U P A 2
H24F H 0.9662 0.7879 0.5750 0.220 Uiso 0.61(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.409(5) . ?
C1 C6 1.388(5) . ?
C1 S 1.771(4) . ?
C2 C3 1.401(5) . ?
C2 N1 1.398(5) . ?
C3 H3 0.9400 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.384(7) . ?
C5 C6 1.389(6) . ?
C5 C8 1.509(7) . ?
C6 H6 0.9400 . ?
C7 N1 1.308(5) . ?
C7 N2 1.150(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.376(6) . ?
C9 C14 1.394(6) . ?
C9 P 1.809(4) . ?
C10 H10 0.9400 . ?
C10 C11 1.385(7) . ?
C11 H11 0.9400 . ?
C11 C12 1.376(9) . ?
C12 H12 0.9400 . ?
C12 C13 1.361(9) . ?
C13 H13 0.9400 . ?
C13 C14 1.386(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.387(5) . ?
C15 C20 1.384(6) . ?
C15 P 1.814(4) . ?
C16 H16 0.9400 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9400 . ?
C17 C18 1.368(7) . ?
C18 H18 0.9400 . ?
C18 C19 1.367(7) . ?
C19 H19 0.9400 . ?
C19 C20 1.384(7) . ?
C20 H20 0.9400 . ?
C21 C21 1.538(7) 2_676 ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 P 1.827(3) . ?
Hg N1 2.275(3) . ?
Hg P 2.3917(9) . ?
Hg S 2.9350(10) 2_666 ?
Hg S 2.4370(9) . ?
S Hg 2.9351(10) 2_666 ?
C22 H22 0.9400 . ?
C22 N3 1.322(7) . ?
C22 O1 1.212(7) . ?
N3 C23 1.437(13) . ?
N3 C24 1.490(14) . ?
N3 C23A 1.477(12) . ?
N3 C24A 1.425(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C23A H23D 0.9700 . ?
C23A H23E 0.9700 . ?
C23A H23F 0.9700 . ?
C24A H24D 0.9700 . ?
C24A H24E 0.9700 . ?
C24A H24F 0.9700 . ?

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
C2 C1 S 122.7(3) . . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 S 117.8(3) . . ?
C3 C2 C1 117.8(4) . . ?
N1 C2 C1 119.5(3) . . ?
N1 C2 C3 122.8(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.2(4) . . ?
C4 C5 C8 121.8(4) . . ?
C6 C5 C8 121.0(5) . . ?
C1 C6 C5 122.6(4) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
N2 C7 N1 177.4(5) . . ?
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 . . ?
C10 C9 C14 120.0(4) . . ?
C10 C9 P 120.6(3) . . ?
C14 C9 P 119.3(3) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(5) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(5) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C16 C15 P 118.0(3) . . ?
C20 C15 C16 119.2(4) . . ?
C20 C15 P 122.8(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.5(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C21 H21A 109.3 2_676 . ?
C21 C21 H21B 109.3 2_676 . ?
C21 C21 P 111.5(3) 2_676 . ?
H21A C21 H21B 108.0 . . ?
P C21 H21A 109.3 . . ?
P C21 H21B 109.3 . . ?
N1 Hg P 128.62(9) . . ?
N1 Hg S 88.01(9) . 2_666 ?
N1 Hg S 81.13(9) . . ?
P Hg S 102.32(3) . 2_666 ?
P Hg S 146.39(3) . . ?
S Hg S 92.88(3) . 2_666 ?
C2 N1 Hg 115.5(2) . . ?
C7 N1 C2 119.8(3) . . ?
C7 N1 Hg 122.9(3) . . ?
C9 P C15 106.99(17) . . ?
C9 P C21 105.88(18) . . ?
C9 P Hg 112.08(13) . . ?
C15 P C21 106.27(17) . . ?
C15 P Hg 111.30(12) . . ?
C21 P Hg 113.85(12) . . ?
C1 S Hg 97.64(13) . . ?
C1 S Hg 102.15(12) . 2_666 ?
Hg S Hg 87.12(3) . 2_666 ?
N3 C22 H22 117.5 . . ?
O1 C22 H22 117.5 . . ?
O1 C22 N3 125.0(7) . . ?
C22 N3 C23 149.2(13) . . ?
C22 N3 C24 100.8(11) . . ?
C22 N3 C23A 112.7(11) . . ?
C22 N3 C24A 122.4(10) . . ?
C23 N3 C24 104.6(17) . . ?
C24A N3 C23A 123.1(12) . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C23A H23D 109.5 . . ?
N3 C23A H23E 109.5 . . ?
N3 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N3 C24A H24D 109.5 . . ?
N3 C24A H24E 109.5 . . ?
N3 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 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
C1 C2 C3 C4 1.6(6) . . . . ?
C1 C2 N1 C7 -177.4(4) . . . . ?
C1 C2 N1 Hg -12.3(4) . . . . ?
C2 C1 C6 C5 1.5(6) . . . . ?
C2 C1 S Hg -73.6(3) . . . 2_666 ?
C2 C1 S Hg 15.1(3) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C2 N1 C7 2.4(6) . . . . ?
C3 C2 N1 Hg 167.4(3) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C3 C4 C5 C8 176.7(4) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C6 C1 C2 C3 -2.6(5) . . . . ?
C6 C1 C2 N1 177.2(3) . . . . ?
C6 C1 S Hg 105.6(3) . . . 2_666 ?
C6 C1 S Hg -165.7(3) . . . . ?
C8 C5 C6 C1 -177.8(4) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C9 C14 C13 1.4(7) . . . . ?
C10 C9 P C15 158.8(3) . . . . ?
C10 C9 P C21 -88.1(3) . . . . ?
C10 C9 P Hg 36.6(3) . . . . ?
C10 C11 C12 C13 0.0(8) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C12 C13 C14 C9 -0.7(8) . . . . ?
C14 C9 C10 C11 -1.4(6) . . . . ?
C14 C9 P C15 -24.5(4) . . . . ?
C14 C9 P C21 88.5(3) . . . . ?
C14 C9 P Hg -146.8(3) . . . . ?
C15 C16 C17 C18 1.6(8) . . . . ?
C16 C15 C20 C19 0.3(8) . . . . ?
C16 C15 P C9 -67.6(4) . . . . ?
C16 C15 P C21 179.6(3) . . . . ?
C16 C15 P Hg 55.2(3) . . . . ?
C16 C17 C18 C19 -1.4(8) . . . . ?
C17 C18 C19 C20 0.6(9) . . . . ?
C18 C19 C20 C15 0.0(9) . . . . ?
C20 C15 C16 C17 -1.1(7) . . . . ?
C20 C15 P C9 111.5(4) . . . . ?
C20 C15 P C21 -1.3(4) . . . . ?
C20 C15 P Hg -125.8(4) . . . . ?
C21 C21 P C9 67.2(4) 2_676 . . . ?
C21 C21 P C15 -179.3(3) 2_676 . . . ?
C21 C21 P Hg -56.4(4) 2_676 . . . ?
N1 C2 C3 C4 -178.2(4) . . . . ?
P C9 C10 C11 175.2(3) . . . . ?
P C9 C14 C13 -175.2(4) . . . . ?
P C15 C16 C17 178.0(4) . . . . ?
P C15 C20 C19 -178.8(4) . . . . ?
S C1 C2 C3 176.6(3) . . . . ?
S C1 C2 N1 -3.6(5) . . . . ?
S C1 C6 C5 -177.7(3) . . . . ?
O1 C22 N3 C23 -161(3) . . . . ?
O1 C22 N3 C24 -15.9(16) . . . . ?
O1 C22 N3 C23A 177.5(10) . . . . ?
O1 C22 N3 C24A 12.6(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ipds4373
_database_code_depnum_ccdc_archive 'CCDC 2097814'
loop_
_audit_author_name
_audit_author_address
'Christoph Wagner'
;Martin Luther Universitaet Halle Wittenberg
Germany
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H32 Cl2 Hg2 N4 P2 S2'
_chemical_formula_sum            'C41 H32 Cl2 Hg2 N4 P2 S2'
_chemical_formula_weight         1178.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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                   12.4945(7)
_cell_length_b                   13.6153(7)
_cell_length_c                   13.7342(7)
_cell_angle_alpha                72.695(4)
_cell_angle_beta                 83.393(4)
_cell_angle_gamma                65.524(4)
_cell_volume                     2030.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14279
_cell_measurement_temperature    213
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      1.55
_shelx_estimated_absorpt_T_max   0.743
_shelx_estimated_absorpt_T_min   0.264
_exptl_absorpt_coefficient_mu    7.902
_exptl_absorpt_correction_T_max  0.7170
_exptl_absorpt_correction_T_min  0.3829
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16999
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.553
_diffrn_ambient_temperature      213
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6461
_reflns_number_total             8731
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        'STOE X-Area 1.77'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL2017/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT2014/7 (Sheldrick, 2015a)'
_refine_diff_density_max         2.232
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.034
_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)+(0.0614P)²+8.3707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C13(H13), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C -0.0371(7) 1.2477(7) 0.2959(6) 0.0390(17) Uani 1 1 d . . . . .
Cl1 Cl -0.1307(3) 1.5796(2) 0.2358(2) 0.0644(7) Uani 1 1 d . . . . .
Hg1 Hg 0.02120(3) 0.98534(3) 0.34143(2) 0.04396(11) Uani 1 1 d . . . . .
N1 N 0.0208(6) 1.1225(6) 0.1883(5) 0.0402(15) Uani 1 1 d . . . . .
P1 P 0.0049(2) 0.82398(18) 0.31939(15) 0.0376(4) Uani 1 1 d . . . . .
S1 S -0.0222(3) 1.1388(2) 0.40888(15) 0.0519(6) Uani 1 1 d . . . . .
C2 C -0.0128(7) 1.2300(7) 0.1981(5) 0.0369(17) Uani 1 1 d . . . . .
Cl2 Cl 0.2070(3) 1.5077(2) 0.1387(3) 0.0829(9) Uani 1 1 d . . . . .
Hg2 Hg 0.33561(3) 0.98863(3) 0.02864(2) 0.04400(11) Uani 1 1 d . . . . .
N2 N 0.0958(7) 1.0745(7) 0.0270(5) 0.0504(19) Uani 1 1 d . . . . .
P2 P 0.33065(19) 0.82136(19) 0.01126(16) 0.0389(4) Uani 1 1 d . . . . .
S2 S 0.3578(2) 1.1616(2) -0.02780(16) 0.0466(5) Uani 1 1 d . . . . .
C3 C -0.0267(8) 1.3232(7) 0.1141(6) 0.045(2) Uani 1 1 d . . . . .
H3 H -0.0108 1.3126 0.0478 0.054 Uiso 1 1 calc R . . . .
N3 N 0.3192(7) 1.0267(6) 0.1873(5) 0.0471(17) Uani 1 1 d . . . . .
C4 C -0.0630(9) 1.4302(8) 0.1248(7) 0.051(2) Uani 1 1 d . . . . .
H4 H -0.0730 1.4922 0.0665 0.061 Uiso 1 1 calc R . . . .
N4 N 0.2694(9) 0.9087(8) 0.3438(6) 0.064(2) Uani 1 1 d . . . . .
C5 C -0.0842(8) 1.4457(8) 0.2203(7) 0.047(2) Uani 1 1 d . . . . .
C6 C -0.0732(8) 1.3561(7) 0.3058(6) 0.0435(19) Uani 1 1 d . . . . .
H6 H -0.0903 1.3686 0.3714 0.052 Uiso 1 1 calc R . . . .
C7 C 0.0607(7) 1.1014(7) 0.1004(6) 0.0381(17) Uani 1 1 d . . . . .
C8 C 0.3044(8) 1.2096(8) 0.0808(6) 0.046(2) Uani 1 1 d . . . . .
C9 C 0.2915(7) 1.1408(7) 0.1771(6) 0.0410(18) Uani 1 1 d . . . . .
C10 C 0.2530(8) 1.1871(8) 0.2581(7) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.2443 1.1409 0.3230 0.060 Uiso 1 1 calc R . . . .
C11 C 0.2267(9) 1.2995(9) 0.2472(8) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.1994 1.3302 0.3034 0.070 Uiso 1 1 calc R . . . .
C12 C 0.2408(9) 1.3646(8) 0.1546(8) 0.053(2) Uani 1 1 d . . . . .
C13 C 0.2760(8) 1.3233(8) 0.0703(7) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.2810 1.3718 0.0056 0.061 Uiso 1 1 calc R . . . .
C14 C 0.2923(8) 0.9684(8) 0.2704(7) 0.050(2) Uani 1 1 d . . . . .
C15 C 0.1050(8) 0.6904(7) 0.3966(6) 0.0400(18) Uani 1 1 d . . . . .
C16 C 0.2094(9) 0.6804(9) 0.4335(7) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.2241 0.7453 0.4256 0.061 Uiso 1 1 calc R . . . .
C17 C 0.2911(10) 0.5757(9) 0.4814(8) 0.063(3) Uani 1 1 d . . . . .
H17 H 0.3637 0.5684 0.5043 0.076 Uiso 1 1 calc R . . . .
C18 C 0.2686(11) 0.4827(9) 0.4962(9) 0.068(3) Uani 1 1 d . . . . .
H18 H 0.3249 0.4113 0.5309 0.082 Uiso 1 1 calc R . . . .
C19 C 0.1642(11) 0.4908(9) 0.4614(8) 0.066(3) Uani 1 1 d . . . . .
H19 H 0.1491 0.4254 0.4724 0.079 Uiso 1 1 calc R . . . .
C20 C 0.0828(9) 0.5948(8) 0.4106(7) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.0119 0.6012 0.3853 0.061 Uiso 1 1 calc R . . . .
C21 C -0.1440(8) 0.8301(7) 0.3429(6) 0.0407(18) Uani 1 1 d . . . . .
C22 C -0.2113(8) 0.8351(8) 0.2681(6) 0.046(2) Uani 1 1 d . . . . .
H22 H -0.1804 0.8354 0.2016 0.055 Uiso 1 1 calc R . . . .
C23 C -0.3262(9) 0.8399(9) 0.2895(8) 0.057(2) Uani 1 1 d . . . . .
H23 H -0.3728 0.8431 0.2376 0.068 Uiso 1 1 calc R . . . .
C24 C -0.3694(9) 0.8399(9) 0.3841(8) 0.061(3) Uani 1 1 d . . . . .
H24 H -0.4466 0.8426 0.3986 0.074 Uiso 1 1 calc R . . . .
C25 C -0.3037(10) 0.8359(11) 0.4600(7) 0.066(3) Uani 1 1 d . . . . .
H25 H -0.3353 0.8358 0.5263 0.079 Uiso 1 1 calc R . . . .
C26 C -0.1912(9) 0.8323(9) 0.4391(6) 0.054(2) Uani 1 1 d . . . . .
H26 H -0.1462 0.8312 0.4909 0.065 Uiso 1 1 calc R . . . .
C27 C 0.0404(7) 0.8171(8) 0.1884(6) 0.0409(18) Uani 1 1 d . . . . .
H27A H 0.0300 0.7524 0.1788 0.049 Uiso 1 1 calc R . . . .
H27B H -0.0142 0.8863 0.1411 0.049 Uiso 1 1 calc R . . . .
C28 C 0.1665(7) 0.8049(8) 0.1633(6) 0.0407(18) Uani 1 1 d . . . . .
H28A H 0.2215 0.7320 0.2057 0.049 Uiso 1 1 calc R . . . .
H28B H 0.1793 0.8655 0.1793 0.049 Uiso 1 1 calc R . . . .
C29 C 0.1916(7) 0.8110(7) 0.0501(6) 0.0394(17) Uani 1 1 d . . . . .
H29A H 0.1277 0.8771 0.0083 0.047 Uiso 1 1 calc R . . . .
H29B H 0.1921 0.7431 0.0371 0.047 Uiso 1 1 calc R . . . .
C30 C 0.4410(8) 0.6972(8) 0.0912(7) 0.049(2) Uani 1 1 d . . . . .
C31 C 0.4686(10) 0.7023(9) 0.1833(7) 0.060(3) Uani 1 1 d . . . . .
H31 H 0.4335 0.7708 0.2017 0.072 Uiso 1 1 calc R . . . .
C32 C 0.5482(11) 0.6064(11) 0.2496(9) 0.074(3) Uani 1 1 d . . . . .
H32 H 0.5662 0.6099 0.3135 0.089 Uiso 1 1 calc R . . . .
C33 C 0.5995(16) 0.5095(12) 0.2242(12) 0.107(6) Uani 1 1 d . . . . .
H33 H 0.6496 0.4428 0.2709 0.128 Uiso 1 1 calc R . . . .
C34 C 0.5775(17) 0.5095(12) 0.1285(15) 0.122(7) Uani 1 1 d . . . . .
H34 H 0.6185 0.4433 0.1071 0.146 Uiso 1 1 calc R . . . .
C35 C 0.4982(15) 0.6024(11) 0.0628(12) 0.105(6) Uani 1 1 d . . . . .
H35 H 0.4838 0.5996 -0.0025 0.126 Uiso 1 1 calc R . . . .
C36 C 0.3489(7) 0.8209(7) -0.1207(6) 0.0422(18) Uani 1 1 d . . . . .
C37 C 0.2813(8) 0.7922(9) -0.1701(7) 0.053(2) Uani 1 1 d . . . . .
H37 H 0.2242 0.7673 -0.1325 0.063 Uiso 1 1 calc R . . . .
C38 C 0.2937(10) 0.7985(10) -0.2723(8) 0.061(3) Uani 1 1 d . . . . .
H38 H 0.2457 0.7783 -0.3045 0.073 Uiso 1 1 calc R . . . .
C39 C 0.3774(10) 0.8347(10) -0.3283(8) 0.063(3) Uani 1 1 d . . . . .
H39 H 0.3887 0.8376 -0.3985 0.075 Uiso 1 1 calc R . . . .
C40 C 0.4428(10) 0.8662(12) -0.2800(8) 0.071(3) Uani 1 1 d . . . . .
H40 H 0.4989 0.8925 -0.3179 0.085 Uiso 1 1 calc R . . . .
C41 C 0.4293(8) 0.8605(8) -0.1779(7) 0.050(2) Uani 1 1 d . . . . .
H41 H 0.4751 0.8837 -0.1464 0.060 Uiso 1 1 calc R . . . .


_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
C1 S1 1.763(8) . ?
C1 C2 1.412(11) . ?
C1 C6 1.398(12) . ?
Cl1 C5 1.742(10) . ?
Hg1 N1 2.360(6) . ?
Hg1 P1 2.396(2) . ?
Hg1 S1 2.369(2) . ?
N1 C2 1.390(11) . ?
N1 C7 1.318(10) . ?
P1 C15 1.808(9) . ?
P1 C21 1.821(9) . ?
P1 C27 1.823(8) . ?
C2 C3 1.401(10) . ?
Cl2 C12 1.763(10) . ?
Hg2 P2 2.386(2) . ?
Hg2 S2 2.373(2) . ?
Hg2 N3 2.354(7) . ?
N2 C7 1.151(11) . ?
P2 C29 1.808(8) . ?
P2 C30 1.810(9) . ?
P2 C36 1.802(9) . ?
S2 C8 1.757(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(13) . ?
N3 C9 1.410(11) . ?
N3 C14 1.281(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(13) . ?
N4 C14 1.183(11) . ?
C5 C6 1.390(12) . ?
C6 H6 0.9500 . ?
C8 C9 1.411(11) . ?
C8 C13 1.403(13) . ?
C9 C10 1.383(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(14) . ?
C12 C13 1.384(13) . ?
C13 H13 0.9500 . ?
C15 C16 1.391(12) . ?
C15 C20 1.396(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(12) . ?
C21 C26 1.387(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.411(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.349(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(14) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.523(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.534(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.376(13) . ?
C30 C35 1.341(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.34(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.37(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(18) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(13) . ?
C36 C41 1.390(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(14) . ?
C41 H41 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 123.4(6) . . ?
C6 C1 S1 117.2(6) . . ?
C6 C1 C2 119.5(7) . . ?
N1 Hg1 P1 114.69(17) . . ?
N1 Hg1 S1 81.05(17) . . ?
S1 Hg1 P1 157.35(8) . . ?
C2 N1 Hg1 115.0(5) . . ?
C7 N1 Hg1 124.8(5) . . ?
C7 N1 C2 119.9(7) . . ?
C15 P1 Hg1 115.1(3) . . ?
C15 P1 C21 108.1(4) . . ?
C15 P1 C27 104.5(4) . . ?
C21 P1 Hg1 111.8(3) . . ?
C21 P1 C27 107.1(4) . . ?
C27 P1 Hg1 109.7(3) . . ?
C1 S1 Hg1 100.9(3) . . ?
N1 C2 C1 119.3(7) . . ?
N1 C2 C3 122.6(7) . . ?
C3 C2 C1 118.0(8) . . ?
S2 Hg2 P2 155.78(7) . . ?
N3 Hg2 P2 122.66(18) . . ?
N3 Hg2 S2 81.46(18) . . ?
C29 P2 Hg2 112.3(3) . . ?
C29 P2 C30 105.7(4) . . ?
C30 P2 Hg2 111.4(3) . . ?
C36 P2 Hg2 109.7(3) . . ?
C36 P2 C29 106.4(4) . . ?
C36 P2 C30 111.2(4) . . ?
C8 S2 Hg2 98.6(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.1(8) . . ?
C4 C3 H3 119.0 . . ?
C9 N3 Hg2 112.4(5) . . ?
C14 N3 Hg2 124.1(7) . . ?
C14 N3 C9 118.4(8) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(8) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 Cl1 120.2(7) . . ?
C4 C5 C6 120.9(9) . . ?
C6 C5 Cl1 118.9(7) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(8) . . ?
C5 C6 H6 119.8 . . ?
N2 C7 N1 174.6(9) . . ?
C9 C8 S2 124.2(7) . . ?
C13 C8 S2 117.0(7) . . ?
C13 C8 C9 118.8(9) . . ?
N3 C9 C8 118.7(8) . . ?
C10 C9 N3 122.3(8) . . ?
C10 C9 C8 119.0(8) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(9) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(9) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 Cl2 119.6(8) . . ?
C11 C12 C13 121.9(9) . . ?
C13 C12 Cl2 118.5(8) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.7(9) . . ?
C12 C13 H13 120.1 . . ?
N4 C14 N3 175.2(11) . . ?
C16 C15 P1 120.6(7) . . ?
C16 C15 C20 119.8(8) . . ?
C20 C15 P1 119.4(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(9) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(10) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(10) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.3(10) . . ?
C20 C19 H19 120.4 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.8(10) . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P1 122.1(6) . . ?
C22 C21 C26 119.1(8) . . ?
C26 C21 P1 118.7(7) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(8) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(10) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(10) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(9) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.3(9) . . ?
C25 C26 H26 119.8 . . ?
P1 C27 H27A 109.4 . . ?
P1 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 P1 111.1(5) . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.7(6) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
P2 C29 H29A 109.1 . . ?
P2 C29 H29B 109.1 . . ?
C28 C29 P2 112.4(6) . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 P2 118.2(8) . . ?
C35 C30 P2 122.5(8) . . ?
C35 C30 C31 119.3(10) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(11) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(12) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 117.9(12) . . ?
C34 C33 H33 121.0 . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.0(15) . . ?
C35 C34 H34 119.0 . . ?
C30 C35 C34 119.8(14) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 P2 123.7(7) . . ?
C37 C36 C41 118.0(8) . . ?
C41 C36 P2 118.1(7) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.0(9) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(10) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.7 . . ?
C40 C39 C38 118.6(9) . . ?
C40 C39 H39 120.7 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.5(10) . . ?
C41 C40 H40 119.2 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.2(10) . . ?
C40 C41 H41 119.9 . . ?

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
C1 C2 C3 C4 0.0(13) . . . . ?
Cl1 C5 C6 C1 179.4(7) . . . . ?
Hg1 N1 C2 C1 3.4(10) . . . . ?
Hg1 N1 C2 C3 -175.0(7) . . . . ?
Hg1 P1 C15 C16 -23.5(8) . . . . ?
Hg1 P1 C15 C20 163.0(6) . . . . ?
Hg1 P1 C21 C22 116.8(7) . . . . ?
Hg1 P1 C21 C26 -61.8(8) . . . . ?
Hg1 P1 C27 C28 61.7(7) . . . . ?
N1 C2 C3 C4 178.4(9) . . . . ?
P1 C15 C16 C17 -172.1(8) . . . . ?
P1 C15 C20 C19 173.9(8) . . . . ?
P1 C21 C22 C23 -179.9(7) . . . . ?
P1 C21 C26 C25 -179.4(9) . . . . ?
P1 C27 C28 C29 -174.4(6) . . . . ?
S1 C1 C2 N1 2.2(12) . . . . ?
S1 C1 C2 C3 -179.3(7) . . . . ?
S1 C1 C6 C5 178.5(7) . . . . ?
C2 C1 S1 Hg1 -6.1(8) . . . . ?
C2 C1 C6 C5 -0.6(13) . . . . ?
C2 C3 C4 C5 1.1(15) . . . . ?
Cl2 C12 C13 C8 179.5(7) . . . . ?
Hg2 P2 C29 C28 -62.6(6) . . . . ?
Hg2 P2 C30 C31 33.3(9) . . . . ?
Hg2 P2 C30 C35 -145.0(12) . . . . ?
Hg2 P2 C36 C37 -134.9(8) . . . . ?
Hg2 P2 C36 C41 39.7(8) . . . . ?
Hg2 S2 C8 C9 16.5(8) . . . . ?
Hg2 S2 C8 C13 -165.2(7) . . . . ?
Hg2 N3 C9 C8 -14.7(10) . . . . ?
Hg2 N3 C9 C10 165.8(7) . . . . ?
P2 C30 C31 C32 176.3(9) . . . . ?
P2 C30 C35 C34 -177.4(15) . . . . ?
P2 C36 C37 C38 176.6(8) . . . . ?
P2 C36 C41 C40 -177.3(9) . . . . ?
S2 C8 C9 N3 -2.2(12) . . . . ?
S2 C8 C9 C10 177.4(7) . . . . ?
S2 C8 C13 C12 -175.8(7) . . . . ?
C3 C4 C5 Cl1 -179.6(7) . . . . ?
C3 C4 C5 C6 -1.9(15) . . . . ?
N3 C9 C10 C11 179.6(9) . . . . ?
C4 C5 C6 C1 1.7(14) . . . . ?
C6 C1 S1 Hg1 174.8(6) . . . . ?
C6 C1 C2 N1 -178.7(8) . . . . ?
C6 C1 C2 C3 -0.3(12) . . . . ?
C7 N1 C2 C1 -169.8(8) . . . . ?
C7 N1 C2 C3 11.8(13) . . . . ?
C8 C9 C10 C11 0.1(14) . . . . ?
C9 C8 C13 C12 2.6(14) . . . . ?
C9 C10 C11 C12 -0.9(15) . . . . ?
C10 C11 C12 Cl2 179.6(8) . . . . ?
C10 C11 C12 C13 2.6(16) . . . . ?
C11 C12 C13 C8 -3.5(15) . . . . ?
C13 C8 C9 N3 179.5(8) . . . . ?
C13 C8 C9 C10 -0.9(13) . . . . ?
C14 N3 C9 C8 -170.6(8) . . . . ?
C14 N3 C9 C10 9.9(13) . . . . ?
C15 P1 C21 C22 -115.6(8) . . . . ?
C15 P1 C21 C26 65.8(8) . . . . ?
C15 P1 C27 C28 -62.2(7) . . . . ?
C15 C16 C17 C18 -2.4(16) . . . . ?
C16 C15 C20 C19 0.3(14) . . . . ?
C16 C17 C18 C19 1.5(18) . . . . ?
C17 C18 C19 C20 0.3(18) . . . . ?
C18 C19 C20 C15 -1.2(16) . . . . ?
C20 C15 C16 C17 1.5(14) . . . . ?
C21 P1 C15 C16 -149.2(7) . . . . ?
C21 P1 C15 C20 37.2(8) . . . . ?
C21 P1 C27 C28 -176.7(6) . . . . ?
C21 C22 C23 C24 0.2(16) . . . . ?
C22 C21 C26 C25 2.0(16) . . . . ?
C22 C23 C24 C25 0.4(18) . . . . ?
C23 C24 C25 C26 0.2(19) . . . . ?
C24 C25 C26 C21 -1.4(18) . . . . ?
C26 C21 C22 C23 -1.4(14) . . . . ?
C27 P1 C15 C16 96.9(7) . . . . ?
C27 P1 C15 C20 -76.7(8) . . . . ?
C27 P1 C21 C22 -3.5(9) . . . . ?
C27 P1 C21 C26 178.0(8) . . . . ?
C27 C28 C29 P2 170.0(6) . . . . ?
C29 P2 C30 C31 -88.9(9) . . . . ?
C29 P2 C30 C35 92.8(13) . . . . ?
C29 P2 C36 C37 -13.2(9) . . . . ?
C29 P2 C36 C41 161.4(7) . . . . ?
C30 P2 C29 C28 59.1(7) . . . . ?
C30 P2 C36 C37 101.4(9) . . . . ?
C30 P2 C36 C41 -84.0(8) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C30 C35 C34 4(2) . . . . ?
C31 C32 C33 C34 4(3) . . . . ?
C32 C33 C34 C35 -5(3) . . . . ?
C33 C34 C35 C30 1(3) . . . . ?
C35 C30 C31 C32 -5.3(18) . . . . ?
C36 P2 C29 C28 177.3(6) . . . . ?
C36 P2 C30 C31 156.1(8) . . . . ?
C36 P2 C30 C35 -22.3(13) . . . . ?
C36 C37 C38 C39 0.2(17) . . . . ?
C37 C36 C41 C40 -2.4(15) . . . . ?
C37 C38 C39 C40 -1.8(18) . . . . ?
C38 C39 C40 C41 1.3(19) . . . . ?
C39 C40 C41 C36 0.8(18) . . . . ?
C41 C36 C37 C38 2.0(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ipds4387
_database_code_depnum_ccdc_archive 'CCDC 2097815'
loop_
_audit_author_name
_audit_author_address
'Christoph Wagner'
;Martin Luther Universitaet Halle Wittenberg
Germany
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H38 Hg2 N4 P2 S2'
_chemical_formula_sum            'C43 H38 Hg2 N4 P2 S2'
_chemical_formula_weight         1138.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.5564(7)
_cell_length_b                   13.6816(7)
_cell_length_c                   13.8244(8)
_cell_angle_alpha                71.447(4)
_cell_angle_beta                 83.165(5)
_cell_angle_gamma                64.836(4)
_cell_volume                     2037.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15585
_cell_measurement_temperature    213
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      1.55
_shelx_estimated_absorpt_T_max   0.483
_shelx_estimated_absorpt_T_min   0.238
_exptl_absorpt_coefficient_mu    7.743
_exptl_absorpt_correction_T_max  0.6078
_exptl_absorpt_correction_T_min  0.3119
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16910
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.792
_diffrn_ambient_temperature      213
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  IPDS
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6584
_reflns_number_total             8755
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        'STOE X-Area 1.77'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL2017/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT2014/7 (Sheldrick, 2015a)'
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.090
_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)+(0.0498P)²+3.6536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C14(H14), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43)
2.c Idealised Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.6939(7) 0.2889(6) 0.9189(5) 0.0449(16) Uani 1 1 d . . . . .
C2 C 0.7081(7) 0.3601(6) 0.8232(5) 0.0433(16) Uani 1 1 d . . . . .
C3 C 0.7470(7) 0.3131(7) 0.7425(5) 0.0479(17) Uani 1 1 d . . . . .
H3 H 0.7584 0.3590 0.6778 0.058 Uiso 1 1 calc R . . . .
C4 C 0.7692(8) 0.2031(7) 0.7539(6) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.7966 0.1742 0.6973 0.067 Uiso 1 1 calc R . . . .
C5 C 0.7526(8) 0.1329(7) 0.8458(6) 0.0544(19) Uani 1 1 d . . . . .
C6 C 0.7172(7) 0.1769(7) 0.9270(6) 0.0501(18) Uani 1 1 d . . . . .
H6 H 0.7082 0.1290 0.9914 0.060 Uiso 1 1 calc R . . . .
C7 C 0.7076(7) 0.5344(7) 0.7298(5) 0.0499(18) Uani 1 1 d . . . . .
C8 C 0.7796(11) 0.0110(8) 0.8571(9) 0.081(3) Uani 1 1 d . . . . .
H8A H 0.8039 -0.0037 0.7912 0.097 Uiso 1 1 calc R . . . .
H8B H 0.7092 -0.0033 0.8796 0.097 Uiso 1 1 calc R . . . .
H8C H 0.8433 -0.0391 0.9077 0.097 Uiso 1 1 calc R . . . .
C9 C 1.0385(7) 0.2472(5) 0.7061(5) 0.0400(15) Uani 1 1 d . . . . .
C10 C 1.0147(6) 0.2649(6) 0.8029(5) 0.0366(14) Uani 1 1 d . . . . .
C11 C 1.0284(7) 0.1703(6) 0.8872(5) 0.0423(15) Uani 1 1 d . . . . .
H11 H 1.0118 0.1800 0.9532 0.051 Uiso 1 1 calc R . . . .
C12 C 1.0651(7) 0.0641(6) 0.8776(6) 0.0492(18) Uani 1 1 d . . . . .
H12 H 1.0746 0.0019 0.9369 0.059 Uiso 1 1 calc R . . . .
C13 C 1.0886(7) 0.0458(6) 0.7820(6) 0.0456(16) Uani 1 1 d . . . . .
C14 C 1.0761(7) 0.1386(6) 0.6976(5) 0.0438(16) Uani 1 1 d . . . . .
H14 H 1.0938 0.1278 0.6320 0.053 Uiso 1 1 calc R . . . .
C15 C 0.9419(6) 0.3912(6) 0.8990(5) 0.0371(14) Uani 1 1 d . . . . .
C16 C 1.1286(9) -0.0712(7) 0.7719(7) 0.062(2) Uani 1 1 d . . . . .
H16A H 1.1324 -0.1249 0.8396 0.075 Uiso 1 1 calc R . . . .
H16B H 1.2068 -0.0935 0.7416 0.075 Uiso 1 1 calc R . . . .
H16C H 1.0728 -0.0711 0.7281 0.075 Uiso 1 1 calc R . . . .
C17 C 0.6544(6) 0.6748(6) 1.1173(5) 0.0433(16) Uani 1 1 d . . . . .
C18 C 0.5723(7) 0.6413(7) 1.1732(6) 0.0540(19) Uani 1 1 d . . . . .
H18 H 0.5249 0.6208 1.1417 0.065 Uiso 1 1 calc R . . . .
C19 C 0.5565(9) 0.6364(9) 1.2774(6) 0.069(3) Uani 1 1 d . . . . .
H19 H 0.4991 0.6132 1.3161 0.082 Uiso 1 1 calc R . . . .
C20 C 0.6286(8) 0.6670(8) 1.3223(7) 0.064(2) Uani 1 1 d . . . . .
H20 H 0.6187 0.6663 1.3917 0.077 Uiso 1 1 calc R . . . .
C21 C 0.7119(8) 0.6972(8) 1.2660(6) 0.058(2) Uani 1 1 d . . . . .
H21 H 0.7623 0.7141 1.2977 0.070 Uiso 1 1 calc R . . . .
C22 C 0.7253(7) 0.7039(7) 1.1629(6) 0.0489(17) Uani 1 1 d . . . . .
H22 H 0.7820 0.7281 1.1241 0.059 Uiso 1 1 calc R . . . .
C23 C 0.5634(6) 0.8006(6) 0.9043(6) 0.0458(17) Uani 1 1 d . . . . .
C24 C 0.5093(10) 0.8993(8) 0.9292(8) 0.077(3) Uani 1 1 d . . . . .
H24 H 0.5262 0.9019 0.9932 0.093 Uiso 1 1 calc R . . . .
C25 C 0.4300(13) 0.9955(9) 0.8619(10) 0.104(4) Uani 1 1 d . . . . .
H25 H 0.3922 1.0637 0.8800 0.125 Uiso 1 1 calc R . . . .
C26 C 0.4061(11) 0.9922(9) 0.7692(9) 0.088(3) Uani 1 1 d . . . . .
H26 H 0.3537 1.0589 0.7220 0.105 Uiso 1 1 calc R . . . .
C27 C 0.4571(10) 0.8937(9) 0.7445(7) 0.074(3) Uani 1 1 d . . . . .
H27 H 0.4389 0.8916 0.6806 0.088 Uiso 1 1 calc R . . . .
C28 C 0.5355(8) 0.7966(8) 0.8116(6) 0.060(2) Uani 1 1 d . . . . .
H28 H 0.5700 0.7277 0.7945 0.072 Uiso 1 1 calc R . . . .
C29 C 0.8129(6) 0.6815(6) 0.9474(5) 0.0389(14) Uani 1 1 d . . . . .
H29A H 0.8129 0.7494 0.9586 0.047 Uiso 1 1 calc R . . . .
H29B H 0.8768 0.6143 0.9904 0.047 Uiso 1 1 calc R . . . .
C30 C 0.8378(7) 0.6870(6) 0.8336(5) 0.0432(15) Uani 1 1 d . . . . .
H30A H 0.8250 0.6263 0.8193 0.052 Uiso 1 1 calc R . . . .
H30B H 0.7827 0.7607 0.7897 0.052 Uiso 1 1 calc R . . . .
C31 C 0.9627(6) 0.6733(6) 0.8094(5) 0.0394(15) Uani 1 1 d . . . . .
H31A H 1.0173 0.6020 0.8566 0.047 Uiso 1 1 calc R . . . .
H31B H 0.9738 0.7366 0.8198 0.047 Uiso 1 1 calc R . . . .
C32 C 0.8982(7) 0.8081(6) 0.6032(5) 0.0414(15) Uani 1 1 d . . . . .
C33 C 0.7898(7) 0.8225(7) 0.5691(6) 0.0529(19) Uani 1 1 d . . . . .
H33 H 0.7736 0.7586 0.5773 0.063 Uiso 1 1 calc R . . . .
C34 C 0.7067(9) 0.9306(8) 0.5234(7) 0.067(2) Uani 1 1 d . . . . .
H34 H 0.6331 0.9408 0.5007 0.080 Uiso 1 1 calc R . . . .
C35 C 0.7306(9) 1.0228(8) 0.5109(7) 0.069(3) Uani 1 1 d . . . . .
H35 H 0.6728 1.0965 0.4802 0.083 Uiso 1 1 calc R . . . .
C36 C 0.8366(9) 1.0101(7) 0.5418(7) 0.066(2) Uani 1 1 d . . . . .
H36 H 0.8526 1.0747 0.5309 0.079 Uiso 1 1 calc R . . . .
C37 C 0.9206(8) 0.9029(6) 0.5893(6) 0.0531(19) Uani 1 1 d . . . . .
H37 H 0.9933 0.8943 0.6123 0.064 Uiso 1 1 calc R . . . .
C38 C 1.1467(7) 0.6635(6) 0.6560(5) 0.0426(16) Uani 1 1 d . . . . .
C39 C 1.2125(7) 0.6608(7) 0.7313(5) 0.0465(16) Uani 1 1 d . . . . .
H39 H 1.1812 0.6608 0.7973 0.056 Uiso 1 1 calc R . . . .
C40 C 1.3246(8) 0.6580(8) 0.7096(6) 0.058(2) Uani 1 1 d . . . . .
H40 H 1.3695 0.6571 0.7608 0.070 Uiso 1 1 calc R . . . .
C41 C 1.3710(8) 0.6566(8) 0.6144(7) 0.059(2) Uani 1 1 d . . . . .
H41 H 1.4474 0.6551 0.5999 0.071 Uiso 1 1 calc R . . . .
C42 C 1.3059(8) 0.6574(8) 0.5398(6) 0.062(2) Uani 1 1 d . . . . .
H42 H 1.3384 0.6552 0.4744 0.075 Uiso 1 1 calc R . . . .
C43 C 1.1941(8) 0.6612(7) 0.5598(6) 0.0530(19) Uani 1 1 d . . . . .
H43 H 1.1495 0.6624 0.5082 0.064 Uiso 1 1 calc R . . . .
N1 N 0.6809(6) 0.4739(5) 0.8133(4) 0.0432(13) Uani 1 1 d . . . . .
N2 N 0.7316(7) 0.5941(6) 0.6551(5) 0.0608(18) Uani 1 1 d . . . . .
N3 N 0.9789(6) 0.3726(5) 0.8118(4) 0.0427(13) Uani 1 1 d . . . . .
N4 N 0.9056(6) 0.4160(5) 0.9728(4) 0.0470(14) Uani 1 1 d . . . . .
S1 S 0.64016(18) 0.33612(16) 1.02764(14) 0.0459(4) Uani 1 1 d . . . . .
S2 S 1.0237(2) 0.35830(16) 0.59134(13) 0.0507(5) Uani 1 1 d . . . . .
P1 P 0.67271(16) 0.67363(15) 0.98649(13) 0.0385(4) Uani 1 1 d . . . . .
P2 P 0.99771(17) 0.67054(15) 0.67855(12) 0.0377(4) Uani 1 1 d . . . . .
Hg1 Hg 0.66575(3) 0.50746(2) 0.97157(2) 0.04393(9) Uani 1 1 d . . . . .
Hg2 Hg 0.97975(3) 0.51111(2) 0.65668(2) 0.04353(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.415(10) . ?
C1 C6 1.401(11) . ?
C1 S1 1.772(8) . ?
C2 C3 1.399(10) . ?
C2 N1 1.408(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(11) . ?
C5 C6 1.379(11) . ?
C5 C8 1.513(12) . ?
C6 H6 0.9500 . ?
C7 N1 1.291(9) . ?
C7 N2 1.192(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.410(9) . ?
C9 C14 1.394(9) . ?
C9 S2 1.777(6) . ?
C10 C11 1.401(9) . ?
C10 N3 1.390(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(10) . ?
C13 C14 1.390(9) . ?
C13 C16 1.508(10) . ?
C14 H14 0.9500 . ?
C15 N3 1.301(8) . ?
C15 N4 1.158(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.363(10) . ?
C17 C22 1.393(10) . ?
C17 P1 1.800(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.414(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.415(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.356(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(12) . ?
C23 C28 1.390(11) . ?
C23 P1 1.811(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.360(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(12) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.551(9) . ?
C29 P1 1.817(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.506(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 P2 1.818(6) . ?
C32 C33 1.407(11) . ?
C32 C37 1.391(10) . ?
C32 P2 1.803(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(10) . ?
C38 C43 1.396(10) . ?
C38 P2 1.825(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(12) . ?
C43 H43 0.9500 . ?
N1 Hg1 2.345(6) . ?
N3 Hg2 2.370(5) . ?
S1 Hg1 2.3715(18) . ?
S2 Hg2 2.3651(18) . ?
P1 Hg1 2.3855(18) . ?
P2 Hg2 2.3987(17) . ?

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
C2 C1 S1 123.3(6) . . ?
C6 C1 C2 118.6(7) . . ?
C6 C1 S1 118.0(6) . . ?
C3 C2 C1 117.5(7) . . ?
C3 C2 N1 123.5(6) . . ?
N1 C2 C1 119.0(7) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(7) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(8) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C8 120.6(8) . . ?
C6 C5 C4 117.3(7) . . ?
C6 C5 C8 122.0(8) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 C1 123.1(7) . . ?
C5 C6 H6 118.5 . . ?
N2 C7 N1 176.7(9) . . ?
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 . . ?
C10 C9 S2 122.9(5) . . ?
C14 C9 C10 120.0(6) . . ?
C14 C9 S2 117.1(5) . . ?
C11 C10 C9 117.2(6) . . ?
N3 C10 C9 120.2(6) . . ?
N3 C10 C11 122.6(6) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.1(7) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.1(6) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C16 120.8(7) . . ?
C14 C13 C12 117.6(7) . . ?
C14 C13 C16 121.6(7) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 C9 122.0(7) . . ?
C13 C14 H14 119.0 . . ?
N4 C15 N3 175.1(8) . . ?
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 . . ?
C18 C17 C22 120.0(7) . . ?
C18 C17 P1 118.3(6) . . ?
C22 C17 P1 121.6(6) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(8) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.2(8) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(8) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(8) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C21 119.3(7) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C28 119.3(7) . . ?
C24 C23 P1 122.7(6) . . ?
C28 C23 P1 118.0(6) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(9) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(10) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(9) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(9) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.6(9) . . ?
C27 C28 H28 120.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C30 C29 P1 112.2(5) . . ?
P1 C29 H29A 109.2 . . ?
P1 C29 H29B 109.2 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 C29 110.3(6) . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C30 C31 P2 111.4(5) . . ?
H31A C31 H31B 108.0 . . ?
P2 C31 H31A 109.3 . . ?
P2 C31 H31B 109.3 . . ?
C33 C32 P2 119.8(5) . . ?
C37 C32 C33 119.2(7) . . ?
C37 C32 P2 120.5(6) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(8) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(9) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(9) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(9) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0(8) . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C43 119.8(7) . . ?
C39 C38 P2 121.9(5) . . ?
C43 C38 P2 118.3(6) . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.7(7) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(8) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(8) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(7) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 120.1 . . ?
C42 C43 C38 119.8(7) . . ?
C42 C43 H43 120.1 . . ?
C2 N1 Hg1 112.6(4) . . ?
C7 N1 C2 118.5(7) . . ?
C7 N1 Hg1 124.0(5) . . ?
C10 N3 Hg2 114.2(4) . . ?
C15 N3 C10 119.8(6) . . ?
C15 N3 Hg2 125.9(5) . . ?
C1 S1 Hg1 98.6(2) . . ?
C9 S2 Hg2 100.9(2) . . ?
C17 P1 C23 110.9(4) . . ?
C17 P1 C29 106.4(3) . . ?
C17 P1 Hg1 110.3(2) . . ?
C23 P1 C29 105.2(3) . . ?
C23 P1 Hg1 111.4(3) . . ?
C29 P1 Hg1 112.3(2) . . ?
C31 P2 C38 107.2(3) . . ?
C31 P2 Hg2 108.9(2) . . ?
C32 P2 C31 103.8(3) . . ?
C32 P2 C38 107.4(3) . . ?
C32 P2 Hg2 116.3(2) . . ?
C38 P2 Hg2 112.5(2) . . ?
N1 Hg1 S1 81.61(15) . . ?
N1 Hg1 P1 121.72(14) . . ?
S1 Hg1 P1 156.51(6) . . ?
N3 Hg2 P2 114.02(14) . . ?
S2 Hg2 N3 81.36(15) . . ?
S2 Hg2 P2 157.20(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.0(12) . . . . ?
C1 C2 N1 C7 171.6(7) . . . . ?
C1 C2 N1 Hg1 15.7(8) . . . . ?
C2 C1 C6 C5 -0.4(12) . . . . ?
C2 C1 S1 Hg1 -16.3(7) . . . . ?
C2 C3 C4 C5 0.9(13) . . . . ?
C3 C2 N1 C7 -9.5(11) . . . . ?
C3 C2 N1 Hg1 -165.5(6) . . . . ?
C3 C4 C5 C6 -2.5(13) . . . . ?
C3 C4 C5 C8 -179.0(9) . . . . ?
C4 C5 C6 C1 2.3(12) . . . . ?
C6 C1 C2 C3 -1.2(11) . . . . ?
C6 C1 C2 N1 177.8(7) . . . . ?
C6 C1 S1 Hg1 167.3(6) . . . . ?
C8 C5 C6 C1 178.7(9) . . . . ?
C9 C10 C11 C12 1.0(11) . . . . ?
C9 C10 N3 C15 170.7(7) . . . . ?
C9 C10 N3 Hg2 -5.2(8) . . . . ?
C10 C9 C14 C13 1.7(11) . . . . ?
C10 C9 S2 Hg2 5.5(6) . . . . ?
C10 C11 C12 C13 -1.1(12) . . . . ?
C11 C10 N3 C15 -9.0(10) . . . . ?
C11 C10 N3 Hg2 175.1(5) . . . . ?
C11 C12 C13 C14 1.4(12) . . . . ?
C11 C12 C13 C16 -179.9(8) . . . . ?
C12 C13 C14 C9 -1.7(11) . . . . ?
C14 C9 C10 C11 -1.3(10) . . . . ?
C14 C9 C10 N3 179.0(7) . . . . ?
C14 C9 S2 Hg2 -174.1(5) . . . . ?
C16 C13 C14 C9 179.6(8) . . . . ?
C17 C18 C19 C20 -0.2(14) . . . . ?
C18 C17 C22 C21 0.7(12) . . . . ?
C18 C17 P1 C23 82.4(7) . . . . ?
C18 C17 P1 C29 -163.7(6) . . . . ?
C18 C17 P1 Hg1 -41.6(7) . . . . ?
C18 C19 C20 C21 -1.6(15) . . . . ?
C19 C20 C21 C22 2.9(15) . . . . ?
C20 C21 C22 C17 -2.5(13) . . . . ?
C22 C17 C18 C19 0.6(13) . . . . ?
C22 C17 P1 C23 -100.5(7) . . . . ?
C22 C17 P1 C29 13.4(7) . . . . ?
C22 C17 P1 Hg1 135.5(6) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C23 C28 C27 2.6(14) . . . . ?
C24 C23 P1 C17 24.4(9) . . . . ?
C24 C23 P1 C29 -90.3(8) . . . . ?
C24 C23 P1 Hg1 147.7(8) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C25 C26 C27 C28 -1.4(19) . . . . ?
C26 C27 C28 C23 -1.0(16) . . . . ?
C28 C23 C24 C25 -1.9(17) . . . . ?
C28 C23 P1 C17 -156.5(6) . . . . ?
C28 C23 P1 C29 88.8(7) . . . . ?
C28 C23 P1 Hg1 -33.2(7) . . . . ?
C29 C30 C31 P2 176.4(5) . . . . ?
C30 C29 P1 C17 -177.3(5) . . . . ?
C30 C29 P1 C23 -59.5(6) . . . . ?
C30 C29 P1 Hg1 61.9(5) . . . . ?
C30 C31 P2 C32 62.7(6) . . . . ?
C30 C31 P2 C38 176.2(5) . . . . ?
C30 C31 P2 Hg2 -61.8(5) . . . . ?
C32 C33 C34 C35 0.5(14) . . . . ?
C33 C32 C37 C36 -0.3(12) . . . . ?
C33 C32 P2 C31 -94.4(6) . . . . ?
C33 C32 P2 C38 152.3(6) . . . . ?
C33 C32 P2 Hg2 25.2(7) . . . . ?
C33 C34 C35 C36 0.7(15) . . . . ?
C34 C35 C36 C37 -1.8(15) . . . . ?
C35 C36 C37 C32 1.5(14) . . . . ?
C37 C32 C33 C34 -0.8(12) . . . . ?
C37 C32 P2 C31 77.5(7) . . . . ?
C37 C32 P2 C38 -35.9(7) . . . . ?
C37 C32 P2 Hg2 -163.0(5) . . . . ?
C38 C39 C40 C41 -0.8(13) . . . . ?
C39 C38 C43 C42 -0.6(12) . . . . ?
C39 C38 P2 C31 0.2(7) . . . . ?
C39 C38 P2 C32 111.2(6) . . . . ?
C39 C38 P2 Hg2 -119.6(6) . . . . ?
C39 C40 C41 C42 -0.3(14) . . . . ?
C40 C41 C42 C43 1.0(15) . . . . ?
C41 C42 C43 C38 -0.5(14) . . . . ?
C43 C38 C39 C40 1.2(12) . . . . ?
C43 C38 P2 C31 -179.6(6) . . . . ?
C43 C38 P2 C32 -68.6(7) . . . . ?
C43 C38 P2 Hg2 60.7(7) . . . . ?
N1 C2 C3 C4 -177.9(8) . . . . ?
N3 C10 C11 C12 -179.3(7) . . . . ?
S1 C1 C2 C3 -177.5(6) . . . . ?
S1 C1 C2 N1 1.4(10) . . . . ?
S1 C1 C6 C5 176.1(6) . . . . ?
S2 C9 C10 C11 179.2(6) . . . . ?
S2 C9 C10 N3 -0.5(10) . . . . ?
S2 C9 C14 C13 -178.8(6) . . . . ?
P1 C17 C18 C19 177.8(7) . . . . ?
P1 C17 C22 C21 -176.4(6) . . . . ?
P1 C23 C24 C25 177.2(10) . . . . ?
P1 C23 C28 C27 -176.5(7) . . . . ?
P1 C29 C30 C31 -170.3(5) . . . . ?
P2 C32 C33 C34 171.2(7) . . . . ?
P2 C32 C37 C36 -172.1(7) . . . . ?
P2 C38 C39 C40 -178.5(6) . . . . ?
P2 C38 C43 C42 179.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
