# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2201709'
loop_
_audit_author_name
_audit_author_address
'Maciej Kubicki'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2022-08-16 deposited with the CCDC.	2024-06-21 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         'C18 H16 Cl2 Hg N6 O2, 3(C2 H6 O S)'
_chemical_formula_sum            'C24 H34 Cl2 Hg N6 O5 S3'
_chemical_formula_weight         854.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   27.3822(6)
_cell_length_b                   5.36939(11)
_cell_length_c                   25.8726(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.224(2)
_cell_angle_gamma                90
_cell_volume                     3717.69(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    8919
_cell_measurement_theta_min      3.8360
_cell_measurement_theta_max      27.9890

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    4.490
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.33541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            19527
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.465
_diffrn_reflns_theta_max         28.432
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7953
_reflns_number_gt                6587
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.288 -0.065 -0.017 149.8 42.2 ?
2 0.288 -0.702 0.483 149.8 42.2 ?
3 0.712 -0.570 0.017 149.8 45.7 ?
4 0.712 -0.413 0.517 149.8 45.7 ?

_smtbx_masks_special_details     ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+2.5157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7953
_refine_ls_number_parameters     405
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.26010(2) 1.38413(2) 0.73481(2) 0.02666(5) Uani 1 1 d . . . . .
Cl1 Cl 0.31010(3) 1.61158(16) 0.68523(4) 0.0342(2) Uani 1 1 d . . . . .
Cl2 Cl 0.20685(4) 1.42935(17) 0.79656(4) 0.0379(2) Uani 1 1 d . . . . .
N1A N 0.31974(11) 1.1158(5) 0.78438(11) 0.0259(6) Uani 1 1 d . . . . .
C1A C 0.36748(14) 1.1312(6) 0.78036(14) 0.0299(8) Uani 1 1 d . . . . .
H1A H 0.376823 1.261737 0.759620 0.036 Uiso 1 1 calc R U . . .
C2A C 0.30734(14) 0.9277(6) 0.81305(13) 0.0282(8) Uani 1 1 d . . . . .
H2A H 0.273460 0.913604 0.816026 0.034 Uiso 1 1 calc R U . . .
C3A C 0.34075(14) 0.7541(6) 0.83836(13) 0.0286(8) Uani 1 1 d . . . . .
H3A H 0.330004 0.622574 0.857846 0.034 Uiso 1 1 calc R U . . .
C4A C 0.40368(14) 0.9681(7) 0.80468(15) 0.0335(9) Uani 1 1 d . . . . .
H4A H 0.437237 0.987293 0.800906 0.040 Uiso 1 1 calc R U . . .
C5A C 0.39078(13) 0.7740(6) 0.83500(13) 0.0267(8) Uani 1 1 d . . . . .
N2A N 0.42841(11) 0.6136(5) 0.85843(12) 0.0325(7) Uani 1 1 d . . . . .
H2AA H 0.456420 0.621249 0.846965 0.039 Uiso 1 1 calc R U . . .
C6A C 0.42689(15) 0.4413(6) 0.89814(14) 0.0303(8) Uani 1 1 d . . . . .
O1A O 0.38953(10) 0.3918(5) 0.91363(10) 0.0396(7) Uani 1 1 d . . . . .
N3A N 0.47237(12) 0.3388(6) 0.91672(13) 0.0414(8) Uani 1 1 d . . . . .
H3AA H 0.496506 0.381899 0.900830 0.050 Uiso 1 1 calc R U . . .
C7A C 0.48473(15) 0.1695(6) 0.95915(15) 0.0348(9) Uani 1 1 d . . . . .
C8A C 0.45180(15) -0.0041(7) 0.97021(16) 0.0399(10) Uani 1 1 d . . . . .
H8A H 0.418561 -0.009310 0.949920 0.048 Uiso 1 1 calc R U . . .
C11A C 0.46698(15) -0.1716(7) 1.01089(17) 0.0444(11) Uani 1 1 d . . . . .
H11A H 0.443819 -0.290674 1.018492 0.053 Uiso 1 1 calc R U . . .
N1B N 0.21766(10) 1.1060(4) 0.67331(11) 0.0221(6) Uani 1 1 d . . . . .
C1B C 0.21886(13) 1.1176(6) 0.62190(13) 0.0257(8) Uani 1 1 d . . . . .
H1B H 0.238471 1.244009 0.610541 0.031 Uiso 1 1 calc R U . . .
C2B C 0.19066(12) 0.9216(6) 0.68838(13) 0.0216(7) Uani 1 1 d . . . . .
H2B H 0.189940 0.908436 0.724825 0.026 Uiso 1 1 calc R U . . .
C3B C 0.16394(12) 0.7506(6) 0.65398(12) 0.0203(7) Uani 1 1 d . . . . .
H3B H 0.145470 0.622824 0.666586 0.024 Uiso 1 1 calc R U . . .
C4B C 0.19329(13) 0.9566(6) 0.58496(13) 0.0253(8) Uani 1 1 d . . . . .
H4B H 0.195126 0.973089 0.548865 0.030 Uiso 1 1 calc R U . . .
C5B C 0.16446(12) 0.7679(6) 0.60059(12) 0.0204(7) Uani 1 1 d . . . . .
N2B N 0.13823(11) 0.6133(5) 0.56185(10) 0.0247(6) Uani 1 1 d . . . . .
H2BA H 0.144665 0.628187 0.530075 0.030 Uiso 1 1 calc R U . . .
C6B C 0.10260(13) 0.4360(6) 0.56777(13) 0.0213(7) Uani 1 1 d . . . . .
O8B O 0.09353(9) 0.3807(4) 0.61008(8) 0.0260(5) Uani 1 1 d . . . . .
N3B N 0.08012(11) 0.3355(5) 0.52054(11) 0.0302(7) Uani 1 1 d . . . . .
H3BA H 0.091709 0.380529 0.492708 0.036 Uiso 1 1 calc R U . . .
C7B C 0.03997(13) 0.1658(6) 0.51200(12) 0.0224(7) Uani 1 1 d . . . . .
C8B C 0.03169(14) -0.0025(6) 0.54992(13) 0.0286(8) Uani 1 1 d . . . . .
H8B H 0.053014 -0.005768 0.584048 0.034 Uiso 1 1 calc R U . . .
C9B C 0.00803(15) 0.1649(6) 0.46281(13) 0.0342(9) Uani 1 1 d . . . . .
H9B H 0.013664 0.280372 0.436870 0.041 Uiso 1 1 calc R U . . .
S1C S 0.06729(3) 1.44826(15) 0.72973(3) 0.02383(19) Uani 1 1 d . . . . .
O1C O 0.05484(10) 1.4616(4) 0.78361(9) 0.0314(6) Uani 1 1 d . . . . .
C1C C 0.07956(14) 1.1287(6) 0.71933(14) 0.0295(8) Uani 1 1 d . . . . .
H1C1 H 0.110370 1.078164 0.743827 0.044 Uiso 1 1 calc R U . . .
H1C2 H 0.083412 1.104917 0.682853 0.044 Uiso 1 1 calc R U . . .
H1C3 H 0.051662 1.026994 0.725598 0.044 Uiso 1 1 calc R U . . .
C2C C 0.00942(13) 1.4670(7) 0.68258(14) 0.0286(8) Uani 1 1 d . . . . .
H2C1 H -0.013277 1.337128 0.690038 0.043 Uiso 1 1 calc R U . . .
H2C2 H 0.015477 1.443132 0.646909 0.043 Uiso 1 1 calc R U . . .
H2C3 H -0.005686 1.630933 0.684919 0.043 Uiso 1 1 calc R U . . .
S1D S 0.10735(5) 0.7666(3) 0.40285(4) 0.0675(4) Uani 1 1 d . U . . .
O1D O 0.12490(13) 0.6044(5) 0.45015(10) 0.0608(10) Uani 1 1 d . U . . .
C1D C 0.12724(16) 0.6192(7) 0.35051(14) 0.0377(9) Uani 1 1 d . . . . .
H1D1 H 0.162888 0.579613 0.361235 0.057 Uiso 1 1 calc R U . . .
H1D2 H 0.121787 0.730366 0.319779 0.057 Uiso 1 1 calc R U . . .
H1D3 H 0.108170 0.465287 0.341247 0.057 Uiso 1 1 calc R U . . .
C2D C 0.1502(3) 1.0163(9) 0.4122(2) 0.137(4) Uani 1 1 d . . . . .
H2D1 H 0.144775 1.120436 0.441577 0.205 Uiso 1 1 calc R U . . .
H2D2 H 0.145340 1.116549 0.379858 0.205 Uiso 1 1 calc R U . . .
H2D3 H 0.184401 0.950692 0.420373 0.205 Uiso 1 1 calc R U . . .
S1E S 0.57178(11) 0.8140(6) 0.86370(18) 0.0454(12) Uani 0.425(6) 1 d D U P A 1
O1E O 0.5286(3) 0.6443(17) 0.8646(4) 0.047(2) Uani 0.425(6) 1 d . U P A 1
C1E C 0.62283(18) 0.5941(8) 0.8613(2) 0.0612(14) Uani 1 1 d D U . . .
H1E1 H 0.611293 0.469173 0.833774 0.092 Uiso 0.425(6) 1 calc R U P A 1
H1E2 H 0.633061 0.511253 0.895597 0.092 Uiso 0.425(6) 1 calc R U P A 1
H1E3 H 0.651323 0.684896 0.853101 0.092 Uiso 0.425(6) 1 calc R U P A 1
H1E4 H 0.628092 0.441337 0.842441 0.092 Uiso 0.575(6) 1 calc R U P A 2
H1E5 H 0.621782 0.553708 0.897943 0.092 Uiso 0.575(6) 1 calc R U P A 2
H1E6 H 0.650314 0.710447 0.860783 0.092 Uiso 0.575(6) 1 calc R U P A 2
C2E C 0.5568(3) 0.9610(16) 0.8018(3) 0.040(3) Uani 0.425(6) 1 d D U P A 1
H2E1 H 0.528967 1.076510 0.801004 0.060 Uiso 0.425(6) 1 calc R U P A 1
H2E2 H 0.547176 0.835246 0.774033 0.060 Uiso 0.425(6) 1 calc R U P A 1
H2E3 H 0.585966 1.053303 0.795697 0.060 Uiso 0.425(6) 1 calc R U P A 1
S2E S 0.56989(9) 0.7225(6) 0.83219(15) 0.0555(11) Uani 0.575(6) 1 d . U P A 2
O2E O 0.5269(3) 0.5540(13) 0.8374(3) 0.0508(18) Uani 0.575(6) 1 d . U P A 2
C3E C 0.5727(4) 0.975(2) 0.8822(5) 0.089(4) Uani 0.575(6) 1 d . U P A 2
H3E1 H 0.573127 0.901502 0.916956 0.133 Uiso 0.575(6) 1 calc R U P A 2
H3E2 H 0.543407 1.083169 0.872092 0.133 Uiso 0.575(6) 1 calc R U P A 2
H3E3 H 0.603157 1.073723 0.883889 0.133 Uiso 0.575(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N1B 2.309(3) . ?
Hg1 N1A 2.345(3) . ?
Hg1 Cl2 2.3923(10) . ?
Hg1 Cl1 2.3991(9) . ?
N1A C1A 1.336(5) . ?
N1A C2A 1.339(4) . ?
C1A C4A 1.372(5) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.371(5) . ?
C2A H2A 0.9500 . ?
C3A C5A 1.395(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.394(5) . ?
C4A H4A 0.9500 . ?
C5A N2A 1.381(4) . ?
N2A C6A 1.389(4) . ?
N2A H2AA 0.8800 . ?
C6A O1A 1.205(4) . ?
C6A N3A 1.353(5) . ?
N3A C7A 1.410(4) . ?
N3A H3AA 0.8800 . ?
C7A C8A 1.368(5) . ?
C7A C11A 1.384(5) 3_657 ?
C8A C11A 1.380(5) . ?
C8A H8A 0.9500 . ?
C11A H11A 0.9500 . ?
N1B C1B 1.339(4) . ?
N1B C2B 1.342(4) . ?
C1B C4B 1.366(4) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.377(4) . ?
C2B H2B 0.9500 . ?
C3B C5B 1.388(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.396(4) . ?
C4B H4B 0.9500 . ?
C5B N2B 1.380(4) . ?
N2B C6B 1.395(4) . ?
N2B H2BA 0.8800 . ?
C6B O8B 1.210(4) . ?
C6B N3B 1.358(4) . ?
N3B C7B 1.409(4) . ?
N3B H3BA 0.8800 . ?
C7B C9B 1.383(5) . ?
C7B C8B 1.387(4) . ?
C8B C9B 1.378(5) 3_556 ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
S1C O1C 1.505(2) . ?
S1C C1C 1.780(3) . ?
S1C C2C 1.786(4) . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
S1D O1D 1.496(3) . ?
S1D C1D 1.752(4) . ?
S1D C2D 1.765(7) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
S1E O1E 1.496(9) . ?
S1E C2E 1.755(8) . ?
S1E C1E 1.841(5) . ?
C1E S2E 1.637(5) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
C1E H1E4 0.9800 . ?
C1E H1E5 0.9800 . ?
C1E H1E6 0.9800 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
S2E O2E 1.513(7) . ?
S2E C3E 1.865(13) . ?
C3E H3E1 0.9800 . ?
C3E H3E2 0.9800 . ?
C3E H3E3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1B Hg1 N1A 99.79(9) . . ?
N1B Hg1 Cl2 103.70(7) . . ?
N1A Hg1 Cl2 98.60(7) . . ?
N1B Hg1 Cl1 102.81(7) . . ?
N1A Hg1 Cl1 101.25(8) . . ?
Cl2 Hg1 Cl1 143.41(3) . . ?
C1A N1A C2A 117.2(3) . . ?
C1A N1A Hg1 119.9(2) . . ?
C2A N1A Hg1 122.5(2) . . ?
N1A C1A C4A 123.3(3) . . ?
N1A C1A H1A 118.4 . . ?
C4A C1A H1A 118.4 . . ?
N1A C2A C3A 123.7(3) . . ?
N1A C2A H2A 118.1 . . ?
C3A C2A H2A 118.1 . . ?
C2A C3A C5A 118.9(3) . . ?
C2A C3A H3A 120.6 . . ?
C5A C3A H3A 120.6 . . ?
C1A C4A C5A 119.4(4) . . ?
C1A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
N2A C5A C4A 117.3(3) . . ?
N2A C5A C3A 125.2(3) . . ?
C4A C5A C3A 117.5(3) . . ?
C5A N2A C6A 127.1(3) . . ?
C5A N2A H2AA 116.4 . . ?
C6A N2A H2AA 116.4 . . ?
O1A C6A N3A 125.1(3) . . ?
O1A C6A N2A 123.6(3) . . ?
N3A C6A N2A 111.3(3) . . ?
C6A N3A C7A 126.1(3) . . ?
C6A N3A H3AA 116.9 . . ?
C7A N3A H3AA 116.9 . . ?
C8A C7A C11A 118.8(3) . 3_657 ?
C8A C7A N3A 122.8(4) . . ?
C11A C7A N3A 118.3(4) 3_657 . ?
C7A C8A C11A 119.9(4) . . ?
C7A C8A H8A 120.1 . . ?
C11A C8A H8A 120.1 . . ?
C8A C11A C7A 121.3(4) . 3_657 ?
C8A C11A H11A 119.3 . . ?
C7A C11A H11A 119.3 3_657 . ?
C1B N1B C2B 117.0(3) . . ?
C1B N1B Hg1 122.7(2) . . ?
C2B N1B Hg1 120.3(2) . . ?
N1B C1B C4B 123.3(3) . . ?
N1B C1B H1B 118.4 . . ?
C4B C1B H1B 118.4 . . ?
N1B C2B C3B 123.7(3) . . ?
N1B C2B H2B 118.2 . . ?
C3B C2B H2B 118.2 . . ?
C2B C3B C5B 118.9(3) . . ?
C2B C3B H3B 120.6 . . ?
C5B C3B H3B 120.6 . . ?
C1B C4B C5B 119.6(3) . . ?
C1B C4B H4B 120.2 . . ?
C5B C4B H4B 120.2 . . ?
N2B C5B C3B 124.7(3) . . ?
N2B C5B C4B 117.7(3) . . ?
C3B C5B C4B 117.6(3) . . ?
C5B N2B C6B 126.8(3) . . ?
C5B N2B H2BA 116.6 . . ?
C6B N2B H2BA 116.6 . . ?
O8B C6B N3B 125.2(3) . . ?
O8B C6B N2B 123.3(3) . . ?
N3B C6B N2B 111.5(3) . . ?
C6B N3B C7B 126.0(3) . . ?
C6B N3B H3BA 117.0 . . ?
C7B N3B H3BA 117.0 . . ?
C9B C7B C8B 118.8(3) . . ?
C9B C7B N3B 117.8(3) . . ?
C8B C7B N3B 123.3(3) . . ?
C9B C8B C7B 118.8(3) 3_556 . ?
C9B C8B H8B 120.6 3_556 . ?
C7B C8B H8B 120.6 . . ?
C8B C9B C7B 122.4(3) 3_556 . ?
C8B C9B H9B 118.8 3_556 . ?
C7B C9B H9B 118.8 . . ?
O1C S1C C1C 105.84(15) . . ?
O1C S1C C2C 106.73(16) . . ?
C1C S1C C2C 96.87(18) . . ?
S1C C1C H1C1 109.5 . . ?
S1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
S1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
S1C C2C H2C1 109.5 . . ?
S1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
S1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
O1D S1D C1D 105.71(19) . . ?
O1D S1D C2D 103.9(2) . . ?
C1D S1D C2D 98.2(2) . . ?
S1D C1D H1D1 109.5 . . ?
S1D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
S1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
S1D C2D H2D1 109.5 . . ?
S1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
S1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
O1E S1E C2E 104.8(5) . . ?
O1E S1E C1E 102.6(4) . . ?
C2E S1E C1E 106.8(4) . . ?
S1E C1E H1E1 109.5 . . ?
S1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
S1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
S2E C1E H1E4 109.5 . . ?
S2E C1E H1E5 109.5 . . ?
H1E4 C1E H1E5 109.5 . . ?
S2E C1E H1E6 109.5 . . ?
H1E4 C1E H1E6 109.5 . . ?
H1E5 C1E H1E6 109.5 . . ?
S1E C2E H2E1 109.5 . . ?
S1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
S1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
O2E S2E C1E 109.7(3) . . ?
O2E S2E C3E 107.0(4) . . ?
C1E S2E C3E 94.9(4) . . ?
S2E C3E H3E1 109.5 . . ?
S2E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
S2E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A N1A C1A C4A -1.2(5) . . . . ?
Hg1 N1A C1A C4A -174.5(3) . . . . ?
C1A N1A C2A C3A 0.5(5) . . . . ?
Hg1 N1A C2A C3A 173.7(3) . . . . ?
N1A C2A C3A C5A 0.9(5) . . . . ?
N1A C1A C4A C5A 0.5(5) . . . . ?
C1A C4A C5A N2A 179.6(3) . . . . ?
C1A C4A C5A C3A 0.9(5) . . . . ?
C2A C3A C5A N2A 179.9(3) . . . . ?
C2A C3A C5A C4A -1.5(5) . . . . ?
C4A C5A N2A C6A 166.0(3) . . . . ?
C3A C5A N2A C6A -15.4(6) . . . . ?
C5A N2A C6A O1A 8.2(6) . . . . ?
C5A N2A C6A N3A -171.8(3) . . . . ?
O1A C6A N3A C7A -4.1(6) . . . . ?
N2A C6A N3A C7A 175.8(3) . . . . ?
C6A N3A C7A C8A 33.6(6) . . . . ?
C6A N3A C7A C11A -149.8(4) . . . 3_657 ?
C11A C7A C8A C11A 0.5(7) 3_657 . . . ?
N3A C7A C8A C11A 177.1(4) . . . . ?
C7A C8A C11A C7A -0.5(7) . . . 3_657 ?
C2B N1B C1B C4B 1.6(5) . . . . ?
Hg1 N1B C1B C4B -178.9(3) . . . . ?
C1B N1B C2B C3B -1.3(5) . . . . ?
Hg1 N1B C2B C3B 179.3(2) . . . . ?
N1B C2B C3B C5B -0.2(5) . . . . ?
N1B C1B C4B C5B -0.5(5) . . . . ?
C2B C3B C5B N2B -178.0(3) . . . . ?
C2B C3B C5B C4B 1.4(5) . . . . ?
C1B C4B C5B N2B 178.4(3) . . . . ?
C1B C4B C5B C3B -1.1(5) . . . . ?
C3B C5B N2B C6B 8.3(5) . . . . ?
C4B C5B N2B C6B -171.2(3) . . . . ?
C5B N2B C6B O8B -6.9(5) . . . . ?
C5B N2B C6B N3B 173.3(3) . . . . ?
O8B C6B N3B C7B 5.4(6) . . . . ?
N2B C6B N3B C7B -174.8(3) . . . . ?
C6B N3B C7B C9B 152.1(4) . . . . ?
C6B N3B C7B C8B -29.3(5) . . . . ?
C9B C7B C8B C9B 0.1(6) . . . 3_556 ?
N3B C7B C8B C9B -178.5(3) . . . 3_556 ?
C8B C7B C9B C8B -0.1(6) . . . 3_556 ?
N3B C7B C9B C8B 178.5(3) . . . 3_556 ?

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
N2A H2AA O1E^a 0.88 1.94 2.720(9) 147.4 . yes
N2A H2AA O2E^b 0.88 2.03 2.880(7) 162.2 . yes
N3A H3AA O1E^a 0.88 2.00 2.786(9) 148.6 . yes
N3A H3AA O2E^b 0.88 2.19 3.012(7) 154.3 . yes
C8A H8A O1A 0.95 2.42 2.918(4) 112.7 . yes
N2B H2BA O1D 0.88 2.03 2.835(4) 152.1 . yes
N3B H3BA O1D 0.88 1.98 2.802(4) 155.6 . yes

_refine_diff_density_max         0.869
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2201711'
loop_
_audit_author_name
_audit_author_address
'Maciej Kubicki'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2022-08-16 deposited with the CCDC.	2024-06-21 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         ?
_chemical_formula_sum            'C26 H40 Hg I2 N6 O6 S4'
_chemical_formula_weight         1115.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   5.55696(9)
_cell_length_b                   33.2718(6)
_cell_length_c                   22.0194(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.9947(15)
_cell_angle_gamma                90
_cell_volume                     4055.71(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    11958
_cell_measurement_theta_min      3.6760
_cell_measurement_theta_max      27.5220

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    5.565
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.56276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            22967
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.581
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7159
_reflns_number_gt                6382
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.373 0.000 0.500 151.6 34.0 ?
2 -0.003 0.500 0.000 151.6 34.0 ?

_smtbx_masks_special_details     ?


_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+57.6508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7159
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg -0.86774(6) 0.86811(2) 0.71425(2) 0.01659(12) Uani 1 1 d . . . . .
I1 I -1.15440(11) 0.87101(2) 0.61023(3) 0.02314(17) Uani 1 1 d . . . . .
I2 I -0.87976(11) 0.86320(2) 0.83609(3) 0.02374(17) Uani 1 1 d . . . . .
N1 N -0.6118(13) 0.8136(2) 0.6982(4) 0.0144(16) Uani 1 1 d . . . . .
C1 C -0.6412(16) 0.7915(3) 0.6477(4) 0.019(2) Uani 1 1 d . . . . .
H1 H -0.773834 0.797439 0.618939 0.023 Uiso 1 1 calc R U . . .
C2 C -0.4203(15) 0.8055(3) 0.7381(5) 0.018(2) Uani 1 1 d . . . . .
H2 H -0.398519 0.821120 0.774214 0.021 Uiso 1 1 calc R U . . .
C3 C -0.2527(16) 0.7755(3) 0.7294(4) 0.0143(19) Uani 1 1 d . . . . .
H3 H -0.116762 0.771414 0.758051 0.017 Uiso 1 1 calc R U . . .
C4 C -0.4872(16) 0.7601(3) 0.6349(5) 0.019(2) Uani 1 1 d . . . . .
H4 H -0.514238 0.744929 0.598456 0.023 Uiso 1 1 calc R U . . .
C5 C -0.2896(15) 0.7516(3) 0.6779(4) 0.0140(19) Uani 1 1 d . . . . .
N2 N -0.1418(13) 0.7195(2) 0.6643(4) 0.0180(17) Uani 1 1 d . . . . .
H2A H -0.171828 0.708330 0.628187 0.022 Uiso 1 1 calc R U . . .
C6 C 0.0460(17) 0.7035(3) 0.7015(5) 0.021(2) Uani 1 1 d . . . . .
O1 O 0.1206(12) 0.7179(2) 0.7509(3) 0.0262(16) Uani 1 1 d . . . . .
N3 N 0.1347(14) 0.6697(2) 0.6769(4) 0.0229(19) Uani 1 1 d . . . . .
H3A H 0.072009 0.662410 0.640507 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3227(16) 0.6452(3) 0.7058(5) 0.019(2) Uani 1 1 d . . . . .
C8 C 0.3265(17) 0.6050(3) 0.6913(5) 0.023(2) Uani 1 1 d . . . . .
H8 H 0.203535 0.594061 0.663388 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5086(17) 0.6612(3) 0.7444(5) 0.024(2) Uani 1 1 d . . . . .
H9 H 0.508850 0.689149 0.753343 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6921(17) 0.6375(3) 0.7700(5) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.816619 0.648765 0.797140 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5127(18) 0.5797(3) 0.7176(5) 0.026(2) Uani 1 1 d . . . . .
H11 H 0.511653 0.551724 0.709035 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6934(16) 0.5962(3) 0.7555(4) 0.020(2) Uani 1 1 d . . . . .
N4 N 0.8825(15) 0.5726(2) 0.7862(4) 0.025(2) Uani 1 1 d . . . . .
H4A H 0.951723 0.582380 0.820488 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9654(17) 0.5368(3) 0.7678(5) 0.019(2) Uani 1 1 d . . . . .
O2 O 0.8837(12) 0.5179(2) 0.7232(4) 0.0317(18) Uani 1 1 d . . . . .
N5 N 1.1603(14) 0.5234(2) 0.8073(4) 0.0234(19) Uani 1 1 d . . . . .
H5 H 1.198096 0.538135 0.839972 0.028 Uiso 1 1 calc R U . . .
C14 C 1.2992(16) 0.4896(3) 0.8006(5) 0.021(2) Uani 1 1 d . . . . .
C15 C 1.2522(16) 0.4597(3) 0.7578(5) 0.019(2) Uani 1 1 d . . . . .
H15 H 1.110866 0.460885 0.730332 0.023 Uiso 1 1 calc R U . . .
C16 C 1.5047(17) 0.4845(3) 0.8423(6) 0.031(3) Uani 1 1 d . . . . .
H16 H 1.542443 0.503763 0.873541 0.037 Uiso 1 1 calc R U . . .
C17 C 1.6503(18) 0.4512(3) 0.8370(6) 0.033(3) Uani 1 1 d . . . . .
H17 H 1.788527 0.448321 0.865255 0.040 Uiso 1 1 calc R U . . .
C18 C 1.4107(16) 0.4281(3) 0.7551(5) 0.025(2) Uani 1 1 d . . . . .
H18 H 1.380715 0.408660 0.723787 0.030 Uiso 1 1 calc R U . . .
N6 N 1.6078(13) 0.4235(2) 0.7953(4) 0.0176(17) Uani 1 1 d . . . . .
S1A S 0.3894(5) 0.62655(8) 0.90816(14) 0.0302(6) Uani 1 1 d . . . . .
O1A O 0.2257(14) 0.5930(2) 0.8842(4) 0.0360(19) Uani 1 1 d . . . . .
C1A C 0.225(3) 0.6713(6) 0.8838(9) 0.077(5) Uani 1 1 d . . . . .
H1AA H 0.228181 0.674500 0.839594 0.116 Uiso 1 1 calc R U . . .
H1AB H 0.300451 0.694742 0.904558 0.116 Uiso 1 1 calc R U . . .
H1AC H 0.057374 0.668949 0.893873 0.116 Uiso 1 1 calc R U . . .
C2A C 0.330(3) 0.6331(5) 0.9843(7) 0.061(4) Uani 1 1 d . . . . .
H2AA H 0.156934 0.638249 0.986285 0.092 Uiso 1 1 calc R U . . .
H2AB H 0.423035 0.655948 1.001688 0.092 Uiso 1 1 calc R U . . .
H2AC H 0.375634 0.608714 1.007439 0.092 Uiso 1 1 calc R U . . .
S1B S -1.2622(6) 0.77123(10) 0.45453(15) 0.0404(7) Uani 1 1 d . . . . .
O1B O -1.5028(14) 0.7576(3) 0.4710(5) 0.049(2) Uani 1 1 d . . . . .
C1B C -1.052(2) 0.7555(5) 0.5132(7) 0.052(4) Uani 1 1 d . . . . .
H1BA H -1.067521 0.726440 0.518976 0.077 Uiso 1 1 calc R U . . .
H1BB H -1.083075 0.769430 0.550992 0.077 Uiso 1 1 calc R U . . .
H1BC H -0.889014 0.761816 0.502631 0.077 Uiso 1 1 calc R U . . .
C2B C -1.177(4) 0.7381(7) 0.3981(10) 0.125(10) Uani 1 1 d . . . . .
H2BA H -1.296481 0.739220 0.362688 0.187 Uiso 1 1 calc R U . . .
H2BB H -1.168294 0.710690 0.414342 0.187 Uiso 1 1 calc R U . . .
H2BC H -1.018321 0.745982 0.385749 0.187 Uiso 1 1 calc R U . . .
S1C S -0.3677(5) 0.62859(8) 0.54704(13) 0.0270(6) Uani 1 1 d . . . . .
O1C O -0.1886(12) 0.6601(2) 0.5707(4) 0.0318(18) Uani 1 1 d . . . . .
C1C C -0.6305(18) 0.6564(4) 0.5186(6) 0.041(3) Uani 1 1 d . . . . .
H1CA H -0.585162 0.676368 0.488915 0.061 Uiso 1 1 calc R U . . .
H1CB H -0.699142 0.670129 0.552533 0.061 Uiso 1 1 calc R U . . .
H1CC H -0.750631 0.637975 0.498923 0.061 Uiso 1 1 calc R U . . .
C2C C -0.271(2) 0.6131(3) 0.4758(5) 0.031(3) Uani 1 1 d . . . . .
H2CB H -0.251478 0.636699 0.450122 0.047 Uiso 1 1 calc R U . . .
H2CA H -0.392374 0.595069 0.455428 0.047 Uiso 1 1 calc R U . . .
H2CC H -0.116653 0.598884 0.482554 0.047 Uiso 1 1 calc R U . . .
S1D S -0.8068(4) 0.52928(8) 0.41652(13) 0.0267(6) Uani 1 1 d . . . . .
O1D O -0.7502(13) 0.5503(2) 0.4769(4) 0.0323(18) Uani 1 1 d . . . . .
C1D C -0.814(2) 0.4768(3) 0.4315(5) 0.032(3) Uani 1 1 d . . . . .
H1DA H -0.963506 0.469992 0.449567 0.048 Uiso 1 1 calc R U . . .
H1DB H -0.674864 0.469442 0.459844 0.048 Uiso 1 1 calc R U . . .
H1DC H -0.806407 0.461895 0.393248 0.048 Uiso 1 1 calc R U . . .
C2D C -0.535(2) 0.5287(4) 0.3804(6) 0.036(3) Uani 1 1 d . . . . .
H2DA H -0.408400 0.515309 0.406834 0.054 Uiso 1 1 calc R U . . .
H2DB H -0.485109 0.556369 0.372578 0.054 Uiso 1 1 calc R U . . .
H2DC H -0.560046 0.514149 0.341651 0.054 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 2.349(7) . ?
Hg1 N6 2.363(7) 2_656 ?
Hg1 I1 2.6753(7) . ?
Hg1 I2 2.6945(8) . ?
N1 C1 1.331(12) . ?
N1 C2 1.347(12) . ?
C1 C4 1.394(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(13) . ?
C2 H2 0.9500 . ?
C3 C5 1.386(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(13) . ?
C4 H4 0.9500 . ?
C5 N2 1.396(11) . ?
N2 C6 1.377(12) . ?
N2 H2A 0.8800 . ?
C6 O1 1.229(12) . ?
C6 N3 1.358(12) . ?
N3 C7 1.431(12) . ?
N3 H3A 0.8800 . ?
C7 C8 1.377(13) . ?
C7 C9 1.386(14) . ?
C8 C11 1.418(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(14) . ?
C9 H9 0.9500 . ?
C10 C12 1.413(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.363(14) . ?
C11 H11 0.9500 . ?
C12 N4 1.433(12) . ?
N4 C13 1.350(12) . ?
N4 H4A 0.8800 . ?
C13 O2 1.219(12) . ?
C13 N5 1.403(12) . ?
N5 C14 1.380(12) . ?
N5 H5 0.8800 . ?
C14 C15 1.379(14) . ?
C14 C16 1.412(14) . ?
C15 C18 1.376(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(14) . ?
C16 H16 0.9500 . ?
C17 N6 1.309(13) . ?
C17 H17 0.9500 . ?
C18 N6 1.354(13) . ?
C18 H18 0.9500 . ?
S1A O1A 1.507(8) . ?
S1A C2A 1.750(16) . ?
S1A C1A 1.804(18) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
S1B O1B 1.487(9) . ?
S1B C1B 1.743(13) . ?
S1B C2B 1.756(17) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
S1C O1C 1.507(8) . ?
S1C C2C 1.778(11) . ?
S1C C1C 1.795(12) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CA 0.9800 . ?
C2C H2CC 0.9800 . ?
S1D O1D 1.511(8) . ?
S1D C2D 1.769(10) . ?
S1D C1D 1.780(11) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Hg1 N6 101.9(3) . 2_656 ?
N1 Hg1 I1 102.84(19) . . ?
N6 Hg1 I1 102.6(2) 2_656 . ?
N1 Hg1 I2 99.84(19) . . ?
N6 Hg1 I2 101.8(2) 2_656 . ?
I1 Hg1 I2 142.19(2) . . ?
C1 N1 C2 117.7(8) . . ?
C1 N1 Hg1 121.3(6) . . ?
C2 N1 Hg1 120.8(6) . . ?
N1 C1 C4 123.4(9) . . ?
N1 C1 H1 118.3 . . ?
C4 C1 H1 118.3 . . ?
N1 C2 C3 123.8(9) . . ?
N1 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C5 C3 C2 118.0(8) . . ?
C5 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C1 C4 C5 118.0(9) . . ?
C1 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C3 C5 N2 124.4(8) . . ?
C3 C5 C4 119.0(8) . . ?
N2 C5 C4 116.6(8) . . ?
C6 N2 C5 126.8(8) . . ?
C6 N2 H2A 116.6 . . ?
C5 N2 H2A 116.6 . . ?
O1 C6 N3 124.8(9) . . ?
O1 C6 N2 123.8(9) . . ?
N3 C6 N2 111.5(9) . . ?
C6 N3 C7 124.8(9) . . ?
C6 N3 H3A 117.6 . . ?
C7 N3 H3A 117.6 . . ?
C8 C7 C9 119.4(9) . . ?
C8 C7 N3 118.5(9) . . ?
C9 C7 N3 122.0(9) . . ?
C7 C8 C11 120.4(9) . . ?
C7 C8 H8 119.8 . . ?
C11 C8 H8 119.8 . . ?
C10 C9 C7 121.3(9) . . ?
C10 C9 H9 119.3 . . ?
C7 C9 H9 119.3 . . ?
C9 C10 C12 119.0(10) . . ?
C9 C10 H10 120.5 . . ?
C12 C10 H10 120.5 . . ?
C12 C11 C8 119.0(9) . . ?
C12 C11 H11 120.5 . . ?
C8 C11 H11 120.5 . . ?
C11 C12 C10 120.8(9) . . ?
C11 C12 N4 122.6(9) . . ?
C10 C12 N4 116.4(9) . . ?
C13 N4 C12 126.6(9) . . ?
C13 N4 H4A 116.7 . . ?
C12 N4 H4A 116.7 . . ?
O2 C13 N4 125.6(9) . . ?
O2 C13 N5 123.3(8) . . ?
N4 C13 N5 111.0(9) . . ?
C14 N5 C13 127.0(9) . . ?
C14 N5 H5 116.5 . . ?
C13 N5 H5 116.5 . . ?
C15 C14 N5 126.0(9) . . ?
C15 C14 C16 116.9(9) . . ?
N5 C14 C16 117.1(9) . . ?
C18 C15 C14 119.8(9) . . ?
C18 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C14 119.2(11) . . ?
C17 C16 H16 120.4 . . ?
C14 C16 H16 120.4 . . ?
N6 C17 C16 123.5(10) . . ?
N6 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
N6 C18 C15 122.8(10) . . ?
N6 C18 H18 118.6 . . ?
C15 C18 H18 118.6 . . ?
C17 N6 C18 117.7(8) . . ?
C17 N6 Hg1 122.5(7) . 2_646 ?
C18 N6 Hg1 119.7(7) . 2_646 ?
O1A S1A C2A 105.6(6) . . ?
O1A S1A C1A 103.5(7) . . ?
C2A S1A C1A 92.8(8) . . ?
S1A C1A H1AA 109.5 . . ?
S1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
S1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
S1A C2A H2AA 109.5 . . ?
S1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
S1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
O1B S1B C1B 106.5(6) . . ?
O1B S1B C2B 106.6(9) . . ?
C1B S1B C2B 97.6(11) . . ?
S1B C1B H1BA 109.5 . . ?
S1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
S1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
S1B C2B H2BA 109.5 . . ?
S1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
S1B C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
O1C S1C C2C 105.4(5) . . ?
O1C S1C C1C 104.7(5) . . ?
C2C S1C C1C 98.1(6) . . ?
S1C C1C H1CA 109.5 . . ?
S1C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
S1C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
S1C C2C H2CB 109.5 . . ?
S1C C2C H2CA 109.5 . . ?
H2CB C2C H2CA 109.5 . . ?
S1C C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
O1D S1D C2D 106.3(5) . . ?
O1D S1D C1D 107.3(5) . . ?
C2D S1D C1D 96.1(5) . . ?
S1D C1D H1DA 109.5 . . ?
S1D C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
S1D C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
S1D C2D H2DA 109.5 . . ?
S1D C2D H2DB 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
S1D C2D H2DC 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C4 1.3(14) . . . . ?
Hg1 N1 C1 C4 176.9(7) . . . . ?
C1 N1 C2 C3 0.1(14) . . . . ?
Hg1 N1 C2 C3 -175.6(7) . . . . ?
N1 C2 C3 C5 -2.4(14) . . . . ?
N1 C1 C4 C5 -0.2(15) . . . . ?
C2 C3 C5 N2 -177.6(8) . . . . ?
C2 C3 C5 C4 3.4(13) . . . . ?
C1 C4 C5 C3 -2.1(13) . . . . ?
C1 C4 C5 N2 178.7(8) . . . . ?
C3 C5 N2 C6 7.3(15) . . . . ?
C4 C5 N2 C6 -173.7(9) . . . . ?
C5 N2 C6 O1 -6.0(16) . . . . ?
C5 N2 C6 N3 173.3(8) . . . . ?
O1 C6 N3 C7 2.2(16) . . . . ?
N2 C6 N3 C7 -177.0(8) . . . . ?
C6 N3 C7 C8 152.2(10) . . . . ?
C6 N3 C7 C9 -32.4(15) . . . . ?
C9 C7 C8 C11 2.8(15) . . . . ?
N3 C7 C8 C11 178.4(9) . . . . ?
C8 C7 C9 C10 -2.2(15) . . . . ?
N3 C7 C9 C10 -177.6(9) . . . . ?
C7 C9 C10 C12 1.4(15) . . . . ?
C7 C8 C11 C12 -2.8(15) . . . . ?
C8 C11 C12 C10 2.0(15) . . . . ?
C8 C11 C12 N4 177.1(9) . . . . ?
C9 C10 C12 C11 -1.4(15) . . . . ?
C9 C10 C12 N4 -176.8(9) . . . . ?
C11 C12 N4 C13 26.1(15) . . . . ?
C10 C12 N4 C13 -158.5(10) . . . . ?
C12 N4 C13 O2 -3.7(17) . . . . ?
C12 N4 C13 N5 176.9(9) . . . . ?
O2 C13 N5 C14 5.1(16) . . . . ?
N4 C13 N5 C14 -175.4(9) . . . . ?
C13 N5 C14 C15 -9.3(16) . . . . ?
C13 N5 C14 C16 172.6(10) . . . . ?
N5 C14 C15 C18 178.1(10) . . . . ?
C16 C14 C15 C18 -3.8(15) . . . . ?
C15 C14 C16 C17 2.1(16) . . . . ?
N5 C14 C16 C17 -179.6(10) . . . . ?
C14 C16 C17 N6 -0.4(19) . . . . ?
C14 C15 C18 N6 3.9(16) . . . . ?
C16 C17 N6 C18 0.3(17) . . . . ?
C16 C17 N6 Hg1 177.9(9) . . . 2_646 ?
C15 C18 N6 C17 -2.0(15) . . . . ?
C15 C18 N6 Hg1 -179.7(7) . . . 2_646 ?

_refine_diff_density_max         2.668
_refine_diff_density_min         -2.059
_refine_diff_density_rms         0.215



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2201710'
loop_
_audit_author_name
_audit_author_address
'Maciej Kubicki'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2022-08-16 deposited with the CCDC.	2024-06-21 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         'C18 H16 Br2 Hg N6 O2, 3(C2 H6 O S)'
_chemical_formula_sum            'C24 H34 Br2 Hg N6 O5 S3'
_chemical_formula_weight         943.16

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'
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   27.8834(12)
_cell_length_b                   5.3776(2)
_cell_length_c                   26.0063(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.308(4)
_cell_angle_gamma                90
_cell_volume                     3794.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      3.8390
_cell_measurement_theta_max      28.1260

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    6.364
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.61900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            25882
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.471
_diffrn_reflns_theta_max         28.598
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8242
_reflns_number_gt                6721
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.288 -0.790 0.485 155.8 40.3 ?
2 0.288 -0.649 -0.015 155.8 40.2 ?
3 0.712 -0.684 0.515 155.8 44.4 ?
4 0.712 -0.505 0.015 155.8 44.5 ?

_smtbx_masks_special_details     ?


_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+6.1397P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8242
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_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
Hg1 Hg 0.73844(2) 0.89263(3) 0.26636(2) 0.02759(7) Uani 1 1 d . . . . .
Br1 Br 0.79164(2) 0.94276(10) 0.20061(2) 0.03562(13) Uani 1 1 d . . . . .
Br2 Br 0.68953(2) 1.13198(9) 0.32003(2) 0.03676(13) Uani 1 1 d . . . . .
N1A N 0.78381(14) 0.6177(6) 0.32724(15) 0.0246(8) Uani 1 1 d . . . . .
C1A C 0.69027(19) 0.4435(9) 0.18693(19) 0.0316(11) Uani 1 1 d . . . . .
H1A H 0.723529 0.432054 0.183976 0.038 Uiso 1 1 calc R U . . .
C2A C 0.6322(2) 0.6400(9) 0.2201(2) 0.0372(12) Uani 1 1 d . . . . .
H2A H 0.623076 0.769277 0.240876 0.045 Uiso 1 1 calc R U . . .
C3A C 0.5964(2) 0.4739(10) 0.1954(2) 0.0432(13) Uani 1 1 d . . . . .
H3A H 0.563585 0.488733 0.199749 0.052 Uiso 1 1 calc R U . . .
C4A C 0.65709(19) 0.2681(9) 0.1605(2) 0.0353(12) Uani 1 1 d . . . . .
H4A H 0.667460 0.139677 0.140457 0.042 Uiso 1 1 calc R U . . .
C5A C 0.60868(19) 0.2850(9) 0.1642(2) 0.0377(12) Uani 1 1 d . . . . .
N2A N 0.86456(15) 0.1213(7) 0.43716(15) 0.0288(9) Uani 1 1 d . . . . .
H2AA H 0.858703 0.133260 0.468902 0.035 Uiso 1 1 calc R U . . .
C6A C 0.5731(2) -0.0476(10) 0.1006(2) 0.0464(15) Uani 1 1 d . . . . .
O1A O 0.90880(13) -0.1041(6) 0.38912(12) 0.0297(8) Uani 1 1 d . . . . .
N3A N 0.92155(16) -0.1605(8) 0.47837(15) 0.0334(10) Uani 1 1 d . . . . .
H3AA H 0.909943 -0.117511 0.505826 0.040 Uiso 1 1 calc R U . . .
C7A C 0.5159(2) -0.3268(10) 0.0403(3) 0.0523(17) Uani 1 1 d . . . . .
C8A C 0.4675(2) -0.3359(12) 0.0113(3) 0.071(2) Uani 1 1 d . . . . .
H8A H 0.444507 -0.219719 0.019086 0.085 Uiso 1 1 calc R U . . .
C11A C 0.4514(2) -0.5063(11) -0.0284(3) 0.0593(19) Uani 1 1 d . . . . .
H11A H 0.417904 -0.507755 -0.047357 0.071 Uiso 1 1 calc R U . . .
N1B N 0.67846(15) 0.6268(7) 0.21615(16) 0.0303(9) Uani 1 1 d . . . . .
C1B C 0.81073(17) 0.4372(8) 0.31207(17) 0.0240(10) Uani 1 1 d . . . . .
H1B H 0.810811 0.426849 0.275626 0.029 Uiso 1 1 calc R U . . .
C2B C 0.78334(18) 0.6243(9) 0.37893(18) 0.0305(11) Uani 1 1 d . . . . .
H2B H 0.763522 0.746125 0.390543 0.037 Uiso 1 1 calc R U . . .
C3B C 0.80985(18) 0.4651(9) 0.41531(18) 0.0312(11) Uani 1 1 d . . . . .
H3B H 0.809073 0.480737 0.451499 0.037 Uiso 1 1 calc R U . . .
C4B C 0.83804(16) 0.2671(8) 0.34545(17) 0.0221(9) Uani 1 1 d . . . . .
H4B H 0.856532 0.143553 0.332415 0.027 Uiso 1 1 calc R U . . .
C5B C 0.83821(16) 0.2785(8) 0.39940(17) 0.0236(9) Uani 1 1 d . . . . .
N2B N 0.57143(17) 0.1249(8) 0.1397(2) 0.0508(14) Uani 1 1 d . . . . .
H2BA H 0.543624 0.133737 0.150167 0.061 Uiso 1 1 calc R U . . .
C6B C 0.89963(17) -0.0557(8) 0.43107(17) 0.0243(10) Uani 1 1 d . . . . .
O1B O 0.60920(15) -0.0931(7) 0.08500(17) 0.0490(11) Uani 1 1 d . . . . .
N3B N 0.52813(18) -0.1552(9) 0.0826(2) 0.0600(16) Uani 1 1 d . . . . .
H3BA H 0.504695 -0.114445 0.098615 0.072 Uiso 1 1 calc R U . . .
C7B C 0.96081(18) -0.3304(9) 0.48754(18) 0.0282(10) Uani 1 1 d . . . . .
C8B C 0.9696(2) -0.4964(10) 0.44962(19) 0.0366(12) Uani 1 1 d . . . . .
H8B H 0.948731 -0.496667 0.415117 0.044 Uiso 1 1 calc R U . . .
C9B C 0.9915(2) -0.3400(10) 0.53771(19) 0.0384(13) Uani 1 1 d . . . . .
H9B H 0.985536 -0.230230 0.564151 0.046 Uiso 1 1 calc R U . . .
S1E S 0.43361(17) 0.1741(16) 0.1719(2) 0.072(3) Uani 0.494(12) 1 d . . P A 2
S2E S 0.42916(15) 0.3134(12) 0.1379(4) 0.084(3) Uani 0.506(12) 1 d . . P A 1
O1E O 0.4747(2) 0.0800(15) 0.1530(4) 0.175(4) Uani 1 1 d . . . . .
C1E C 0.4454(5) 0.463(2) 0.1861(12) 0.362(18) Uani 1 1 d . . . . .
H1EA H 0.461332 0.615573 0.178029 0.543 Uiso 0.506(12) 1 d R U P A 1
H1EB H 0.468813 0.365516 0.212313 0.543 Uiso 0.506(12) 1 d R U P A 1
H1EC H 0.416736 0.505149 0.200192 0.543 Uiso 0.506(12) 1 d R U P A 1
H1EE H 0.457891 0.478645 0.224347 0.543 Uiso 0.494(12) 1 d R U P A 2
H1ED H 0.415176 0.560960 0.174937 0.543 Uiso 0.494(12) 1 d R U P A 2
H1EF H 0.470258 0.523477 0.167949 0.543 Uiso 0.494(12) 1 d R U P A 2
C2E C 0.3813(3) 0.1068(14) 0.1295(5) 0.109(4) Uani 1 1 d . . . . .
H2EA H 0.379765 0.009635 0.097290 0.163 Uiso 0.506(12) 1 d R U P A 1
H2EB H 0.350335 0.197727 0.126511 0.163 Uiso 0.506(12) 1 d R U P A 1
H2EC H 0.386433 -0.005386 0.159999 0.163 Uiso 0.506(12) 1 d R U P A 1
H2ED H 0.379989 0.193669 0.096097 0.163 Uiso 0.494(12) 1 d R U P A 2
H2EE H 0.353533 0.159666 0.144114 0.163 Uiso 0.494(12) 1 d R U P A 2
H2EF H 0.379397 -0.073044 0.123240 0.163 Uiso 0.494(12) 1 d R U P A 2
S1D S 0.89460(7) 0.2449(4) 0.59640(6) 0.0691(6) Uani 1 1 d . . . . .
O1D O 0.87503(18) 0.0884(8) 0.54813(14) 0.0589(13) Uani 1 1 d . . . . .
C1D C 0.8742(2) 0.1079(10) 0.6483(2) 0.0458(14) Uani 1 1 d . . . . .
H1DA H 0.839097 0.066909 0.636538 0.069 Uiso 1 1 d R U . . .
H1DB H 0.878883 0.224177 0.678074 0.069 Uiso 1 1 d R U . . .
H1DC H 0.893022 -0.044261 0.659473 0.069 Uiso 1 1 d R U . . .
C2D C 0.8556(5) 0.5051(14) 0.5866(3) 0.162(6) Uani 1 1 d . . . . .
H2DC H 0.821190 0.449917 0.576415 0.242 Uiso 1 1 d R U . . .
H2DA H 0.863003 0.609148 0.558464 0.242 Uiso 1 1 d R U . . .
H2DB H 0.860734 0.601471 0.619375 0.242 Uiso 1 1 d R U . . .
S1C S 0.93284(4) 0.5461(2) 0.76919(5) 0.0273(3) Uani 1 1 d . . . . .
O1C O 0.94462(14) 0.5347(6) 0.71525(13) 0.0364(8) Uani 1 1 d . . . . .
C1C C 0.99063(17) 0.5279(10) 0.81630(18) 0.0316(11) Uani 1 1 d . . . . .
H1CA H 1.004700 0.361561 0.815196 0.047 Uiso 1 1 d R U . . .
H1CB H 0.985593 0.560007 0.851777 0.047 Uiso 1 1 d R U . . .
H1CC H 1.013277 0.652326 0.807739 0.047 Uiso 1 1 d R U . . .
C2C C 0.9207(2) 0.8647(9) 0.78012(19) 0.0348(12) Uani 1 1 d . . . . .
H2CA H 0.948013 0.967172 0.774160 0.052 Uiso 1 1 d R U . . .
H2CB H 0.917476 0.886668 0.816568 0.052 Uiso 1 1 d R U . . .
H2CC H 0.890073 0.915499 0.755641 0.052 Uiso 1 1 d 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 N1A 2.317(4) . ?
Hg1 N1B 2.354(4) . ?
Hg1 Br2 2.5181(5) . ?
Hg1 Br1 2.5228(6) . ?
N1A C1B 1.341(6) . ?
N1A C2B 1.348(6) . ?
C1A N1B 1.332(6) . ?
C1A C4A 1.387(7) . ?
C1A H1A 0.9500 . ?
C2A N1B 1.320(7) . ?
C2A C3A 1.382(7) . ?
C2A H2A 0.9500 . ?
C3A C5A 1.391(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.378(7) . ?
C4A H4A 0.9500 . ?
C5A N2B 1.386(6) . ?
N2A C5B 1.374(5) . ?
N2A C6B 1.399(6) . ?
N2A H2AA 0.8800 . ?
C6A O1B 1.193(7) . ?
C6A N3B 1.363(7) . ?
C6A N2B 1.386(7) . ?
O1A C6B 1.205(5) . ?
N3A C6B 1.363(6) . ?
N3A C7B 1.404(6) . ?
N3A H3AA 0.8800 . ?
C7A C11A 1.366(9) 3_645 ?
C7A C8A 1.387(8) . ?
C7A N3B 1.415(7) . ?
C8A C11A 1.376(8) . ?
C8A H8A 0.9500 . ?
C11A H11A 0.9500 . ?
C1B C4B 1.366(6) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.361(6) . ?
C2B H2B 0.9500 . ?
C3B C5B 1.398(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.403(6) . ?
C4B H4B 0.9500 . ?
N2B H2BA 0.8800 . ?
N3B H3BA 0.8800 . ?
C7B C9B 1.387(6) . ?
C7B C8B 1.392(7) . ?
C8B C9B 1.377(7) 3_746 ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
S1E O1E 1.439(7) . ?
S1E C1E 1.611(13) . ?
S1E C2E 1.653(10) . ?
S2E C1E 1.47(2) . ?
S2E C2E 1.711(11) . ?
S2E O1E 1.765(10) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1E H1EE 0.9800 . ?
C1E H1ED 0.9800 . ?
C1E H1EF 0.9800 . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C2E H2EC 0.9800 . ?
C2E H2ED 0.9800 . ?
C2E H2EE 0.9800 . ?
C2E H2EF 0.9800 . ?
S1D O1D 1.506(4) . ?
S1D C1D 1.745(6) . ?
S1D C2D 1.755(10) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C2D H2DC 0.9800 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
S1C O1C 1.514(3) . ?
S1C C2C 1.782(5) . ?
S1C C1C 1.788(5) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Hg1 N1B 101.43(13) . . ?
N1A Hg1 Br2 103.15(10) . . ?
N1B Hg1 Br2 102.21(11) . . ?
N1A Hg1 Br1 102.56(10) . . ?
N1B Hg1 Br1 98.19(11) . . ?
Br2 Hg1 Br1 143.036(18) . . ?
C1B N1A C2B 116.6(4) . . ?
C1B N1A Hg1 121.0(3) . . ?
C2B N1A Hg1 122.4(3) . . ?
N1B C1A C4A 124.2(5) . . ?
N1B C1A H1A 117.9 . . ?
C4A C1A H1A 117.9 . . ?
N1B C2A C3A 122.9(5) . . ?
N1B C2A H2A 118.5 . . ?
C3A C2A H2A 118.5 . . ?
C2A C3A C5A 119.6(5) . . ?
C2A C3A H3A 120.2 . . ?
C5A C3A H3A 120.2 . . ?
C5A C4A C1A 118.2(5) . . ?
C5A C4A H4A 120.9 . . ?
C1A C4A H4A 120.9 . . ?
C4A C5A N2B 124.7(5) . . ?
C4A C5A C3A 117.8(5) . . ?
N2B C5A C3A 117.6(5) . . ?
C5B N2A C6B 127.6(4) . . ?
C5B N2A H2AA 116.2 . . ?
C6B N2A H2AA 116.2 . . ?
O1B C6A N3B 125.3(6) . . ?
O1B C6A N2B 124.1(5) . . ?
N3B C6A N2B 110.6(6) . . ?
C6B N3A C7B 126.3(4) . . ?
C6B N3A H3AA 116.8 . . ?
C7B N3A H3AA 116.8 . . ?
C11A C7A C8A 118.0(6) 3_645 . ?
C11A C7A N3B 123.3(5) 3_645 . ?
C8A C7A N3B 118.5(6) . . ?
C11A C8A C7A 122.8(6) . . ?
C11A C8A H8A 118.6 . . ?
C7A C8A H8A 118.6 . . ?
C7A C11A C8A 119.2(5) 3_645 . ?
C7A C11A H11A 120.4 3_645 . ?
C8A C11A H11A 120.4 . . ?
C2A N1B C1A 117.3(4) . . ?
C2A N1B Hg1 120.5(3) . . ?
C1A N1B Hg1 121.9(3) . . ?
N1A C1B C4B 124.5(4) . . ?
N1A C1B H1B 117.8 . . ?
C4B C1B H1B 117.8 . . ?
N1A C2B C3B 123.3(4) . . ?
N1A C2B H2B 118.4 . . ?
C3B C2B H2B 118.4 . . ?
C2B C3B C5B 120.0(4) . . ?
C2B C3B H3B 120.0 . . ?
C5B C3B H3B 120.0 . . ?
C1B C4B C5B 118.6(4) . . ?
C1B C4B H4B 120.7 . . ?
C5B C4B H4B 120.7 . . ?
N2A C5B C3B 118.4(4) . . ?
N2A C5B C4B 124.5(4) . . ?
C3B C5B C4B 117.1(4) . . ?
C5A N2B C6A 127.2(5) . . ?
C5A N2B H2BA 116.4 . . ?
C6A N2B H2BA 116.4 . . ?
O1A C6B N3A 125.7(4) . . ?
O1A C6B N2A 123.3(4) . . ?
N3A C6B N2A 111.0(4) . . ?
C6A N3B C7A 125.6(6) . . ?
C6A N3B H3BA 117.2 . . ?
C7A N3B H3BA 117.2 . . ?
C9B C7B C8B 118.1(4) . . ?
C9B C7B N3A 118.2(4) . . ?
C8B C7B N3A 123.6(4) . . ?
C9B C8B C7B 119.8(4) 3_746 . ?
C9B C8B H8B 120.1 3_746 . ?
C7B C8B H8B 120.1 . . ?
C8B C9B C7B 122.1(4) 3_746 . ?
C8B C9B H9B 119.0 3_746 . ?
C7B C9B H9B 119.0 . . ?
O1E S1E C1E 106.3(7) . . ?
O1E S1E C2E 110.2(5) . . ?
C1E S1E C2E 117.7(10) . . ?
C1E S2E C2E 122.8(10) . . ?
C1E S2E O1E 97.7(7) . . ?
C2E S2E O1E 93.8(5) . . ?
S2E C1E H1EA 110.0 . . ?
S2E C1E H1EB 109.1 . . ?
H1EA C1E H1EB 109.5 . . ?
S2E C1E H1EC 109.3 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
S1E C1E H1EE 108.8 . . ?
S1E C1E H1ED 109.6 . . ?
H1EE C1E H1ED 109.5 . . ?
S1E C1E H1EF 109.9 . . ?
H1EE C1E H1EF 109.5 . . ?
H1ED C1E H1EF 109.5 . . ?
S2E C2E H2EA 109.5 . . ?
S2E C2E H2EB 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
S2E C2E H2EC 109.4 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
S1E C2E H2ED 109.5 . . ?
S1E C2E H2EE 109.4 . . ?
H2ED C2E H2EE 109.5 . . ?
S1E C2E H2EF 109.5 . . ?
H2ED C2E H2EF 109.5 . . ?
H2EE C2E H2EF 109.5 . . ?
O1D S1D C1D 106.8(3) . . ?
O1D S1D C2D 103.3(3) . . ?
C1D S1D C2D 98.5(4) . . ?
S1D C1D H1DA 109.5 . . ?
S1D C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
S1D C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
S1D C2D H2DC 109.5 . . ?
S1D C2D H2DA 109.5 . . ?
H2DC C2D H2DA 109.5 . . ?
S1D C2D H2DB 109.5 . . ?
H2DC C2D H2DB 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
O1C S1C C2C 106.0(2) . . ?
O1C S1C C1C 106.2(2) . . ?
C2C S1C C1C 96.7(2) . . ?
S1C C1C H1CA 109.5 . . ?
S1C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
S1C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
S1C C2C H2CA 109.5 . . ?
S1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
S1C C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1B C2A C3A C5A -0.9(9) . . . . ?
N1B C1A C4A C5A 0.6(8) . . . . ?
C1A C4A C5A N2B 179.4(5) . . . . ?
C1A C4A C5A C3A -1.6(8) . . . . ?
C2A C3A C5A C4A 1.8(8) . . . . ?
C2A C3A C5A N2B -179.2(5) . . . . ?
C11A C7A C8A C11A 0.5(14) 3_645 . . . ?
N3B C7A C8A C11A -176.1(7) . . . . ?
C7A C8A C11A C7A -0.5(14) . . . 3_645 ?
C3A C2A N1B C1A -0.2(8) . . . . ?
C3A C2A N1B Hg1 -173.8(4) . . . . ?
C4A C1A N1B C2A 0.3(7) . . . . ?
C4A C1A N1B Hg1 173.9(4) . . . . ?
C2B N1A C1B C4B -1.6(7) . . . . ?
Hg1 N1A C1B C4B -179.4(3) . . . . ?
C1B N1A C2B C3B 2.5(7) . . . . ?
Hg1 N1A C2B C3B -179.8(4) . . . . ?
N1A C2B C3B C5B -2.0(8) . . . . ?
N1A C1B C4B C5B 0.3(7) . . . . ?
C6B N2A C5B C3B -171.4(5) . . . . ?
C6B N2A C5B C4B 7.9(8) . . . . ?
C2B C3B C5B N2A 179.9(5) . . . . ?
C2B C3B C5B C4B 0.5(7) . . . . ?
C1B C4B C5B N2A -179.1(4) . . . . ?
C1B C4B C5B C3B 0.3(7) . . . . ?
C4A C5A N2B C6A -12.6(9) . . . . ?
C3A C5A N2B C6A 168.5(5) . . . . ?
O1B C6A N2B C5A 5.4(10) . . . . ?
N3B C6A N2B C5A -174.3(5) . . . . ?
C7B N3A C6B O1A 4.6(8) . . . . ?
C7B N3A C6B N2A -174.9(5) . . . . ?
C5B N2A C6B O1A -5.3(8) . . . . ?
C5B N2A C6B N3A 174.2(4) . . . . ?
O1B C6A N3B C7A -4.2(11) . . . . ?
N2B C6A N3B C7A 175.5(6) . . . . ?
C11A C7A N3B C6A 32.3(11) 3_645 . . . ?
C8A C7A N3B C6A -151.4(7) . . . . ?
C6B N3A C7B C9B 153.5(5) . . . . ?
C6B N3A C7B C8B -29.0(8) . . . . ?
C9B C7B C8B C9B -1.3(9) . . . 3_746 ?
N3A C7B C8B C9B -178.8(5) . . . 3_746 ?
C8B C7B C9B C8B 1.3(10) . . . 3_746 ?
N3A C7B C9B C8B 179.0(5) . . . 3_746 ?

_refine_diff_density_max         1.306
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.131



