# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_rwg2023_24sm9gau
_database_code_depnum_ccdc_archive 'CCDC 2293083'
loop_
_audit_author_name
_audit_author_address
'Gable Robert W.'
;School of Chemistry, University of Melbourne, Victoria, Australia
Australia
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;
_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40 Br2 Hg2 N4 O2 P2 S4'
_chemical_formula_sum            'C56 H40 Br2 Hg2 N4 O2 P2 S4'
_chemical_formula_weight         1552.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H40 Br2 Hg2 N6 O2 P2 S4'
_chemical_oxdiff_usercomment     31OR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.39445(12)
_cell_length_b                   9.92513(6)
_cell_length_c                   25.51536(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5418.00(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50007
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.4390
_cell_measurement_theta_min      4.0260
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.146
_exptl_absorpt_coefficient_mu    14.116
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0105
0 0 1 0.0105
1 0 -1 0.0105
-1 0 1 0.0105
1 1 0 0.0906
-1 -1 0 0.0906

_exptl_crystal_recrystallization_method 
'grown by slow evaporation from methanol '
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.021
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0000 -1.0000 0.0361 0.0191 0.0445
-0.0000 -0.0000 1.0000 -0.0361 -0.0191 -0.0445
1.0000 0.0000 -1.0000 0.0929 0.0139 0.0006
-1.0000 -0.0000 1.0000 -0.0929 -0.0139 -0.0006
1.0000 1.0000 0.0000 0.0785 -0.1520 0.0017
-1.0000 -1.0000 -0.0000 -0.0785 0.1520 -0.0017

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            78564
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.844
_diffrn_reflns_theta_min         3.464
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  21.00   0.50    0.16    --  -48.36  38.00 150.00  126
  2  ω    -35.00  17.00   0.50    0.16    --  -48.36  38.00  60.00  104
  3  ω    -19.00   7.00   0.50    0.16    --  -48.36  77.00  30.00   52
  4  ω    -69.00 -38.00   0.50    0.16    --  -48.36  77.00  30.00   62
  5  ω    -10.00  19.00   0.50    0.16    --  -48.36  19.00-180.00   58
  6  ω    -83.00 -17.00   0.50    0.16    --  -48.36 125.00 -90.00  132
  7  ω    -54.00 -21.00   0.50    0.64    --  -90.00 125.00  30.00   66
  8  ω   -120.00 -37.00   0.50    0.16    --  -48.36 -38.00-120.00  166
  9  ω   -117.00 -39.00   0.50    0.16    --  -48.36 -77.00-150.00  156
 10  ω     40.00 100.00   0.50    0.64    --  111.50 -77.00  60.00  120
 11  ω     54.00  96.00   0.50    0.64    --  111.50 -77.00  90.00   84
 12  ω     55.00  83.00   0.50    0.64    --  111.50 -77.00 150.00   56
 13  ω     40.00  71.00   0.50    0.64    --  111.50 -61.00 150.00   62
 14  ω     50.00  76.00   0.50    0.64    --  111.50 -77.00  30.00   52
 15  ω     42.00  70.00   0.50    0.64    --  111.50 -61.00  90.00   56
 16  ω     41.00  66.00   0.50    0.64    --  111.50 -61.00   0.00   50
 17  ω     45.00  70.00   0.50    0.64    --  111.50 -61.00 -90.00   50
 18  ω     41.00  69.00   0.50    0.64    --  111.50 -61.00-180.00   56
 19  ω     45.00  77.00   0.50    0.64    --  111.50-134.00 -67.46   64
 20  ω     93.00 118.00   0.50    0.64    --  111.50-134.00 -67.46   50
 21  ω     51.00  77.00   0.50    0.64    --  111.50-125.00 -30.00   52
 22  ω     47.00  74.00   0.50    0.64    --  111.50-125.00   0.00   54
 23  ω     43.00  83.00   0.50    0.64    --  111.50-125.00  60.00   80
 24  ω     80.00 105.00   0.50    0.64    --  111.50 -96.00 144.66   50
 25  ω     44.00 105.00   0.50    0.64    --  111.50 -98.00  -6.09  122
 26  ω     45.00 105.00   0.50    0.64    --  111.50 -94.00   0.00  120
 27  ω     52.00  78.00   0.50    0.64    --  111.50-125.00 -90.00   52
 28  ω     59.00 110.00   0.50    0.64    --  111.50-125.00-120.00  102
 29  ω     40.00 105.00   0.50    0.64    --  111.50 -94.00 -60.00  130
 30  ω     79.00 105.00   0.50    0.64    --  111.50 -94.00 -90.00   52
 31  ω     48.00  87.00   0.50    0.16    --   48.36-125.00 -60.00   78
 32  ω     80.00 105.00   0.50    0.64    --  111.50 -94.00-150.00   50
 33  ω     71.00 105.00   0.50    0.64    --  111.50 -94.00  30.00   68
 34  ω     79.00 104.00   0.50    0.64    --  111.50 -94.00  60.00   50
 35  ω     44.00  70.00   0.50    0.64    --  111.50 -94.00  90.00   52
 36  ω     48.00 105.00   0.50    0.64    --  111.50 -94.00 150.00  114
 37  ω     79.00 105.00   0.50    0.64    --  111.50 -94.00  90.00   52
 38  ω     77.00 103.00   0.50    0.64    --  111.50 -94.00 -30.00   52
 39  ω     48.00  74.00   0.50    0.64    --  111.50 -94.00 -90.00   52
 40  ω     41.00 105.00   0.50    0.64    --  111.50 -94.00-120.00  128
 41  ω    106.00 177.00   0.50    0.64    --  111.50  15.00  90.00  142
 42  ω    106.00 178.00   0.50    0.64    --  111.50  45.00 -30.00  144
 43  ω    117.00 172.00   0.50    0.64    --  111.50  61.00-180.00  110
 44  ω    103.00 178.00   0.50    0.64    --  111.50  45.00-150.00  150
 45  ω    101.00 129.00   0.50    0.64    --  111.50  30.00-180.00   56
 46  ω    133.00 164.00   0.50    0.64    --  111.50  30.00-180.00   62
 47  ω    102.00 168.00   0.50    0.64    --  111.50  15.00 -60.00  132
 48  ω    101.00 163.00   0.50    0.64    --  111.50  30.00  30.00  124
 49  ω    101.00 178.00   0.50    0.64    --  111.50  30.00 120.00  154
 50  ω    108.00 175.00   0.50    0.64    --  111.50  30.00 150.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0568619000
_diffrn_orient_matrix_UB_12      0.0216756000
_diffrn_orient_matrix_UB_13      -0.0360533000
_diffrn_orient_matrix_UB_21      -0.0051893000
_diffrn_orient_matrix_UB_22      -0.1467828000
_diffrn_orient_matrix_UB_23      -0.0191360000
_diffrn_orient_matrix_UB_31      -0.0438587000
_diffrn_orient_matrix_UB_32      0.0455422000
_diffrn_orient_matrix_UB_33      -0.0445073000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5645
_reflns_number_total             5886
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+9.6866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0607
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.54938(2) 0.76023(2) 0.46009(2) 0.01637(5) Uani 1 1 d . . . . .
Br1 Br 0.25509(2) 0.40100(4) 0.40745(2) 0.02962(8) Uani 1 1 d . . . . .
S1 S 0.62995(3) 0.90128(7) 0.50521(3) 0.02286(14) Uani 1 1 d . . . . .
S2 S 0.45920(3) 0.75140(6) 0.52417(3) 0.02211(14) Uani 1 1 d . . . . .
P1 P 0.61455(3) 0.76666(6) 0.33861(2) 0.01367(12) Uani 1 1 d . . . . .
O1 O 0.56662(9) 0.49356(19) 0.36070(7) 0.0178(4) Uani 1 1 d . . . . .
N1 N 0.54973(12) 1.0193(3) 0.58066(10) 0.0256(5) Uani 1 1 d . . . . .
N2 N 0.42324(11) 0.4792(2) 0.51426(9) 0.0221(5) Uani 1 1 d . . . . .
C1 C 0.54428(12) 0.7249(3) 0.37328(10) 0.0146(5) Uani 1 1 d . . . . .
H1 H 0.509290 0.780209 0.358716 0.017 Uiso 1 1 calc R U . . .
C2 C 0.52690(12) 0.5801(3) 0.36921(9) 0.0147(5) Uani 1 1 d . . . . .
C3 C 0.45978(12) 0.5424(3) 0.37699(10) 0.0158(5) Uani 1 1 d . . . . .
C4 C 0.44366(13) 0.4060(3) 0.37141(11) 0.0198(5) Uani 1 1 d . . . . .
H4 H 0.474838 0.342503 0.361816 0.024 Uiso 1 1 calc R U . . .
C5 C 0.38287(13) 0.3630(3) 0.37970(11) 0.0219(5) Uani 1 1 d . . . . .
H5 H 0.371854 0.270852 0.375581 0.026 Uiso 1 1 calc R U . . .
C6 C 0.33847(12) 0.4580(3) 0.39420(10) 0.0202(5) Uani 1 1 d . . . . .
C7 C 0.35280(13) 0.5927(3) 0.40001(11) 0.0206(5) Uani 1 1 d . . . . .
H7 H 0.321431 0.655638 0.409791 0.025 Uiso 1 1 calc R U . . .
C8 C 0.41371(12) 0.6348(3) 0.39134(10) 0.0180(5) Uani 1 1 d . . . . .
H8 H 0.424165 0.727335 0.395191 0.022 Uiso 1 1 calc R U . . .
C9 C 0.62317(12) 0.6650(3) 0.28053(10) 0.0162(5) Uani 1 1 d . . . . .
C10 C 0.57114(13) 0.6429(3) 0.24859(11) 0.0204(5) Uani 1 1 d . . . . .
H10 H 0.531877 0.680979 0.257676 0.024 Uiso 1 1 calc R U . . .
C11 C 0.57672(14) 0.5655(3) 0.20374(11) 0.0235(6) Uani 1 1 d . . . . .
H11 H 0.541304 0.550174 0.182098 0.028 Uiso 1 1 calc R U . . .
C12 C 0.63449(15) 0.5101(3) 0.19037(11) 0.0253(6) Uani 1 1 d . . . . .
H12 H 0.638420 0.456923 0.159582 0.030 Uiso 1 1 calc R U . . .
C13 C 0.68600(15) 0.5325(3) 0.22189(12) 0.0283(6) Uani 1 1 d . . . . .
H13 H 0.725242 0.494624 0.212575 0.034 Uiso 1 1 calc R U . . .
C14 C 0.68089(13) 0.6098(3) 0.26710(11) 0.0225(5) Uani 1 1 d . . . . .
H14 H 0.716418 0.624902 0.288643 0.027 Uiso 1 1 calc R U . . .
C15 C 0.60872(12) 0.9394(3) 0.31794(10) 0.0165(5) Uani 1 1 d . . . . .
C16 C 0.62444(15) 0.9768(3) 0.26685(11) 0.0259(6) Uani 1 1 d . . . . .
H16 H 0.636832 0.910402 0.242146 0.031 Uiso 1 1 calc R U . . .
C17 C 0.62190(16) 1.1115(3) 0.25231(12) 0.0295(6) Uani 1 1 d . . . . .
H17 H 0.633186 1.137212 0.217709 0.035 Uiso 1 1 calc R U . . .
C18 C 0.60298(15) 1.2090(3) 0.28798(12) 0.0262(6) Uani 1 1 d . . . . .
H18 H 0.600926 1.300842 0.277697 0.031 Uiso 1 1 calc R U . . .
C19 C 0.58710(13) 1.1719(3) 0.33862(12) 0.0229(5) Uani 1 1 d . . . . .
H19 H 0.574117 1.238593 0.363018 0.027 Uiso 1 1 calc R U . . .
C20 C 0.59011(13) 1.0374(3) 0.35388(11) 0.0199(5) Uani 1 1 d . . . . .
H20 H 0.579505 1.012429 0.388702 0.024 Uiso 1 1 calc R U . . .
C21 C 0.68420(13) 0.7493(3) 0.37700(11) 0.0173(5) Uani 1 1 d . . . . .
C22 C 0.68780(13) 0.6481(3) 0.41472(10) 0.0209(5) Uani 1 1 d . . . . .
H22 H 0.653057 0.590612 0.420801 0.025 Uiso 1 1 calc R U . . .
C23 C 0.74253(14) 0.6318(4) 0.44342(12) 0.0280(6) Uani 1 1 d . . . . .
H23 H 0.744942 0.563923 0.469609 0.034 Uiso 1 1 calc R U . . .
C24 C 0.79331(15) 0.7138(4) 0.43393(14) 0.0333(7) Uani 1 1 d . . . . .
H24 H 0.830635 0.702159 0.453586 0.040 Uiso 1 1 calc R U . . .
C25 C 0.79011(15) 0.8137(3) 0.39565(16) 0.0362(8) Uani 1 1 d . . . . .
H25 H 0.825554 0.868610 0.388822 0.043 Uiso 1 1 calc R U . . .
C26 C 0.73557(14) 0.8332(3) 0.36755(13) 0.0275(6) Uani 1 1 d . . . . .
H26 H 0.733001 0.902892 0.342109 0.033 Uiso 1 1 calc R U . . .
C27 C 0.58195(13) 0.9698(3) 0.54963(11) 0.0198(5) Uani 1 1 d . . . . .
C28 C 0.43917(12) 0.5905(3) 0.51771(10) 0.0179(5) 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
Hg1 S1 2.5014(7) . ?
Hg1 S2 2.5303(7) . ?
Hg1 N2 2.533(2) 5_666 ?
Hg1 C1 2.245(3) . ?
Br1 C6 1.901(3) . ?
S1 C27 1.674(3) . ?
S2 C28 1.662(3) . ?
P1 C1 1.793(3) . ?
P1 C9 1.802(3) . ?
P1 C15 1.798(3) . ?
P1 C21 1.792(3) . ?
O1 C2 1.228(3) . ?
N1 C27 1.159(4) . ?
N2 C28 1.159(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.488(4) . ?
C2 C3 1.497(4) . ?
C3 C4 1.404(4) . ?
C3 C8 1.396(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(4) . ?
C6 C7 1.380(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(4) . ?
C9 C14 1.394(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(4) . ?
C15 C20 1.395(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C21 C26 1.400(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(5) . ?
C26 H26 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
S1 Hg1 S2 104.33(2) . . ?
S1 Hg1 N2 104.28(6) . 5_666 ?
S2 Hg1 N2 88.68(5) . 5_666 ?
C1 Hg1 S1 125.10(7) . . ?
C1 Hg1 S2 126.51(7) . . ?
C1 Hg1 N2 96.86(9) . 5_666 ?
C27 S1 Hg1 96.66(10) . . ?
C28 S2 Hg1 99.55(9) . . ?
C1 P1 C9 111.23(12) . . ?
C1 P1 C15 107.88(12) . . ?
C15 P1 C9 107.43(12) . . ?
C21 P1 C1 113.92(13) . . ?
C21 P1 C9 108.10(12) . . ?
C21 P1 C15 108.04(12) . . ?
C28 N2 Hg1 143.7(2) . 5_666 ?
Hg1 C1 H1 108.5 . . ?
P1 C1 Hg1 114.20(13) . . ?
P1 C1 H1 108.5 . . ?
C2 C1 Hg1 103.41(17) . . ?
C2 C1 P1 113.48(18) . . ?
C2 C1 H1 108.5 . . ?
O1 C2 C1 121.0(2) . . ?
O1 C2 C3 120.8(2) . . ?
C1 C2 C3 118.2(2) . . ?
C4 C3 C2 117.6(2) . . ?
C8 C3 C2 123.2(2) . . ?
C8 C3 C4 119.1(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.3(3) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 Br1 119.2(2) . . ?
C7 C6 Br1 118.5(2) . . ?
C7 C6 C5 122.3(3) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 118.9(3) . . ?
C8 C7 H7 120.5 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.5(3) . . ?
C7 C8 H8 119.7 . . ?
C10 C9 P1 119.1(2) . . ?
C14 C9 P1 120.9(2) . . ?
C14 C9 C10 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C16 C15 P1 120.7(2) . . ?
C20 C15 P1 119.5(2) . . ?
C20 C15 C16 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P1 119.5(2) . . ?
C22 C21 C26 120.3(3) . . ?
C26 C21 P1 120.1(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.3(3) . . ?
C25 C26 H26 120.3 . . ?
N1 C27 S1 178.5(3) . . ?
N2 C28 S2 177.5(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C22 H22 O1 0.95 2.59 3.313(3) 133.3 . yes

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 C1 C2 O1 -99.0(2) . . . . ?
Hg1 C1 C2 C3 79.6(2) . . . . ?
Br1 C6 C7 C8 178.9(2) . . . . ?
S1 Hg1 S2 C28 -138.92(10) . . . . ?
S1 Hg1 C1 P1 16.41(17) . . . . ?
S1 Hg1 C1 C2 140.20(13) . . . . ?
S2 Hg1 S1 C27 -17.05(10) . . . . ?
S2 Hg1 C1 P1 170.12(8) . . . . ?
S2 Hg1 C1 C2 -66.09(17) . . . . ?
P1 C1 C2 O1 25.2(3) . . . . ?
P1 C1 C2 C3 -156.12(18) . . . . ?
P1 C9 C10 C11 179.8(2) . . . . ?
P1 C9 C14 C13 -179.7(2) . . . . ?
P1 C15 C16 C17 -177.5(2) . . . . ?
P1 C15 C20 C19 178.3(2) . . . . ?
P1 C21 C22 C23 178.0(2) . . . . ?
P1 C21 C26 C25 -176.6(3) . . . . ?
O1 C2 C3 C4 -3.3(4) . . . . ?
O1 C2 C3 C8 174.1(2) . . . . ?
N2 Hg1 S1 C27 -109.37(11) 5_666 . . . ?
N2 Hg1 S2 C28 -34.51(11) 5_666 . . . ?
N2 Hg1 C1 P1 -96.43(13) 5_666 . . . ?
N2 Hg1 C1 C2 27.36(17) 5_666 . . . ?
C1 Hg1 S1 C27 141.39(12) . . . . ?
C1 Hg1 S2 C28 63.05(13) . . . . ?
C1 P1 C9 C10 43.3(3) . . . . ?
C1 P1 C9 C14 -137.2(2) . . . . ?
C1 P1 C15 C16 -133.9(2) . . . . ?
C1 P1 C15 C20 48.1(2) . . . . ?
C1 P1 C21 C22 33.8(3) . . . . ?
C1 P1 C21 C26 -148.9(2) . . . . ?
C1 C2 C3 C4 178.0(2) . . . . ?
C1 C2 C3 C8 -4.5(4) . . . . ?
C2 C3 C4 C5 177.9(2) . . . . ?
C2 C3 C8 C7 -177.4(2) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C3 C8 C7 0.0(4) . . . . ?
C4 C5 C6 Br1 -178.5(2) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C6 C7 C8 C3 0.0(4) . . . . ?
C8 C3 C4 C5 0.3(4) . . . . ?
C9 P1 C1 Hg1 151.24(12) . . . . ?
C9 P1 C1 C2 33.0(2) . . . . ?
C9 P1 C15 C16 -13.9(3) . . . . ?
C9 P1 C15 C20 168.1(2) . . . . ?
C9 P1 C21 C22 -90.4(2) . . . . ?
C9 P1 C21 C26 86.9(2) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C9 C14 C13 -0.2(4) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C9 0.0(5) . . . . ?
C14 C9 C10 C11 0.4(4) . . . . ?
C15 P1 C1 Hg1 -91.18(14) . . . . ?
C15 P1 C1 C2 150.63(18) . . . . ?
C15 P1 C9 C10 -74.6(2) . . . . ?
C15 P1 C9 C14 104.9(2) . . . . ?
C15 P1 C21 C22 153.6(2) . . . . ?
C15 P1 C21 C26 -29.1(3) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C15 -0.5(4) . . . . ?
C20 C15 C16 C17 0.5(4) . . . . ?
C21 P1 C1 Hg1 28.76(17) . . . . ?
C21 P1 C1 C2 -89.4(2) . . . . ?
C21 P1 C9 C10 169.1(2) . . . . ?
C21 P1 C9 C14 -11.5(3) . . . . ?
C21 P1 C15 C16 102.5(2) . . . . ?
C21 P1 C15 C20 -75.5(2) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C22 C21 C26 C25 0.7(4) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C24 C25 C26 C21 -1.7(5) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.465
_oxdiff_exptl_absorpt_empirical_full_min 0.724
####################################################################### 
# 
# 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_rwg2023_24comp2_807sm9gau
_database_code_depnum_ccdc_archive 'CCDC 2293085'
loop_
_audit_author_name
_audit_author_address
'Gable Robert W.'
;School of Chemistry, University of Melbourne, Victoria, Australia
Australia
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;
_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H40 Br2 Cl2 Hg2 N2 O2 P2 S2'
_chemical_formula_sum            'C54 H40 Br2 Cl2 Hg2 N2 O2 P2 S2'
_chemical_formula_weight         1506.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27  H20 Br Cl Hg N O P S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.47316(11)
_cell_length_b                   19.68409(13)
_cell_length_c                   11.48720(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.2525(9)
_cell_angle_gamma                90
_cell_volume                     2646.00(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24050
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      79.4910
_cell_measurement_theta_min      4.4620
_shelx_estimated_absorpt_T_max   0.460
_shelx_estimated_absorpt_T_min   0.183
_exptl_absorpt_coefficient_mu    14.604
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 1 0.0313
-1 -1 -1 0.0313
1 1 -1 0.0579
-1 -1 1 0.0579
0 12 0 0.0706
0 -12 0 0.0706
1 -1 -1 0.0455
-1 1 1 0.0455

_exptl_crystal_recrystallization_method 
'grown by slow evaporation from methanol '
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.063
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 1.0000 1.0000 -0.2009 -0.1221 -0.0401
-1.0000 -1.0000 -1.0000 0.2009 0.1221 0.0401
1.0000 1.0000 -1.0000 -0.0736 0.0465 0.1527
-1.0000 -1.0000 1.0000 0.0736 -0.0465 -0.1527
0.0002 11.9999 0.0000 -0.7203 0.6004 -0.0488
-0.0002 -11.9999 -0.0000 0.7203 -0.6004 0.0488
1.0000 -1.0000 -1.0000 0.0465 -0.0536 0.1608
-1.0000 1.0000 1.0000 -0.0465 0.0536 -0.1608

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37600
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.866
_diffrn_reflns_theta_min         3.777
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  83.00   0.50    0.05    --   48.36-125.00  90.00   66
  2  ω     35.00  84.00   0.50    0.05    --   48.36-125.00  60.00   98
  3  ω     58.00 107.00   0.50    0.08    --  111.50-102.00 -21.54   98
  4  ω     54.00 105.00   0.50    0.08    --  111.50 -94.00-120.00  102
  5  ω     43.00 106.00   0.50    0.08    --  111.50-101.00 -51.32  126
  6  ω     47.00  72.00   0.50    0.08    --  111.50 -94.00   0.00   50
  7  ω     80.00 105.00   0.50    0.08    --  111.50 -94.00  30.00   50
  8  ω     47.00 101.00   0.50    0.08    --  111.50 -94.00  60.00  108
  9  ω     41.00  69.00   0.50    0.08    --  111.50 -94.00  90.00   56
 10  ω     50.00 104.00   0.50    0.08    --  111.50 -94.00 150.00  108
 11  ω     74.00 105.00   0.50    0.08    --  111.50 -94.00  90.00   62
 12  ω     51.00  77.00   0.50    0.08    --  111.50 -94.00  30.00   52
 13  ω     80.00 105.00   0.50    0.08    --  111.50 -94.00 -30.00   50
 14  ω     73.00 103.00   0.50    0.08    --  111.50 -94.00   0.00   60
 15  ω     58.00  95.00   0.50    0.08    --  111.50 -94.00 -90.00   74
 16  ω     62.00 102.00   0.50    0.08    --  111.50 -94.00-150.00   80
 17  ω     78.00 105.00   0.50    0.08    --  111.50 -94.00-180.00   54
 18  ω     51.00  76.00   0.50    0.08    --  111.50 -94.00-180.00   50
 19  ω     42.00  68.00   0.50    0.08    --  111.50 -88.00 100.20   52
 20  ω     83.00 111.00   0.50    0.08    --  111.50 -88.00 100.20   56
 21  ω     41.00  68.00   0.50    0.08    --  111.50 -61.00 -30.00   54
 22  ω     41.00  70.00   0.50    0.08    --  111.50 -61.00 -60.00   58
 23  ω     46.00  72.00   0.50    0.08    --  111.50 -77.00 120.00   52
 24  ω     40.00  70.00   0.50    0.08    --  111.50 -61.00 150.00   60
 25  ω     40.00  71.00   0.50    0.08    --  111.50 -61.00  90.00   62
 26  ω     44.00  69.00   0.50    0.08    --  111.50 -61.00   0.00   50
 27  ω     40.00  69.00   0.50    0.08    --  111.50 -61.00-150.00   58
 28  ω     46.00  71.00   0.50    0.08    --  111.50 -61.00-180.00   50
 29  ω     99.00 161.00   0.50    0.08    --  111.50 125.00  60.00  124
 30  ω    137.00 166.00   0.50    0.08    --  111.50 125.00-180.00   58
 31  ω    104.00 130.00   0.50    0.08    --  111.50  77.00-180.00   52
 32  ω    147.00 172.00   0.50    0.08    --  111.50  45.00-150.00   50
 33  ω    153.00 178.00   0.50    0.08    --  111.50  77.00-180.00   50
 34  ω    102.00 140.00   0.50    0.08    --  111.50  45.00-150.00   76
 35  ω    103.00 175.00   0.50    0.08    --  111.50  45.00 -90.00  144
 36  ω    119.00 171.00   0.50    0.08    --  111.50  45.00-120.00  104
 37  ω    102.00 169.00   0.50    0.08    --  111.50  30.00  30.00  134
 38  ω    101.00 170.00   0.50    0.08    --  111.50  15.00  90.00  138
 39  ω    108.00 134.00   0.50    0.08    --  111.50  61.00 150.00   52
 40  ω    144.00 170.00   0.50    0.08    --  111.50  61.00 150.00   52
 41  ω    115.00 177.00   0.50    0.08    --  111.50  61.00 120.00  124
 42  ω    131.00 176.00   0.50    0.08    --  111.50  15.00 -30.00   90
 43  ω    137.00 177.00   0.50    0.08    --  111.50  15.00-180.00   80
 44  ω    109.00 135.00   0.50    0.08    --  111.50  15.00-180.00   52
 45  ω    -70.00  21.00   0.50    0.05    --  -48.36  77.00-150.00  182
 46  ω    -22.00  25.00   0.50    0.05    --  -48.36  19.00 -90.00   94
 47  ω    -44.00  24.00   0.50    0.05    --  -48.36  38.00-180.00  136
 48  ω    -12.00  23.00   0.50    0.05    --  -48.36  38.00 -60.00   70
 49  ω   -120.00 -34.00   0.50    0.05    --  -48.36 -57.00  30.00  172
 50  ω    -85.00 -53.00   0.50    0.05    --  -48.36 -38.00  60.00   64
 51  ω   -142.00 -90.00   0.50    0.08    --  -90.00 -15.00 120.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0772022000
_diffrn_orient_matrix_UB_12      -0.0600254000
_diffrn_orient_matrix_UB_13      -0.0636538000
_diffrn_orient_matrix_UB_21      -0.0878406000
_diffrn_orient_matrix_UB_22      0.0500311000
_diffrn_orient_matrix_UB_23      -0.0842971000
_diffrn_orient_matrix_UB_31      0.0603680000
_diffrn_orient_matrix_UB_32      -0.0040658000
_diffrn_orient_matrix_UB_33      -0.0963712000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5600
_reflns_number_total             5702
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.00029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.117
_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)+(0.0243P)²+6.5330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.47293(2) 0.54822(2) 0.35214(2) 0.01806(6) Uani 1 1 d . . . . .
Br1 Br 0.30303(4) 0.22255(2) -0.04847(4) 0.02979(10) Uani 1 1 d . . . . .
Cl1 Cl 0.50605(6) 0.58728(4) 0.57044(7) 0.01848(14) Uani 1 1 d . . . . .
S1 S 0.66681(7) 0.55059(5) 0.34047(8) 0.02544(18) Uani 1 1 d . . . . .
P1 P 0.22123(6) 0.62241(4) 0.20341(7) 0.01397(15) Uani 1 1 d . . . . .
O1 O 0.3464(2) 0.56606(12) 0.0353(2) 0.0206(5) Uani 1 1 d . . . . .
N1 N 0.7929(3) 0.55458(15) 0.5972(3) 0.0237(6) Uani 1 1 d . . . . .
C1 C 0.2990(3) 0.54478(15) 0.2147(3) 0.0137(6) Uani 1 1 d . . . . .
H1 H 0.255909 0.507426 0.237969 0.016 Uiso 1 1 calc R U . . .
C2 C 0.3228(3) 0.52394(16) 0.1013(3) 0.0148(6) Uani 1 1 d . . . . .
C3 C 0.3180(3) 0.44961(15) 0.0703(3) 0.0154(6) Uani 1 1 d . . . . .
C4 C 0.3527(3) 0.43060(18) -0.0284(3) 0.0237(7) Uani 1 1 d . . . . .
H4 H 0.380345 0.464032 -0.070580 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3469(3) 0.36334(18) -0.0651(3) 0.0267(7) Uani 1 1 d . . . . .
H5 H 0.370269 0.350373 -0.132392 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3066(3) 0.31518(16) -0.0025(3) 0.0203(6) Uani 1 1 d . . . . .
C7 C 0.2726(3) 0.33234(17) 0.0967(3) 0.0208(6) Uani 1 1 d . . . . .
H7 H 0.245533 0.298602 0.138802 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2791(3) 0.40051(16) 0.1331(3) 0.0179(6) Uani 1 1 d . . . . .
H8 H 0.256686 0.413306 0.201106 0.022 Uiso 1 1 calc R U . . .
C9 C 0.1233(3) 0.63388(16) 0.0468(3) 0.0167(6) Uani 1 1 d . . . . .
C10 C 0.0785(3) 0.57784(17) -0.0282(3) 0.0212(7) Uani 1 1 d . . . . .
H10 H 0.098636 0.533179 0.003071 0.025 Uiso 1 1 calc R U . . .
C11 C 0.0039(3) 0.58757(19) -0.1497(3) 0.0250(7) Uani 1 1 d . . . . .
H11 H -0.026126 0.549505 -0.201556 0.030 Uiso 1 1 calc R U . . .
C12 C -0.0261(3) 0.65269(19) -0.1944(3) 0.0246(7) Uani 1 1 d . . . . .
H12 H -0.076400 0.659206 -0.277215 0.029 Uiso 1 1 calc R U . . .
C13 C 0.0167(3) 0.70849(18) -0.1190(3) 0.0245(7) Uani 1 1 d . . . . .
H13 H -0.004915 0.753036 -0.150094 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0910(3) 0.69949(17) 0.0020(3) 0.0204(6) Uani 1 1 d . . . . .
H14 H 0.119712 0.737724 0.053944 0.024 Uiso 1 1 calc R U . . .
C15 C 0.1396(3) 0.61456(16) 0.3049(3) 0.0181(6) Uani 1 1 d . . . . .
C16 C 0.0220(3) 0.60528(18) 0.2562(4) 0.0246(7) Uani 1 1 d . . . . .
H16 H -0.016681 0.605527 0.168960 0.030 Uiso 1 1 calc R U . . .
C17 C -0.0387(3) 0.5956(2) 0.3361(4) 0.0328(9) Uani 1 1 d . . . . .
H17 H -0.119123 0.589048 0.303280 0.039 Uiso 1 1 calc R U . . .
C18 C 0.0177(4) 0.5956(2) 0.4637(4) 0.0313(8) Uani 1 1 d . . . . .
H18 H -0.024238 0.588879 0.517840 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1347(3) 0.60541(19) 0.5124(4) 0.0273(7) Uani 1 1 d . . . . .
H19 H 0.172847 0.605743 0.599708 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1966(3) 0.61475(18) 0.4335(3) 0.0223(7) Uani 1 1 d . . . . .
H20 H 0.277047 0.621216 0.466562 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3069(3) 0.69782(16) 0.2432(3) 0.0165(6) Uani 1 1 d . . . . .
C22 C 0.3938(3) 0.70788(16) 0.1940(3) 0.0188(6) Uani 1 1 d . . . . .
H22 H 0.412812 0.673008 0.147359 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4519(3) 0.76905(18) 0.2141(3) 0.0245(7) Uani 1 1 d . . . . .
H23 H 0.510683 0.776341 0.180528 0.029 Uiso 1 1 calc R U . . .
C24 C 0.4247(3) 0.81979(17) 0.2828(3) 0.0231(7) Uani 1 1 d . . . . .
H24 H 0.464544 0.861815 0.295314 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3402(3) 0.80978(17) 0.3331(3) 0.0234(7) Uani 1 1 d . . . . .
H25 H 0.322989 0.844561 0.381222 0.028 Uiso 1 1 calc R U . . .
C26 C 0.2805(3) 0.74887(17) 0.3135(3) 0.0205(6) Uani 1 1 d . . . . .
H26 H 0.222059 0.741916 0.347660 0.025 Uiso 1 1 calc R U . . .
C27 C 0.7392(3) 0.55288(16) 0.4927(3) 0.0191(6) 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
Hg1 Cl1 2.7949(7) 3_666 ?
Hg1 Cl1 2.5164(7) . ?
Hg1 S1 2.4683(9) . ?
Hg1 C1 2.198(3) . ?
Br1 C6 1.894(3) . ?
S1 C27 1.668(4) . ?
P1 C1 1.790(3) . ?
P1 C9 1.805(3) . ?
P1 C15 1.801(3) . ?
P1 C21 1.793(3) . ?
O1 C2 1.225(4) . ?
N1 C27 1.155(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.492(4) . ?
C2 C3 1.502(4) . ?
C3 C4 1.398(5) . ?
C3 C8 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(5) . ?
C6 C7 1.389(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(5) . ?
C9 C14 1.397(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 C20 1.400(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(4) . ?
C21 C26 1.398(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(5) . ?
C26 H26 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
Cl1 Hg1 Cl1 90.54(2) . 3_666 ?
S1 Hg1 Cl1 92.84(3) . 3_666 ?
S1 Hg1 Cl1 102.85(3) . . ?
C1 Hg1 Cl1 120.38(8) . . ?
C1 Hg1 Cl1 99.19(8) . 3_666 ?
C1 Hg1 S1 134.71(8) . . ?
Hg1 Cl1 Hg1 89.46(2) . 3_666 ?
C27 S1 Hg1 97.38(12) . . ?
C1 P1 C9 110.00(15) . . ?
C1 P1 C15 107.06(15) . . ?
C1 P1 C21 115.34(14) . . ?
C15 P1 C9 108.47(15) . . ?
C21 P1 C9 106.76(15) . . ?
C21 P1 C15 109.06(14) . . ?
Hg1 C1 H1 108.6 . . ?
P1 C1 Hg1 113.65(15) . . ?
P1 C1 H1 108.6 . . ?
C2 C1 Hg1 100.97(19) . . ?
C2 C1 P1 116.0(2) . . ?
C2 C1 H1 108.6 . . ?
O1 C2 C1 121.1(3) . . ?
O1 C2 C3 120.8(3) . . ?
C1 C2 C3 118.1(3) . . ?
C4 C3 C2 117.0(3) . . ?
C8 C3 C2 123.2(3) . . ?
C8 C3 C4 119.8(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 Br1 119.5(3) . . ?
C5 C6 C7 121.9(3) . . ?
C7 C6 Br1 118.6(3) . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.5(3) . . ?
C8 C7 H7 120.8 . . ?
C3 C8 C7 120.4(3) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 P1 120.4(2) . . ?
C10 C9 C14 120.1(3) . . ?
C14 C9 P1 119.5(2) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C16 C15 P1 120.4(3) . . ?
C16 C15 C20 120.4(3) . . ?
C20 C15 P1 119.2(3) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.5(3) . . ?
C19 C20 H20 120.3 . . ?
C22 C21 P1 119.4(2) . . ?
C26 C21 P1 120.3(2) . . ?
C26 C21 C22 120.1(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
N1 C27 S1 177.6(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1 1.00 2.50 3.394(4) 148.9 3_666 yes
C22 H22 O1 0.95 2.46 3.274(4) 144.1 . yes

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 C1 C2 O1 -85.7(3) . . . . ?
Hg1 C1 C2 C3 93.9(3) . . . . ?
Br1 C6 C7 C8 177.8(3) . . . . ?
P1 C1 C2 O1 37.6(4) . . . . ?
P1 C1 C2 C3 -142.8(2) . . . . ?
P1 C9 C10 C11 -179.2(3) . . . . ?
P1 C9 C14 C13 179.3(3) . . . . ?
P1 C15 C16 C17 176.5(3) . . . . ?
P1 C15 C20 C19 -176.9(3) . . . . ?
P1 C21 C22 C23 173.3(3) . . . . ?
P1 C21 C26 C25 -173.6(3) . . . . ?
O1 C2 C3 C4 6.3(5) . . . . ?
O1 C2 C3 C8 -172.3(3) . . . . ?
C1 P1 C9 C10 28.4(3) . . . . ?
C1 P1 C9 C14 -152.8(3) . . . . ?
C1 P1 C15 C16 -106.8(3) . . . . ?
C1 P1 C15 C20 70.2(3) . . . . ?
C1 P1 C21 C22 47.1(3) . . . . ?
C1 P1 C21 C26 -138.6(3) . . . . ?
C1 C2 C3 C4 -173.2(3) . . . . ?
C1 C2 C3 C8 8.2(4) . . . . ?
C2 C3 C4 C5 -177.8(3) . . . . ?
C2 C3 C8 C7 177.5(3) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C3 C8 C7 -1.0(5) . . . . ?
C4 C5 C6 Br1 -178.0(3) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C6 C7 C8 C3 0.4(5) . . . . ?
C8 C3 C4 C5 0.9(5) . . . . ?
C9 P1 C1 Hg1 148.48(15) . . . . ?
C9 P1 C1 C2 32.1(3) . . . . ?
C9 P1 C15 C16 11.8(3) . . . . ?
C9 P1 C15 C20 -171.1(3) . . . . ?
C9 P1 C21 C22 -75.4(3) . . . . ?
C9 P1 C21 C26 98.8(3) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C10 C9 C14 C13 -1.9(5) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C9 0.7(5) . . . . ?
C14 C9 C10 C11 2.0(5) . . . . ?
C15 P1 C1 Hg1 -93.86(17) . . . . ?
C15 P1 C1 C2 149.7(2) . . . . ?
C15 P1 C9 C10 -88.4(3) . . . . ?
C15 P1 C9 C14 90.4(3) . . . . ?
C15 P1 C21 C22 167.6(3) . . . . ?
C15 P1 C21 C26 -18.2(3) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C16 C15 C20 C19 0.2(5) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C18 C19 C20 C15 0.4(5) . . . . ?
C20 C15 C16 C17 -0.5(5) . . . . ?
C21 P1 C1 Hg1 27.7(2) . . . . ?
C21 P1 C1 C2 -88.7(3) . . . . ?
C21 P1 C9 C10 154.2(3) . . . . ?
C21 P1 C9 C14 -27.0(3) . . . . ?
C21 P1 C15 C16 127.7(3) . . . . ?
C21 P1 C15 C20 -55.2(3) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C21 C26 C25 0.7(5) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C26 C21 C22 C23 -1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.806
####################################################################### 
# 
# 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_rwg2023_7dgau
_database_code_depnum_ccdc_archive 'CCDC 2293084'
loop_
_audit_author_name
_audit_author_address
'Gable Robert W.'
;School of Chemistry, University of Melbourne, Victoria, Australia
Australia
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40 Br2 Cl2 Hg2 N6 O2 P2'
_chemical_formula_sum            'C52 H40 Br2 Cl2 Hg2 N6 O2 P2'
_chemical_formula_weight         1474.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H40 Br2 Cl2 Hg2 N6 O2 P2'
_chemical_oxdiff_usercomment     'Colourless 301-1R'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   12.29610(10)
_cell_length_b                   19.8695(2)
_cell_length_c                   11.01480(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.2390(10)
_cell_angle_gamma                90
_cell_volume                     2540.81(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21004
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      80.0370
_cell_measurement_theta_min      3.7970
_shelx_estimated_absorpt_T_max   0.369
_shelx_estimated_absorpt_T_min   0.093
_exptl_absorpt_coefficient_mu    14.467
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0430
1 -1 0 0.0430
1 1 0 0.0500
-1 -1 0 0.0500
1 0 -1 0.1023
-2 1 2 0.1217
-1 2 0 0.0549
0 -1 0 0.0658
0 1 0 0.0658
-3 5 2 0.0927
-4 1 5 0.1302

_exptl_crystal_recrystallization_method 
'grown by slow evaporation from methanol'
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.086
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 1.0000 0.0000 -0.0126 0.1040 0.1127
1.0000 -1.0000 -0.0000 0.0126 -0.1040 -0.1127
1.0000 1.0000 -0.0000 -0.0177 -0.1491 0.0325
-1.0000 -1.0000 0.0000 0.0177 0.1491 -0.0325
1.0000 -0.0000 -1.0000 0.1356 -0.0907 -0.0000
-2.0000 1.0000 2.0000 -0.2863 0.1589 0.0726
-1.0000 2.0000 0.0000 -0.0278 0.0814 0.1853
0.0000 -1.0000 -0.0000 0.0152 0.0225 -0.0726
-0.0000 1.0000 0.0000 -0.0152 -0.0225 0.0726
-3.0000 5.0000 2.0000 -0.3444 0.1953 0.4031
-4.0000 1.0000 5.0000 -0.6954 0.3046 0.0326

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29002
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.197
_diffrn_reflns_theta_min         3.808
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  21.00   0.50    0.05    --  -47.51  77.00 -90.00  180
  2  ω    -81.00 -24.00   0.50    0.05    --  -91.75 125.00 -90.00  114
  3  ω    -86.00 -17.00   0.50    0.05    --  -47.51 125.00 150.00  138
  4  ω    -30.00  20.00   0.50    0.05    --  -47.51  19.00  60.00  100
  5  ω   -120.00 -35.00   0.50    0.05    --  -47.51 -38.00 120.00  170
  6  ω   -118.00 -25.00   0.50    0.05    --  -47.51 -77.00  90.00  186
  7  ω     42.00  68.00   0.50    0.05    --  113.25 -61.00  90.00   52
  8  ω     42.00  71.00   0.50    0.05    --  113.25 -61.00 150.00   58
  9  ω     42.00  71.00   0.50    0.05    --  113.25 -61.00 -30.00   58
 10  ω     95.00 178.00   0.50    0.05    --  113.25 125.00-180.00  166
 11  ω     45.00  71.00   0.50    0.05    --  113.25 -61.00-150.00   52
 12  ω     48.00 111.00   0.50    0.05    --  113.25-125.00-120.00  126
 13  ω     44.00 111.00   0.50    0.05    --  113.25-125.00 -90.00  134
 14  ω     47.00  73.00   0.50    0.05    --  113.25 -94.00 -60.00   52
 15  ω     76.00 105.00   0.50    0.05    --  113.25 -94.00 -60.00   58
 16  ω     47.00 103.00   0.50    0.05    --  113.25 -94.00 -90.00  112
 17  ω     47.00 106.00   0.50    0.05    --  113.25 -94.00 -30.00  118
 18  ω     42.00 106.00   0.50    0.05    --  113.25 -94.00  30.00  128
 19  ω     42.00 102.00   0.50    0.05    --  113.25 -94.00 150.00  120
 20  ω     48.00 103.00   0.50    0.05    --  113.25 -94.00 120.00  110
 21  ω     43.00 105.00   0.50    0.05    --  113.25 -94.00  90.00  124
 22  ω    129.00 178.00   0.50    0.05    --  113.25  15.00 -90.00   98
 23  ω    148.00 174.00   0.50    0.05    --  113.25  30.00 -30.00   52
 24  ω     97.00 141.00   0.50    0.05    --  113.25  61.00  30.00   88
 25  ω    104.00 129.00   0.50    0.05    --  113.25  30.00   0.00   50
 26  ω    105.00 138.00   0.50    0.05    --  113.25  30.00 -30.00   66
 27  ω     99.00 178.00   0.50    0.05    --  113.25  61.00 -90.00  158
 28  ω    101.00 178.00   0.50    0.05    --  113.25  30.00-180.00  154
 29  ω    105.00 177.00   0.50    0.05    --  113.25  30.00-120.00  144
 30  ω    135.00 178.00   0.50    0.05    --  113.25  30.00   0.00   86
 31  ω    133.00 174.00   0.50    0.05    --  113.25  30.00 120.00   82
 32  ω    104.00 129.00   0.50    0.05    --  113.25  30.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0025109000
_diffrn_orient_matrix_UB_12      -0.0151502000
_diffrn_orient_matrix_UB_13      -0.1380659000
_diffrn_orient_matrix_UB_21      -0.1265210000
_diffrn_orient_matrix_UB_22      -0.0225497000
_diffrn_orient_matrix_UB_23      -0.0357815000
_diffrn_orient_matrix_UB_31      -0.0400916000
_diffrn_orient_matrix_UB_32      0.0725844000
_diffrn_orient_matrix_UB_33      -0.0400656000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5425
_reflns_number_total             5475
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00041(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.134
_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)+(0.0212P)²+10.4628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_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
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.46718(2) 0.54921(2) 0.34162(2) 0.01876(7) Uani 1 1 d . . . . .
Br1 Br 0.32296(4) 0.22398(2) -0.05615(4) 0.02639(11) Uani 1 1 d . . . . .
Cl1 Cl 0.49384(8) 0.58348(4) 0.57730(9) 0.01768(18) Uani 1 1 d . . . . .
P1 P 0.20991(8) 0.61773(4) 0.19854(9) 0.01249(17) Uani 1 1 d . . . . .
O1 O 0.3325(3) 0.56586(14) 0.0148(3) 0.0204(6) Uani 1 1 d . . . . .
N1 N 0.6473(3) 0.56442(19) 0.3614(3) 0.0225(7) Uani 1 1 d . . . . .
N2 N 0.7094(3) 0.56146(17) 0.4706(3) 0.0178(7) Uani 1 1 d . . . . .
N3 N 0.7727(3) 0.55890(19) 0.5738(3) 0.0221(7) Uani 1 1 d . . . . .
C1 C 0.2924(3) 0.54228(18) 0.2073(4) 0.0142(7) Uani 1 1 d . . . . .
H1 H 0.252093 0.504169 0.233886 0.017 Uiso 1 1 calc R U . . .
C2 C 0.3149(3) 0.52307(19) 0.0857(4) 0.0155(7) Uani 1 1 d . . . . .
C3 C 0.3155(3) 0.44965(18) 0.0549(4) 0.0148(7) Uani 1 1 d . . . . .
C4 C 0.3418(3) 0.4320(2) -0.0548(4) 0.0190(8) Uani 1 1 d . . . . .
H4 H 0.359668 0.466273 -0.105323 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3421(4) 0.3654(2) -0.0910(4) 0.0210(8) Uani 1 1 d . . . . .
H5 H 0.359267 0.353490 -0.166280 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3168(3) 0.31621(19) -0.0146(4) 0.0173(7) Uani 1 1 d . . . . .
C7 C 0.2905(4) 0.3324(2) 0.0945(4) 0.0189(8) Uani 1 1 d . . . . .
H7 H 0.272859 0.297922 0.144863 0.023 Uiso 1 1 calc R U . . .
C8 C 0.2900(3) 0.3992(2) 0.1298(4) 0.0173(7) Uani 1 1 d . . . . .
H8 H 0.272339 0.410792 0.204851 0.021 Uiso 1 1 calc R U . . .
C9 C 0.1106(3) 0.63058(19) 0.0384(4) 0.0152(7) Uani 1 1 d . . . . .
C10 C 0.0675(3) 0.5761(2) -0.0435(4) 0.0192(8) Uani 1 1 d . . . . .
H10 H 0.090331 0.531594 -0.014842 0.023 Uiso 1 1 calc R U . . .
C11 C -0.0086(4) 0.5869(2) -0.1667(4) 0.0226(8) Uani 1 1 d . . . . .
H11 H -0.036434 0.549937 -0.222995 0.027 Uiso 1 1 calc R U . . .
C12 C -0.0441(3) 0.6519(2) -0.2076(4) 0.0228(8) Uani 1 1 d . . . . .
H12 H -0.096077 0.659288 -0.292052 0.027 Uiso 1 1 calc R U . . .
C13 C -0.0039(4) 0.7059(2) -0.1256(4) 0.0231(8) Uani 1 1 d . . . . .
H13 H -0.029512 0.750175 -0.153444 0.028 Uiso 1 1 calc R U . . .
C14 C 0.0733(3) 0.6959(2) -0.0034(4) 0.0186(8) Uani 1 1 d . . . . .
H14 H 0.101024 0.733157 0.052204 0.022 Uiso 1 1 calc R U . . .
C15 C 0.1280(3) 0.60716(19) 0.3062(4) 0.0161(7) Uani 1 1 d . . . . .
C16 C 0.0081(3) 0.6006(2) 0.2587(4) 0.0198(8) Uani 1 1 d . . . . .
H16 H -0.031995 0.602539 0.168862 0.024 Uiso 1 1 calc R U . . .
C17 C -0.0517(4) 0.5911(2) 0.3447(5) 0.0265(9) Uani 1 1 d . . . . .
H17 H -0.133166 0.586631 0.313222 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0061(4) 0.5881(2) 0.4756(4) 0.0257(9) Uani 1 1 d . . . . .
H18 H -0.035534 0.581589 0.533589 0.031 Uiso 1 1 calc R U . . .
C19 C 0.1252(4) 0.5947(2) 0.5220(4) 0.0254(9) Uani 1 1 d . . . . .
H19 H 0.164888 0.592929 0.611941 0.030 Uiso 1 1 calc R U . . .
C20 C 0.1862(4) 0.6039(2) 0.4378(4) 0.0222(8) Uani 1 1 d . . . . .
H20 H 0.267691 0.608013 0.469839 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2933(3) 0.69357(19) 0.2435(4) 0.0159(7) Uani 1 1 d . . . . .
C22 C 0.3817(3) 0.70625(19) 0.1926(4) 0.0175(7) Uani 1 1 d . . . . .
H22 H 0.403864 0.672994 0.143332 0.021 Uiso 1 1 calc R U . . .
C23 C 0.4365(4) 0.7685(2) 0.2156(4) 0.0241(9) Uani 1 1 d . . . . .
H23 H 0.496510 0.778136 0.181634 0.029 Uiso 1 1 calc R U . . .
C24 C 0.4036(4) 0.8165(2) 0.2883(4) 0.0227(8) Uani 1 1 d . . . . .
H24 H 0.442373 0.858644 0.304693 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3163(4) 0.8042(2) 0.3366(4) 0.0231(8) Uani 1 1 d . . . . .
H25 H 0.294304 0.837718 0.385403 0.028 Uiso 1 1 calc R U . . .
C26 C 0.2597(4) 0.7422(2) 0.3138(4) 0.0202(8) Uani 1 1 d . . . . .
H26 H 0.198586 0.733504 0.346453 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Cl1 2.7742(9) 3_666 ?
Hg1 Cl1 2.5980(9) . ?
Hg1 N1 2.174(4) . ?
Hg1 C1 2.175(4) . ?
Br1 C6 1.896(4) . ?
P1 C1 1.795(4) . ?
P1 C9 1.802(4) . ?
P1 C15 1.804(4) . ?
P1 C21 1.798(4) . ?
O1 C2 1.221(5) . ?
N1 N2 1.195(5) . ?
N2 N3 1.147(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.504(5) . ?
C2 C3 1.498(5) . ?
C3 C4 1.394(5) . ?
C3 C8 1.398(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C6 C7 1.382(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(6) . ?
C9 C14 1.402(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(5) . ?
C15 C20 1.390(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(5) . ?
C21 C26 1.384(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(6) . ?
C26 H26 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
Cl1 Hg1 Cl1 88.62(3) . 3_666 ?
N1 Hg1 Cl1 94.27(10) . . ?
N1 Hg1 Cl1 92.16(10) . 3_666 ?
N1 Hg1 C1 145.35(14) . . ?
C1 Hg1 Cl1 100.72(10) . 3_666 ?
C1 Hg1 Cl1 117.85(10) . . ?
Hg1 Cl1 Hg1 91.38(3) . 3_666 ?
C1 P1 C9 111.09(18) . . ?
C1 P1 C15 107.18(18) . . ?
C1 P1 C21 115.11(18) . . ?
C9 P1 C15 108.35(18) . . ?
C21 P1 C9 106.96(18) . . ?
C21 P1 C15 107.93(18) . . ?
N2 N1 Hg1 112.8(3) . . ?
N3 N2 N1 177.4(4) . . ?
Hg1 C1 H1 108.8 . . ?
P1 C1 Hg1 113.46(18) . . ?
P1 C1 H1 108.8 . . ?
C2 C1 Hg1 101.0(2) . . ?
C2 C1 P1 115.5(3) . . ?
C2 C1 H1 108.8 . . ?
O1 C2 C1 121.1(3) . . ?
O1 C2 C3 121.2(4) . . ?
C3 C2 C1 117.7(3) . . ?
C4 C3 C2 117.4(3) . . ?
C4 C3 C8 119.5(3) . . ?
C8 C3 C2 123.1(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 Br1 119.9(3) . . ?
C7 C6 Br1 118.3(3) . . ?
C7 C6 C5 121.8(4) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0(4) . . ?
C7 C8 H8 120.0 . . ?
C10 C9 P1 120.9(3) . . ?
C10 C9 C14 119.4(4) . . ?
C14 C9 P1 119.7(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 P1 120.9(3) . . ?
C20 C15 P1 118.9(3) . . ?
C20 C15 C16 120.2(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P1 119.2(3) . . ?
C26 C21 P1 119.4(3) . . ?
C26 C21 C22 120.8(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 119.6(4) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N3 1.00 2.56 3.430(5) 144.8 3_666 yes
C20 H20 Cl1 0.95 2.68 3.606(4) 164.0 . yes
C22 H22 O1 0.95 2.55 3.347(5) 142.0 . yes

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 C1 C2 O1 -86.5(4) . . . . ?
Hg1 C1 C2 C3 93.3(3) . . . . ?
Br1 C6 C7 C8 177.4(3) . . . . ?
Cl1 Hg1 Cl1 Hg1 0.0 3_666 . . 3_666 ?
Cl1 Hg1 N1 N2 22.5(3) . . . . ?
Cl1 Hg1 N1 N2 -66.3(3) 3_666 . . . ?
Cl1 Hg1 C1 P1 54.8(2) . . . . ?
Cl1 Hg1 C1 P1 148.90(17) 3_666 . . . ?
Cl1 Hg1 C1 C2 179.00(18) . . . . ?
Cl1 Hg1 C1 C2 -86.9(2) 3_666 . . . ?
P1 C1 C2 O1 36.4(5) . . . . ?
P1 C1 C2 C3 -143.9(3) . . . . ?
P1 C9 C10 C11 -179.8(3) . . . . ?
P1 C9 C14 C13 -179.3(3) . . . . ?
P1 C15 C16 C17 178.7(3) . . . . ?
P1 C15 C20 C19 -179.0(3) . . . . ?
P1 C21 C22 C23 172.5(3) . . . . ?
P1 C21 C26 C25 -172.9(3) . . . . ?
O1 C2 C3 C4 2.7(6) . . . . ?
O1 C2 C3 C8 -176.6(4) . . . . ?
N1 Hg1 Cl1 Hg1 -92.06(10) . . . 3_666 ?
N1 Hg1 C1 P1 -101.1(3) . . . . ?
N1 Hg1 C1 C2 23.1(4) . . . . ?
C1 Hg1 Cl1 Hg1 101.40(11) . . . 3_666 ?
C1 Hg1 N1 N2 -178.7(3) . . . . ?
C1 P1 C9 C10 27.6(4) . . . . ?
C1 P1 C9 C14 -154.3(3) . . . . ?
C1 P1 C15 C16 -111.3(3) . . . . ?
C1 P1 C15 C20 67.1(4) . . . . ?
C1 P1 C21 C22 47.4(4) . . . . ?
C1 P1 C21 C26 -140.9(3) . . . . ?
C1 C2 C3 C4 -177.0(3) . . . . ?
C1 C2 C3 C8 3.6(5) . . . . ?
C2 C3 C4 C5 -178.9(4) . . . . ?
C2 C3 C8 C7 179.0(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C4 C3 C8 C7 -0.3(6) . . . . ?
C4 C5 C6 Br1 -177.2(3) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
C5 C6 C7 C8 -0.5(6) . . . . ?
C6 C7 C8 C3 0.3(6) . . . . ?
C8 C3 C4 C5 0.5(6) . . . . ?
C9 P1 C1 Hg1 146.35(18) . . . . ?
C9 P1 C1 C2 30.4(3) . . . . ?
C9 P1 C15 C16 8.7(4) . . . . ?
C9 P1 C15 C20 -172.9(3) . . . . ?
C9 P1 C21 C22 -76.5(3) . . . . ?
C9 P1 C21 C26 95.1(4) . . . . ?
C9 C10 C11 C12 -1.5(6) . . . . ?
C10 C9 C14 C13 -1.1(6) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C12 C13 C14 C9 -0.5(6) . . . . ?
C14 C9 C10 C11 2.1(6) . . . . ?
C15 P1 C1 Hg1 -95.5(2) . . . . ?
C15 P1 C1 C2 148.6(3) . . . . ?
C15 P1 C9 C10 -89.9(3) . . . . ?
C15 P1 C9 C14 88.2(3) . . . . ?
C15 P1 C21 C22 167.0(3) . . . . ?
C15 P1 C21 C26 -21.3(4) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C16 C15 C20 C19 -0.6(6) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
C17 C18 C19 C20 -0.3(7) . . . . ?
C18 C19 C20 C15 0.6(7) . . . . ?
C20 C15 C16 C17 0.3(6) . . . . ?
C21 P1 C1 Hg1 24.6(3) . . . . ?
C21 P1 C1 C2 -91.4(3) . . . . ?
C21 P1 C9 C10 154.0(3) . . . . ?
C21 P1 C9 C14 -27.9(4) . . . . ?
C21 P1 C15 C16 124.2(3) . . . . ?
C21 P1 C15 C20 -57.4(4) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C21 C26 C25 -1.3(6) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C24 C25 C26 C21 0.6(6) . . . . ?
C26 C21 C22 C23 0.9(6) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.865
####################################################################### 
# 
# 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_rwg2023_50a_0251
_database_code_depnum_ccdc_archive 'CCDC 2292951'
loop_
_audit_author_name
_audit_author_address
'Gable Robert W.'
;School of Chemistry, University of Melbourne, Victoria, Australia
Australia
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;
_audit_creation_date             2023-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40 Br2 Hg2 I4 O2 P2'
_chemical_formula_sum            'C52 H40 Br2 Hg2 I4 O2 P2'
_chemical_formula_weight         1827.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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                   10.036(2)
_cell_length_b                   11.977(2)
_cell_length_c                   12.779(3)
_cell_angle_alpha                72.25(3)
_cell_angle_beta                 68.02(3)
_cell_angle_gamma                71.81(3)
_cell_volume                     1322.0(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    9.745
_exptl_absorpt_correction_T_max  0.4344
_exptl_absorpt_correction_T_min  0.2853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from methanol '
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.739
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23681
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.739
_diffrn_reflns_theta_full        25.249
_diffrn_reflns_theta_max         32.138
_diffrn_reflns_theta_min         1.832
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.739
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71092
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6814
_reflns_number_total             6845
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.485
_refine_diff_density_min         -2.689
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       0.0100(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.079
_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)+(0.0346P)²+3.4416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          
;
 Crystals were disordered.  The crystal selected showed minor disorder. 
 Attempts to model the disorder were not successful, as the disorder was over
 two or more minor components, amounting to around less than 5%.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.60929(2) 0.34669(2) 0.43426(2) 0.01632(6) Uani 1 1 d . . . . .
I1 I 0.30927(2) 0.45609(2) 0.49819(2) 0.01779(7) Uani 1 1 d . . . . .
I2 I 0.69045(3) 0.14917(2) 0.58756(2) 0.01917(7) Uani 1 1 d . . . . .
Br1 Br 0.30786(4) 0.96339(3) 0.06866(4) 0.02767(10) Uani 1 1 d . . . . .
P1 P 0.87787(8) 0.26601(7) 0.19890(7) 0.00894(14) Uani 1 1 d . . . . .
O1 O 0.5934(3) 0.3607(2) 0.1476(2) 0.0152(4) Uani 1 1 d . . . . .
C1 C 0.7363(3) 0.3917(3) 0.2420(3) 0.0108(5) Uani 1 1 d . . . . .
H1 H 0.782905 0.459837 0.227691 0.013 Uiso 1 1 calc R U . . .
C2 C 0.6248(3) 0.4331(3) 0.1804(3) 0.0109(5) Uani 1 1 d . . . . .
C3 C 0.5509(3) 0.5629(3) 0.1577(3) 0.0116(5) Uani 1 1 d . . . . .
C4 C 0.4293(4) 0.5935(3) 0.1173(3) 0.0166(6) Uani 1 1 d . . . . .
H4 H 0.396160 0.531921 0.108193 0.020 Uiso 1 1 calc R U . . .
C5 C 0.3569(4) 0.7126(3) 0.0904(3) 0.0198(7) Uani 1 1 d . . . . .
H5 H 0.273767 0.733177 0.063968 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4083(4) 0.8010(3) 0.1030(3) 0.0173(6) Uani 1 1 d . . . . .
C7 C 0.5296(4) 0.7742(3) 0.1410(3) 0.0175(6) Uani 1 1 d . . . . .
H7 H 0.563876 0.836502 0.147632 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6001(4) 0.6540(3) 0.1692(3) 0.0154(6) Uani 1 1 d . . . . .
H8 H 0.682528 0.633916 0.196371 0.018 Uiso 1 1 calc R U . . .
C9 C 0.9327(3) 0.2769(3) 0.0455(3) 0.0105(5) Uani 1 1 d . . . . .
C10 C 0.9226(4) 0.3896(3) -0.0300(3) 0.0131(5) Uani 1 1 d . . . . .
H10 H 0.879923 0.460778 -0.000184 0.016 Uiso 1 1 calc R U . . .
C11 C 0.9748(4) 0.3974(3) -0.1480(3) 0.0161(6) Uani 1 1 d . . . . .
H11 H 0.966356 0.473899 -0.199206 0.019 Uiso 1 1 calc R U . . .
C12 C 1.0397(4) 0.2932(3) -0.1921(3) 0.0181(6) Uani 1 1 d . . . . .
H12 H 1.076415 0.298952 -0.273264 0.022 Uiso 1 1 calc R U . . .
C13 C 1.0509(4) 0.1807(3) -0.1174(3) 0.0171(6) Uani 1 1 d . . . . .
H13 H 1.095937 0.109737 -0.147441 0.021 Uiso 1 1 calc R U . . .
C14 C 0.9958(3) 0.1728(3) 0.0013(3) 0.0132(6) Uani 1 1 d . . . . .
H14 H 1.001169 0.096175 0.052499 0.016 Uiso 1 1 calc R U . . .
C15 C 0.8331(3) 0.1225(3) 0.2717(3) 0.0116(5) Uani 1 1 d . . . . .
C16 C 0.9342(4) 0.0293(3) 0.3172(3) 0.0148(6) Uani 1 1 d . . . . .
H16 H 1.027875 0.041171 0.307281 0.018 Uiso 1 1 calc R U . . .
C17 C 0.8978(4) -0.0803(3) 0.3769(3) 0.0191(6) Uani 1 1 d . . . . .
H17 H 0.967089 -0.143895 0.407024 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7599(4) -0.0976(3) 0.3928(3) 0.0200(7) Uani 1 1 d . . . . .
H18 H 0.734373 -0.172288 0.435240 0.024 Uiso 1 1 calc R U . . .
C19 C 0.6597(4) -0.0055(3) 0.3466(4) 0.0195(7) Uani 1 1 d . . . . .
H19 H 0.565963 -0.017552 0.357167 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6962(4) 0.1042(3) 0.2851(3) 0.0175(6) Uani 1 1 d . . . . .
H20 H 0.628384 0.166436 0.252183 0.021 Uiso 1 1 calc R U . . .
C21 C 1.0351(3) 0.2745(3) 0.2293(3) 0.0106(5) Uani 1 1 d . . . . .
C22 C 1.0173(4) 0.2902(3) 0.3383(3) 0.0147(6) Uani 1 1 d . . . . .
H22 H 0.925146 0.289496 0.397208 0.018 Uiso 1 1 calc R U . . .
C23 C 1.1345(4) 0.3068(3) 0.3604(3) 0.0171(6) Uani 1 1 d . . . . .
H23 H 1.121253 0.320322 0.433466 0.020 Uiso 1 1 calc R U . . .
C24 C 1.2706(4) 0.3038(3) 0.2759(3) 0.0187(6) Uani 1 1 d . . . . .
H24 H 1.350862 0.314139 0.291586 0.022 Uiso 1 1 calc R U . . .
C25 C 1.2900(4) 0.2856(3) 0.1685(3) 0.0194(7) Uani 1 1 d . . . . .
H25 H 1.383539 0.283460 0.110935 0.023 Uiso 1 1 calc R U . . .
C26 C 1.1726(3) 0.2705(3) 0.1446(3) 0.0147(6) Uani 1 1 d . . . . .
H26 H 1.186186 0.257700 0.071134 0.018 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 I1 2.7926(10) . ?
Hg1 I1 3.1575(7) 2_666 ?
Hg1 I2 2.6949(11) . ?
Hg1 C1 2.287(3) . ?
Br1 C6 1.891(3) . ?
P1 C1 1.781(3) . ?
P1 C9 1.801(3) . ?
P1 C15 1.793(3) . ?
P1 C21 1.799(3) . ?
O1 C2 1.232(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.481(4) . ?
C2 C3 1.489(4) . ?
C3 C4 1.403(4) . ?
C3 C8 1.395(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(5) . ?
C6 C7 1.387(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(4) . ?
C9 C14 1.394(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(4) . ?
C15 C20 1.398(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(4) . ?
C21 C26 1.397(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(4) . ?
C26 H26 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
I1 Hg1 I1 92.19(3) . 2_666 ?
I2 Hg1 I1 100.72(2) . 2_666 ?
I2 Hg1 I1 114.83(3) . . ?
C1 Hg1 I1 95.51(8) . 2_666 ?
C1 Hg1 I1 116.14(8) . . ?
C1 Hg1 I2 125.46(8) . . ?
Hg1 I1 Hg1 87.81(3) . 2_666 ?
C1 P1 C9 111.70(15) . . ?
C1 P1 C15 114.73(15) . . ?
C1 P1 C21 105.64(14) . . ?
C15 P1 C9 108.47(15) . . ?
C15 P1 C21 109.43(15) . . ?
C21 P1 C9 106.52(15) . . ?
Hg1 C1 H1 108.6 . . ?
P1 C1 Hg1 111.00(15) . . ?
P1 C1 H1 108.6 . . ?
C2 C1 Hg1 106.0(2) . . ?
C2 C1 P1 113.8(2) . . ?
C2 C1 H1 108.6 . . ?
O1 C2 C1 120.3(3) . . ?
O1 C2 C3 120.0(3) . . ?
C1 C2 C3 119.7(3) . . ?
C4 C3 C2 117.0(3) . . ?
C8 C3 C2 123.7(3) . . ?
C8 C3 C4 119.2(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(3) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 Br1 118.6(3) . . ?
C5 C6 C7 122.2(3) . . ?
C7 C6 Br1 119.1(3) . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C10 C9 P1 120.3(2) . . ?
C14 C9 P1 119.8(2) . . ?
C14 C9 C10 119.8(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 P1 119.9(2) . . ?
C16 C15 C20 119.8(3) . . ?
C20 C15 P1 120.2(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P1 119.2(2) . . ?
C26 C21 P1 121.0(2) . . ?
C26 C21 C22 119.7(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26 120.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C20 H20 O1 0.95 2.29 3.110(4) 143.5 . yes

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 C1 C2 O1 -90.9(3) . . . . ?
Hg1 C1 C2 C3 89.2(3) . . . . ?
I1 Hg1 I1 Hg1 0.0 2_666 . . 2_666 ?
I1 Hg1 C1 P1 -146.05(11) . . . . ?
I1 Hg1 C1 P1 118.79(13) 2_666 . . . ?
I1 Hg1 C1 C2 -21.9(2) . . . . ?
I1 Hg1 C1 C2 -117.10(19) 2_666 . . . ?
I2 Hg1 I1 Hg1 102.88(2) . . . 2_666 ?
I2 Hg1 C1 P1 11.43(18) . . . . ?
I2 Hg1 C1 C2 135.54(17) . . . . ?
Br1 C6 C7 C8 178.2(3) . . . . ?
P1 C1 C2 O1 31.4(4) . . . . ?
P1 C1 C2 C3 -148.4(3) . . . . ?
P1 C9 C10 C11 175.3(2) . . . . ?
P1 C9 C14 C13 -174.1(3) . . . . ?
P1 C15 C16 C17 177.8(3) . . . . ?
P1 C15 C20 C19 -176.8(3) . . . . ?
P1 C21 C22 C23 -174.7(3) . . . . ?
P1 C21 C26 C25 175.6(3) . . . . ?
O1 C2 C3 C4 10.8(5) . . . . ?
O1 C2 C3 C8 -166.0(3) . . . . ?
C1 Hg1 I1 Hg1 -97.23(9) . . . 2_666 ?
C1 P1 C9 C10 29.5(3) . . . . ?
C1 P1 C9 C14 -155.3(2) . . . . ?
C1 P1 C15 C16 -132.8(3) . . . . ?
C1 P1 C15 C20 46.0(3) . . . . ?
C1 P1 C21 C22 49.6(3) . . . . ?
C1 P1 C21 C26 -127.7(3) . . . . ?
C1 C2 C3 C4 -169.4(3) . . . . ?
C1 C2 C3 C8 13.9(5) . . . . ?
C2 C3 C4 C5 -177.9(3) . . . . ?
C2 C3 C8 C7 176.8(3) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C3 C8 C7 0.1(5) . . . . ?
C4 C5 C6 Br1 -179.1(3) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C5 C6 C7 C8 -1.1(6) . . . . ?
C6 C7 C8 C3 0.9(6) . . . . ?
C8 C3 C4 C5 -1.0(5) . . . . ?
C9 P1 C1 Hg1 158.58(14) . . . . ?
C9 P1 C1 C2 39.0(3) . . . . ?
C9 P1 C15 C16 101.6(3) . . . . ?
C9 P1 C15 C20 -79.7(3) . . . . ?
C9 P1 C21 C22 168.5(3) . . . . ?
C9 P1 C21 C26 -8.8(3) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C10 C9 C14 C13 1.1(5) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C9 -1.5(5) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
C15 P1 C1 Hg1 34.61(19) . . . . ?
C15 P1 C1 C2 -84.9(3) . . . . ?
C15 P1 C9 C10 156.9(2) . . . . ?
C15 P1 C9 C14 -27.9(3) . . . . ?
C15 P1 C21 C22 -74.4(3) . . . . ?
C15 P1 C21 C26 108.3(3) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C15 C20 C19 1.9(5) . . . . ?
C16 C17 C18 C19 1.4(6) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C15 -1.3(6) . . . . ?
C20 C15 C16 C17 -0.9(5) . . . . ?
C21 P1 C1 Hg1 -86.00(17) . . . . ?
C21 P1 C1 C2 154.4(2) . . . . ?
C21 P1 C9 C10 -85.3(3) . . . . ?
C21 P1 C9 C14 89.9(3) . . . . ?
C21 P1 C15 C16 -14.3(3) . . . . ?
C21 P1 C15 C20 164.5(3) . . . . ?
C21 C22 C23 C24 -2.2(5) . . . . ?
C22 C21 C26 C25 -1.7(5) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C24 C25 C26 C21 0.3(5) . . . . ?
C26 C21 C22 C23 2.7(5) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_rwg2023_50a_0251    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .
RESPONSE: Data was only able to collected by rotation around one axis, 
          resulting, for triclinic symmetry, a less than complete set of data.
          Attempts to reorient the crystal gave data sets that were much more
          disordered than the original data set.  Accordingly only the original
          data set was used.
;
_vrf_PLAT972_rwg2023_50a_0251    
;
PROBLEM: Check Calcd Resid. Dens.  0.67Ang From Hg1
RESPONSE: Crystals were disordered.  The crystal selected showed minor disorder. 
           Attempts to model the disorder were not successful, as the disorder
           was over two or more minor components, amounting to around less than
           5%. While adequate for the heavy atoms, it was less than adequate
           for the carbon atoms. Refinement was continued without accounting
           for the disorder
;
####################################################################### 
# 
# 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_R_15_RT
_database_code_depnum_ccdc_archive 'CCDC 2357130'
loop_
_audit_author_name
_audit_author_address
'Prof. dr hab. Jan Janczak'
;School of Chemistry, University of Melbourne, Victoria, Australia
Poland
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Br O P'
_chemical_formula_sum            'C26 H20 Br O P'
_chemical_formula_weight         459.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.8360(8)
_cell_length_b                   11.0191(9)
_cell_length_c                   23.9985(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.449(5)
_cell_angle_gamma                90
_cell_volume                     4391.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1932
_cell_measurement_theta_min      3.2130
_cell_measurement_theta_max      22.6740

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    1.959
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            10731
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.681
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        26.500
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4881
_reflns_number_gt                2285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4881
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.09576(2) 0.44761(5) 0.28744(2) 0.0742(2) Uani 1 1 d . . . . .
C1 C 0.1633(2) 0.4604(4) 0.35919(17) 0.0453(11) Uani 1 1 d . . . . .
C2 C 0.2171(2) 0.5545(4) 0.36892(17) 0.0533(12) Uani 1 1 d . . . . .
H2 H 0.222383 0.609934 0.340517 0.064 Uiso 1 1 calc R U . . .
C3 C 0.2633(2) 0.5652(4) 0.42193(18) 0.0504(12) Uani 1 1 d . . . . .
H3 H 0.299638 0.629074 0.429144 0.060 Uiso 1 1 calc R U . . .
C4 C 0.25663(19) 0.4819(4) 0.46501(17) 0.0391(10) Uani 1 1 d . . . . .
C5 C 0.2024(2) 0.3885(4) 0.45262(18) 0.0515(12) Uani 1 1 d . . . . .
H5 H 0.196998 0.331862 0.480496 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1556(2) 0.3764(4) 0.39987(19) 0.0533(12) Uani 1 1 d . . . . .
H6 H 0.119612 0.312274 0.392214 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3072(2) 0.4866(4) 0.52240(19) 0.0479(11) Uani 1 1 d . . . . .
O1 O 0.29786(15) 0.4034(3) 0.55714(12) 0.0615(9) Uani 1 1 d . . . . .
C8 C 0.3634(2) 0.5793(4) 0.53607(16) 0.0491(11) Uani 1 1 d . . . . .
H8 H 0.365977 0.641661 0.510304 0.059 Uiso 1 1 calc R U . . .
P1 P 0.42771(6) 0.58105(10) 0.59899(4) 0.0427(3) Uani 1 1 d . . . . .
C11 C 0.4967(2) 0.7038(4) 0.59375(15) 0.0379(10) Uani 1 1 d . . . . .
C12 C 0.4660(2) 0.8196(4) 0.58268(17) 0.0514(12) Uani 1 1 d . . . . .
H12 H 0.410903 0.832738 0.579717 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5163(3) 0.9155(4) 0.57598(19) 0.0664(14) Uani 1 1 d . . . . .
H13 H 0.495078 0.992960 0.568680 0.080 Uiso 1 1 calc R U . . .
C14 C 0.5972(3) 0.8965(4) 0.58010(19) 0.0628(14) Uani 1 1 d . . . . .
H14 H 0.631058 0.961327 0.575729 0.075 Uiso 1 1 calc R U . . .
C15 C 0.6287(2) 0.7836(5) 0.59054(18) 0.0571(13) Uani 1 1 d . . . . .
H15 H 0.683856 0.771340 0.593033 0.069 Uiso 1 1 calc R U . . .
C16 C 0.5788(2) 0.6871(4) 0.59746(16) 0.0474(11) Uani 1 1 d . . . . .
H16 H 0.600612 0.610053 0.604676 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3820(2) 0.6056(4) 0.66191(17) 0.0467(11) Uani 1 1 d . . . . .
C22 C 0.4056(2) 0.6978(4) 0.69929(18) 0.0559(12) Uani 1 1 d . . . . .
H22 H 0.446445 0.750341 0.693023 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3687(3) 0.7132(4) 0.74658(19) 0.0663(14) Uani 1 1 d . . . . .
H23 H 0.385091 0.775869 0.771810 0.080 Uiso 1 1 calc R U . . .
C24 C 0.3089(3) 0.6376(5) 0.7561(2) 0.0797(16) Uani 1 1 d . . . . .
H24 H 0.284458 0.647589 0.787879 0.096 Uiso 1 1 calc R U . . .
C25 C 0.2852(3) 0.5467(6) 0.7187(2) 0.105(2) Uani 1 1 d . . . . .
H25 H 0.243187 0.496079 0.724639 0.126 Uiso 1 1 calc R U . . .
C26 C 0.3219(3) 0.5278(5) 0.6722(2) 0.0845(17) Uani 1 1 d . . . . .
H26 H 0.306294 0.463093 0.647991 0.101 Uiso 1 1 calc R U . . .
C31 C 0.4865(2) 0.4456(4) 0.61339(18) 0.0447(11) Uani 1 1 d . . . . .
C32 C 0.5262(3) 0.4192(4) 0.66741(19) 0.0630(13) Uani 1 1 d . . . . .
H32 H 0.520820 0.471230 0.697088 0.076 Uiso 1 1 calc R U . . .
C33 C 0.5733(3) 0.3169(5) 0.6776(2) 0.0779(16) Uani 1 1 d . . . . .
H33 H 0.599954 0.300792 0.713899 0.093 Uiso 1 1 calc R U . . .
C34 C 0.5811(3) 0.2387(5) 0.6345(3) 0.0766(16) Uani 1 1 d . . . . .
H34 H 0.612647 0.169393 0.641520 0.092 Uiso 1 1 calc R U . . .
C35 C 0.5424(3) 0.2629(5) 0.5810(2) 0.0701(15) Uani 1 1 d . . . . .
H35 H 0.547845 0.209998 0.551695 0.084 Uiso 1 1 calc R U . . .
C36 C 0.4952(2) 0.3653(4) 0.57018(18) 0.0528(12) Uani 1 1 d . . . . .
H36 H 0.469033 0.380734 0.533645 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.907(4) . ?
C1 C6 1.367(5) . ?
C1 C2 1.371(5) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(5) . ?
C4 C7 1.497(5) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O1 1.267(4) . ?
C7 C8 1.394(5) . ?
C8 P1 1.707(4) . ?
C8 H8 0.9300 . ?
P1 C31 1.793(4) . ?
P1 C11 1.801(4) . ?
P1 C21 1.824(4) . ?
C11 C16 1.382(4) . ?
C11 C12 1.385(5) . ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.359(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.370(5) . ?
C21 C26 1.380(5) . ?
C22 C23 1.391(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.354(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.388(5) . ?
C31 C36 1.389(5) . ?
C32 C33 1.377(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.366(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 121.8(4) . . ?
C6 C1 Br1 118.9(3) . . ?
C2 C1 Br1 119.3(3) . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C7 118.8(4) . . ?
C3 C4 C7 123.6(3) . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O1 C7 C8 121.9(4) . . ?
O1 C7 C4 117.8(4) . . ?
C8 C7 C4 120.3(4) . . ?
C7 C8 P1 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
P1 C8 H8 119.2 . . ?
C8 P1 C31 114.26(19) . . ?
C8 P1 C11 105.61(18) . . ?
C31 P1 C11 107.25(18) . . ?
C8 P1 C21 116.21(17) . . ?
C31 P1 C21 104.99(19) . . ?
C11 P1 C21 108.11(19) . . ?
C16 C11 C12 118.2(4) . . ?
C16 C11 P1 123.0(3) . . ?
C12 C11 P1 118.7(3) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.7(4) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C22 C21 C26 119.1(4) . . ?
C22 C21 P1 122.4(3) . . ?
C26 C21 P1 118.5(3) . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.1(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 121.6(5) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 119.4(5) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
C32 C31 C36 118.1(4) . . ?
C32 C31 P1 121.3(3) . . ?
C36 C31 P1 120.6(3) . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?

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
C6 C1 C2 C3 -1.4(6) . . . . ?
Br1 C1 C2 C3 177.5(3) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C2 C3 C4 C7 177.7(3) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C7 C4 C5 C6 -177.9(3) . . . . ?
C2 C1 C6 C5 1.4(6) . . . . ?
Br1 C1 C6 C5 -177.5(3) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C5 C4 C7 O1 0.3(5) . . . . ?
C3 C4 C7 O1 -177.3(4) . . . . ?
C5 C4 C7 C8 179.2(4) . . . . ?
C3 C4 C7 C8 1.7(6) . . . . ?
O1 C7 C8 P1 4.2(6) . . . . ?
C4 C7 C8 P1 -174.7(3) . . . . ?
C7 C8 P1 C31 54.8(4) . . . . ?
C7 C8 P1 C11 172.5(3) . . . . ?
C7 C8 P1 C21 -67.7(4) . . . . ?
C8 P1 C11 C16 -118.9(3) . . . . ?
C31 P1 C11 C16 3.3(4) . . . . ?
C21 P1 C11 C16 116.1(3) . . . . ?
C8 P1 C11 C12 57.7(3) . . . . ?
C31 P1 C11 C12 180.0(3) . . . . ?
C21 P1 C11 C12 -67.3(3) . . . . ?
C16 C11 C12 C13 -0.5(6) . . . . ?
P1 C11 C12 C13 -177.3(3) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C12 C11 C16 C15 0.3(6) . . . . ?
P1 C11 C16 C15 177.0(3) . . . . ?
C14 C15 C16 C11 0.1(6) . . . . ?
C8 P1 C21 C22 -124.0(4) . . . . ?
C31 P1 C21 C22 108.7(4) . . . . ?
C11 P1 C21 C22 -5.6(4) . . . . ?
C8 P1 C21 C26 56.4(4) . . . . ?
C31 P1 C21 C26 -70.9(4) . . . . ?
C11 P1 C21 C26 174.8(3) . . . . ?
C26 C21 C22 C23 -0.7(6) . . . . ?
P1 C21 C22 C23 179.7(3) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 C25 -0.4(8) . . . . ?
C23 C24 C25 C26 1.8(9) . . . . ?
C24 C25 C26 C21 -2.7(9) . . . . ?
C22 C21 C26 C25 2.1(7) . . . . ?
P1 C21 C26 C25 -178.3(4) . . . . ?
C8 P1 C31 C32 -163.8(3) . . . . ?
C11 P1 C31 C32 79.5(4) . . . . ?
C21 P1 C31 C32 -35.3(4) . . . . ?
C8 P1 C31 C36 17.8(4) . . . . ?
C11 P1 C31 C36 -98.9(3) . . . . ?
C21 P1 C31 C36 146.3(3) . . . . ?
C36 C31 C32 C33 0.6(6) . . . . ?
P1 C31 C32 C33 -177.9(3) . . . . ?
C31 C32 C33 C34 -0.7(7) . . . . ?
C32 C33 C34 C35 0.5(8) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C34 C35 C36 C31 0.2(7) . . . . ?
C32 C31 C36 C35 -0.4(6) . . . . ?
P1 C31 C36 C35 178.1(3) . . . . ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_rwg2023_51_0257
_database_code_depnum_ccdc_archive 'CCDC 2292955'
loop_
_audit_author_name
_audit_author_address
'Gable Robert W.'
;School of Chemistry, University of Melbourne, Victoria, Australia
Australia
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;
_audit_creation_date             2023-08-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Br Hg N6 O P'
_chemical_formula_sum            'C26 H20 Br Hg N6 O P'
_chemical_formula_weight         743.95
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   24.068(3)
_cell_length_b                   24.068(3)
_cell_length_c                   8.5920(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4977.1(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2760
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      1.71
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.571
_exptl_absorpt_coefficient_mu    7.888
_exptl_absorpt_correction_T_max  0.4344
_exptl_absorpt_correction_T_min  0.3146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2848
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from methanol '
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            90365
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.249
_diffrn_reflns_theta_max         32.141
_diffrn_reflns_theta_min         1.197
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71092
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                7750
_reflns_number_total             8108
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 3328 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(3)
_refine_ls_extinction_coef       0.00053(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         8108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.075
_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)+(0.0339P)²+1.8958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0613
_refine_special_details          'CX-ASAP (Thompson, 2023)'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.12811(2) 0.29716(2) 0.24221(2) 0.02281(5) Uani 1 1 d . . . . .
Br1 Br 0.39843(2) 0.14789(2) 0.42455(6) 0.03163(11) Uani 1 1 d . . . . .
P1 P 0.04577(4) 0.22265(4) 0.45174(12) 0.02047(19) Uani 1 1 d . . . . .
O1 O 0.11843(13) 0.14244(13) 0.2968(4) 0.0273(6) Uani 1 1 d . . . . .
N1 N 0.11072(17) 0.36435(16) 0.0945(5) 0.0323(8) Uani 1 1 d . . . . .
N2 N 0.06574(18) 0.38674(16) 0.1180(5) 0.0309(8) Uani 1 1 d . . . . .
N3 N 0.02413(19) 0.41014(18) 0.1296(6) 0.0376(10) Uani 1 1 d . . . . .
N4 N 0.22613(15) 0.32920(16) 0.2632(5) 0.0270(7) Uani 1 1 d . . . . .
N5 N 0.24603(15) 0.33922(15) 0.3866(4) 0.0235(7) Uani 1 1 d . . . . .
N6 N 0.26702(17) 0.34879(18) 0.5067(5) 0.0295(8) Uani 1 1 d . . . . .
C1 C 0.11811(16) 0.23218(17) 0.4101(5) 0.0214(7) Uani 1 1 d . . . . .
H1 H 0.136656 0.244466 0.508399 0.026 Uiso 1 1 calc R U . . .
C2 C 0.14596(17) 0.17972(17) 0.3578(5) 0.0217(7) Uani 1 1 d . . . . .
C3 C 0.20668(17) 0.17352(16) 0.3798(5) 0.0210(7) Uani 1 1 d . . . . .
C4 C 0.23276(17) 0.12715(17) 0.3146(5) 0.0221(7) Uani 1 1 d . . . . .
H4 H 0.211128 0.100340 0.260581 0.026 Uiso 1 1 calc R U . . .
C5 C 0.28958(19) 0.11967(18) 0.3273(5) 0.0242(8) Uani 1 1 d . . . . .
H5 H 0.307082 0.088478 0.280532 0.029 Uiso 1 1 calc R U . . .
C6 C 0.32069(17) 0.15850(17) 0.4096(5) 0.0241(8) Uani 1 1 d . . . . .
C7 C 0.29587(19) 0.20412(19) 0.4801(5) 0.0252(7) Uani 1 1 d . . . . .
H7 H 0.317464 0.229773 0.538484 0.030 Uiso 1 1 calc R U . . .
C8 C 0.23896(17) 0.21158(17) 0.4638(5) 0.0233(7) Uani 1 1 d . . . . .
H8 H 0.221653 0.242941 0.510326 0.028 Uiso 1 1 calc R U . . .
C9 C 0.03695(17) 0.16307(18) 0.5772(5) 0.0240(8) Uani 1 1 d . . . . .
C10 C 0.0760(2) 0.1537(2) 0.6949(6) 0.0311(9) Uani 1 1 d . . . . .
H10 H 0.107342 0.177424 0.704413 0.037 Uiso 1 1 calc R U . . .
C11 C 0.0691(2) 0.1099(2) 0.7976(6) 0.0372(12) Uani 1 1 d . . . . .
H11 H 0.095364 0.103975 0.878521 0.045 Uiso 1 1 calc R U . . .
C12 C 0.0238(2) 0.0748(2) 0.7818(7) 0.0379(12) Uani 1 1 d . . . . .
H12 H 0.019377 0.044428 0.851411 0.046 Uiso 1 1 calc R U . . .
C13 C -0.0147(2) 0.0835(2) 0.6663(6) 0.0339(10) Uani 1 1 d . . . . .
H13 H -0.045528 0.059133 0.656387 0.041 Uiso 1 1 calc R U . . .
C14 C -0.00866(19) 0.12767(18) 0.5643(6) 0.0275(8) Uani 1 1 d . . . . .
H14 H -0.035659 0.133855 0.485564 0.033 Uiso 1 1 calc R U . . .
C15 C 0.02520(17) 0.28436(18) 0.5551(5) 0.0237(8) Uani 1 1 d . . . . .
C16 C 0.02978(18) 0.2871(2) 0.7159(5) 0.0308(10) Uani 1 1 d . . . . .
H16 H 0.041921 0.255551 0.773055 0.037 Uiso 1 1 calc R U . . .
C17 C 0.0166(2) 0.3360(3) 0.7933(7) 0.0410(13) Uani 1 1 d . . . . .
H17 H 0.018977 0.337711 0.903525 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0000(2) 0.3822(2) 0.7103(7) 0.0438(14) Uani 1 1 d . . . . .
H18 H -0.008697 0.415650 0.763579 0.053 Uiso 1 1 calc R U . . .
C19 C -0.00416(19) 0.3799(2) 0.5490(7) 0.0371(11) Uani 1 1 d . . . . .
H19 H -0.015557 0.411862 0.492300 0.045 Uiso 1 1 calc R U . . .
C20 C 0.00837(18) 0.33103(19) 0.4708(6) 0.0283(9) Uani 1 1 d . . . . .
H20 H 0.005523 0.329325 0.360596 0.034 Uiso 1 1 calc R U . . .
C21 C -0.00113(18) 0.21576(17) 0.2905(5) 0.0226(7) Uani 1 1 d . . . . .
C22 C 0.01472(19) 0.19907(19) 0.1413(5) 0.0258(8) Uani 1 1 d . . . . .
H22 H 0.052799 0.193537 0.116589 0.031 Uiso 1 1 calc R U . . .
C23 C -0.02617(19) 0.1907(2) 0.0295(5) 0.0276(9) Uani 1 1 d . . . . .
H23 H -0.015742 0.180080 -0.072877 0.033 Uiso 1 1 calc R U . . .
C24 C -0.08197(19) 0.19760(19) 0.0650(5) 0.0274(8) Uani 1 1 d . . . . .
H24 H -0.109419 0.190577 -0.011962 0.033 Uiso 1 1 calc R U . . .
C25 C -0.09779(19) 0.21476(18) 0.2129(5) 0.0266(8) Uani 1 1 d . . . . .
H25 H -0.135961 0.220040 0.236850 0.032 Uiso 1 1 calc R U . . .
C26 C -0.05765(18) 0.22410(18) 0.3248(5) 0.0243(8) Uani 1 1 d . . . . .
H26 H -0.068298 0.236235 0.425713 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N1 2.098(4) . ?
Hg1 N4 2.488(4) . ?
Hg1 N6 2.606(4) 7_554 ?
Hg1 C1 2.141(4) . ?
Br1 C6 1.893(4) . ?
P1 C1 1.792(4) . ?
P1 C9 1.806(4) . ?
P1 C15 1.800(4) . ?
P1 C21 1.795(4) . ?
O1 C2 1.232(5) . ?
N1 N2 1.226(6) . ?
N2 N3 1.153(6) . ?
N4 N5 1.189(6) . ?
N5 N6 1.171(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.498(6) . ?
C2 C3 1.481(6) . ?
C3 C4 1.398(6) . ?
C3 C8 1.401(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(6) . ?
C6 C7 1.389(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(6) . ?
C9 C14 1.394(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(6) . ?
C15 C20 1.397(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(6) . ?
C21 C26 1.406(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(6) . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Hg1 N4 89.67(14) . . ?
N1 Hg1 N6 91.70(15) . 7_554 ?
N1 Hg1 C1 161.47(16) . . ?
N4 Hg1 N6 92.16(13) . 7_554 ?
C1 Hg1 N4 106.51(14) . . ?
C1 Hg1 N6 96.55(14) . 7_554 ?
C1 P1 C9 109.57(19) . . ?
C1 P1 C15 105.07(19) . . ?
C1 P1 C21 117.9(2) . . ?
C15 P1 C9 109.2(2) . . ?
C21 P1 C9 108.3(2) . . ?
C21 P1 C15 106.5(2) . . ?
N2 N1 Hg1 114.5(3) . . ?
N3 N2 N1 174.6(5) . . ?
N5 N4 Hg1 120.6(3) . . ?
N6 N5 N4 178.2(5) . . ?
N5 N6 Hg1 118.0(3) . 7 ?
Hg1 C1 H1 107.6 . . ?
P1 C1 Hg1 109.7(2) . . ?
P1 C1 H1 107.6 . . ?
C2 C1 Hg1 111.3(3) . . ?
C2 C1 P1 112.7(3) . . ?
C2 C1 H1 107.6 . . ?
O1 C2 C1 120.0(4) . . ?
O1 C2 C3 120.8(4) . . ?
C3 C2 C1 119.2(4) . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 C8 118.7(4) . . ?
C8 C3 C2 123.2(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 Br1 118.4(3) . . ?
C7 C6 Br1 120.1(3) . . ?
C7 C6 C5 121.4(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.8(4) . . ?
C8 C7 H7 120.6 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C10 C9 P1 118.7(3) . . ?
C14 C9 P1 122.0(3) . . ?
C14 C9 C10 119.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 P1 120.6(4) . . ?
C16 C15 C20 120.1(4) . . ?
C20 C15 P1 119.2(3) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.2 . . ?
C19 C20 C15 119.6(5) . . ?
C19 C20 H20 120.2 . . ?
C22 C21 P1 124.3(3) . . ?
C22 C21 C26 119.9(4) . . ?
C26 C21 P1 115.7(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N4 1.00 2.44 3.438(6) 173.0 7 yes
C22 H22 O1 0.95 2.53 3.142(6) 122.3 . yes

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 C1 C2 O1 -98.8(4) . . . . ?
Hg1 C1 C2 C3 80.9(4) . . . . ?
Br1 C6 C7 C8 178.4(3) . . . . ?
P1 C1 C2 O1 24.9(5) . . . . ?
P1 C1 C2 C3 -155.3(3) . . . . ?
P1 C9 C10 C11 177.0(4) . . . . ?
P1 C9 C14 C13 -177.9(4) . . . . ?
P1 C15 C16 C17 176.5(3) . . . . ?
P1 C15 C20 C19 -175.9(3) . . . . ?
P1 C21 C22 C23 174.5(3) . . . . ?
P1 C21 C26 C25 -174.0(3) . . . . ?
O1 C2 C3 C4 6.9(6) . . . . ?
O1 C2 C3 C8 -172.6(4) . . . . ?
N1 Hg1 N4 N5 122.9(4) . . . . ?
N1 Hg1 C1 P1 10.5(6) . . . . ?
N1 Hg1 C1 C2 136.0(5) . . . . ?
N4 Hg1 N1 N2 -139.4(4) . . . . ?
N4 Hg1 C1 P1 160.41(18) . . . . ?
N4 Hg1 C1 C2 -74.1(3) . . . . ?
N6 Hg1 N1 N2 128.4(4) 7_554 . . . ?
N6 Hg1 N4 N5 -145.5(3) 7_554 . . . ?
N6 Hg1 C1 P1 -105.4(2) 7_554 . . . ?
N6 Hg1 C1 C2 20.1(3) 7_554 . . . ?
C1 Hg1 N1 N2 11.8(7) . . . . ?
C1 Hg1 N4 N5 -48.0(4) . . . . ?
C1 P1 C9 C10 38.3(4) . . . . ?
C1 P1 C9 C14 -144.4(4) . . . . ?
C1 P1 C15 C16 -88.9(4) . . . . ?
C1 P1 C15 C20 86.5(4) . . . . ?
C1 P1 C21 C22 22.2(4) . . . . ?
C1 P1 C21 C26 -162.7(3) . . . . ?
C1 C2 C3 C4 -172.9(4) . . . . ?
C1 C2 C3 C8 7.7(6) . . . . ?
C2 C3 C4 C5 178.2(4) . . . . ?
C2 C3 C8 C7 -179.5(4) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C4 C3 C8 C7 1.1(6) . . . . ?
C4 C5 C6 Br1 -179.5(3) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
C5 C6 C7 C8 -1.8(7) . . . . ?
C6 C7 C8 C3 0.9(7) . . . . ?
C8 C3 C4 C5 -2.3(6) . . . . ?
C9 P1 C1 Hg1 173.93(19) . . . . ?
C9 P1 C1 C2 49.3(4) . . . . ?
C9 P1 C15 C16 28.6(4) . . . . ?
C9 P1 C15 C20 -156.1(3) . . . . ?
C9 P1 C21 C22 -102.9(4) . . . . ?
C9 P1 C21 C26 72.2(4) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C10 C9 C14 C13 -0.6(7) . . . . ?
C10 C11 C12 C13 -0.8(9) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C12 C13 C14 C9 0.9(8) . . . . ?
C14 C9 C10 C11 -0.3(7) . . . . ?
C15 P1 C1 Hg1 -68.9(2) . . . . ?
C15 P1 C1 C2 166.4(3) . . . . ?
C15 P1 C9 C10 -76.3(4) . . . . ?
C15 P1 C9 C14 101.0(4) . . . . ?
C15 P1 C21 C22 139.8(4) . . . . ?
C15 P1 C21 C26 -45.1(4) . . . . ?
C15 C16 C17 C18 -1.3(7) . . . . ?
C16 C15 C20 C19 -0.5(6) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C17 C18 C19 C20 0.1(7) . . . . ?
C18 C19 C20 C15 -0.1(7) . . . . ?
C20 C15 C16 C17 1.2(6) . . . . ?
C21 P1 C1 Hg1 49.5(3) . . . . ?
C21 P1 C1 C2 -75.1(3) . . . . ?
C21 P1 C9 C10 168.2(4) . . . . ?
C21 P1 C9 C14 -14.6(4) . . . . ?
C21 P1 C15 C16 145.3(3) . . . . ?
C21 P1 C15 C20 -39.4(4) . . . . ?
C21 C22 C23 C24 -1.3(7) . . . . ?
C22 C21 C26 C25 1.4(7) . . . . ?
C22 C23 C24 C25 2.0(7) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 C21 -0.7(7) . . . . ?
C26 C21 C22 C23 -0.4(6) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
