# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2068641'
loop_
_audit_author_name
_audit_author_address
'Qi Wu'
;Hubei Normal University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_audit_creation_date             2021-01-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br Hg I2, 2(C2 H6 N0.5)'
_chemical_formula_sum            'C4 H12 Br Hg I2 N'
_chemical_formula_weight         608.45
_chemical_absolute_configuration ?
_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'
N N 0.0061 0.0033 '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           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   8.3711(2)
_cell_length_b                   9.4395(2)
_cell_length_c                   16.1734(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1278.01(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8404
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.8220
_cell_measurement_theta_min      2.1550
_shelx_estimated_absorpt_T_max   0.240
_shelx_estimated_absorpt_T_min   0.167
_exptl_absorpt_coefficient_mu    19.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24323
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.486
_diffrn_reflns_theta_min         2.158
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                2704
_reflns_number_total             4013
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.575
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.330
_refine_ls_abs_structure_details 
;
 Flack x determined using 912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.463(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         4013
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0836
_refine_ls_restrained_S_all      1.088
_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)+(0.1220P)²+8.4251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2316
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C6 = N2-C5 = N2-C4 = N1-C2 = N1-C3 = N1-C1
 1.48 with sigma of 0.01
 C6-C4 = C4-C4_$1
 2.5 with sigma of 0.02
 C5-C6 = C6-C4
 2.5 with sigma of 0.01
3. Rigid bond restraints
 N1, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C5 \\sim C1 \\sim C3 \\sim C4 \\sim C2 \\sim C6: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(N2) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1, N2, C5, C1, C3, C4, C2, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Fixed Sof: H5B(0.5) H5C(0.5) H1A(0.5) H1B(0.5) H1C(0.5) H2B(0.5) H2C(0.5)
 H6B(0.5) H6C(0.5)
7.a Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C2(H2A,
 H2B,H2C), C6(H6A,H6B,H6C)
;
_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
Hg2 Hg 1.000000 0.2636(2) 0.63760(14) 0.0720(6) Uani 1 2 d S T P . .
Hg1 Hg 0.500000 0.1535(2) 0.59165(14) 0.0731(6) Uani 1 2 d S T P . .
I1 I 0.500000 -0.0590(4) 0.4816(2) 0.0783(9) Uani 1 2 d S T P . .
Br2 Br 1.000000 0.2366(4) 0.4744(2) 0.0497(8) Uani 1 2 d S T P . .
I2 I 0.7467(3) 0.1064(3) 0.71067(19) 0.0930(9) Uani 1 1 d . . . . .
Br1 Br 0.500000 0.4222(4) 0.5498(3) 0.0612(10) Uani 1 2 d S T P . .
I3 I 1.000000 0.5053(5) 0.7228(3) 0.0990(12) Uani 1 2 d S T P . .
N1 N 0.500000 0.325(4) 0.284(2) 0.082(8) Uani 1 2 d DS TU P . .
N2 N 1.000000 0.729(4) 0.474(2) 0.092(9) Uani 1 2 d DS TU P . .
C5 C 1.000000 0.817(6) 0.549(2) 0.091(11) Uani 1 2 d DS TU P . .
H5A H 1.000000 0.756769 0.596716 0.136 Uiso 0.5 1 calc R U P A -1
H5B H 1.093636 0.875563 0.549395 0.136 Uiso 0.5 1 calc R U P A -1
H5C H 0.906364 0.875563 0.549395 0.136 Uiso 0.5 1 calc R U P A -1
C1 C 0.500000 0.275(6) 0.197(3) 0.085(11) Uani 1 2 d DS TU P . .
H1A H 0.590689 0.313425 0.168882 0.128 Uiso 0.5 1 calc R U P B -1
H1B H 0.505639 0.173148 0.196350 0.128 Uiso 0.5 1 calc R U P B -1
H1C H 0.403672 0.305213 0.170490 0.128 Uiso 0.5 1 calc R U P B -1
C3 C 0.639(5) 0.266(5) 0.330(3) 0.098(10) Uani 1 1 d D U . . .
H3A H 0.636680 0.299987 0.385677 0.147 Uiso 1 1 calc R U . . .
H3B H 0.633838 0.164892 0.329319 0.147 Uiso 1 1 calc R U . . .
H3C H 0.735806 0.296957 0.303459 0.147 Uiso 1 1 calc R U . . .
C4 C 0.8518(15) 0.646(4) 0.489(2) 0.101(10) Uani 1 1 d D U . . .
H4A H 0.833952 0.581365 0.444479 0.151 Uiso 1 1 calc R U . . .
H4B H 0.863158 0.593794 0.539947 0.151 Uiso 1 1 calc R U . . .
H4C H 0.762608 0.709517 0.493849 0.151 Uiso 1 1 calc R U . . .
C2 C 0.500000 0.478(4) 0.305(5) 0.099(12) Uani 1 2 d DS TU P . .
H2A H 0.500000 0.488662 0.364317 0.149 Uiso 0.5 1 calc R U P C -1
H2B H 0.593636 0.521857 0.282640 0.149 Uiso 0.5 1 calc R U P C -1
H2C H 0.406364 0.521857 0.282640 0.149 Uiso 0.5 1 calc R U P C -1
C6 C 1.000000 0.808(6) 0.394(2) 0.114(13) Uani 1 2 d DS TU P . .
H6A H 1.000000 0.741683 0.349163 0.171 Uiso 0.5 1 calc R U P D -1
H6B H 0.906364 0.866059 0.391317 0.171 Uiso 0.5 1 calc R U P D -1
H6C H 1.093636 0.866059 0.391317 0.171 Uiso 0.5 1 calc R U P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg2 Br2 2.651(4) . ?
Hg2 I2 2.845(3) 4_755 ?
Hg2 I2 2.845(3) . ?
Hg2 I3 2.666(5) . ?
Hg1 I1 2.682(4) . ?
Hg1 I2 2.858(3) . ?
Hg1 I2 2.858(3) 4_655 ?
Hg1 Br1 2.625(4) . ?
N1 C1 1.480(14) . ?
N1 C3 1.481(14) . ?
N1 C3 1.481(14) 4_655 ?
N1 C2 1.486(14) . ?
N2 C5 1.474(14) . ?
N2 C4 1.489(12) . ?
N2 C4 1.489(12) 4_755 ?
N2 C6 1.481(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Hg2 I2 111.32(9) . 4_755 ?
Br2 Hg2 I2 111.32(9) . . ?
Br2 Hg2 I3 126.62(15) . . ?
I2 Hg2 I2 96.36(13) . 4_755 ?
I3 Hg2 I2 103.40(11) . . ?
I3 Hg2 I2 103.40(11) . 4_755 ?
I1 Hg1 I2 109.31(10) . . ?
I1 Hg1 I2 109.31(10) . 4_655 ?
I2 Hg1 I2 92.55(12) . 4_655 ?
Br1 Hg1 I1 123.47(14) . . ?
Br1 Hg1 I2 108.91(10) . . ?
Br1 Hg1 I2 108.91(10) . 4_655 ?
Hg2 I2 Hg1 100.23(9) . . ?
C1 N1 C3 111(3) . 4_655 ?
C1 N1 C3 111(3) . . ?
C1 N1 C2 122(5) . . ?
C3 N1 C3 103(5) 4_655 . ?
C3 N1 C2 104(3) . . ?
C3 N1 C2 104(3) 4_655 . ?
C5 N2 C4 99(2) . . ?
C5 N2 C4 99(2) . 4_755 ?
C5 N2 C6 115.5(15) . . ?
C4 N2 C4 113(2) . 4_755 ?
C6 N2 C4 114.3(11) . . ?
C6 N2 C4 114.3(11) . 4_755 ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2068642'
loop_
_audit_author_name
_audit_author_address
'Qi Wu'
;Hubei Normal University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_audit_creation_date             2021-01-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl0.45 Hg I2.55, 2(C2 H6 N0.5)'
_chemical_formula_sum            'C4 H12 Cl0.45 Hg I2.55 N'
_chemical_formula_weight         614.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'

_cell_length_a                   8.3889(19)
_cell_length_b                   9.4194(17)
_cell_length_c                   16.052(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1268.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2326
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.53
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.388
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3255
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1741 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.4365.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2839
_diffrn_reflns_av_unetI/netI     0.2311
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18336
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.422
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                1355
_reflns_number_total             3303
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.260
_refine_ls_abs_structure_details 
;
 Flack x determined using 375 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.92(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.0932
_refine_ls_restrained_S_all      0.975
_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)+(0.0038P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2195
_refine_ls_wR_factor_ref         0.2576
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Hg1-Cl1
 2.4 with sigma of 0.02
 Cl2-Hg2
 2.4 with sigma of 0.02
 N2-C1 = N2-C2
 1.48 with sigma of 0.01
 C6-N2
 1.48 with sigma of 0.02
 N2-C1_$1
 1.48 with sigma of 0.01
 N1-C3 = N1-C5 = N1-C4
 1.48 with sigma of 0.01
 C5-C4
 2.4 with sigma of 0.02
 C5-C3
 2.4 with sigma of 0.02
 C3-C4
 2.4 with sigma of 0.02
 C6-C2 = C2-C1
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim N1 \\sim N2: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) = Uanis(I5)
Uanis(Cl2) = Uanis(I1)
4. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, N1, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(Cl1)=0.5*(1-FVAR(2))
 Sof(I5)=0.5*FVAR(2)
 Sof(Cl2)=0.5*(1-FVAR(3))
 Sof(I1)=0.5*FVAR(3)
 Fixed Sof: N1(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5)
 H3B(0.5) H3C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5)
 H6C(0.5)
6.a Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 1.000000 -0.6510(3) 0.1060(2) 0.0878(10) Uani 1 2 d DS T P . .
Hg2 Hg 0.500000 -0.7602(3) 0.1524(3) 0.0879(10) Uani 1 2 d DS T P . .
I1 I 0.500000 -1.0060(15) 0.2429(7) 0.089(5) Uani 0.58(3) 2 d S T P A 1
I2 I 1.000000 -0.4381(5) -0.0057(4) 0.0923(15) Uani 1 2 d S T P B .
I3 I 0.500000 -0.7342(5) -0.0124(3) 0.0923(16) Uani 1 2 d S T P A .
I4 I 0.7541(4) -0.6035(5) 0.2281(3) 0.1051(14) Uani 1 1 d . . . . .
I5 I 1.000000 -0.9237(14) 0.0616(12) 0.084(5) Uani 0.53(3) 2 d S T P B 1
Cl1 Cl 1.000000 -0.901(4) 0.079(7) 0.084(5) Uani 0.47(3) 2 d DS T P B 2
Cl2 Cl 0.500000 -0.988(6) 0.220(6) 0.089(5) Uani 0.42(3) 2 d DS T P A 2
N1 N 0.511(8) -1.230(6) 0.004(3) 0.118(15) Uani 0.5 1 d D U . C -1
N2 N 0.0000(15) -1.152(6) 0.299(4) 0.118(15) Uani 0.5 1 d DS TU P D -1
C1 C 0.137(7) -1.222(7) 0.341(5) 0.126(16) Uani 1 1 d D U . D -1
H1A H 0.127599 -1.323006 0.334694 0.189 Uiso 1 1 calc R . . D -1
H1B H 0.234168 -1.190145 0.315779 0.189 Uiso 1 1 calc R . . D -1
H1C H 0.136384 -1.197817 0.398883 0.189 Uiso 1 1 calc R . . D -1
C2 C -0.002(16) -0.995(7) 0.304(5) 0.117(17) Uani 0.5 1 d D U . D -1
H2A H -0.093970 -0.959871 0.275034 0.176 Uiso 0.5 1 calc R . . D -1
H2B H -0.004956 -0.966147 0.360826 0.176 Uiso 0.5 1 calc R . . D -1
H2C H 0.092827 -0.958475 0.277723 0.176 Uiso 0.5 1 calc R . . D -1
C3 C 0.492(19) -1.332(8) 0.073(3) 0.118(18) Uani 0.5 1 d D U . C -1
H3A H 0.474170 -1.280803 0.124053 0.177 Uiso 0.5 1 calc R . . C -1
H3B H 0.401765 -1.392185 0.062132 0.177 Uiso 0.5 1 calc R . . C -1
H3C H 0.586093 -1.388600 0.078061 0.177 Uiso 0.5 1 calc R . . C -1
C4 C 0.361(8) -1.149(7) -0.005(4) 0.124(16) Uani 1 1 d D U . C -1
H4A H 0.342256 -1.094973 0.044963 0.187 Uiso 1 1 calc R . . C -1
H4B H 0.369109 -1.085087 -0.051512 0.187 Uiso 1 1 calc R . . C -1
H4C H 0.274025 -1.213165 -0.013827 0.187 Uiso 1 1 calc R . . C -1
C5 C 0.538(13) -1.311(9) -0.074(4) 0.120(19) Uani 0.5 1 d D U . C -1
H5A H 0.634717 -1.364656 -0.069105 0.180 Uiso 0.5 1 calc R . . C -1
H5B H 0.449993 -1.375426 -0.082459 0.180 Uiso 0.5 1 calc R . . C -1
H5C H 0.545077 -1.247349 -0.120143 0.180 Uiso 0.5 1 calc R . . C -1
C6 C 0.043(17) -1.211(9) 0.216(5) 0.125(19) Uani 0.5 1 d D U . D -1
H6A H -0.032698 -1.179339 0.175340 0.187 Uiso 0.5 1 calc R . . D -1
H6B H 0.147704 -1.179212 0.200821 0.187 Uiso 0.5 1 calc R . . D -1
H6C H 0.041878 -1.313026 0.218523 0.187 Uiso 0.5 1 calc R . . D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 I2 2.690(6) . ?
Hg1 I4 2.881(4) . ?
Hg1 I4 2.881(4) 3_755 ?
Hg1 I5 2.666(11) . ?
Hg1 Cl1 2.40(3) . ?
Hg2 I1 2.733(12) . ?
Hg2 I3 2.658(6) . ?
Hg2 I4 2.863(4) . ?
Hg2 I4 2.863(4) 3_655 ?
Hg2 Cl2 2.40(3) . ?
N1 C3 1.482(14) . ?
N1 C4 1.479(14) . ?
N1 C5 1.479(14) . ?
N2 C1 1.479(14) . ?
N2 C2 1.480(14) . ?
N2 C6 1.49(3) . ?

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
I2 Hg1 I4 109.75(14) . 3_755 ?
I2 Hg1 I4 109.75(14) . . ?
I4 Hg1 I4 91.47(19) . 3_755 ?
I5 Hg1 I2 122.7(5) . . ?
I5 Hg1 I4 109.4(3) . . ?
I5 Hg1 I4 109.4(3) . 3_755 ?
Cl1 Hg1 I2 128(3) . . ?
Cl1 Hg1 I4 105.9(18) . 3_755 ?
Cl1 Hg1 I4 105.9(18) . . ?
I1 Hg2 I4 102.2(2) . 3_655 ?
I1 Hg2 I4 102.2(2) . . ?
I3 Hg2 I1 127.4(3) . . ?
I3 Hg2 I4 112.03(13) . . ?
I3 Hg2 I4 112.03(13) . 3_655 ?
I4 Hg2 I4 96.21(19) . 3_655 ?
Cl2 Hg2 I3 122(2) . . ?
Cl2 Hg2 I4 105.6(15) . . ?
Hg2 I4 Hg1 99.45(15) . . ?
C4 N1 C3 108(2) . . ?
C5 N1 C3 108(2) . . ?
C5 N1 C4 109(2) . . ?
C1 N2 C2 115.4(16) . . ?
C1 N2 C6 93(6) . . ?
C2 N2 C6 115(2) . . ?

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

data_20200908-2
_database_code_depnum_ccdc_archive 'CCDC 2068644'
loop_
_audit_author_name
_audit_author_address
'Qi Wu'
;Hubei Normal University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_audit_creation_date             2021-01-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4.74 Cl1.26 Hg2, 2(C4 H12 N)'
_chemical_formula_sum            'C8 H24 Br4.73 Cl1.26 Hg2 N2'
_chemical_formula_weight         972.69
_chemical_absolute_configuration ?
_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'
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.6895(5)
_cell_length_b                   15.8557(7)
_cell_length_c                   8.9570(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.905(5)
_cell_angle_gamma                90
_cell_volume                     1089.52(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6130
_cell_measurement_theta_min      2.2620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.965
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14430
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.569
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                3160
_reflns_number_total             3653
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.381
_refine_diff_density_min         -3.679
_refine_diff_density_rms         0.314
_refine_ls_abs_structure_details 
;
 Flack x determined using 1205 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.066(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3653
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.090
_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)+(0.1256P)²+8.9192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C2 = N2-C6
 1.45 with sigma of 0.02
 N2-C5 = N2-C1
 1.45 with sigma of 0.02
 C2-C6 = C2-C5 = C2-C1 = C6-C5 = C6-C1 = C5-C1
 2.42 with sigma of 0.02
 N1-C8
 1.5 with sigma of 0.001
 Hg2-Cl5A
 2.2 with sigma of 0.02
 Hg1-Cl1A
 2.2 with sigma of 0.02
 Hg2-Cl4A
 2.2 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(N2) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(Br5) = Uanis(Cl5A)
Uanis(Br1) = Uanis(Cl1A)
Uanis(Br4) = Uanis(Cl4A)
5. Others
 Sof(Cl5A)=1-FVAR(1)
 Sof(Br5)=FVAR(1)
 Sof(Cl1A)=1-FVAR(2)
 Sof(Br1)=FVAR(2)
 Sof(Cl4A)=1-FVAR(3)
 Sof(Br4)=FVAR(3)
6.a Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.46508(19) 0.3676(6) 0.83032(14) 0.0608(4) Uani 1 1 d D U . . .
Hg2 Hg -0.04672(18) 0.3217(6) 0.71479(15) 0.0616(4) Uani 1 1 d D U . . .
Br6 Br 0.5663(7) 0.4089(7) 0.5830(5) 0.0903(14) Uani 1 1 d . U . . .
Br3 Br 0.0774(8) 0.4655(7) 0.7366(6) 0.0928(13) Uani 1 1 d . U . . .
Br4 Br -0.2203(10) 0.2619(8) 0.9207(11) 0.078(2) Uani 0.66(2) 1 d . U P A 1
Br2 Br 0.2775(6) 0.2396(7) 0.8463(7) 0.0951(13) Uani 1 1 d . U . . .
Br1 Br 0.5000(18) 0.4640(10) 1.0522(12) 0.079(3) Uani 0.59(3) 1 d . U P B 1
Br5 Br -0.041(3) 0.2347(12) 0.4781(16) 0.085(3) Uani 0.48(3) 1 d . U P A 1
N2 N -0.443(3) 0.6731(17) 0.692(3) 0.071(4) Uani 1 1 d D U . . .
C1 C -0.440(5) 0.7631(16) 0.722(4) 0.071(4) Uani 1 1 d D U . . .
H1A H -0.340258 0.787902 0.679735 0.107 Uiso 1 1 calc R . . . .
H1B H -0.544221 0.788574 0.678457 0.107 Uiso 1 1 calc R . . . .
H1C H -0.431881 0.772393 0.828393 0.107 Uiso 1 1 calc R . . . .
C2 C -0.283(4) 0.632(2) 0.758(4) 0.071(4) Uani 1 1 d D U . . .
H2A H -0.287945 0.572400 0.736671 0.106 Uiso 1 1 calc R . . . .
H2B H -0.182786 0.655750 0.715424 0.106 Uiso 1 1 calc R . . . .
H2C H -0.273988 0.640219 0.864283 0.106 Uiso 1 1 calc R . . . .
C3 C 0.871(6) 0.516(3) 0.333(5) 0.089(5) Uani 1 1 d . U . . .
H3A H 0.858372 0.474249 0.409147 0.133 Uiso 1 1 calc R . . . .
H3B H 0.888863 0.570222 0.377949 0.133 Uiso 1 1 calc R . . . .
H3C H 0.767031 0.516934 0.266683 0.133 Uiso 1 1 calc R . . . .
C4 C 1.201(7) 0.537(3) 0.319(6) 0.089(5) Uani 1 1 d . U . . .
H4A H 1.295824 0.521364 0.260231 0.133 Uiso 1 1 calc R . . . .
H4B H 1.189042 0.597099 0.319518 0.133 Uiso 1 1 calc R . . . .
H4C H 1.224157 0.517039 0.419767 0.133 Uiso 1 1 calc R . . . .
C5 C -0.595(4) 0.633(2) 0.756(4) 0.071(4) Uani 1 1 d D U . . .
H5A H -0.594730 0.573863 0.735435 0.106 Uiso 1 1 calc R . . . .
H5B H -0.587725 0.641891 0.862710 0.106 Uiso 1 1 calc R . . . .
H5C H -0.700065 0.658072 0.712774 0.106 Uiso 1 1 calc R . . . .
C6 C -0.454(5) 0.660(2) 0.528(2) 0.071(4) Uani 1 1 d D U . . .
H6A H -0.456298 0.600386 0.506888 0.106 Uiso 1 1 calc R . . . .
H6B H -0.558410 0.685509 0.484239 0.106 Uiso 1 1 calc R . . . .
H6C H -0.354398 0.684760 0.486245 0.106 Uiso 1 1 calc R . . . .
N1 N 1.021(6) 0.4943(16) 0.247(4) 0.088(5) Uani 1 1 d D U . . .
C7 C 1.017(7) 0.411(4) 0.160(5) 0.089(5) Uani 1 1 d . U . . .
H7A H 1.122691 0.405043 0.109435 0.133 Uiso 1 1 calc R . . . .
H7B H 1.006799 0.364572 0.227748 0.133 Uiso 1 1 calc R . . . .
H7C H 0.919027 0.410650 0.087235 0.133 Uiso 1 1 calc R . . . .
C8 C 1.030(7) 0.5619(18) 0.131(4) 0.089(5) Uani 1 1 d D U . . .
H8A H 1.127106 0.550932 0.071279 0.133 Uiso 1 1 calc R . . . .
H8B H 0.924386 0.562424 0.067902 0.133 Uiso 1 1 calc R . . . .
H8C H 1.046219 0.615712 0.179168 0.133 Uiso 1 1 calc R . . . .
Cl5A Cl -0.058(7) 0.251(3) 0.498(4) 0.085(3) Uani 0.52(3) 1 d D U P A 2
Cl1A Cl 0.523(8) 0.451(3) 1.028(5) 0.079(3) Uani 0.41(3) 1 d D U P B 2
Cl4A Cl -0.239(5) 0.256(3) 0.858(6) 0.078(2) Uani 0.34(2) 1 d D 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 Br6 2.485(5) . ?
Hg1 Br4 3.009(9) 1_655 ?
Hg1 Br2 2.500(5) . ?
Hg1 Br1 2.507(8) . ?
Hg1 Cl1A 2.23(2) . ?
Hg1 Cl4A 2.88(5) 1_655 ?
Hg2 Br3 2.475(5) . ?
Hg2 Br4 2.533(8) . ?
Hg2 Br2 2.983(5) . ?
Hg2 Br5 2.531(10) . ?
Hg2 Cl5A 2.23(2) . ?
Hg2 Cl4A 2.28(2) . ?
N2 C1 1.45(2) . ?
N2 C2 1.48(2) . ?
N2 C5 1.48(2) . ?
N2 C6 1.48(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 N1 1.47(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 N1 1.63(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N1 C7 1.54(6) . ?
N1 C8 1.5000(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br6 Hg1 Br4 95.3(2) . 1_655 ?
Br6 Hg1 Br2 118.8(2) . . ?
Br6 Hg1 Br1 121.5(4) . . ?
Br6 Hg1 Cl4A 86.9(7) . 1_655 ?
Br2 Hg1 Br4 89.34(19) . 1_655 ?
Br2 Hg1 Br1 118.7(4) . . ?
Br2 Hg1 Cl4A 87.2(7) . 1_655 ?
Br1 Hg1 Br4 94.9(4) . 1_655 ?
Br1 Hg1 Cl4A 105.4(12) . 1_655 ?
Cl1A Hg1 Br6 119.8(15) . . ?
Cl1A Hg1 Br2 121.2(15) . . ?
Cl1A Hg1 Cl4A 100(2) . 1_655 ?
Br3 Hg2 Br4 120.5(3) . . ?
Br3 Hg2 Br2 93.63(17) . . ?
Br3 Hg2 Br5 122.6(4) . . ?
Br4 Hg2 Br2 91.0(2) . . ?
Br5 Hg2 Br4 116.5(5) . . ?
Br5 Hg2 Br2 91.8(5) . . ?
Cl5A Hg2 Br3 121.3(11) . . ?
Cl5A Hg2 Br2 96.1(16) . . ?
Cl5A Hg2 Cl4A 105.9(18) . . ?
Cl4A Hg2 Br3 129.8(14) . . ?
Cl4A Hg2 Br2 97.7(13) . . ?
Hg2 Br4 Hg1 92.8(3) . 1_455 ?
Hg1 Br2 Hg2 95.35(17) . . ?
C1 N2 C2 110.9(19) . . ?
C1 N2 C5 110.7(19) . . ?
C1 N2 C6 108.9(19) . . ?
C2 N2 C6 108.7(19) . . ?
C5 N2 C2 108.2(19) . . ?
C5 N2 C6 109.4(19) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 N1 C4 112(4) . . ?
C3 N1 C7 119(4) . . ?
C3 N1 C8 106(4) . . ?
C7 N1 C4 123(4) . . ?
C8 N1 C4 84(3) . . ?
C8 N1 C7 105(3) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Hg2 Cl4A Hg1 102.0(15) . 1_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
