# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_m687
_database_code_depnum_ccdc_archive 'CCDC 1910727'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
; Institute of Organic Chemistry, Novosibirsk 
Russia
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 4,10-di-tert-butyl-bis([1,2,3]dithiazolo)[5,4-a:5',4'-h]phenazine
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 N4 S4'
_chemical_formula_sum            'C20 H20 N4 S4'
_chemical_formula_weight         444.64

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

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

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

_cell_length_a                   13.634(3)
_cell_length_b                   23.059(5)
_cell_length_c                   6.8383(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2149.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3195
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.41

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.456
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18186
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.988
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_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             1343
_reflns_number_gt                922
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+1.9907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1343
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.05290(6) 0.33135(3) 0.5000 0.0393(2) Uani 1 2 d S T P . .
S2 S -0.05337(7) 0.26626(3) 0.5000 0.0490(3) Uani 1 2 d S T P . .
N1 C -0.0382(2) 0.38417(12) 0.5000 0.0294(6) Uani 1 2 d S T P . .
N2 N 0.08086(18) 0.45983(10) 0.5000 0.0313(6) Uani 1 2 d S T P . .
C3 C -0.0159(2) 0.44267(11) 0.5000 0.0285(6) Uani 1 2 d S T P . .
C5 C 0.1945(2) 0.53821(12) 0.5000 0.0347(7) Uani 1 2 d S T P . .
H5A H 0.2453 0.5113 0.5000 0.042 Uiso 1 2 calc R U P . .
C4 C 0.0950(2) 0.51673(11) 0.5000 0.0297(6) Uani 1 2 d S T P . .
C1 N -0.1515(2) 0.30638(11) 0.5000 0.0441(7) Uani 1 2 d S T P . .
C2 C -0.1372(2) 0.36323(12) 0.5000 0.0338(7) Uani 1 2 d S T P . .
C6 C 0.2179(2) 0.59534(12) 0.5000 0.0365(7) Uani 1 2 d S T P . .
C7 C 0.3249(2) 0.61651(15) 0.5000 0.0525(9) Uani 1 2 d S T P . .
C9 C 0.3973(3) 0.5658(2) 0.5000 0.0755(14) Uani 1 2 d S T P . .
H9A H 0.384(3) 0.5425(15) 0.378(5) 0.113 Uiso 1 1 d . U . . .
H9B H 0.464(4) 0.580(2) 0.5000 0.113 Uiso 1 2 d S U P . .
C8 C 0.3434(2) 0.65290(13) 0.6848(5) 0.0891(11) Uani 1 1 d . . . . .
H8A H 0.3027 0.6869 0.6818 0.134 Uiso 1 1 calc R U . . .
H8B H 0.4111 0.6643 0.6893 0.134 Uiso 1 1 calc R U . . .
H8C H 0.3279 0.6303 0.7985 0.134 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
S1 N1 1.739(3) . ?
S1 S2 2.0861(11) . ?
S2 C1 1.627(3) . ?
N1 C3 1.383(4) . ?
N1 C2 1.434(4) . ?
N2 C4 1.326(3) . ?
N2 C3 1.377(4) . ?
C3 C4 1.428(4) 9_566 ?
C5 C6 1.355(4) . ?
C5 C4 1.444(4) . ?
C4 C3 1.428(4) 9_566 ?
C1 C2 1.325(4) . ?
C2 C6 1.457(4) 9_566 ?
C6 C2 1.457(4) 9_566 ?
C6 C7 1.538(4) . ?
C7 C9 1.529(6) . ?
C7 C8 1.538(3) . ?
C7 C8 1.538(3) 10_556 ?

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 S1 S2 90.46(10) . . ?
C1 S2 S1 99.34(9) . . ?
C3 N1 C2 122.4(3) . . ?
C3 N1 S1 121.8(2) . . ?
C2 N1 S1 115.9(2) . . ?
C4 N2 C3 115.1(2) . . ?
N2 C3 N1 119.4(3) . . ?
N2 C3 C4 122.3(2) . 9_566 ?
N1 C3 C4 118.3(2) . 9_566 ?
C6 C5 C4 123.7(3) . . ?
N2 C4 C3 122.6(3) . 9_566 ?
N2 C4 C5 118.4(3) . . ?
C3 C4 C5 119.0(2) 9_566 . ?
C2 C1 S2 116.1(2) . . ?
C1 C2 N1 118.2(3) . . ?
C1 C2 C6 122.5(3) . 9_566 ?
N1 C2 C6 119.3(2) . 9_566 ?
C5 C6 C2 117.4(3) . 9_566 ?
C5 C6 C7 122.1(3) . . ?
C2 C6 C7 120.5(3) 9_566 . ?
C9 C7 C6 111.7(3) . . ?
C9 C7 C8 108.1(2) . . ?
C6 C7 C8 109.2(2) . . ?
C9 C7 C8 108.1(2) . 10_556 ?
C6 C7 C8 109.2(2) . 10_556 ?
C8 C7 C8 110.5(3) . 10_556 ?

_refine_diff_density_max         0.215
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_GaCl4_m645
_database_code_depnum_ccdc_archive 'CCDC 1910730'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
; Vorozhtsov Institute of Organic Chemistry, Novosibirsk
Russia
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 C14 H20 Cl8 Ga2 N2 O S4
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 N2 S4, 2(Cl4 Ga), C4 H10 O'
_chemical_formula_sum            'C14 H20 Cl8 Ga2 N2 O S4'
_chemical_formula_weight         783.60

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'
S S 0.1246 0.1234 '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'
Ga Ga 0.2307 1.6083 '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'

_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                   12.8899(3)
_cell_length_b                   21.9751(6)
_cell_length_c                   10.8024(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.6730(10)
_cell_angle_gamma                90
_cell_volume                     3024.86(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      26.43

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.777
_shelx_estimated_absorpt_T_min   0.287
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5207
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45084
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.197
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6914
_reflns_number_gt                5561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+2.3023P] 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         6914
_refine_ls_number_parameters     283
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

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
S1 S 0.29448(5) -0.08913(3) 0.05075(6) 0.03096(15) Uani 1 1 d . . . . .
S2 S 0.25839(6) -0.00446(3) -0.02315(6) 0.03158(15) Uani 1 1 d . . . . .
S3 S 0.23927(6) 0.02791(3) 0.57779(6) 0.03839(17) Uani 1 1 d . . . . .
S4 S 0.26758(6) -0.04219(3) 0.46512(6) 0.03268(15) Uani 1 1 d . . . . .
N1 N 0.28431(17) -0.07505(10) 0.1927(2) 0.0282(5) Uani 1 1 d . . . . .
N2 N 0.21659(18) 0.08012(10) 0.4769(2) 0.0330(5) Uani 1 1 d . . . . .
Ga1 Ga 0.53869(2) 0.42031(2) 0.73540(3) 0.03598(9) Uani 1 1 d D . . . .
Ga2 Ga 0.02611(2) 0.08742(2) 0.77446(3) 0.03666(10) Uani 1 1 d . . . . .
Cl1 Cl 0.48570(7) 0.40441(5) 0.91330(8) 0.0563(2) Uani 1 1 d . . . . .
Cl2 Cl 0.45913(7) 0.36508(5) 0.58656(9) 0.0595(2) Uani 1 1 d . . . . .
Cl3 Cl 0.70921(5) 0.40284(3) 0.75516(6) 0.03445(15) Uani 1 1 d D . . . .
Cl4 Cl 0.52313(6) 0.51651(4) 0.69180(10) 0.0557(2) Uani 1 1 d . . . . .
Cl5 Cl -0.07328(9) 0.14390(5) 0.64559(12) 0.0819(4) Uani 1 1 d . . . . .
Cl6 Cl 0.18837(5) 0.12018(3) 0.79745(7) 0.03826(16) Uani 1 1 d . . . . .
Cl7 Cl 0.02151(7) -0.00550(4) 0.70512(12) 0.0695(3) Uani 1 1 d . . . . .
Cl8 Cl -0.02411(7) 0.08586(6) 0.95679(9) 0.0711(3) Uani 1 1 d . . . . .
C1 C 0.24197(19) 0.02545(12) 0.1178(2) 0.0266(5) Uani 1 1 d . . . . .
C2 C 0.2156(2) 0.08695(11) 0.1385(3) 0.0299(6) Uani 1 1 d . . . . .
H2 H 0.2053 0.1142 0.0694 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2046(2) 0.10812(11) 0.2540(2) 0.0284(5) Uani 1 1 d . . . . .
C4 C 0.1745(2) 0.17398(13) 0.2757(3) 0.0379(6) Uani 1 1 d . . . . .
C5 C 0.0674(3) 0.17499(16) 0.3237(4) 0.0567(9) Uani 1 1 d . . . . .
H3 H 0.0153 0.1532 0.2645 0.085 Uiso 1 1 calc R U . . .
H4 H 0.0448 0.2172 0.3313 0.085 Uiso 1 1 calc R U . . .
H1 H 0.0743 0.1552 0.4058 0.085 Uiso 1 1 calc R U . . .
C6 C 0.24885(19) 0.00326(11) 0.3385(2) 0.0260(5) Uani 1 1 d . . . . .
C7 C 0.22225(19) 0.06484(12) 0.3577(2) 0.0264(5) Uani 1 1 d . . . . .
C8 C 0.2592(3) 0.20455(14) 0.3710(3) 0.0526(9) Uani 1 1 d . . . . .
H7 H 0.2623 0.1845 0.4525 0.079 Uiso 1 1 calc R U . . .
H6 H 0.2419 0.2476 0.3790 0.079 Uiso 1 1 calc R U . . .
H5 H 0.3275 0.2010 0.3421 0.079 Uiso 1 1 calc R U . . .
C9 C 0.1634(3) 0.21052(14) 0.1533(3) 0.0519(9) Uani 1 1 d . . . . .
H10 H 0.2307 0.2109 0.1216 0.078 Uiso 1 1 calc R U . . .
H9 H 0.1426 0.2524 0.1691 0.078 Uiso 1 1 calc R U . . .
H8 H 0.1098 0.1916 0.0912 0.078 Uiso 1 1 calc R U . . .
C10 C 0.25838(18) -0.01800(11) 0.2157(2) 0.0252(5) Uani 1 1 d . . . . .
O1S O 0.6544(3) 0.20145(14) 0.8672(3) 0.0903(10) Uani 1 1 d D . . . .
C2S C 0.4937(7) 0.1857(3) 0.7310(7) 0.148(3) Uani 1 1 d D . . . .
H2SA H 0.4401 0.2100 0.6789 0.222 Uiso 1 1 calc R U . . .
H2SB H 0.5245 0.1566 0.6783 0.222 Uiso 1 1 calc R U . . .
H2SC H 0.4614 0.1636 0.7942 0.222 Uiso 1 1 calc R U . . .
C4S C 0.7192(9) 0.2474(3) 0.9399(10) 0.207(5) Uani 1 1 d D . . . .
H4SA H 0.7101 0.2870 0.8959 0.248 Uiso 1 1 calc R U . . .
H4SB H 0.6961 0.2522 1.0226 0.248 Uiso 1 1 calc R U . . .
C3S C 0.8258(9) 0.2309(5) 0.9567(18) 0.377(13) Uani 1 1 d D . . . .
H3SA H 0.8676 0.2623 1.0055 0.566 Uiso 1 1 calc R U . . .
H3SB H 0.8351 0.1920 1.0014 0.566 Uiso 1 1 calc R U . . .
H3SC H 0.8491 0.2267 0.8748 0.566 Uiso 1 1 calc R U . . .
C1S C 0.5750(8) 0.2256(4) 0.7927(12) 0.279(8) Uani 1 1 d D . . . .
H1SA H 0.6040 0.2486 0.7268 0.335 Uiso 1 1 calc R U . . .
H1SB H 0.5412 0.2556 0.8422 0.335 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
S1 N1 1.589(2) . ?
S1 S2 2.0503(9) . ?
S2 C1 1.700(3) . ?
S3 N2 1.579(2) . ?
S3 S4 2.0302(10) . ?
S4 C6 1.681(3) . ?
N1 C10 1.331(3) . ?
N2 C7 1.343(3) . ?
Ga1 Cl2 2.1477(9) . ?
Ga1 Cl1 2.1629(9) . ?
Ga1 Cl4 2.1685(9) . ?
Ga1 Cl3 2.2097(7) . ?
Ga2 Cl5 2.1404(9) . ?
Ga2 Cl8 2.1642(10) . ?
Ga2 Cl7 2.1728(9) . ?
Ga2 Cl6 2.1904(7) . ?
C1 C10 1.417(3) . ?
C1 C2 1.420(4) . ?
C2 C3 1.359(4) . ?
C2 H2 0.9500 . ?
C3 C7 1.461(4) . ?
C3 C4 1.526(4) . ?
C4 C9 1.534(4) . ?
C4 C8 1.538(4) . ?
C4 C5 1.546(4) . ?
C5 H3 0.9800 . ?
C5 H4 0.9800 . ?
C5 H1 0.9800 . ?
C6 C7 1.419(4) . ?
C6 C10 1.429(3) . ?
C8 H7 0.9800 . ?
C8 H6 0.9800 . ?
C8 H5 0.9800 . ?
C9 H10 0.9800 . ?
C9 H9 0.9800 . ?
C9 H8 0.9800 . ?
O1S C1S 1.315(6) . ?
O1S C4S 1.462(7) . ?
C2S C1S 1.450(8) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C4S C3S 1.406(8) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

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 S1 S2 98.74(8) . . ?
C1 S2 S1 93.09(9) . . ?
N2 S3 S4 99.71(9) . . ?
C6 S4 S3 91.15(9) . . ?
C10 N1 S1 115.08(18) . . ?
C7 N2 S3 116.68(19) . . ?
Cl2 Ga1 Cl1 113.25(4) . . ?
Cl2 Ga1 Cl4 111.73(4) . . ?
Cl1 Ga1 Cl4 108.62(4) . . ?
Cl2 Ga1 Cl3 109.26(3) . . ?
Cl1 Ga1 Cl3 109.20(3) . . ?
Cl4 Ga1 Cl3 104.39(3) . . ?
Cl5 Ga2 Cl8 111.67(5) . . ?
Cl5 Ga2 Cl7 109.77(5) . . ?
Cl8 Ga2 Cl7 107.61(5) . . ?
Cl5 Ga2 Cl6 110.54(4) . . ?
Cl8 Ga2 Cl6 108.27(3) . . ?
Cl7 Ga2 Cl6 108.89(3) . . ?
C10 C1 C2 122.4(2) . . ?
C10 C1 S2 112.54(19) . . ?
C2 C1 S2 125.1(2) . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C7 117.1(2) . . ?
C2 C3 C4 122.0(2) . . ?
C7 C3 C4 120.9(2) . . ?
C3 C4 C9 110.9(2) . . ?
C3 C4 C8 110.2(2) . . ?
C9 C4 C8 108.2(3) . . ?
C3 C4 C5 109.0(3) . . ?
C9 C4 C5 108.0(3) . . ?
C8 C4 C5 110.4(3) . . ?
C4 C5 H3 109.5 . . ?
C4 C5 H4 109.5 . . ?
H3 C5 H4 109.5 . . ?
C4 C5 H1 109.5 . . ?
H3 C5 H1 109.5 . . ?
H4 C5 H1 109.5 . . ?
C7 C6 C10 120.3(2) . . ?
C7 C6 S4 117.13(19) . . ?
C10 C6 S4 122.6(2) . . ?
N2 C7 C6 115.3(2) . . ?
N2 C7 C3 123.2(2) . . ?
C6 C7 C3 121.5(2) . . ?
C4 C8 H7 109.5 . . ?
C4 C8 H6 109.5 . . ?
H7 C8 H6 109.5 . . ?
C4 C8 H5 109.5 . . ?
H7 C8 H5 109.5 . . ?
H6 C8 H5 109.5 . . ?
C4 C9 H10 109.5 . . ?
C4 C9 H9 109.5 . . ?
H10 C9 H9 109.5 . . ?
C4 C9 H8 109.5 . . ?
H10 C9 H8 109.5 . . ?
H9 C9 H8 109.5 . . ?
N1 C10 C1 120.5(2) . . ?
N1 C10 C6 122.8(2) . . ?
C1 C10 C6 116.7(2) . . ?
C1S O1S C4S 112.2(6) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C3S C4S O1S 111.0(7) . . ?
C3S C4S H4SA 109.4 . . ?
O1S C4S H4SA 109.4 . . ?
C3S C4S H4SB 109.4 . . ?
O1S C4S H4SB 109.4 . . ?
H4SA C4S H4SB 108.0 . . ?
C4S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C4S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O1S C1S C2S 118.6(8) . . ?
O1S C1S H1SA 107.7 . . ?
C2S C1S H1SA 107.7 . . ?
O1S C1S H1SB 107.7 . . ?
C2S C1S H1SB 107.7 . . ?
H1SA C1S H1SB 107.1 . . ?

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
S2 S1 N1 C10 -0.21(19) . . . . ?
S4 S3 N2 C7 -0.2(2) . . . . ?
S1 S2 C1 C10 -0.43(18) . . . . ?
S1 S2 C1 C2 179.1(2) . . . . ?
C10 C1 C2 C3 0.1(4) . . . . ?
S2 C1 C2 C3 -179.4(2) . . . . ?
C1 C2 C3 C7 0.7(4) . . . . ?
C1 C2 C3 C4 -179.0(2) . . . . ?
C2 C3 C4 C9 -1.9(4) . . . . ?
C7 C3 C4 C9 178.4(3) . . . . ?
C2 C3 C4 C8 -121.8(3) . . . . ?
C7 C3 C4 C8 58.6(3) . . . . ?
C2 C3 C4 C5 116.9(3) . . . . ?
C7 C3 C4 C5 -62.8(3) . . . . ?
S3 S4 C6 C7 -0.9(2) . . . . ?
S3 S4 C6 C10 179.3(2) . . . . ?
S3 N2 C7 C6 -0.4(3) . . . . ?
S3 N2 C7 C3 -179.28(19) . . . . ?
C10 C6 C7 N2 -179.3(2) . . . . ?
S4 C6 C7 N2 1.0(3) . . . . ?
C10 C6 C7 C3 -0.4(4) . . . . ?
S4 C6 C7 C3 179.86(19) . . . . ?
C2 C3 C7 N2 178.2(2) . . . . ?
C4 C3 C7 N2 -2.1(4) . . . . ?
C2 C3 C7 C6 -0.5(4) . . . . ?
C4 C3 C7 C6 179.1(2) . . . . ?
S1 N1 C10 C1 -0.1(3) . . . . ?
S1 N1 C10 C6 -178.1(2) . . . . ?
C2 C1 C10 N1 -179.2(2) . . . . ?
S2 C1 C10 N1 0.4(3) . . . . ?
C2 C1 C10 C6 -1.0(4) . . . . ?
S2 C1 C10 C6 178.51(19) . . . . ?
C7 C6 C10 N1 179.2(2) . . . . ?
S4 C6 C10 N1 -1.0(4) . . . . ?
C7 C6 C10 C1 1.1(4) . . . . ?
S4 C6 C10 C1 -179.11(18) . . . . ?
C1S O1S C4S C3S -144.4(13) . . . . ?
C4S O1S C1S C2S -169.4(11) . . . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_TfO_m705
_database_code_depnum_ccdc_archive 'CCDC 1922816'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Vorozhtsov Institute of Organic Chemistry, Novosibirsk 
Russia
;
_audit_update_record             
;
2019-06-13 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"4,10-di-tert-butyl-bis([1,2,3]dithiazolo)[5,4-a:5',4'-h]phenazinediium  bis(trifluoromethanesulfonate), solvate with acetonitrile"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 N2 S2, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C13 H13 F3 N3 O3 S3'
_chemical_formula_weight         412.44

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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7987(4)
_cell_length_b                   11.1508(6)
_cell_length_c                   11.7044(7)
_cell_angle_alpha                68.737(2)
_cell_angle_beta                 82.028(2)
_cell_angle_gamma                70.790(2)
_cell_volume                     895.51(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7245
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      29.52

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             422
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.461
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15499
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.261
_diffrn_reflns_theta_max         30.072
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4642
_reflns_number_gt                3512
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+0.3421P] 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         4642
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.012
_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
S1 S -0.36811(6) 0.31609(5) 0.53284(4) 0.02689(13) Uani 1 1 d . . . . .
S2 S -0.37408(7) 0.19616(5) 0.43844(5) 0.02809(14) Uani 1 1 d . . . . .
S1S S -0.26078(7) 0.88759(5) 1.33616(5) 0.03156(14) Uani 1 1 d . . . . .
F1 F -0.1443(4) 0.9741(3) 1.11047(19) 0.1213(10) Uani 1 1 d . . . . .
F2 F -0.1326(3) 0.7660(3) 1.1773(2) 0.1090(9) Uani 1 1 d . . . . .
F3 F -0.3878(3) 0.9203(3) 1.1287(2) 0.1017(8) Uani 1 1 d . . . . .
N2 N 0.1577(2) 0.52060(15) 0.42855(15) 0.0252(3) Uani 1 1 d . . . . .
C2 C -0.0314(4) 0.2963(3) 0.0974(2) 0.0489(6) Uani 1 1 d . . . . .
H2A H 0.0116 0.2560 0.0330 0.073 Uiso 1 1 calc R U . . .
H2B H -0.1388 0.2710 0.1390 0.073 Uiso 1 1 calc R U . . .
H2C H -0.0631 0.3948 0.0608 0.073 Uiso 1 1 calc R U . . .
N1 N -0.1998(2) 0.20832(16) 0.35292(15) 0.0267(3) Uani 1 1 d . . . . .
O3 O -0.0808(2) 0.86204(18) 1.37150(19) 0.0568(5) Uani 1 1 d . . . . .
O2 O -0.3827(3) 1.01801(18) 1.3260(2) 0.0607(5) Uani 1 1 d . . . . .
O1 O -0.3363(2) 0.77868(18) 1.39669(17) 0.0518(5) Uani 1 1 d . . . . .
N1S N 0.5558(4) 0.5137(3) 0.2209(3) 0.0895(11) Uani 1 1 d . . . . .
C1 C -0.0915(2) 0.42878(18) 0.48142(16) 0.0231(4) Uani 1 1 d . . . . .
C2S C 0.3209(5) 0.7430(4) 0.1299(4) 0.0838(11) Uani 1 1 d . . . . .
H1 H 0.2117 0.7471 0.1829 0.126 Uiso 1 1 calc R U . . .
H2 H 0.2897 0.7552 0.0473 0.126 Uiso 1 1 calc R U . . .
H3 H 0.3702 0.8148 0.1259 0.126 Uiso 1 1 calc R U . . .
C3S C 0.4551(4) 0.6136(3) 0.1792(2) 0.0523(6) Uani 1 1 d . . . . .
C3 C 0.2864(3) 0.2841(2) 0.1230(2) 0.0392(5) Uani 1 1 d . . . . .
H9 H 0.3843 0.2511 0.1813 0.059 Uiso 1 1 calc R U . . .
H8 H 0.2548 0.3825 0.0862 0.059 Uiso 1 1 calc R U . . .
H4 H 0.3270 0.2436 0.0585 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1190(3) 0.2447(2) 0.19060(19) 0.0299(4) Uani 1 1 d . . . . .
C5 C 0.0508(3) 0.30818(18) 0.29090(16) 0.0237(4) Uani 1 1 d . . . . .
C6 C 0.1304(3) 0.38693(19) 0.31545(17) 0.0261(4) Uani 1 1 d . . . . .
H7 H 0.2347 0.4034 0.2680 0.031 Uiso 1 1 calc R U . . .
C7 C 0.0662(3) 0.44719(18) 0.40931(17) 0.0242(4) Uani 1 1 d . . . . .
C8 C -0.1796(2) 0.34736(18) 0.45602(16) 0.0226(4) Uani 1 1 d . . . . .
C9 C -0.1099(2) 0.28613(17) 0.36532(16) 0.0227(4) Uani 1 1 d . . . . .
C10 C 0.1731(3) 0.0904(2) 0.2470(3) 0.0462(6) Uani 1 1 d . . . . .
H11 H 0.2671 0.0589 0.3078 0.069 Uiso 1 1 calc R U . . .
H5 H 0.2203 0.0509 0.1824 0.069 Uiso 1 1 calc R U . . .
H10 H 0.0665 0.0629 0.2870 0.069 Uiso 1 1 calc R U . . .
C1S C -0.2313(4) 0.8893(3) 1.1801(3) 0.0615(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C8 1.6833(18) . ?
S1 S2 2.0342(6) . ?
S2 N1 1.5855(16) . ?
S1S O2 1.4246(18) . ?
S1S O3 1.4263(18) . ?
S1S O1 1.4335(16) . ?
S1S C1S 1.803(3) . ?
F1 C1S 1.315(4) . ?
F2 C1S 1.346(4) . ?
F3 C1S 1.321(4) . ?
N2 C1 1.336(2) 2_566 ?
N2 C7 1.339(2) . ?
C2 C4 1.534(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N1 C9 1.336(2) . ?
N1S C3S 1.110(4) . ?
C1 N2 1.336(2) 2_566 ?
C1 C7 1.421(2) . ?
C1 C8 1.431(2) . ?
C2S C3S 1.443(4) . ?
C2S H1 0.9800 . ?
C2S H2 0.9800 . ?
C2S H3 0.9800 . ?
C3 C4 1.536(3) . ?
C3 H9 0.9800 . ?
C3 H8 0.9800 . ?
C3 H4 0.9800 . ?
C4 C5 1.531(2) . ?
C4 C10 1.533(3) . ?
C5 C6 1.353(3) . ?
C5 C9 1.461(2) . ?
C6 C7 1.439(2) . ?
C6 H7 0.9500 . ?
C8 C9 1.418(2) . ?
C10 H11 0.9800 . ?
C10 H5 0.9800 . ?
C10 H10 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
C8 S1 S2 91.95(7) . . ?
N1 S2 S1 98.75(6) . . ?
O2 S1S O3 115.80(11) . . ?
O2 S1S O1 114.59(12) . . ?
O3 S1S O1 114.40(11) . . ?
O2 S1S C1S 103.46(14) . . ?
O3 S1S C1S 103.53(14) . . ?
O1 S1S C1S 102.67(14) . . ?
C1 N2 C7 115.58(15) 2_566 . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 N1 S2 117.16(13) . . ?
N2 C1 C7 124.26(16) 2_566 . ?
N2 C1 C8 119.17(16) 2_566 . ?
C7 C1 C8 116.55(16) . . ?
C3S C2S H1 109.5 . . ?
C3S C2S H2 109.5 . . ?
H1 C2S H2 109.5 . . ?
C3S C2S H3 109.5 . . ?
H1 C2S H3 109.5 . . ?
H2 C2S H3 109.5 . . ?
N1S C3S C2S 177.7(3) . . ?
C4 C3 H9 109.5 . . ?
C4 C3 H8 109.5 . . ?
H9 C3 H8 109.5 . . ?
C4 C3 H4 109.5 . . ?
H9 C3 H4 109.5 . . ?
H8 C3 H4 109.5 . . ?
C2 C4 C5 109.10(17) . . ?
C2 C4 C10 110.22(19) . . ?
C5 C4 C10 110.19(17) . . ?
C2 C4 C3 108.47(18) . . ?
C5 C4 C3 110.71(16) . . ?
C10 C4 C3 108.13(17) . . ?
C6 C5 C9 116.41(16) . . ?
C6 C5 C4 123.59(17) . . ?
C9 C5 C4 119.99(16) . . ?
C5 C6 C7 123.73(17) . . ?
C5 C6 H7 118.1 . . ?
C7 C6 H7 118.1 . . ?
N2 C7 C1 120.16(16) . . ?
N2 C7 C6 119.08(16) . . ?
C1 C7 C6 120.75(16) . . ?
C9 C8 C1 121.33(16) . . ?
C9 C8 S1 116.17(13) . . ?
C1 C8 S1 122.48(14) . . ?
N1 C9 C8 115.96(16) . . ?
N1 C9 C5 122.86(16) . . ?
C8 C9 C5 121.18(16) . . ?
C4 C10 H11 109.5 . . ?
C4 C10 H5 109.5 . . ?
H11 C10 H5 109.5 . . ?
C4 C10 H10 109.5 . . ?
H11 C10 H10 109.5 . . ?
H5 C10 H10 109.5 . . ?
F1 C1S F3 108.1(3) . . ?
F1 C1S F2 106.8(3) . . ?
F3 C1S F2 107.0(3) . . ?
F1 C1S S1S 112.5(3) . . ?
F3 C1S S1S 112.2(2) . . ?
F2 C1S S1S 109.9(2) . . ?

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
S1 S2 N1 C9 -0.50(15) . . . . ?
C2 C4 C5 C6 -119.8(2) . . . . ?
C10 C4 C5 C6 119.1(2) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C2 C4 C5 C9 59.5(2) . . . . ?
C10 C4 C5 C9 -61.6(2) . . . . ?
C3 C4 C5 C9 178.83(18) . . . . ?
C9 C5 C6 C7 0.4(3) . . . . ?
C4 C5 C6 C7 179.72(18) . . . . ?
C1 N2 C7 C1 0.8(3) 2_566 . . . ?
C1 N2 C7 C6 -178.87(17) 2_566 . . . ?
N2 C1 C7 N2 -0.8(3) 2_566 . . . ?
C8 C1 C7 N2 -179.14(17) . . . . ?
N2 C1 C7 C6 178.79(17) 2_566 . . . ?
C8 C1 C7 C6 0.5(3) . . . . ?
C5 C6 C7 N2 178.21(18) . . . . ?
C5 C6 C7 C1 -1.4(3) . . . . ?
N2 C1 C8 C9 -177.02(17) 2_566 . . . ?
C7 C1 C8 C9 1.4(3) . . . . ?
N2 C1 C8 S1 1.8(3) 2_566 . . . ?
C7 C1 C8 S1 -179.82(14) . . . . ?
S2 S1 C8 C9 0.79(14) . . . . ?
S2 S1 C8 C1 -178.07(15) . . . . ?
S2 N1 C9 C8 1.1(2) . . . . ?
S2 N1 C9 C5 -178.84(14) . . . . ?
C1 C8 C9 N1 177.57(16) . . . . ?
S1 C8 C9 N1 -1.3(2) . . . . ?
C1 C8 C9 C5 -2.4(3) . . . . ?
S1 C8 C9 C5 178.68(14) . . . . ?
C6 C5 C9 N1 -178.51(18) . . . . ?
C4 C5 C9 N1 2.1(3) . . . . ?
C6 C5 C9 C8 1.5(3) . . . . ?
C4 C5 C9 C8 -177.85(17) . . . . ?
O2 S1S C1S F1 67.3(2) . . . . ?
O3 S1S C1S F1 -53.9(3) . . . . ?
O1 S1S C1S F1 -173.2(2) . . . . ?
O2 S1S C1S F3 -54.9(3) . . . . ?
O3 S1S C1S F3 -176.0(2) . . . . ?
O1 S1S C1S F3 64.6(3) . . . . ?
O2 S1S C1S F2 -173.7(2) . . . . ?
O3 S1S C1S F2 65.1(3) . . . . ?
O1 S1S C1S F2 -54.2(3) . . . . ?

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_GaCl4_m692
_database_code_depnum_ccdc_archive 'CCDC 1910731'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
; Vorozhtsov Institute of Organic Chemistry, Novosibirsk
Russia
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 4,10-di-tert-butyl-bis([1,2,3]dithiazolo)[5,4-a:5',4'-h]phenazinediium 
 bis(tetrachlorogallate), solvate with acetonitrile
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 N4 S4, 2(Cl4 Ga), 2(C2 H3 N)'
_chemical_formula_sum            'C24 H26 Cl8 Ga2 N6 S4'
_chemical_formula_weight         949.79

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'
S S 0.1246 0.1234 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   17.0008(15)
_cell_length_b                   12.4285(12)
_cell_length_c                   18.4315(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3894.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4645
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      23.32

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.174
_shelx_estimated_absorpt_T_min   0.517
_shelx_estimated_absorpt_T_max   0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38728
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_full        25.053
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3444
_reflns_number_gt                2328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+55.9605P] 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         3444
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1723
_refine_ls_wR_factor_gt          0.1489
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.006
_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
Ga1 Ga 0.03995(6) 0.70407(7) 0.14753(5) 0.0324(3) Uani 1 1 d . . . . .
Cl1 Cl 0.01274(17) 0.61252(17) 0.24492(12) 0.0500(7) Uani 1 1 d . . . . .
Cl2 Cl 0.00262(15) 0.61220(17) 0.05362(11) 0.0440(6) Uani 1 1 d . . . . .
Cl3 Cl -0.02200(16) 0.85736(17) 0.15192(13) 0.0501(6) Uani 1 1 d . . . . .
Cl4 Cl 0.16529(15) 0.7340(2) 0.14028(15) 0.0567(7) Uani 1 1 d . . . . .
S1 S -0.02253(12) 0.87093(15) 0.34638(12) 0.0320(5) Uani 1 1 d . . . . .
S2 S -0.08502(11) 0.74986(17) 0.39237(11) 0.0273(4) Uani 1 1 d . . . . .
N1 N 0.0736(4) 0.4581(5) 0.5260(3) 0.0223(13) Uani 1 1 d . . . . .
C12 C -0.0026(4) 0.6893(6) 0.4224(4) 0.0231(16) Uani 1 1 d . . . . .
N3 N 0.0637(4) 0.8326(5) 0.3671(3) 0.0295(15) Uani 1 1 d . . . . .
N4 N 0.1793(5) 0.4192(7) 0.1706(6) 0.066(3) Uani 1 1 d . . . . .
C1 C 0.2200(6) 0.8732(7) 0.4416(6) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.1796 0.9138 0.4153 0.074 Uiso 1 1 calc R U . . .
H4 H 0.2716 0.9063 0.4332 0.074 Uiso 1 1 calc R U . . .
H5 H 0.2082 0.8741 0.4936 0.074 Uiso 1 1 calc R U . . .
C2 C 0.2212(5) 0.7574(7) 0.4145(4) 0.0323(19) Uani 1 1 d . . . . .
C3 C 0.1446(4) 0.7000(6) 0.4316(4) 0.0250(17) Uani 1 1 d . . . . .
C4 C 0.1405(5) 0.6068(6) 0.4719(4) 0.0258(17) Uani 1 1 d . . . . .
H10 H 0.1882 0.5780 0.4905 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0696(5) 0.5514(6) 0.4872(4) 0.0243(17) Uani 1 1 d . . . . .
C6 C -0.0056(4) 0.5909(6) 0.4627(4) 0.0234(17) Uani 1 1 d . . . . .
C7 C 0.0692(5) 0.7412(6) 0.4058(4) 0.0253(17) Uani 1 1 d . . . . .
C8 C 0.2327(6) 0.7547(9) 0.3311(5) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.2316 0.6800 0.3141 0.081 Uiso 1 1 calc R U . . .
H2 H 0.2835 0.7872 0.3187 0.081 Uiso 1 1 calc R U . . .
H9 H 0.1903 0.7953 0.3076 0.081 Uiso 1 1 calc R U . . .
C9 C 0.2915(5) 0.6989(8) 0.4495(6) 0.050(3) Uani 1 1 d . . . . .
H7 H 0.2821 0.6906 0.5017 0.075 Uiso 1 1 calc R U . . .
H6 H 0.3395 0.7410 0.4418 0.075 Uiso 1 1 calc R U . . .
H8 H 0.2977 0.6277 0.4273 0.075 Uiso 1 1 calc R U . . .
C10 C 0.2365(6) 0.4592(8) 0.1826(6) 0.048(2) Uani 1 1 d . . . . .
C11 C 0.3107(6) 0.5137(9) 0.1997(7) 0.068(3) Uani 1 1 d . . . . .
H13 H 0.3000 0.5887 0.2129 0.102 Uiso 1 1 calc R U . . .
H11 H 0.3453 0.5117 0.1572 0.102 Uiso 1 1 calc R U . . .
H12 H 0.3363 0.4771 0.2404 0.102 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
Ga1 Cl4 2.167(3) . ?
Ga1 Cl2 2.168(2) . ?
Ga1 Cl1 2.175(2) . ?
Ga1 Cl3 2.178(2) . ?
S1 N3 1.588(7) . ?
S1 S2 2.028(3) . ?
S2 C12 1.685(7) . ?
N1 C6 1.322(9) 5_566 ?
N1 C5 1.364(9) . ?
C12 C7 1.414(10) . ?
C12 C6 1.432(10) . ?
N3 C7 1.345(10) . ?
N4 C10 1.114(12) . ?
C1 C2 1.524(12) . ?
C1 H1 0.9800 . ?
C1 H4 0.9800 . ?
C1 H5 0.9800 . ?
C2 C3 1.519(10) . ?
C2 C9 1.540(12) . ?
C2 C8 1.551(12) . ?
C3 C4 1.377(10) . ?
C3 C7 1.459(11) . ?
C4 C5 1.417(11) . ?
C4 H10 0.9500 . ?
C5 C6 1.442(10) . ?
C6 N1 1.322(9) 5_566 ?
C8 H3 0.9800 . ?
C8 H2 0.9800 . ?
C8 H9 0.9800 . ?
C9 H7 0.9800 . ?
C9 H6 0.9800 . ?
C9 H8 0.9800 . ?
C10 C11 1.465(14) . ?
C11 H13 0.9800 . ?
C11 H11 0.9800 . ?
C11 H12 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
Cl4 Ga1 Cl2 109.21(11) . . ?
Cl4 Ga1 Cl1 110.47(11) . . ?
Cl2 Ga1 Cl1 108.72(9) . . ?
Cl4 Ga1 Cl3 109.12(11) . . ?
Cl2 Ga1 Cl3 110.41(10) . . ?
Cl1 Ga1 Cl3 108.90(10) . . ?
N3 S1 S2 99.2(2) . . ?
C12 S2 S1 91.9(3) . . ?
C6 N1 C5 115.5(6) 5_566 . ?
C7 C12 C6 122.2(7) . . ?
C7 C12 S2 116.3(6) . . ?
C6 C12 S2 121.5(6) . . ?
C7 N3 S1 116.4(5) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H4 109.5 . . ?
H1 C1 H4 109.5 . . ?
C2 C1 H5 109.5 . . ?
H1 C1 H5 109.5 . . ?
H4 C1 H5 109.5 . . ?
C3 C2 C9 110.9(7) . . ?
C3 C2 C1 111.4(7) . . ?
C9 C2 C1 108.6(7) . . ?
C3 C2 C8 107.7(7) . . ?
C9 C2 C8 107.9(8) . . ?
C1 C2 C8 110.3(8) . . ?
C4 C3 C7 115.3(7) . . ?
C4 C3 C2 123.3(7) . . ?
C7 C3 C2 121.4(7) . . ?
C3 C4 C5 124.0(7) . . ?
C3 C4 H10 118.0 . . ?
C5 C4 H10 118.0 . . ?
N1 C5 C4 118.4(7) . . ?
N1 C5 C6 119.8(7) . . ?
C4 C5 C6 121.8(7) . . ?
N1 C6 C12 120.4(7) 5_566 . ?
N1 C6 C5 124.7(7) 5_566 . ?
C12 C6 C5 114.9(7) . . ?
N3 C7 C12 116.1(7) . . ?
N3 C7 C3 122.0(7) . . ?
C12 C7 C3 121.8(7) . . ?
C2 C8 H3 109.5 . . ?
C2 C8 H2 109.5 . . ?
H3 C8 H2 109.5 . . ?
C2 C8 H9 109.5 . . ?
H3 C8 H9 109.5 . . ?
H2 C8 H9 109.5 . . ?
C2 C9 H7 109.5 . . ?
C2 C9 H6 109.5 . . ?
H7 C9 H6 109.5 . . ?
C2 C9 H8 109.5 . . ?
H7 C9 H8 109.5 . . ?
H6 C9 H8 109.5 . . ?
N4 C10 C11 178.5(12) . . ?
C10 C11 H13 109.5 . . ?
C10 C11 H11 109.5 . . ?
H13 C11 H11 109.5 . . ?
C10 C11 H12 109.5 . . ?
H13 C11 H12 109.5 . . ?
H11 C11 H12 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
S1 S2 C12 C7 0.2(6) . . . . ?
S1 S2 C12 C6 -180.0(6) . . . . ?
S2 S1 N3 C7 -0.7(6) . . . . ?
C9 C2 C3 C4 -1.3(11) . . . . ?
C1 C2 C3 C4 -122.5(8) . . . . ?
C8 C2 C3 C4 116.5(9) . . . . ?
C9 C2 C3 C7 178.7(7) . . . . ?
C1 C2 C3 C7 57.6(10) . . . . ?
C8 C2 C3 C7 -63.4(10) . . . . ?
C7 C3 C4 C5 1.1(11) . . . . ?
C2 C3 C4 C5 -178.9(7) . . . . ?
C6 N1 C5 C4 -178.7(7) 5_566 . . . ?
C6 N1 C5 C6 1.1(11) 5_566 . . . ?
C3 C4 C5 N1 178.2(7) . . . . ?
C3 C4 C5 C6 -1.6(11) . . . . ?
C7 C12 C6 N1 -176.5(7) . . . 5_566 ?
S2 C12 C6 N1 3.7(10) . . . 5_566 ?
C7 C12 C6 C5 2.2(10) . . . . ?
S2 C12 C6 C5 -177.6(5) . . . . ?
N1 C5 C6 N1 -1.2(12) . . . 5_566 ?
C4 C5 C6 N1 178.5(7) . . . 5_566 ?
N1 C5 C6 C12 -179.9(6) . . . . ?
C4 C5 C6 C12 -0.1(10) . . . . ?
S1 N3 C7 C12 0.9(9) . . . . ?
S1 N3 C7 C3 -176.7(6) . . . . ?
C6 C12 C7 N3 179.5(7) . . . . ?
S2 C12 C7 N3 -0.7(9) . . . . ?
C6 C12 C7 C3 -2.8(11) . . . . ?
S2 C12 C7 C3 177.0(6) . . . . ?
C4 C3 C7 N3 178.6(7) . . . . ?
C2 C3 C7 N3 -1.4(11) . . . . ?
C4 C3 C7 C12 1.1(11) . . . . ?
C2 C3 C7 C12 -179.0(7) . . . . ?

_refine_diff_density_max         0.662
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_GaCl4_m632
_database_code_depnum_ccdc_archive 'CCDC 1910729'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
; Institute of Organic Chemistry, Novosibirsk
Russia
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 C20 H18 N4 S4, Cl4 Ga
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H18 N4 S4, Cl4 Ga'
_chemical_formula_sum            'C20 H18 Cl4 Ga N4 S4'
_chemical_formula_weight         654.14

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'
S S 0.1246 0.1234 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'

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

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

_cell_length_a                   15.6419(11)
_cell_length_b                   6.7683(5)
_cell_length_c                   25.762(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.258(5)
_cell_angle_gamma                90
_cell_volume                     2683.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5386
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      24.90

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.753
_shelx_estimated_absorpt_T_min   0.301
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8055
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21368
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.115
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2577
_reflns_number_gt                1962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1290P)²+65.1111P] 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         2577
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0961
_refine_ls_wR_factor_ref         0.2951
_refine_ls_wR_factor_gt          0.2633
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.008
_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
Cl4 Cl 0.5872(7) 0.8884(16) 0.6805(7) 0.192(6) Uani 0.5 1 d . . P . .
Ga1 Ga 0.56199(16) 0.5769(4) 0.67074(10) 0.0736(9) Uani 0.5 1 d . . P A 1
Cl1 Cl 0.6088(3) 0.5000 0.60407(17) 0.105(2) Uani 0.5 2 d S T P A 1
Cl2 Cl 0.4260(3) 0.5000 0.6607(2) 0.0927(15) Uani 0.5 2 d S T P A 1
Cl3 Cl 0.6383(4) 0.5000 0.7406(2) 0.220(6) Uani 0.5 2 d S T P A 1
Cl1A Cl 0.6088(3) 0.5000 0.60407(17) 0.105(2) Uani 0.5 2 d S T P B 2
Cl2A Cl 0.4260(3) 0.5000 0.6607(2) 0.0927(15) Uani 0.5 2 d S T P C 2
Cl3A Cl 0.6383(4) 0.5000 0.7406(2) 0.220(6) Uani 0.5 2 d S T P D 2
S1 S 0.80418(16) 0.5000 0.57832(11) 0.0318(7) Uani 1 2 d S T P . .
S2 S 1.18505(19) 0.5000 0.34036(11) 0.0401(7) Uani 1 2 d S T P . .
N6 N 0.9066(5) 0.5000 0.4904(3) 0.0257(17) Uani 1 2 d S T P . .
N3 N 1.0808(6) 0.5000 0.3247(4) 0.040(2) Uani 1 2 d S T P . .
C6B C 0.9152(6) 0.5000 0.5838(4) 0.025(2) Uani 1 2 d S T P . .
C3A C 1.0357(7) 0.5000 0.3639(4) 0.030(2) Uani 1 2 d S T P . .
C4 C 0.9410(7) 0.5000 0.3551(4) 0.031(2) Uani 1 2 d S T P . .
C5 C 0.9031(6) 0.5000 0.3981(4) 0.031(2) Uani 1 2 d S T P . .
H4A H 0.8427 0.5000 0.3932 0.038 Uiso 1 2 calc R U P . .
C6A C 0.9564(6) 0.5000 0.5403(4) 0.024(2) Uani 1 2 d S T P . .
C5A C 0.9512(6) 0.5000 0.4511(4) 0.024(2) Uani 1 2 d S T P . .
C7 C 0.8887(8) 0.5000 0.2987(5) 0.046(3) Uani 1 2 d S T P . .
C9 C 0.7905(8) 0.5000 0.2998(6) 0.065(4) Uani 1 2 d S T P . .
H14A H 0.7760 0.6148 0.3183 0.097 Uiso 0.5 1 calc R U P . .
H14B H 0.7585 0.5019 0.2644 0.097 Uiso 0.5 2 calc R U P . .
H14C H 0.7757 0.3832 0.3175 0.097 Uiso 0.25 1 calc R U P . .
C8 C 0.9103(7) 0.3175(19) 0.2692(4) 0.074(3) Uani 1 1 d . . . . .
H15A H 0.8968 0.2013 0.2876 0.111 Uiso 1 1 calc R U . . .
H15B H 0.8766 0.3180 0.2342 0.111 Uiso 1 1 calc R U . . .
H15C H 0.9710 0.3180 0.2673 0.111 Uiso 1 1 calc R U . . .
S1' S 0.59872(18) 0.5000 0.86876(11) 0.0356(7) Uani 1 2 d S T P . .
S2' S 0.7297(2) 0.5000 0.86443(12) 0.0444(8) Uani 1 2 d S T P . .
N6' N 0.4724(5) 0.5000 0.9441(3) 0.0280(18) Uani 1 2 d S T P . .
N3' N 0.7693(6) 0.5000 0.9267(4) 0.040(2) Uani 1 2 d S T P . .
C6B' C 0.6226(7) 0.5000 0.9363(4) 0.029(2) Uani 1 2 d S T P . .
C3A' C 0.7122(7) 0.5000 0.9594(4) 0.034(2) Uani 1 2 d S T P . .
C4' C 0.2613(7) 0.5000 0.9844(5) 0.036(2) Uani 1 2 d S T P . .
C5' C 0.3247(7) 0.5000 0.9545(4) 0.035(2) Uani 1 2 d S T P . .
H10A H 0.3083 0.5000 0.9180 0.042 Uiso 1 2 calc R U P . .
C5A' C 0.4150(6) 0.5000 0.9764(4) 0.027(2) Uani 1 2 d S T P . .
C6A' C 0.5573(7) 0.5000 0.9677(4) 0.028(2) Uani 1 2 d S T P . .
C7' C 0.1633(7) 0.5000 0.9583(6) 0.050(3) Uani 1 2 d S T P . .
C9' C 0.1196(7) 0.3135(19) 0.9763(5) 0.079(3) Uani 1 1 d . . . . .
H17A H 0.1263 0.3129 1.0141 0.118 Uiso 1 1 calc R U . . .
H17B H 0.0589 0.3140 0.9612 0.118 Uiso 1 1 calc R U . . .
H17C H 0.1465 0.1978 0.9648 0.118 Uiso 1 1 calc R U . . .
C8' C 0.1522(10) 0.5000 0.8975(6) 0.070(4) Uani 1 2 d S T P . .
H18A H 0.0915 0.5000 0.8824 0.105 Uiso 1 2 calc R U P . .
H18B H 0.1792 0.6158 0.8861 0.105 Uiso 0.25 1 calc R U P . .
H18C H 0.1792 0.3842 0.8861 0.105 Uiso 0.25 1 calc R U P . .


_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
Cl4 Cl4 1.51(2) 6_575 ?
Cl4 Ga1 2.152(10) . ?
Ga1 Ga1 1.040(6) 6_565 ?
Ga1 Cl3 2.042(6) . ?
Ga1 Cl1 2.051(5) . ?
Ga1 Cl2 2.160(5) . ?
Cl1 Ga1 2.051(5) 6_565 ?
Cl2 Ga1 2.160(5) 6_565 ?
Cl3 Ga1 2.042(6) 6_565 ?
S1 C6B 1.717(9) . ?
S1 S2 2.072(4) 5_766 ?
S2 N3 1.609(10) . ?
S2 S1 2.072(4) 5_766 ?
N6 C5A 1.327(13) . ?
N6 C6A 1.380(13) . ?
N3 C3A 1.332(13) . ?
C6B C6A 1.388(14) . ?
C6B C3A 1.426(14) 5_766 ?
C3A C6B 1.426(14) 5_766 ?
C3A C4 1.459(15) . ?
C4 C5 1.345(15) . ?
C4 C7 1.536(15) . ?
C5 C5A 1.439(14) . ?
C5 H4A 0.9300 . ?
C6A C5A 1.423(13) 5_766 ?
C5A C6A 1.423(13) 5_766 ?
C7 C8 1.518(13) . ?
C7 C8 1.518(13) 6_565 ?
C7 C9 1.542(18) . ?
C9 H14A 0.9600 . ?
C9 H14B 0.9600 . ?
C9 H14C 0.9600 . ?
C8 H15A 0.9600 . ?
C8 H15B 0.9600 . ?
C8 H15C 0.9600 . ?
S1' C6B' 1.713(11) . ?
S1' S2' 2.072(4) . ?
S2' N3' 1.613(10) . ?
N6' C5A' 1.328(13) . ?
N6' C6A' 1.359(13) . ?
N3' C3A' 1.333(14) . ?
C6B' C6A' 1.412(14) . ?
C6B' C3A' 1.421(15) . ?
C3A' C4' 1.435(16) 5_667 ?
C4' C5' 1.358(16) . ?
C4' C3A' 1.435(16) 5_667 ?
C4' C7' 1.561(15) . ?
C5' C5A' 1.425(15) . ?
C5' H10A 0.9300 . ?
C5A' C6A' 1.429(14) 5_667 ?
C6A' C5A' 1.429(14) 5_667 ?
C7' C8' 1.55(2) . ?
C7' C9' 1.545(13) . ?
C7' C9' 1.545(13) 6_565 ?
C9' H17A 0.9600 . ?
C9' H17B 0.9600 . ?
C9' H17C 0.9600 . ?
C8' H18A 0.9600 . ?
C8' H18B 0.9600 . ?
C8' H18C 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
Cl4 Cl4 Ga1 168.5(4) 6_575 . ?
Ga1 Ga1 Cl3 75.24(9) 6_565 . ?
Ga1 Ga1 Cl1 75.31(8) 6_565 . ?
Cl3 Ga1 Cl1 115.7(2) . . ?
Ga1 Ga1 Cl4 168.5(4) 6_565 . ?
Cl3 Ga1 Cl4 94.6(5) . . ?
Cl1 Ga1 Cl4 105.2(4) . . ?
Ga1 Ga1 Cl2 76.06(8) 6_565 . ?
Cl3 Ga1 Cl2 116.9(2) . . ?
Cl1 Ga1 Cl2 109.2(2) . . ?
Cl4 Ga1 Cl2 114.0(3) . . ?
Ga1 Cl1 Ga1 29.39(17) . 6_565 ?
Ga1 Cl2 Ga1 27.86(16) 6_565 . ?
Ga1 Cl3 Ga1 29.51(18) 6_565 . ?
C6B S1 S2 91.0(4) . 5_766 ?
N3 S2 S1 98.7(4) . 5_766 ?
C5A N6 C6A 115.2(8) . . ?
C3A N3 S2 117.3(8) . . ?
C6A C6B C3A 120.9(9) . 5_766 ?
C6A C6B S1 122.8(8) . . ?
C3A C6B S1 116.3(7) 5_766 . ?
N3 C3A C6B 116.7(9) . 5_766 ?
N3 C3A C4 122.8(10) . . ?
C6B C3A C4 120.5(9) 5_766 . ?
C5 C4 C3A 117.1(9) . . ?
C5 C4 C7 122.7(10) . . ?
C3A C4 C7 120.1(9) . . ?
C4 C5 C5A 123.3(9) . . ?
C4 C5 H4A 118.4 . . ?
C5A C5 H4A 118.4 . . ?
C6B C6A N6 119.1(9) . . ?
C6B C6A C5A 118.7(9) . 5_766 ?
N6 C6A C5A 122.2(8) . 5_766 ?
N6 C5A C6A 122.6(9) . 5_766 ?
N6 C5A C5 117.9(9) . . ?
C6A C5A C5 119.5(9) 5_766 . ?
C8 C7 C8 108.9(12) . 6_565 ?
C8 C7 C9 108.7(7) . . ?
C8 C7 C9 108.7(7) 6_565 . ?
C8 C7 C4 110.2(7) . . ?
C8 C7 C4 110.2(7) 6_565 . ?
C9 C7 C4 110.2(10) . . ?
C7 C9 H14A 109.5 . . ?
C7 C9 H14B 109.5 . . ?
H14A C9 H14B 109.5 . . ?
C7 C9 H14C 109.5 . . ?
H14A C9 H14C 109.5 . . ?
H14B C9 H14C 109.5 . . ?
C7 C8 H15A 109.5 . . ?
C7 C8 H15B 109.5 . . ?
H15A C8 H15B 109.5 . . ?
C7 C8 H15C 109.5 . . ?
H15A C8 H15C 109.5 . . ?
H15B C8 H15C 109.5 . . ?
C6B' S1' S2' 90.9(4) . . ?
N3' S2' S1' 98.9(4) . . ?
C5A' N6' C6A' 115.8(9) . . ?
C3A' N3' S2' 116.5(8) . . ?
C6A' C6B' C3A' 121.3(10) . . ?
C6A' C6B' S1' 122.2(8) . . ?
C3A' C6B' S1' 116.5(8) . . ?
N3' C3A' C6B' 117.2(10) . . ?
N3' C3A' C4' 122.2(10) . 5_667 ?
C6B' C3A' C4' 120.6(9) . 5_667 ?
C5' C4' C3A' 117.6(10) . 5_667 ?
C5' C4' C7' 121.1(11) . . ?
C3A' C4' C7' 121.3(10) 5_667 . ?
C4' C5' C5A' 123.3(10) . . ?
C4' C5' H10A 118.3 . . ?
C5A' C5' H10A 118.3 . . ?
N6' C5A' C6A' 121.0(9) . 5_667 ?
N6' C5A' C5' 119.0(10) . . ?
C6A' C5A' C5' 119.9(9) 5_667 . ?
N6' C6A' C6B' 119.5(9) . . ?
N6' C6A' C5A' 123.2(9) . 5_667 ?
C6B' C6A' C5A' 117.2(9) . 5_667 ?
C8' C7' C4' 111.1(11) . . ?
C8' C7' C9' 109.2(8) . . ?
C4' C7' C9' 108.9(7) . . ?
C8' C7' C9' 109.2(8) . 6_565 ?
C4' C7' C9' 108.9(7) . 6_565 ?
C9' C7' C9' 109.6(12) . 6_565 ?
C7' C9' H17A 109.5 . . ?
C7' C9' H17B 109.5 . . ?
H17A C9' H17B 109.5 . . ?
C7' C9' H17C 109.5 . . ?
H17A C9' H17C 109.5 . . ?
H17B C9' H17C 109.5 . . ?
C7' C8' H18A 109.5 . . ?
C7' C8' H18B 109.5 . . ?
H18A C8' H18B 109.5 . . ?
C7' C8' H18C 109.5 . . ?
H18A C8' H18C 109.5 . . ?
H18B C8' H18C 109.5 . . ?

_refine_diff_density_max         1.004
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.187

####################################################################### 
# 
# 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_m675
_database_code_depnum_ccdc_archive 'CCDC 1910728'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk 
Russia
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"4,7-di-tert-butylbis[1,2,3]dithiazolo[4'5':3,4;5',4':8,9]dibenzo [c,e][1?4?2,2,7]thiadiazepine"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 N4 S5 [+ solvent]'
_chemical_formula_sum            'C20 H20 N4 S5'
_chemical_formula_weight         476.70

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'
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           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

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

_cell_length_a                   26.008(5)
_cell_length_b                   7.0295(14)
_cell_length_c                   14.980(3)
_cell_angle_alpha                90
_cell_angle_beta                 120.32(3)
_cell_angle_gamma                90
_cell_volume                     2364.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3089
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      23.86

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.504
_shelx_estimated_absorpt_T_min   0.660
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8821
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23626
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.729
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2941
_reflns_number_gt                1878
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+0.8543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2941
_refine_ls_number_parameters     201
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.23859(5) 0.0000 0.22593(8) 0.0348(3) Uani 1 2 d S T P . .
S5 S 0.35718(4) 0.0000 0.11311(8) 0.0347(3) Uani 1 2 d S T P . .
S1 S 0.15573(5) 0.0000 0.21568(8) 0.0417(3) Uani 1 2 d S T P . .
S4 S 0.39595(4) 0.0000 -0.12714(8) 0.0374(3) Uani 1 2 d S T P . .
S3 S 0.37628(5) 0.0000 -0.28001(9) 0.0471(3) Uani 1 2 d S T P . .
C7 C 0.32085(15) 0.0000 -0.1657(3) 0.0255(8) Uani 1 2 d S T P . .
C1 C 0.14151(17) 0.0000 0.0370(3) 0.0264(8) Uani 1 2 d S T P . .
N1 N 0.11312(15) 0.0000 0.0895(2) 0.0352(8) Uani 1 2 d S T P . .
C3 C 0.24093(15) 0.0000 0.0473(3) 0.0233(8) Uani 1 2 d S T P . .
C6 C 0.30312(16) 0.0000 -0.0920(3) 0.0241(8) Uani 1 2 d S T P . .
N4 N 0.30086(13) 0.0000 0.1229(2) 0.0299(7) Uani 1 2 d S T P . .
C5 C 0.24000(15) 0.0000 -0.1266(3) 0.0222(8) Uani 1 2 d S T P . .
C8 C 0.28079(17) 0.0000 -0.2763(3) 0.0286(9) Uani 1 2 d S T P . .
C9 C 0.21788(17) 0.0000 -0.3125(3) 0.0301(9) Uani 1 2 d S T P . .
C16 C 0.17134(19) 0.0000 -0.4280(3) 0.0470(12) Uani 1 2 d S T P . .
C2 C 0.20547(17) 0.0000 0.0921(3) 0.0252(8) Uani 1 2 d S T P . .
N3 N 0.35219(14) 0.0000 0.0061(3) 0.0350(8) Uani 1 2 d S T P . .
C12 C 0.11172(17) 0.0000 -0.0742(3) 0.0289(8) Uani 1 2 d S T P . .
N2 N 0.30337(15) 0.0000 -0.3382(3) 0.0390(8) Uani 1 2 d S T P . .
C4 C 0.21250(15) 0.0000 -0.0642(3) 0.0226(8) Uani 1 2 d S T P . .
C11 C 0.14791(17) 0.0000 -0.1164(3) 0.0303(9) Uani 1 2 d DS T P . .
C10 C 0.20213(18) 0.0000 -0.2385(3) 0.0306(9) Uani 1 2 d DS T P . .
C18 C 0.1074(2) 0.0000 -0.4468(4) 0.075(2) Uani 1 2 d DS T P . .
C13 C 0.04353(16) 0.0000 -0.1422(3) 0.0365(10) Uani 1 2 d S T P . .
C14 C 0.01743(13) 0.1771(5) -0.1198(3) 0.0516(9) Uani 1 1 d . . . . .
H14A H 0.0298 0.1807 -0.0477 0.077 Uiso 1 1 calc R U . . .
H14B H 0.0314 0.2891 -0.1377 0.077 Uiso 1 1 calc R U . . .
H14C H -0.0253 0.1725 -0.1602 0.077 Uiso 1 1 calc R U . . .
C15 C 0.0230(3) 0.0000 -0.2565(4) 0.070(2) Uani 1 2 d S T P . .
C17 C 0.1787(2) 0.1803(8) -0.4785(3) 0.0765(14) Uani 1 1 d . . . . .
H15A H -0.015(3) 0.0000 -0.287(4) 0.070(17) Uiso 1 2 d S . P . .
H15B H 0.0340(16) 0.113(5) -0.279(3) 0.067(11) Uiso 1 1 d . . . . .
H11 H 0.1272(16) 0.0000 -0.1842(9) 0.043(12) Uiso 1 2 d DS . P . .
H18A H 0.0797(17) 0.0000 -0.5186(10) 0.089(19) Uiso 1 2 d DS . P . .
H17A H 0.1697(18) 0.317(7) -0.447(3) 0.100(15) Uiso 1 1 d . . . . .
H17B H 0.1517(19) 0.185(6) -0.543(4) 0.090(14) Uiso 1 1 d . . . . .
H18B H 0.1023(14) 0.113(3) -0.4166(18) 0.073(12) Uiso 1 1 d D . . . .
H10 H 0.1632(5) 0.0000 -0.268(3) 0.063(16) Uiso 1 2 d DS . P . .
H17C H 0.215(2) 0.188(6) -0.473(3) 0.088(15) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C2 1.738(4) . ?
S2 S1 2.0816(16) . ?
S5 N3 1.541(3) . ?
S5 N4 1.544(3) . ?
S1 N1 1.638(3) . ?
S4 C7 1.735(4) . ?
S4 S3 2.0792(17) . ?
S3 N2 1.639(4) . ?
C7 C6 1.396(5) . ?
C7 C8 1.444(5) . ?
C1 N1 1.323(5) . ?
C1 C2 1.436(5) . ?
C1 C12 1.439(5) . ?
C3 C2 1.387(5) . ?
C3 N4 1.389(4) . ?
C3 C4 1.446(5) . ?
C6 N3 1.377(5) . ?
C6 C5 1.451(5) . ?
C5 C4 1.435(5) . ?
C5 C10 1.454(5) . ?
C8 N2 1.325(5) . ?
C8 C9 1.441(5) . ?
C9 C10 1.361(5) . ?
C9 C16 1.531(6) . ?
C16 C17 1.537(5) . ?
C16 C17 1.537(5) 6 ?
C16 C18 1.540(7) . ?
C12 C11 1.374(5) . ?
C12 C13 1.536(5) . ?
C4 C11 1.452(5) . ?
C13 C15 1.514(7) . ?
C13 C14 1.534(4) 6 ?
C13 C14 1.534(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S2 S1 91.33(14) . . ?
N3 S5 N4 120.83(17) . . ?
N1 S1 S2 99.06(13) . . ?
C7 S4 S3 91.33(14) . . ?
N2 S3 S4 99.27(13) . . ?
C6 C7 C8 124.9(3) . . ?
C6 C7 S4 120.2(3) . . ?
C8 C7 S4 114.9(3) . . ?
N1 C1 C2 119.4(3) . . ?
N1 C1 C12 123.5(3) . . ?
C2 C1 C12 117.1(3) . . ?
C1 N1 S1 115.5(3) . . ?
C2 C3 N4 110.7(3) . . ?
C2 C3 C4 118.8(3) . . ?
N4 C3 C4 130.6(3) . . ?
N3 C6 C7 110.3(3) . . ?
N3 C6 C5 130.8(3) . . ?
C7 C6 C5 118.9(3) . . ?
C3 N4 S5 130.6(3) . . ?
C4 C5 C6 127.8(3) . . ?
C4 C5 C10 118.7(3) . . ?
C6 C5 C10 113.4(3) . . ?
N2 C8 C9 123.8(4) . . ?
N2 C8 C7 119.0(3) . . ?
C9 C8 C7 117.2(3) . . ?
C10 C9 C8 116.4(3) . . ?
C10 C9 C16 121.9(4) . . ?
C8 C9 C16 121.7(3) . . ?
C9 C16 C17 109.4(3) . . ?
C9 C16 C17 109.4(3) . 6 ?
C17 C16 C17 111.1(5) . 6 ?
C9 C16 C18 111.8(4) . . ?
C17 C16 C18 107.5(3) . . ?
C17 C16 C18 107.5(3) 6 . ?
C3 C2 C1 125.6(3) . . ?
C3 C2 S2 119.6(3) . . ?
C1 C2 S2 114.7(3) . . ?
C6 N3 S5 131.0(3) . . ?
C11 C12 C1 116.0(3) . . ?
C11 C12 C13 121.7(4) . . ?
C1 C12 C13 122.3(3) . . ?
C8 N2 S3 115.5(3) . . ?
C5 C4 C3 128.3(3) . . ?
C5 C4 C11 118.1(3) . . ?
C3 C4 C11 113.6(3) . . ?
C12 C11 C4 128.9(4) . . ?
C9 C10 C5 129.2(4) . . ?
C15 C13 C12 112.3(4) . . ?
C15 C13 C14 107.7(2) . 6 ?
C12 C13 C14 110.2(2) . 6 ?
C15 C13 C14 107.7(2) . . ?
C12 C13 C14 110.2(2) . . ?
C14 C13 C14 108.5(3) 6 . ?

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.072



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

data_3_TfO_m694
_database_code_depnum_ccdc_archive 'CCDC 1910732'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
; Vorozhtsov Institute of Organic Chemistry, Novosibirsk
Russia
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 4-tert-butylbenzo[1,2-d:3,4-d']bis([1,2,3]dithiazolium) 
 bis(trifluoromethanesulfonate)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 N2 S4, 2(C F3 O3 S)'
_chemical_formula_sum            'C12 H10 F6 N2 O6 S6'
_chemical_formula_weight         584.58

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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9057(7)
_cell_length_b                   11.8661(12)
_cell_length_c                   13.7217(14)
_cell_angle_alpha                110.248(4)
_cell_angle_beta                 104.718(4)
_cell_angle_gamma                97.976(4)
_cell_volume                     1131.02(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5216
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      24.69

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.686
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7673
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19832
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.716
_diffrn_reflns_theta_max         26.132
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4485
_reflns_number_gt                3009
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+0.9836P] 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         4485
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
S1 S -0.00113(13) 0.71705(9) 1.01513(8) 0.0450(3) Uani 1 1 d . . . . .
S2 S -0.19921(12) 0.55621(9) 0.93319(7) 0.0400(3) Uani 1 1 d . . . . .
S3 S 0.35476(13) 0.49191(9) 0.64143(8) 0.0401(3) Uani 1 1 d . . . . .
S4 S 0.35746(12) 0.62258(9) 0.78504(7) 0.0382(2) Uani 1 1 d . . . . .
S5 S 0.40144(12) 1.30652(9) 0.87073(7) 0.0377(2) Uani 1 1 d . . . . .
S6 S 0.76091(13) 0.69356(10) 0.67032(8) 0.0450(3) Uani 1 1 d . . . . .
C12 C 0.8299(10) 0.8607(6) 0.7308(6) 0.0954(19) Uani 1 1 d . . . . .
F1 F 0.3621(8) 1.0933(4) 0.8828(4) 0.1527(19) Uani 1 1 d . . . . .
F2 F 0.5772(5) 1.1368(3) 0.8256(3) 0.1087(13) Uani 1 1 d . . . . .
F3 F 0.3067(5) 1.0821(3) 0.7200(3) 0.1213(14) Uani 1 1 d . . . . .
F4 F 0.9461(8) 0.9009(4) 0.8271(4) 0.183(3) Uani 1 1 d . . . . .
F5 F 0.6899(9) 0.9062(4) 0.7386(5) 0.169(2) Uani 1 1 d . . . . .
F6 F 0.9048(8) 0.9020(4) 0.6699(4) 0.166(2) Uani 1 1 d . . . . .
O1 O 0.2144(4) 1.3018(3) 0.8599(2) 0.0567(8) Uani 1 1 d . . . . .
O2 O 0.4605(4) 1.3497(3) 0.7965(2) 0.0585(8) Uani 1 1 d . . . . .
O3 O 0.5216(4) 1.3594(3) 0.9810(2) 0.0564(8) Uani 1 1 d . . . . .
O4 O 0.9217(4) 0.6551(4) 0.6666(3) 0.0819(12) Uani 1 1 d . . . . .
O5 O 0.6328(4) 0.6641(3) 0.5662(2) 0.0681(9) Uani 1 1 d . . . . .
O6 O 0.6855(4) 0.6641(3) 0.7465(3) 0.0623(8) Uani 1 1 d . . . . .
N1 N 0.1696(4) 0.3992(3) 0.6123(2) 0.0355(7) Uani 1 1 d . . . . .
N2 N 0.1221(4) 0.6917(3) 0.9385(2) 0.0401(7) Uani 1 1 d . . . . .
C1 C -0.1009(5) 0.5022(3) 0.8355(3) 0.0331(8) Uani 1 1 d . . . . .
C2 C -0.1786(5) 0.3887(3) 0.7432(3) 0.0337(8) Uani 1 1 d . . . . .
H10 H -0.2875 0.3393 0.7353 0.040 Uiso 1 1 calc R U . . .
C3 C -0.0963(5) 0.3498(3) 0.6649(3) 0.0321(8) Uani 1 1 d . . . . .
C4 C -0.1833(5) 0.2314(3) 0.5623(3) 0.0388(9) Uani 1 1 d . . . . .
C5 C -0.0581(6) 0.1416(4) 0.5592(4) 0.0595(12) Uani 1 1 d . . . . .
H9 H 0.0553 0.1792 0.5565 0.089 Uiso 1 1 calc R U . . .
H1 H -0.1141 0.0657 0.4953 0.089 Uiso 1 1 calc R U . . .
H8 H -0.0378 0.1242 0.6240 0.089 Uiso 1 1 calc R U . . .
C6 C -0.2146(6) 0.2624(4) 0.4604(3) 0.0512(10) Uani 1 1 d . . . . .
H4 H -0.2962 0.3153 0.4619 0.077 Uiso 1 1 calc R U . . .
H2 H -0.2656 0.1872 0.3954 0.077 Uiso 1 1 calc R U . . .
H3 H -0.1016 0.3041 0.4603 0.077 Uiso 1 1 calc R U . . .
C7 C -0.3666(6) 0.1660(4) 0.5596(4) 0.0600(12) Uani 1 1 d . . . . .
H5 H -0.3499 0.1412 0.6203 0.090 Uiso 1 1 calc R U . . .
H6 H -0.4204 0.0940 0.4920 0.090 Uiso 1 1 calc R U . . .
H7 H -0.4443 0.2217 0.5649 0.090 Uiso 1 1 calc R U . . .
C8 C 0.0759(4) 0.4293(3) 0.6833(3) 0.0305(8) Uani 1 1 d . . . . .
C9 C 0.1573(4) 0.5424(3) 0.7757(3) 0.0309(8) Uani 1 1 d . . . . .
C10 C 0.0641(4) 0.5836(3) 0.8534(3) 0.0313(8) Uani 1 1 d . . . . .
C11 C 0.4100(8) 1.1457(5) 0.8216(4) 0.0714(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N2 1.590(3) . ?
S1 S2 2.0370(14) . ?
S2 C1 1.698(3) . ?
S3 N1 1.570(3) . ?
S3 S4 2.0352(13) . ?
S4 C9 1.679(3) . ?
S5 O3 1.425(3) . ?
S5 O2 1.434(3) . ?
S5 O1 1.439(3) . ?
S5 C11 1.808(5) . ?
S6 O5 1.418(3) . ?
S6 O4 1.416(3) . ?
S6 O6 1.443(3) . ?
S6 C12 1.802(7) . ?
C12 F4 1.281(8) . ?
C12 F5 1.310(8) . ?
C12 F6 1.321(7) . ?
F1 C11 1.301(6) . ?
F2 C11 1.329(6) . ?
F3 C11 1.306(6) . ?
N1 C8 1.351(4) . ?
N2 C10 1.322(4) . ?
C1 C2 1.411(5) . ?
C1 C10 1.421(5) . ?
C2 C3 1.374(4) . ?
C2 H10 0.9300 . ?
C3 C8 1.453(5) . ?
C3 C4 1.517(5) . ?
C4 C7 1.531(5) . ?
C4 C6 1.535(5) . ?
C4 C5 1.549(5) . ?
C5 H9 0.9600 . ?
C5 H1 0.9600 . ?
C5 H8 0.9600 . ?
C6 H4 0.9600 . ?
C6 H2 0.9600 . ?
C6 H3 0.9600 . ?
C7 H5 0.9600 . ?
C7 H6 0.9600 . ?
C7 H7 0.9600 . ?
C8 C9 1.411(5) . ?
C9 C10 1.434(5) . ?

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
N2 S1 S2 99.38(12) . . ?
C1 S2 S1 92.22(13) . . ?
N1 S3 S4 99.13(11) . . ?
C9 S4 S3 91.55(12) . . ?
O3 S5 O2 115.0(2) . . ?
O3 S5 O1 114.89(17) . . ?
O2 S5 O1 113.31(18) . . ?
O3 S5 C11 104.0(2) . . ?
O2 S5 C11 103.3(2) . . ?
O1 S5 C11 104.4(2) . . ?
O5 S6 O4 114.8(2) . . ?
O5 S6 O6 114.2(2) . . ?
O4 S6 O6 113.50(19) . . ?
O5 S6 C12 104.3(3) . . ?
O4 S6 C12 105.1(3) . . ?
O6 S6 C12 103.2(3) . . ?
F4 C12 F5 108.5(7) . . ?
F4 C12 F6 107.8(6) . . ?
F5 C12 F6 108.9(6) . . ?
F4 C12 S6 111.2(5) . . ?
F5 C12 S6 110.1(5) . . ?
F6 C12 S6 110.3(5) . . ?
C8 N1 S3 117.2(3) . . ?
C10 N2 S1 115.4(3) . . ?
C2 C1 C10 122.9(3) . . ?
C2 C1 S2 123.1(3) . . ?
C10 C1 S2 113.9(3) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H10 119.4 . . ?
C1 C2 H10 119.4 . . ?
C2 C3 C8 116.9(3) . . ?
C2 C3 C4 121.7(3) . . ?
C8 C3 C4 121.4(3) . . ?
C3 C4 C7 111.8(3) . . ?
C3 C4 C6 109.5(3) . . ?
C7 C4 C6 107.8(3) . . ?
C3 C4 C5 109.2(3) . . ?
C7 C4 C5 108.3(3) . . ?
C6 C4 C5 110.3(3) . . ?
C4 C5 H9 109.5 . . ?
C4 C5 H1 109.5 . . ?
H9 C5 H1 109.5 . . ?
C4 C5 H8 109.5 . . ?
H9 C5 H8 109.5 . . ?
H1 C5 H8 109.5 . . ?
C4 C6 H4 109.5 . . ?
C4 C6 H2 109.5 . . ?
H4 C6 H2 109.5 . . ?
C4 C6 H3 109.5 . . ?
H4 C6 H3 109.5 . . ?
H2 C6 H3 109.5 . . ?
C4 C7 H5 109.5 . . ?
C4 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?
C4 C7 H7 109.5 . . ?
H5 C7 H7 109.5 . . ?
H6 C7 H7 109.5 . . ?
N1 C8 C9 115.3(3) . . ?
N1 C8 C3 121.8(3) . . ?
C9 C8 C3 122.9(3) . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 S4 116.9(2) . . ?
C10 C9 S4 124.1(3) . . ?
N2 C10 C1 119.1(3) . . ?
N2 C10 C9 123.9(3) . . ?
C1 C10 C9 117.0(3) . . ?
F1 C11 F3 108.7(5) . . ?
F1 C11 F2 107.3(5) . . ?
F3 C11 F2 107.0(5) . . ?
F1 C11 S5 110.7(4) . . ?
F3 C11 S5 112.5(4) . . ?
F2 C11 S5 110.5(4) . . ?

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
O5 S6 C12 F4 179.4(5) . . . . ?
O4 S6 C12 F4 -59.5(6) . . . . ?
O6 S6 C12 F4 59.7(6) . . . . ?
O5 S6 C12 F5 59.2(6) . . . . ?
O4 S6 C12 F5 -179.7(5) . . . . ?
O6 S6 C12 F5 -60.5(5) . . . . ?
O5 S6 C12 F6 -61.1(6) . . . . ?
O4 S6 C12 F6 60.0(6) . . . . ?
O6 S6 C12 F6 179.2(5) . . . . ?
S4 S3 N1 C8 -0.2(3) . . . . ?
S2 S1 N2 C10 -0.4(3) . . . . ?
S1 S2 C1 C2 -176.6(3) . . . . ?
S1 S2 C1 C10 1.5(3) . . . . ?
C10 C1 C2 C3 0.6(5) . . . . ?
S2 C1 C2 C3 178.6(3) . . . . ?
C1 C2 C3 C8 1.6(5) . . . . ?
C1 C2 C3 C4 -176.6(3) . . . . ?
C2 C3 C4 C7 0.1(5) . . . . ?
C8 C3 C4 C7 -178.1(3) . . . . ?
C2 C3 C4 C6 119.4(4) . . . . ?
C8 C3 C4 C6 -58.7(4) . . . . ?
C2 C3 C4 C5 -119.7(4) . . . . ?
C8 C3 C4 C5 62.1(4) . . . . ?
S3 N1 C8 C9 0.4(4) . . . . ?
S3 N1 C8 C3 -179.5(2) . . . . ?
C2 C3 C8 N1 179.1(3) . . . . ?
C4 C3 C8 N1 -2.6(5) . . . . ?
C2 C3 C8 C9 -0.8(5) . . . . ?
C4 C3 C8 C9 177.5(3) . . . . ?
N1 C8 C9 C10 177.9(3) . . . . ?
C3 C8 C9 C10 -2.2(5) . . . . ?
N1 C8 C9 S4 -0.4(4) . . . . ?
C3 C8 C9 S4 179.5(2) . . . . ?
S3 S4 C9 C8 0.2(3) . . . . ?
S3 S4 C9 C10 -178.0(3) . . . . ?
S1 N2 C10 C1 1.6(4) . . . . ?
S1 N2 C10 C9 -179.0(3) . . . . ?
C2 C1 C10 N2 175.9(3) . . . . ?
S2 C1 C10 N2 -2.2(4) . . . . ?
C2 C1 C10 C9 -3.5(5) . . . . ?
S2 C1 C10 C9 178.3(2) . . . . ?
C8 C9 C10 N2 -175.3(3) . . . . ?
S4 C9 C10 N2 2.9(5) . . . . ?
C8 C9 C10 C1 4.2(5) . . . . ?
S4 C9 C10 C1 -177.7(2) . . . . ?
O3 S5 C11 F1 58.5(5) . . . . ?
O2 S5 C11 F1 179.0(4) . . . . ?
O1 S5 C11 F1 -62.3(5) . . . . ?
O3 S5 C11 F3 -179.7(4) . . . . ?
O2 S5 C11 F3 -59.2(5) . . . . ?
O1 S5 C11 F3 59.5(5) . . . . ?
O3 S5 C11 F2 -60.3(4) . . . . ?
O2 S5 C11 F2 60.2(4) . . . . ?
O1 S5 C11 F2 178.9(4) . . . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_GaCl4_m698
_database_code_depnum_ccdc_archive 'CCDC 1910733'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
; Vorozhtsov Institute of Organic Chemistry, Novosibirsk
Russia
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 4,10-di-tert-butyl-bis([1,2,3]dithiazolo)[5,4-a:5',4'-h]phenazinediium 
 bis(tetrachlorogallate), solvate with toluene
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 N4 S4, 2(C6), 2(Cl4 Ga)'
_chemical_formula_sum            'C32 H20 Cl8 Ga2 N4 S4'
_chemical_formula_weight         1011.80

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'
S S 0.1246 0.1234 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.196(3)
_cell_length_b                   10.589(4)
_cell_length_c                   15.296(7)
_cell_angle_alpha                100.190(14)
_cell_angle_beta                 99.014(15)
_cell_angle_gamma                98.771(15)
_cell_volume                     1113.5(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3020
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      24.88

_exptl_crystal_description       needle-plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             502
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.905
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6774
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18286
_diffrn_reflns_av_unetI/netI     0.1060
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.755
_diffrn_reflns_theta_max         26.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4447
_reflns_number_gt                2699
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1156P)²+0.1111P] 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         4447
_refine_ls_number_parameters     258
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.2072
_refine_ls_wR_factor_gt          0.1762
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002

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
Ga1 Ga 0.48173(10) -0.11499(7) -0.20450(5) 0.0403(3) Uani 1 1 d . . . . .
Cl2 Cl 0.5359(3) 0.0771(2) -0.23801(16) 0.0631(6) Uani 1 1 d . . . . .
Cl3 Cl 0.7397(3) -0.1506(2) -0.12739(14) 0.0579(6) Uani 1 1 d . . . . .
Cl4 Cl 0.2487(3) -0.1239(2) -0.13082(18) 0.0735(7) Uani 1 1 d . . . . .
S1 S -0.0372(2) 0.92979(15) 0.24031(11) 0.0374(4) Uani 1 1 d . . . . .
S2 S -0.0665(2) 0.85240(14) 0.10696(10) 0.0324(4) Uani 1 1 d . . . . .
Cl1 Cl 0.3939(4) -0.2623(2) -0.32813(16) 0.0826(8) Uani 1 1 d . . . . .
N1 N 0.0417(6) 0.3838(4) 0.0258(3) 0.0233(10) Uani 1 1 d . . . . .
C10 C -0.0377(12) 0.6046(8) 0.3973(5) 0.054(2) Uani 1 1 d . . . . .
H10A H -0.0029 0.6026 0.4616 0.082 Uiso 1 1 calc R U . . .
H10B H -0.0703 0.6895 0.3913 0.082 Uiso 1 1 calc R U . . .
H10C H -0.1482 0.5353 0.3689 0.082 Uiso 1 1 calc R U . . .
N2 N 0.0195(7) 0.8107(5) 0.2822(3) 0.0321(12) Uani 1 1 d . . . . .
C1 C 0.3115(12) 0.6873(8) 0.3951(5) 0.053(2) Uani 1 1 d . . . . .
H2 H 0.4193 0.6704 0.3656 0.080 Uiso 1 1 calc R U . . .
H4 H 0.3442 0.6847 0.4593 0.080 Uiso 1 1 calc R U . . .
H1 H 0.2843 0.7736 0.3891 0.080 Uiso 1 1 calc R U . . .
C2 C 0.1343(10) 0.5827(6) 0.3501(4) 0.0399(16) Uani 1 1 d . . . . .
C3 C 0.0825(9) 0.5855(6) 0.2499(4) 0.0293(13) Uani 1 1 d . . . . .
C4 C 0.0792(8) 0.4843(6) 0.1827(4) 0.0289(13) Uani 1 1 d . . . . .
H7 H 0.1051 0.4050 0.1984 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0380(8) 0.4888(5) 0.0867(4) 0.0247(12) Uani 1 1 d . . . . .
C6 C -0.0051(7) 0.6041(5) 0.0596(4) 0.0217(12) Uani 1 1 d . . . . .
C7 C -0.0079(8) 0.7119(5) 0.1296(4) 0.0251(12) Uani 1 1 d . . . . .
C8 C 0.0317(8) 0.7045(6) 0.2226(4) 0.0272(13) Uani 1 1 d . . . . .
C9 C 0.1789(13) 0.4479(7) 0.3605(4) 0.056(2) Uani 1 1 d . . . . .
H5 H 0.0642 0.3808 0.3349 0.084 Uiso 1 1 calc R U . . .
H3 H 0.2183 0.4478 0.4248 0.084 Uiso 1 1 calc R U . . .
H6 H 0.2826 0.4293 0.3285 0.084 Uiso 1 1 calc R U . . .
C5S C 0.4559(16) 0.457(2) -0.1330(7) 0.069(5) Uani 0.5 1 d G U P . .
C4S C 0.4348(16) 0.5758(17) -0.0841(12) 0.103(8) Uani 0.5 1 d G U P . .
C6S C 0.4678(19) 0.5993(13) 0.0099(12) 0.092(10) Uani 0.5 1 d G U P . .
C5SA C 0.5218(19) 0.5037(19) 0.0549(7) 0.079(6) Uani 0.5 1 d G U P . .
C4SA C 0.5429(17) 0.3847(15) 0.0059(12) 0.060(7) Uani 0.5 1 d G U P . .
C6SA C 0.5099(16) 0.3612(14) -0.0880(12) 0.113(10) Uani 0.5 1 d G U P . .
C1S C -0.7436(13) -0.9718(11) -0.4808(7) 0.098(8) Uani 0.5 1 d G U P . .
C2S C -0.8932(18) -1.0463(11) -0.4544(7) 0.046(9) Uani 0.5 1 d G U P . .
C3S C -1.0814(15) -1.0369(14) -0.4862(9) 0.065(5) Uani 0.5 1 d G U P . .
C1SA C -1.1201(14) -0.9530(15) -0.5442(9) 0.103(19) Uani 0.5 1 d G U P . .
C2SA C -0.970(2) -0.8785(10) -0.5705(7) 0.090(7) Uani 0.5 1 d G U P . .
C3SA C -0.7823(17) -0.8879(10) -0.5388(7) 0.042(3) Uani 0.5 1 d G U P . .


_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
Ga1 Cl4 2.161(2) . ?
Ga1 Cl3 2.160(2) . ?
Ga1 Cl1 2.166(3) . ?
Ga1 Cl2 2.177(2) . ?
S1 N2 1.590(5) . ?
S1 S2 2.024(2) . ?
S2 C7 1.685(6) . ?
N1 C6 1.325(7) 2_565 ?
N1 C5 1.325(7) . ?
C10 C2 1.554(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N2 C8 1.340(8) . ?
C1 C2 1.533(10) . ?
C1 H2 0.9800 . ?
C1 H4 0.9800 . ?
C1 H1 0.9800 . ?
C2 C3 1.526(8) . ?
C2 C9 1.539(9) . ?
C3 C4 1.342(8) . ?
C3 C8 1.474(8) . ?
C4 C5 1.461(8) . ?
C4 H7 0.9500 . ?
C5 C6 1.419(8) . ?
C6 N1 1.325(7) 2_565 ?
C6 C7 1.425(8) . ?
C7 C8 1.426(8) . ?
C9 H5 0.9800 . ?
C9 H3 0.9800 . ?
C9 H6 0.9800 . ?
C5S C5SA 1.17(2) 2_665 ?
C5S C4S 1.3900 . ?
C5S C6SA 1.3900 . ?
C5S C6S 2.09(3) 2_665 ?
C4S C5SA 1.08(2) 2_665 ?
C4S C4SA 1.17(4) 2_665 ?
C4S C6S 1.3900 . ?
C6S C4SA 0.33(4) 2_665 ?
C6S C6SA 1.17(3) 2_665 ?
C6S C5SA 1.3900 . ?
C6S C5SA 1.36(3) 2_665 ?
C6S C5S 2.09(2) 2_665 ?
C5SA C4S 1.08(4) 2_665 ?
C5SA C5S 1.17(2) 2_665 ?
C5SA C4SA 1.3900 . ?
C5SA C6S 1.36(3) 2_665 ?
C5SA C6SA 1.49(4) 2_665 ?
C5SA C5SA 1.64(2) 2_665 ?
C5SA C4SA 1.70(3) 2_665 ?
C4SA C6S 0.33(2) 2_665 ?
C4SA C4S 1.17(4) 2_665 ?
C4SA C6SA 1.3900 . ?
C4SA C5SA 1.70(2) 2_665 ?
C6SA C6S 1.17(3) 2_665 ?
C6SA C5SA 1.49(3) 2_665 ?
C1S C2S 1.3900 . ?
C1S C3SA 1.3900 . ?
C1S C3S 1.304(19) 2_334 ?
C1S C1SA 1.32(2) 2_334 ?
C2S C1SA 0.10(3) 2_334 ?
C2S C3S 1.383(19) 2_334 ?
C2S C3S 1.3900 . ?
C2S C2SA 1.32(2) 2_334 ?
C3S C3S 1.468(17) 2_334 ?
C3S C1SA 1.48(2) 2_334 ?
C3S C2S 1.38(3) 2_334 ?
C3S C1SA 1.3900 . ?
C3S C2SA 1.40(3) 2_334 ?
C3S C1S 1.30(2) 2_334 ?
C3S C3SA 1.315(18) 2_334 ?
C1SA C2S 0.10(2) 2_334 ?
C1SA C3S 1.478(19) 2_334 ?
C1SA C2SA 1.3900 . ?
C1SA C1S 1.315(17) 2_334 ?
C2SA C3SA 1.3900 . ?
C2SA C3S 1.40(2) 2_334 ?
C2SA C2S 1.32(3) 2_334 ?
C3SA C3S 1.315(17) 2_334 ?

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
Cl4 Ga1 Cl3 111.90(10) . . ?
Cl4 Ga1 Cl1 107.90(12) . . ?
Cl3 Ga1 Cl1 109.27(10) . . ?
Cl4 Ga1 Cl2 108.77(9) . . ?
Cl3 Ga1 Cl2 109.67(8) . . ?
Cl1 Ga1 Cl2 109.28(10) . . ?
N2 S1 S2 100.01(19) . . ?
C7 S2 S1 91.5(2) . . ?
C6 N1 C5 115.5(5) 2_565 . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 N2 S1 115.9(4) . . ?
C2 C1 H2 109.5 . . ?
C2 C1 H4 109.5 . . ?
H2 C1 H4 109.5 . . ?
C2 C1 H1 109.5 . . ?
H2 C1 H1 109.5 . . ?
H4 C1 H1 109.5 . . ?
C3 C2 C9 109.7(5) . . ?
C3 C2 C10 110.1(6) . . ?
C9 C2 C10 107.6(6) . . ?
C3 C2 C1 109.9(5) . . ?
C9 C2 C1 108.9(6) . . ?
C10 C2 C1 110.7(6) . . ?
C4 C3 C8 116.3(5) . . ?
C4 C3 C2 123.9(5) . . ?
C8 C3 C2 119.8(5) . . ?
C3 C4 C5 123.9(5) . . ?
C3 C4 H7 118.0 . . ?
C5 C4 H7 118.0 . . ?
N1 C5 C6 120.7(5) . . ?
N1 C5 C4 119.0(5) . . ?
C6 C5 C4 120.3(5) . . ?
N1 C6 C5 123.8(5) 2_565 . ?
N1 C6 C7 119.2(5) 2_565 . ?
C5 C6 C7 117.0(5) . . ?
C6 C7 C8 121.5(5) . . ?
C6 C7 S2 122.0(4) . . ?
C8 C7 S2 116.4(4) . . ?
N2 C8 C7 116.1(5) . . ?
N2 C8 C3 123.0(5) . . ?
C7 C8 C3 120.9(5) . . ?
C2 C9 H5 109.5 . . ?
C2 C9 H3 109.5 . . ?
H5 C9 H3 109.5 . . ?
C2 C9 H6 109.5 . . ?
H5 C9 H6 109.5 . . ?
H3 C9 H6 109.5 . . ?
C5SA C5S C4S 49.2(13) 2_665 . ?
C5SA C5S C6SA 70.8(13) 2_665 . ?
C4S C5S C6SA 120.0 . . ?
C5SA C5S C6S 38.9(11) 2_665 2_665 ?
C4S C5S C6S 88.1(9) . 2_665 ?
C6SA C5S C6S 31.9(9) . 2_665 ?
C5SA C4S C4SA 76.0(16) 2_665 2_665 ?
C5SA C4S C6S 65.2(13) 2_665 . ?
C4SA C4S C6S 10.8(14) 2_665 . ?
C5SA C4S C5S 54.8(13) 2_665 . ?
C4SA C4S C5S 130.8(14) 2_665 . ?
C6S C4S C5S 120.0 . . ?
C4SA C6S C6SA 127(6) 2_665 2_665 ?
C4SA C6S C4S 43(5) 2_665 . ?
C6SA C6S C4S 169(3) 2_665 . ?
C4SA C6S C5SA 162(5) 2_665 . ?
C6SA C6S C5SA 71(3) 2_665 . ?
C4S C6S C5SA 120.0 . . ?
C4SA C6S C5SA 89(5) 2_665 2_665 ?
C6SA C6S C5SA 144(3) 2_665 2_665 ?
C4S C6S C5SA 46.5(9) . 2_665 ?
C5SA C6S C5SA 73.5(9) . 2_665 ?
C4SA C6S C5S 165(6) 2_665 2_665 ?
C6SA C6S C5S 39(2) 2_665 2_665 ?
C4S C6S C5S 151.9(7) . 2_665 ?
C5SA C6S C5S 31.9(7) . 2_665 ?
C5SA C6S C5S 105.5(13) 2_665 2_665 ?
C4S C5SA C5S 76(2) 2_665 2_665 ?
C4S C5SA C4SA 55(2) 2_665 . ?
C5S C5SA C4SA 130.8(13) 2_665 . ?
C4S C5SA C6S 175(2) 2_665 . ?
C5S C5SA C6S 109.2(13) 2_665 . ?
C4SA C5SA C6S 120.0 . . ?
C4S C5SA C6S 68(2) 2_665 2_665 ?
C5S C5SA C6S 144.3(19) 2_665 2_665 ?
C4SA C5SA C6S 13.6(10) . 2_665 ?
C6S C5SA C6S 106.5(10) . 2_665 ?
C4S C5SA C6SA 137.4(18) 2_665 2_665 ?
C5S C5SA C6SA 61.4(17) 2_665 2_665 ?
C4SA C5SA C6SA 167.7(19) . 2_665 ?
C6S C5SA C6SA 47.7(19) . 2_665 ?
C6S C5SA C6SA 154.2(19) 2_665 2_665 ?
C4S C5SA C5SA 123(3) 2_665 2_665 ?
C5S C5SA C5SA 161(2) 2_665 2_665 ?
C4SA C5SA C5SA 67.7(10) . 2_665 ?
C6S C5SA C5SA 52.3(10) . 2_665 ?
C6S C5SA C5SA 54.1(8) 2_665 2_665 ?
C6SA C5SA C5SA 100.0(18) 2_665 2_665 ?
C4S C5SA C4SA 171(2) 2_665 2_665 ?
C5S C5SA C4SA 112.5(18) 2_665 2_665 ?
C4SA C5SA C4SA 116.7(12) . 2_665 ?
C6S C5SA C4SA 3.3(12) . 2_665 ?
C6S C5SA C4SA 103.2(12) 2_665 2_665 ?
C6SA C5SA C4SA 51.0(12) 2_665 2_665 ?
C5SA C5SA C4SA 49.0(7) 2_665 2_665 ?
C6S C4SA C4S 127(8) 2_665 2_665 ?
C6S C4SA C5SA 77(6) 2_665 . ?
C4S C4SA C5SA 49(2) 2_665 . ?
C6S C4SA C6SA 43(6) 2_665 . ?
C4S C4SA C6SA 169(2) 2_665 . ?
C5SA C4SA C6SA 120.0 . . ?
C6S C4SA C5SA 14(6) 2_665 2_665 ?
C4S C4SA C5SA 112(2) 2_665 2_665 ?
C5SA C4SA C5SA 63.3(9) . 2_665 ?
C6SA C4SA C5SA 56.7(9) . 2_665 ?
C6S C6SA C4SA 10.8(12) 2_665 . ?
C6S C6SA C5S 109.2(12) 2_665 . ?
C4SA C6SA C5S 120.0 . . ?
C6S C6SA C5SA 61.4(12) 2_665 2_665 ?
C4SA C6SA C5SA 72.3(7) . 2_665 ?
C5S C6SA C5SA 47.7(7) . 2_665 ?
C2S C1S C3SA 120.0 . . ?
C2S C1S C3S 61.7(8) . 2_334 ?
C3SA C1S C3S 58.3(8) . 2_334 ?
C2S C1S C1SA 2.9(11) . 2_334 ?
C3SA C1S C1SA 122.4(10) . 2_334 ?
C3S C1S C1SA 64.1(9) 2_334 2_334 ?
C1SA C2S C3S 92(10) 2_334 2_334 ?
C1SA C2S C1S 41(10) 2_334 . ?
C3S C2S C1S 56.1(7) 2_334 . ?
C1SA C2S C3S 148(10) 2_334 . ?
C3S C2S C3S 63.9(7) 2_334 . ?
C1S C2S C3S 120.0 . . ?
C1SA C2S C2SA 136(10) 2_334 2_334 ?
C3S C2S C2SA 126.3(19) 2_334 2_334 ?
C1S C2S C2SA 177.1(18) . 2_334 ?
C3S C2S C2SA 62.4(17) . 2_334 ?
C3S C3S C1SA 56.3(7) 2_334 2_334 ?
C3S C3S C2S 58.3(9) 2_334 2_334 ?
C1SA C3S C2S 114.5(12) 2_334 2_334 ?
C3S C3S C1SA 62.2(8) 2_334 . ?
C1SA C3S C1SA 118.5(8) 2_334 . ?
C2S C3S C1SA 4.2(9) 2_334 . ?
C3S C3S C2S 57.8(8) 2_334 . ?
C1SA C3S C2S 2.1(8) 2_334 . ?
C2S C3S C2S 116.1(9) 2_334 . ?
C1SA C3S C2S 120.0 . . ?
C3S C3S C2SA 113.9(17) 2_334 2_334 ?
C1SA C3S C2SA 57.6(11) 2_334 2_334 ?
C2S C3S C2SA 171.7(18) 2_334 2_334 ?
C1SA C3S C2SA 175.9(15) . 2_334 ?
C2S C3S C2SA 56.2(13) . 2_334 ?
C3S C3S C1S 120.4(14) 2_334 2_334 ?
C1SA C3S C1S 175.6(15) 2_334 2_334 ?
C2S C3S C1S 62.2(9) 2_334 2_334 ?
C1SA C3S C1S 58.3(9) . 2_334 ?
C2S C3S C1S 177.7(8) . 2_334 ?
C2SA C3S C1S 125.5(15) 2_334 2_334 ?
C3S C3S C3SA 174(3) 2_334 2_334 ?
C1SA C3S C3SA 119(2) 2_334 2_334 ?
C2S C3S C3SA 126.3(19) 2_334 2_334 ?
C1SA C3S C3SA 122(2) . 2_334 ?
C2S C3S C3SA 118(2) . 2_334 ?
C2SA C3S C3SA 61.4(11) 2_334 2_334 ?
C1S C3S C3SA 64.1(17) 2_334 2_334 ?
C2S C1SA C3S 30(10) 2_334 2_334 ?
C2S C1SA C3S 84(10) 2_334 . ?
C3S C1SA C3S 61.5(7) 2_334 . ?
C2S C1SA C2SA 41(10) 2_334 . ?
C3S C1SA C2SA 58.5(7) 2_334 . ?
C3S C1SA C2SA 120.0 . . ?
C2S C1SA C1S 136(10) 2_334 2_334 ?
C3S C1SA C1S 119.0(15) 2_334 2_334 ?
C3S C1SA C1S 57.6(10) . 2_334 ?
C2SA C1SA C1S 177.1(10) . 2_334 ?
C3SA C2SA C1SA 120.0 . . ?
C3SA C2SA C3S 56.2(7) . 2_334 ?
C1SA C2SA C3S 63.9(7) . 2_334 ?
C3SA C2SA C2S 117.5(9) . 2_334 ?
C1SA C2SA C2S 2.9(11) . 2_334 ?
C3S C2SA C2S 61.4(10) 2_334 2_334 ?
C2SA C3SA C1S 120.0 . . ?
C2SA C3SA C3S 62.5(9) . 2_334 ?
C1S C3SA C3S 57.6(8) . 2_334 ?

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
S2 S1 N2 C8 0.5(5) . . . . ?
C9 C2 C3 C4 -0.5(9) . . . . ?
C10 C2 C3 C4 -118.7(7) . . . . ?
C1 C2 C3 C4 119.1(7) . . . . ?
C9 C2 C3 C8 179.3(6) . . . . ?
C10 C2 C3 C8 61.2(8) . . . . ?
C1 C2 C3 C8 -61.0(8) . . . . ?
C8 C3 C4 C5 3.0(9) . . . . ?
C2 C3 C4 C5 -177.1(6) . . . . ?
C6 N1 C5 C6 0.7(8) 2_565 . . . ?
C6 N1 C5 C4 -179.2(5) 2_565 . . . ?
C3 C4 C5 N1 178.8(5) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
N1 C5 C6 N1 -0.8(9) . . . 2_565 ?
C4 C5 C6 N1 179.2(5) . . . 2_565 ?
N1 C5 C6 C7 179.4(5) . . . . ?
C4 C5 C6 C7 -0.7(8) . . . . ?
N1 C6 C7 C8 -179.6(5) 2_565 . . . ?
C5 C6 C7 C8 0.3(8) . . . . ?
N1 C6 C7 S2 2.9(7) 2_565 . . . ?
C5 C6 C7 S2 -177.2(4) . . . . ?
S1 S2 C7 C6 178.3(5) . . . . ?
S1 S2 C7 C8 0.7(4) . . . . ?
S1 N2 C8 C7 -0.1(7) . . . . ?
S1 N2 C8 C3 -180.0(5) . . . . ?
C6 C7 C8 N2 -178.2(5) . . . . ?
S2 C7 C8 N2 -0.5(7) . . . . ?
C6 C7 C8 C3 1.7(9) . . . . ?
S2 C7 C8 C3 179.4(4) . . . . ?
C4 C3 C8 N2 176.5(6) . . . . ?
C2 C3 C8 N2 -3.3(9) . . . . ?
C4 C3 C8 C7 -3.3(9) . . . . ?
C2 C3 C8 C7 176.8(6) . . . . ?
C6SA C5S C4S C5SA 0.9(11) . . . 2_665 ?
C6S C5S C4S C5SA 0.5(8) 2_665 . . 2_665 ?
C5SA C5S C4S C4SA 0.0(11) 2_665 . . 2_665 ?
C6SA C5S C4S C4SA 0.9(18) . . . 2_665 ?
C6S C5S C4S C4SA 0.5(17) 2_665 . . 2_665 ?
C5SA C5S C4S C6S -0.9(11) 2_665 . . . ?
C6SA C5S C4S C6S 0.0 . . . . ?
C6S C5S C4S C6S -0.4(6) 2_665 . . . ?
C5SA C4S C6S C4SA 176(8) 2_665 . . 2_665 ?
C5S C4S C6S C4SA 177(7) . . . 2_665 ?
C5SA C4S C6S C6SA 176(11) 2_665 . . 2_665 ?
C4SA C4S C6S C6SA 0(5) 2_665 . . 2_665 ?
C5S C4S C6S C6SA 177(10) . . . 2_665 ?
C5SA C4S C6S C5SA -0.8(10) 2_665 . . . ?
C4SA C4S C6S C5SA -177(7) 2_665 . . . ?
C5S C4S C6S C5SA 0.0 . . . . ?
C4SA C4S C6S C5SA -176(8) 2_665 . . 2_665 ?
C5S C4S C6S C5SA 0.8(10) . . . 2_665 ?
C5SA C4S C6S C5S 0.0(6) 2_665 . . 2_665 ?
C4SA C4S C6S C5S -176(8) 2_665 . . 2_665 ?
C5S C4S C6S C5S 0.8(12) . . . 2_665 ?
C4SA C6S C5SA C5S 172(17) 2_665 . . 2_665 ?
C6SA C6S C5SA C5S 0.0(12) 2_665 . . 2_665 ?
C4S C6S C5SA C5S 179.3(10) . . . 2_665 ?
C5SA C6S C5SA C5S 178.7(17) 2_665 . . 2_665 ?
C4SA C6S C5SA C4SA -8(16) 2_665 . . . ?
C6SA C6S C5SA C4SA -179(2) 2_665 . . . ?
C4S C6S C5SA C4SA 0.0 . . . . ?
C5SA C6S C5SA C4SA -0.6(7) 2_665 . . . ?
C5S C6S C5SA C4SA -179.3(10) 2_665 . . . ?
C4SA C6S C5SA C6S -7(16) 2_665 . . 2_665 ?
C6SA C6S C5SA C6S -179(3) 2_665 . . 2_665 ?
C4S C6S C5SA C6S 0.6(9) . . . 2_665 ?
C5SA C6S C5SA C6S 0.0(7) 2_665 . . 2_665 ?
C5S C6S C5SA C6S -178.7(18) 2_665 . . 2_665 ?
C4SA C6S C5SA C6SA 172(18) 2_665 . . 2_665 ?
C4S C6S C5SA C6SA 179(2) . . . 2_665 ?
C5SA C6S C5SA C6SA 179(2) 2_665 . . 2_665 ?
C5S C6S C5SA C6SA 0.0(12) 2_665 . . 2_665 ?
C4SA C6S C5SA C5SA -7(15) 2_665 . . 2_665 ?
C6SA C6S C5SA C5SA -179(2) 2_665 . . 2_665 ?
C4S C6S C5SA C5SA 0.6(7) . . . 2_665 ?
C5S C6S C5SA C5SA -178.7(17) 2_665 . . 2_665 ?
C6SA C6S C5SA C4SA -172(18) 2_665 . . 2_665 ?
C4S C6S C5SA C4SA 8(16) . . . 2_665 ?
C5SA C6S C5SA C4SA 7(15) 2_665 . . 2_665 ?
C5S C6S C5SA C4SA -172(17) 2_665 . . 2_665 ?
C4S C5SA C4SA C6S -177(6) 2_665 . . 2_665 ?
C5S C5SA C4SA C6S -177(5) 2_665 . . 2_665 ?
C6S C5SA C4SA C6S 2(4) . . . 2_665 ?
C6SA C5SA C4SA C6S 0(6) 2_665 . . 2_665 ?
C5SA C5SA C4SA C6S 2(3) 2_665 . . 2_665 ?
C4SA C5SA C4SA C6S 2(4) 2_665 . . 2_665 ?
C5S C5SA C4SA C4S 0.0(13) 2_665 . . 2_665 ?
C6S C5SA C4SA C4S 179(2) . . . 2_665 ?
C6S C5SA C4SA C4S 177(6) 2_665 . . 2_665 ?
C6SA C5SA C4SA C4S 177(8) 2_665 . . 2_665 ?
C5SA C5SA C4SA C4S 179(2) 2_665 . . 2_665 ?
C4SA C5SA C4SA C4S 179(3) 2_665 . . 2_665 ?
C4S C5SA C4SA C6SA -179(2) 2_665 . . . ?
C5S C5SA C4SA C6SA -179.1(13) 2_665 . . . ?
C6S C5SA C4SA C6SA 0.0 . . . . ?
C6S C5SA C4SA C6SA -2(4) 2_665 . . . ?
C6SA C5SA C4SA C6SA -2(7) 2_665 . . . ?
C5SA C5SA C4SA C6SA -0.5(6) 2_665 . . . ?
C4SA C5SA C4SA C6SA -0.5(10) 2_665 . . . ?
C4S C5SA C4SA C5SA -179(2) 2_665 . . 2_665 ?
C5S C5SA C4SA C5SA -178.6(18) 2_665 . . 2_665 ?
C6S C5SA C4SA C5SA 0.5(6) . . . 2_665 ?
C6S C5SA C4SA C5SA -2(3) 2_665 . . 2_665 ?
C6SA C5SA C4SA C5SA -2(6) 2_665 . . 2_665 ?
C4SA C5SA C4SA C5SA 0.0(7) 2_665 . . 2_665 ?
C4S C4SA C6SA C6S 0(5) 2_665 . . 2_665 ?
C5SA C4SA C6SA C6S 3(5) . . . 2_665 ?
C5SA C4SA C6SA C6S 3(5) 2_665 . . 2_665 ?
C6S C4SA C6SA C5S -3(5) 2_665 . . . ?
C4S C4SA C6SA C5S -3(9) 2_665 . . . ?
C5SA C4SA C6SA C5S 0.0 . . . . ?
C5SA C4SA C6SA C5S -0.5(7) 2_665 . . . ?
C6S C4SA C6SA C5SA -3(5) 2_665 . . 2_665 ?
C4S C4SA C6SA C5SA -3(8) 2_665 . . 2_665 ?
C5SA C4SA C6SA C5SA 0.5(7) . . . 2_665 ?
C5SA C5S C6SA C6S 0.0(9) 2_665 . . 2_665 ?
C4S C5S C6SA C6S -0.7(11) . . . 2_665 ?
C5SA C5S C6SA C4SA 0.7(8) 2_665 . . . ?
C4S C5S C6SA C4SA 0.0 . . . . ?
C6S C5S C6SA C4SA 0.7(11) 2_665 . . . ?
C4S C5S C6SA C5SA -0.7(8) . . . 2_665 ?
C6S C5S C6SA C5SA 0.0(9) 2_665 . . 2_665 ?
C3SA C1S C2S C1SA 146(17) . . . 2_334 ?
C3S C1S C2S C1SA 145(17) 2_334 . . 2_334 ?
C3SA C1S C2S C3S 1.9(8) . . . 2_334 ?
C1SA C1S C2S C3S -145(17) 2_334 . . 2_334 ?
C3SA C1S C2S C3S 0.0 . . . . ?
C3S C1S C2S C3S -1.9(8) 2_334 . . . ?
C1SA C1S C2S C3S -146(17) 2_334 . . . ?
C1SA C2S C3S C3S -42(22) 2_334 . . 2_334 ?
C1S C2S C3S C3S 1.7(7) . . . 2_334 ?
C2SA C2S C3S C3S -176(2) 2_334 . . 2_334 ?
C3S C2S C3S C1SA 42(22) 2_334 . . 2_334 ?
C1S C2S C3S C1SA 44(23) . . . 2_334 ?
C2SA C2S C3S C1SA -134(24) 2_334 . . 2_334 ?
C1SA C2S C3S C2S -42(22) 2_334 . . 2_334 ?
C3S C2S C3S C2S 0.0(8) 2_334 . . 2_334 ?
C1S C2S C3S C2S 1.7(12) . . . 2_334 ?
C2SA C2S C3S C2S -176(3) 2_334 . . 2_334 ?
C1SA C2S C3S C1SA -44(23) 2_334 . . . ?
C3S C2S C3S C1SA -1.7(7) 2_334 . . . ?
C1S C2S C3S C1SA 0.0 . . . . ?
C2SA C2S C3S C1SA -178.2(18) 2_334 . . . ?
C1SA C2S C3S C2SA 134(24) 2_334 . . 2_334 ?
C3S C2S C3S C2SA 176(2) 2_334 . . 2_334 ?
C1S C2S C3S C2SA 178.2(18) . . . 2_334 ?
C1SA C2S C3S C3SA 134(24) 2_334 . . 2_334 ?
C3S C2S C3S C3SA 176(3) 2_334 . . 2_334 ?
C1S C2S C3S C3SA 178(2) . . . 2_334 ?
C2SA C2S C3S C3SA 0.0(8) 2_334 . . 2_334 ?
C3S C3S C1SA C2S 20(14) 2_334 . . 2_334 ?
C1SA C3S C1SA C2S 20(14) 2_334 . . 2_334 ?
C2S C3S C1SA C2S 21(14) . . . 2_334 ?
C1S C3S C1SA C2S -157(15) 2_334 . . 2_334 ?
C3SA C3S C1SA C2S -157(16) 2_334 . . 2_334 ?
C1SA C3S C1SA C3S 0.0(7) 2_334 . . 2_334 ?
C2S C3S C1SA C3S -20(14) 2_334 . . 2_334 ?
C2S C3S C1SA C3S 1.6(7) . . . 2_334 ?
C1S C3S C1SA C3S -176.4(17) 2_334 . . 2_334 ?
C3SA C3S C1SA C3S -176(3) 2_334 . . 2_334 ?
C3S C3S C1SA C2SA -1.6(7) 2_334 . . . ?
C1SA C3S C1SA C2SA -1.6(10) 2_334 . . . ?
C2S C3S C1SA C2SA -21(14) 2_334 . . . ?
C2S C3S C1SA C2SA 0.0 . . . . ?
C1S C3S C1SA C2SA -178.1(11) 2_334 . . . ?
C3SA C3S C1SA C2SA -178(2) 2_334 . . . ?
C3S C3S C1SA C1S 176.4(17) 2_334 . . 2_334 ?
C1SA C3S C1SA C1S 176(2) 2_334 . . 2_334 ?
C2S C3S C1SA C1S 157(15) 2_334 . . 2_334 ?
C2S C3S C1SA C1S 178.1(11) . . . 2_334 ?
C3SA C3S C1SA C1S 0.0(14) 2_334 . . 2_334 ?
C2S C1SA C2SA C3SA -34(20) 2_334 . . . ?
C3S C1SA C2SA C3SA -1.7(7) 2_334 . . . ?
C3S C1SA C2SA C3SA 0.0 . . . . ?
C2S C1SA C2SA C3S -32(20) 2_334 . . 2_334 ?
C3S C1SA C2SA C3S 1.7(7) . . . 2_334 ?
C3S C1SA C2SA C2S 32(20) 2_334 . . 2_334 ?
C3S C1SA C2SA C2S 34(20) . . . 2_334 ?
C1SA C2SA C3SA C1S 0.0 . . . . ?
C3S C2SA C3SA C1S -1.8(8) 2_334 . . . ?
C2S C2SA C3SA C1S -1.8(13) 2_334 . . . ?
C1SA C2SA C3SA C3S 1.8(8) . . . 2_334 ?
C2S C2SA C3SA C3S 0.0(8) 2_334 . . 2_334 ?
C2S C1S C3SA C2SA 0.0 . . . . ?
C3S C1S C3SA C2SA 1.9(8) 2_334 . . . ?
C1SA C1S C3SA C2SA 1.9(12) 2_334 . . . ?
C2S C1S C3SA C3S -1.9(8) . . . 2_334 ?
C1SA C1S C3SA C3S 0.0(8) 2_334 . . 2_334 ?

_refine_diff_density_max         1.261
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.137

