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

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

data_ayt77
_database_code_depnum_ccdc_archive 'CCDC 2193033'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Cl6 Ga2 N2'
_chemical_formula_sum            'C12 H12 Cl6 Ga2 N2'
_chemical_formula_weight         536.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.17726(17)
_cell_length_b                   8.7053(2)
_cell_length_c                   17.7126(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.039(3)
_cell_angle_gamma                90
_cell_volume                     937.91(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4523
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.7300
_cell_measurement_theta_min      5.0750
_shelx_estimated_absorpt_T_max   0.699
_shelx_estimated_absorpt_T_min   0.125
_exptl_absorpt_coefficient_mu    11.356
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5777
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         75.930
_diffrn_reflns_theta_min         5.071
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1779
_reflns_number_total             1916
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0167
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+0.1794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0437
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.80761(3) 0.61234(2) 0.33300(2) 0.01523(7) Uani 1 1 d . . . . .
Cl1 Cl 0.95992(7) 0.53425(4) 0.23981(2) 0.03000(10) Uani 1 1 d . . . . .
Cl2 Cl 1.04152(6) 0.68928(4) 0.43141(2) 0.02391(9) Uani 1 1 d . . . . .
Cl3 Cl 0.54817(6) 0.77740(4) 0.30578(2) 0.02693(9) Uani 1 1 d . . . . .
N1 N 0.6734(2) 0.42731(13) 0.36940(6) 0.0151(2) Uani 1 1 d . . . . .
C1 C 0.7677(2) 0.28857(16) 0.36574(8) 0.0174(3) Uani 1 1 d . . . . .
H1 H 0.893915 0.280247 0.342089 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6869(2) 0.15871(17) 0.39517(8) 0.0186(3) Uani 1 1 d . . . . .
H2 H 0.756407 0.062325 0.391483 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5022(2) 0.16902(16) 0.43050(8) 0.0186(3) Uani 1 1 d . . . . .
C4 C 0.4044(2) 0.31256(17) 0.43253(9) 0.0202(3) Uani 1 1 d . . . . .
H4 H 0.276812 0.323620 0.455198 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4919(2) 0.43867(17) 0.40180(8) 0.0188(3) Uani 1 1 d . . . . .
H5 H 0.422883 0.535846 0.403450 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4159(3) 0.03031(18) 0.46613(9) 0.0223(3) Uani 1 1 d . . . . .
H6A H 0.381732 -0.051458 0.427017 0.027 Uiso 1 1 calc R U . . .
H6B H 0.278005 0.057588 0.484255 0.027 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 Cl1 2.1478(4) . ?
Ga1 Cl2 2.1672(4) . ?
Ga1 Cl3 2.1439(4) . ?
Ga1 N1 1.9708(12) . ?
N1 C1 1.3474(19) . ?
N1 C5 1.3492(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(2) . ?
C3 C4 1.391(2) . ?
C3 C6 1.5027(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(2) . ?
C5 H5 0.9500 . ?
C6 C6 1.538(3) 3_656 ?
C6 H6A 0.9900 . ?
C6 H6B 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
Cl1 Ga1 Cl2 113.326(17) . . ?
Cl3 Ga1 Cl1 116.728(18) . . ?
Cl3 Ga1 Cl2 109.949(16) . . ?
N1 Ga1 Cl1 104.97(4) . . ?
N1 Ga1 Cl2 104.42(3) . . ?
N1 Ga1 Cl3 106.30(4) . . ?
C1 N1 Ga1 120.44(10) . . ?
C1 N1 C5 118.98(12) . . ?
C5 N1 Ga1 120.50(10) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.02(13) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.74(14) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C6 120.94(13) . . ?
C4 C3 C2 117.49(13) . . ?
C4 C3 C6 121.57(14) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.27(14) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 121.47(13) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C3 C6 C6 111.24(15) . 3_656 ?
C3 C6 H6A 109.4 . . ?
C3 C6 H6B 109.4 . . ?
C6 C6 H6A 109.4 3_656 . ?
C6 C6 H6B 109.4 3_656 . ?
H6A C6 H6B 108.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Cl1 0.95 2.93 3.4470(14) 115.3 . yes
C1 H1 Cl1 0.95 2.82 3.5107(14) 130.2 2_745 yes
C5 H5 Cl2 0.95 2.83 3.6445(15) 144.9 1_455 yes
C5 H5 Cl3 0.95 2.91 3.4518(15) 117.2 . yes

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

data_ayt73
_database_code_depnum_ccdc_archive 'CCDC 2193038'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C24 H24 Al Cl2 N4), (Al Cl4)'
_chemical_formula_sum            'C24 H24 Al2 Cl6 N4'
_chemical_formula_weight         635.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   10.04888(13)
_cell_length_b                   10.04888(13)
_cell_length_c                   24.9760(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2184.18(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5417
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      73.9890
_cell_measurement_theta_min      5.2800

_exptl_crystal_description       'prism with broken vertices'
_exptl_crystal_colour            colourless
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -5 -4 0.0337
-3 6 2 0.0720
2 4 -1 0.0323
-4 -3 2 0.0689
-6 1 4 0.0923
6 -4 6 0.0502
5 -3 10 0.0528
2 -6 5 0.0591
4 -4 -12 0.0387
-2 6 7 0.0602
-3 -2 8 0.0583
0 0 -16 0.0422
-1 -5 -5 0.0582
-2 2 -15 0.0501
0 -2 14 0.0382
1 4 9 0.0377
0 1 16 0.0337

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    6.146
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.642
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      90(2)
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            9216
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         5.082
_diffrn_reflns_theta_max         74.162
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             2922
_reflns_number_gt                2644
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2922
_refine_ls_number_parameters     286
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
Cl1 Cl 0.29706(9) 0.44853(9) 0.07420(2) 0.04173(18) Uani 1 1 d . . . . .
Al1 Al 0.36941(13) 0.36941(13) 0.000000 0.0328(2) Uani 1 2 d S T P . .
N1 N 0.5821(3) 0.4444(3) 0.03355(9) 0.0380(5) Uani 1 1 d . . . . .
N2 N 1.2862(3) 1.1557(3) 0.03427(9) 0.0409(6) Uani 1 1 d . . . . .
C1 C 0.5979(4) 0.4125(4) 0.08497(12) 0.0450(7) Uani 1 1 d . . . . .
H1 H 0.508077 0.356057 0.106071 0.054 Uiso 1 1 calc R U . . .
C2 C 0.7386(5) 0.4582(4) 0.10796(15) 0.0566(9) Uani 1 1 d . . . . .
H2 H 0.743803 0.430503 0.143951 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8728(4) 0.5442(4) 0.07919(17) 0.0633(11) Uani 1 1 d . . . . .
C4 C 0.8558(4) 0.5793(4) 0.02683(16) 0.0574(9) Uani 1 1 d . . . . .
H4 H 0.944422 0.639840 0.005578 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7127(4) 0.5277(4) 0.00540(14) 0.0453(7) Uani 1 1 d . . . . .
H5 H 0.705119 0.551686 -0.030863 0.054 Uiso 1 1 calc R U . . .
C6A C 1.0356(6) 0.5858(7) 0.0950(3) 0.0417(12) Uani 0.62 1 d . . P A 1
H6AA H 1.096854 0.596940 0.062555 0.050 Uiso 0.62 1 calc R U P A 1
H6AB H 1.032777 0.503211 0.117458 0.050 Uiso 0.62 1 calc R U P A 1
C7A C 1.1101(5) 0.7384(6) 0.12656(19) 0.0423(10) Uani 0.62 1 d . . P A 1
H7AA H 1.035764 0.733766 0.153561 0.051 Uiso 0.62 1 calc R U P A 1
H7AB H 1.200779 0.749076 0.146013 0.051 Uiso 0.62 1 calc R U P A 1
C8A C 1.1595(8) 0.8777(8) 0.0926(2) 0.0366(13) Uani 0.62 1 d . . P A 1
C9A C 1.0855(8) 0.9606(11) 0.0926(3) 0.0413(18) Uani 0.62 1 d . . P A 1
H9A H 0.991617 0.924712 0.111541 0.050 Uiso 0.62 1 calc R U P A 1
C10A C 1.1520(12) 1.1030(13) 0.0636(5) 0.034(2) Uani 0.62 1 d . . P A 1
H10A H 1.102734 1.162727 0.064517 0.041 Uiso 0.62 1 calc R U P A 1
C11A C 1.3387(13) 1.0640(17) 0.0297(6) 0.050(3) Uani 0.62 1 d . . P A 1
H11A H 1.417812 1.088609 0.004188 0.060 Uiso 0.62 1 calc R U P A 1
C12A C 1.2878(10) 0.9306(10) 0.0595(3) 0.0447(16) Uani 0.62 1 d . . P A 1
H12A H 1.340958 0.874794 0.057381 0.054 Uiso 0.62 1 calc R U P A 1
C6B C 1.0051(10) 0.6113(10) 0.1213(4) 0.0420(18) Uani 0.38 1 d . . P A 2
H6BA H 0.992587 0.680951 0.146161 0.050 Uiso 0.38 1 calc R U P A 2
H6BB H 1.003922 0.527261 0.142401 0.050 Uiso 0.38 1 calc R U P A 2
C7B C 1.1518(10) 0.6968(9) 0.0915(3) 0.0456(18) Uani 0.38 1 d . . P A 2
H7BA H 1.145799 0.635661 0.059557 0.055 Uiso 0.38 1 calc R U P A 2
H7BB H 1.235196 0.703538 0.114506 0.055 Uiso 0.38 1 calc R U P A 2
C8B C 1.1975(15) 0.8597(11) 0.0729(5) 0.0317(19) Uani 0.38 1 d . . P A 2
C9B C 1.1197(14) 0.9359(14) 0.0806(5) 0.036(2) Uani 0.38 1 d . . P A 2
H9B H 1.028114 0.887531 0.101248 0.043 Uiso 0.38 1 calc R U P A 2
C10B C 1.163(3) 1.070(2) 0.0614(11) 0.051(6) Uani 0.38 1 d . . P A 2
H10B H 1.096610 1.110086 0.067843 0.061 Uiso 0.38 1 calc R U P A 2
C11B C 1.385(2) 1.0895(19) 0.0300(9) 0.035(4) Uani 0.38 1 d . U P A 2
H11B H 1.486486 1.151163 0.016408 0.043 Uiso 0.38 1 calc R U P A 2
C12B C 1.3371(16) 0.9383(15) 0.0452(4) 0.043(3) Uani 0.38 1 d . . P A 2
H12B H 1.396235 0.891010 0.037100 0.051 Uiso 0.38 1 calc R U P A 2
Al2 Al 0.7217(2) 0.0218(3) 0.15464(6) 0.0364(5) Uani 0.5 1 d . . P . .
Cl2A Cl 0.7341(6) -0.1811(6) 0.1690(3) 0.0611(13) Uani 0.25 1 d . . P B -1
Cl3A Cl 0.512(2) 0.010(3) 0.1572(11) 0.090(7) Uani 0.25 1 d . . P B -1
Cl4A Cl 0.885(2) 0.2031(17) 0.2028(7) 0.067(5) Uani 0.25 1 d . . P B -1
Cl5A Cl 0.7763(9) 0.1018(11) 0.0744(3) 0.060(2) Uani 0.25 1 d . . P B -1
Cl2B Cl 0.6892(14) -0.2073(12) 0.1416(6) 0.054(3) Uani 0.25 1 d . . P B -2
Cl3B Cl 0.5026(9) -0.0186(13) 0.1784(8) 0.056(4) Uani 0.25 1 d . . P B -2
Cl4B Cl 0.8962(9) 0.1469(11) 0.2096(5) 0.085(3) Uani 0.25 1 d . . P B -2
Cl5B Cl 0.7832(12) 0.1369(10) 0.0801(4) 0.064(3) Uani 0.25 1 d . . P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.2744(6) . ?
Al1 N1 2.056(3) . ?
Al1 N1 2.056(3) 4 ?
Al1 N2 2.061(3) 4_445 ?
Al1 N2 2.061(3) 1_445 ?
N1 C5 1.348(4) . ?
N1 C1 1.352(4) . ?
N2 C11A 1.275(15) . ?
N2 C10B 1.29(3) . ?
N2 C10A 1.386(11) . ?
N2 C11B 1.452(17) . ?
C1 C2 1.375(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(5) . ?
C3 C6A 1.524(6) . ?
C3 C6B 1.559(9) . ?
C4 C5 1.371(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6A C7A 1.544(8) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.494(9) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C9A 1.367(10) . ?
C8A C12A 1.392(8) . ?
C9A C10A 1.437(16) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.389(18) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C6B C7B 1.483(13) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.534(11) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C9B 1.355(15) . ?
C8B C12B 1.401(15) . ?
C9B C10B 1.28(3) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.40(2) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
Al2 Al2 0.711(3) 5 ?
Al2 Cl3A 2.048(15) . ?
Al2 Cl4B 2.082(8) . ?
Al2 Cl3B 2.114(11) . ?
Al2 Cl5B 2.115(10) . ?
Al2 Cl4A 2.116(14) . ?
Al2 Cl5A 2.127(9) . ?
Al2 Cl2A 2.135(5) . ?
Al2 Cl2B 2.182(12) . ?

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 Al1 N1 90.65(15) . 4 ?
N1 Al1 N2 177.79(11) . 4_445 ?
N1 Al1 N2 91.06(10) 4 4_445 ?
N1 Al1 N2 91.06(10) . 1_445 ?
N1 Al1 N2 177.79(11) 4 1_445 ?
N2 Al1 N2 87.27(16) 4_445 1_445 ?
N1 Al1 Cl1 89.73(7) . . ?
N1 Al1 Cl1 89.07(7) 4 . ?
N2 Al1 Cl1 91.71(7) 4_445 . ?
N2 Al1 Cl1 89.53(7) 1_445 . ?
N1 Al1 Cl1 89.07(7) . 4 ?
N1 Al1 Cl1 89.72(7) 4 4 ?
N2 Al1 Cl1 89.53(7) 4_445 4 ?
N2 Al1 Cl1 91.71(7) 1_445 4 ?
Cl1 Al1 Cl1 178.29(8) . 4 ?
C5 N1 C1 116.7(3) . . ?
C5 N1 Al1 121.7(2) . . ?
C1 N1 Al1 121.6(2) . . ?
C11A N2 C10A 116.5(8) . . ?
C10B N2 C11B 112.4(11) . . ?
C11A N2 Al1 128.1(6) . 1_665 ?
C10B N2 Al1 131.9(8) . 1_665 ?
C10A N2 Al1 115.3(5) . 1_665 ?
C11B N2 Al1 115.7(7) . 1_665 ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 116.3(3) . . ?
C2 C3 C6A 127.8(4) . . ?
C4 C3 C6A 115.2(4) . . ?
C2 C3 C6B 105.9(5) . . ?
C4 C3 C6B 135.5(4) . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C3 C6A C7A 109.0(4) . . ?
C3 C6A H6AA 109.9 . . ?
C7A C6A H6AA 109.9 . . ?
C3 C6A H6AB 109.9 . . ?
C7A C6A H6AB 109.9 . . ?
H6AA C6A H6AB 108.3 . . ?
C8A C7A C6A 114.2(5) . . ?
C8A C7A H7AA 108.7 . . ?
C6A C7A H7AA 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
C6A C7A H7AB 108.7 . . ?
H7AA C7A H7AB 107.6 . . ?
C9A C8A C12A 116.8(6) . . ?
C9A C8A C7A 122.9(6) . . ?
C12A C8A C7A 120.3(7) . . ?
C8A C9A C10A 118.8(6) . . ?
C8A C9A H9A 120.6 . . ?
C10A C9A H9A 120.6 . . ?
N2 C10A C9A 121.8(8) . . ?
N2 C10A H10A 119.1 . . ?
C9A C10A H10A 119.1 . . ?
N2 C11A C12A 124.3(11) . . ?
N2 C11A H11A 117.8 . . ?
C12A C11A H11A 117.8 . . ?
C11A C12A C8A 120.7(8) . . ?
C11A C12A H12A 119.7 . . ?
C8A C12A H12A 119.7 . . ?
C7B C6B C3 107.3(7) . . ?
C7B C6B H6BA 110.3 . . ?
C3 C6B H6BA 110.3 . . ?
C7B C6B H6BB 110.3 . . ?
C3 C6B H6BB 110.3 . . ?
H6BA C6B H6BB 108.5 . . ?
C6B C7B C8B 116.8(9) . . ?
C6B C7B H7BA 108.1 . . ?
C8B C7B H7BA 108.1 . . ?
C6B C7B H7BB 108.1 . . ?
C8B C7B H7BB 108.1 . . ?
H7BA C7B H7BB 107.3 . . ?
C9B C8B C12B 116.7(9) . . ?
C9B C8B C7B 127.7(12) . . ?
C12B C8B C7B 115.6(11) . . ?
C10B C9B C8B 123.6(16) . . ?
C10B C9B H9B 118.2 . . ?
C8B C9B H9B 118.2 . . ?
C9B C10B N2 127.2(17) . . ?
C9B C10B H10B 116.4 . . ?
N2 C10B H10B 116.4 . . ?
C12B C11B N2 122.3(14) . . ?
C12B C11B H11B 118.9 . . ?
N2 C11B H11B 118.9 . . ?
C11B C12B C8B 116.9(11) . . ?
C11B C12B H12B 121.5 . . ?
C8B C12B H12B 121.5 . . ?
Al2 Al2 Cl3A 87.0(7) 5 . ?
Al2 Al2 Cl4B 73.8(5) 5 . ?
Al2 Al2 Cl3B 71.0(4) 5 . ?
Cl4B Al2 Cl3B 114.4(6) . . ?
Al2 Al2 Cl5B 175.9(5) 5 . ?
Cl4B Al2 Cl5B 108.8(4) . . ?
Cl3B Al2 Cl5B 110.1(5) . . ?
Al2 Al2 Cl4A 85.3(6) 5 . ?
Cl3A Al2 Cl4A 111.5(9) . . ?
Al2 Al2 Cl5A 166.3(5) 5 . ?
Cl3A Al2 Cl5A 96.6(7) . . ?
Cl4A Al2 Cl5A 105.5(6) . . ?
Al2 Al2 Cl2A 54.3(3) 5 . ?
Cl3A Al2 Cl2A 119.2(6) . . ?
Cl4A Al2 Cl2A 109.6(5) . . ?
Cl5A Al2 Cl2A 113.1(3) . . ?
Al2 Al2 Cl2B 68.8(5) 5 . ?
Cl4B Al2 Cl2B 111.8(5) . . ?
Cl3B Al2 Cl2B 104.3(5) . . ?
Cl5B Al2 Cl2B 107.1(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 Cl5A^a 0.95 2.49 3.395(9) 159.1 4_655 yes
C4 H4 Cl5B^b 0.95 2.76 3.676(10) 162.9 4_655 yes
C10A^a H10A^a Cl1 0.95 2.55 3.031(11) 111.4 1_665 yes
C11B^b H11B^b N1 0.95 2.64 3.096(17) 110.1 1_665 yes
C11A^a H11A^a Cl1 0.95 2.77 3.294(15) 115.6 4_665 yes

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.037



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ayt75
_database_code_depnum_ccdc_archive 'CCDC 2193031'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT090_ayt75               
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.86 Note  
RESPONSE: The reason is a severe crystallographic disorder that increases 
significantly the number of parameters to refine.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C24 H24 Ga Cl2 N4), (Ga Cl4)'
_chemical_formula_sum            'C24 H24 Cl6 Ga2 N4'
_chemical_formula_weight         720.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -z'

_cell_length_a                   10.0853(3)
_cell_length_b                   10.0853(3)
_cell_length_c                   24.8734(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2191.00(13)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2815
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      73.4750
_cell_measurement_theta_min      5.3320

_exptl_crystal_description       'prism with broken vertices'
_exptl_crystal_colour            colourless
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0455
0 -1 1 0.0329
-1 -1 -2 0.0303
-1 1 -1 0.0685
1 -1 1 0.0604
0 0 1 0.0400
0 0 -1 0.0267
1 0 2 0.0634
1 1 2 0.0461
0 2 1 0.0409
0 -2 -1 0.0320
-1 2 -2 0.0505
-1 1 1 0.0583
-1 0 2 0.0556
1 0 0 0.0619

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.067
_shelx_estimated_absorpt_T_min   0.402
_shelx_estimated_absorpt_T_max   0.634
_exptl_absorpt_coefficient_mu    7.488
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_source                   ?
_diffrn_reflns_number            4978
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         5.064
_diffrn_reflns_theta_max         74.109
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2831
_reflns_number_gt                2397
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.690
_reflns_Friedel_fraction_max     0.932
_reflns_Friedel_fraction_full    0.986

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_cell_refinement       'CrysAlisPro 1.171.40.18c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2831
_refine_ls_number_parameters     286
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.7032(2) 0.5523(2) 0.92363(5) 0.0636(4) Uani 1 1 d . . . . .
Ga1 Ga 0.63128(11) 0.63128(11) 1.000000 0.0521(3) Uani 1 2 d S T P . .
N1 N 0.4128(6) 0.5553(7) 0.96606(17) 0.0583(13) Uani 1 1 d . . . . .
N2 N -0.2817(7) -0.1487(7) 0.9658(2) 0.0660(15) Uani 1 1 d . . . . .
C1 C 0.3979(8) 0.5881(9) 0.9149(2) 0.0683(17) Uani 1 1 d . . . . .
H1 H 0.487423 0.643539 0.893612 0.082 Uiso 1 1 calc R U . . .
C2 C 0.2587(10) 0.5448(10) 0.8922(3) 0.079(2) Uani 1 1 d . . . . .
H2 H 0.252113 0.571706 0.856116 0.095 Uiso 1 1 calc R U . . .
C3 C 0.1257(9) 0.4602(9) 0.9229(3) 0.076(2) Uani 1 1 d . . . . .
C4 C 0.1424(8) 0.4241(8) 0.9747(3) 0.0689(17) Uani 1 1 d . . . . .
H4 H 0.054500 0.365830 0.996470 0.083 Uiso 1 1 calc R U . . .
C5 C 0.2854(8) 0.4717(8) 0.9952(2) 0.0633(15) Uani 1 1 d . . . . .
H5 H 0.294687 0.444803 1.031042 0.076 Uiso 1 1 calc R U . . .
C6A C -0.0358(16) 0.4156(18) 0.9067(5) 0.063(3) Uani 0.63 1 d . . P A 1
H6AA H -0.033715 0.498699 0.884889 0.076 Uiso 0.63 1 calc R U P A 1
H6AB H -0.097067 0.402965 0.939428 0.076 Uiso 0.63 1 calc R U P A 1
C7A C -0.1127(13) 0.2658(16) 0.8742(4) 0.067(3) Uani 0.63 1 d . . P A 1
H7AA H -0.201968 0.258832 0.855048 0.081 Uiso 0.63 1 calc R U P A 1
H7AB H -0.039354 0.270741 0.846742 0.081 Uiso 0.63 1 calc R U P A 1
C8A C -0.165(2) 0.125(3) 0.9061(6) 0.065(5) Uani 0.63 1 d . . P A 1
C9A C -0.0886(14) 0.0429(17) 0.9060(5) 0.055(3) Uani 0.63 1 d . . P A 1
H9A H 0.005384 0.075847 0.887622 0.067 Uiso 0.63 1 calc R U P A 1
C10A C -0.167(3) -0.100(4) 0.9369(8) 0.074(8) Uani 0.63 1 d . . P A 1
H10A H -0.123743 -0.164772 0.934361 0.088 Uiso 0.63 1 calc R U P A 1
C11A C -0.327(2) -0.051(3) 0.9723(9) 0.079(6) Uani 0.63 1 d . . P A 1
H11A H -0.399253 -0.069407 0.999804 0.095 Uiso 0.63 1 calc R U P A 1
C12A C -0.275(3) 0.080(3) 0.9410(9) 0.092(7) Uani 0.63 1 d . . P A 1
H12A H -0.323134 0.139453 0.945393 0.111 Uiso 0.63 1 calc R U P A 1
C6B C -0.016(3) 0.395(3) 0.8802(9) 0.081(8) Uani 0.37 1 d . . P A 2
H6BA H -0.017920 0.481012 0.861901 0.097 Uiso 0.37 1 calc R U P A 2
H6BB H -0.003133 0.331285 0.852595 0.097 Uiso 0.37 1 calc R U P A 2
C7B C -0.153(3) 0.306(3) 0.9092(11) 0.090(6) Uani 0.37 1 d . U P A 2
H7BA H -0.239006 0.295423 0.886977 0.108 Uiso 0.37 1 calc R U P A 2
H7BB H -0.149042 0.363502 0.942024 0.108 Uiso 0.37 1 calc R U P A 2
C8B C -0.186(4) 0.148(4) 0.9257(14) 0.083(10) Uani 0.37 1 d . . P A 2
C9B C -0.126(3) 0.068(3) 0.9183(9) 0.063(7) Uani 0.37 1 d . . P A 2
H9B H -0.044201 0.119447 0.893608 0.076 Uiso 0.37 1 calc R U P A 2
C10B C -0.136(5) -0.065(5) 0.9328(18) 0.065(12) Uani 0.37 1 d . . P A 2
H10B H -0.066507 -0.098737 0.924209 0.078 Uiso 0.37 1 calc R U P A 2
C11B C -0.386(3) -0.089(3) 0.9664(11) 0.049(5) Uani 0.37 1 d . U P A 2
H11B H -0.489159 -0.152312 0.977321 0.059 Uiso 0.37 1 calc R U P A 2
C12B C -0.332(4) 0.062(4) 0.9509(15) 0.078(8) Uani 0.37 1 d . . P A 2
H12B H -0.393304 0.108593 0.957069 0.093 Uiso 0.37 1 calc R U P A 2
Ga2 Ga 0.27324(18) 0.9747(2) 0.84353(5) 0.0536(5) Uani 0.5 1 d . . P . .
Cl2A Cl 0.2642(12) 1.1792(13) 0.8314(6) 0.083(4) Uani 0.25 1 d . . P B -1
Cl3A Cl 0.492(3) 1.001(4) 0.8440(6) 0.073(9) Uani 0.25 1 d . . P B -1
Cl4A Cl 0.0833(18) 0.790(2) 0.7979(5) 0.058(3) Uani 0.25 1 d . . P B -1
Cl5A Cl 0.2188(15) 0.8872(18) 0.9265(4) 0.070(4) Uani 0.25 1 d . . P B -1
Cl2B Cl 0.320(2) 1.212(2) 0.8561(9) 0.079(6) Uani 0.25 1 d . . P B -2
Cl3B Cl 0.485(3) 1.010(5) 0.8062(13) 0.100(8) Uani 0.25 1 d . . P B -2
Cl4B Cl 0.0949(17) 0.8591(18) 0.7841(6) 0.108(4) Uani 0.25 1 d . . P B -2
Cl5B Cl 0.217(2) 0.8587(17) 0.9162(6) 0.088(5) Uani 0.25 1 d . . P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Ga1 2.3126(11) . ?
Ga1 N1 2.113(5) . ?
Ga1 N1 2.113(5) 6_557 ?
Ga1 N2 2.115(6) 6_667 ?
Ga1 N2 2.115(6) 1_665 ?
N1 C1 1.343(7) . ?
N1 C5 1.343(8) . ?
N2 C10A 1.23(3) . ?
N2 C11A 1.28(2) . ?
N2 C11B 1.45(3) . ?
N2 C10B 1.52(4) . ?
C1 C2 1.366(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.402(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(10) . ?
C3 C6A 1.512(15) . ?
C3 C6B 1.63(2) . ?
C4 C5 1.370(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6A C7A 1.54(2) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.47(3) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C12A 1.30(2) . ?
C8A C9A 1.38(2) . ?
C9A C10A 1.47(3) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.39(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C6B C7B 1.41(4) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.52(4) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C9B 1.23(5) . ?
C8B C12B 1.43(4) . ?
C9B C10B 1.34(5) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.40(4) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
Ga2 Ga2 0.673(2) 4_676 ?
Ga2 Cl5B 2.072(15) . ?
Ga2 Cl3A 2.09(2) . ?
Ga2 Cl2A 2.131(12) . ?
Ga2 Cl4B 2.164(15) . ?
Ga2 Cl3B 2.19(3) . ?
Ga2 Cl4A 2.202(17) . ?
Ga2 Cl5A 2.203(12) . ?
Ga2 Cl2B 2.218(18) . ?

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 Ga1 N1 90.7(3) . 6_557 ?
N1 Ga1 N2 177.2(3) . 6_667 ?
N1 Ga1 N2 91.7(2) 6_557 6_667 ?
N1 Ga1 N2 91.7(2) . 1_665 ?
N1 Ga1 N2 177.2(3) 6_557 1_665 ?
N2 Ga1 N2 85.8(3) 6_667 1_665 ?
N1 Ga1 Cl1 89.82(14) . . ?
N1 Ga1 Cl1 88.94(14) 6_557 . ?
N2 Ga1 Cl1 91.65(15) 6_667 . ?
N2 Ga1 Cl1 89.65(15) 1_665 . ?
N1 Ga1 Cl1 88.94(14) . 6_557 ?
N1 Ga1 Cl1 89.81(14) 6_557 6_557 ?
N2 Ga1 Cl1 89.65(15) 6_667 6_557 ?
N2 Ga1 Cl1 91.65(15) 1_665 6_557 ?
Cl1 Ga1 Cl1 178.23(11) . 6_557 ?
C1 N1 C5 118.4(6) . . ?
C1 N1 Ga1 121.0(5) . . ?
C5 N1 Ga1 120.6(4) . . ?
C10A N2 C11A 113.0(18) . . ?
C11B N2 C10B 118.3(19) . . ?
C10A N2 Ga1 117.6(15) . 1_445 ?
C11A N2 Ga1 129.3(10) . 1_445 ?
C11B N2 Ga1 115.1(11) . 1_445 ?
C10B N2 Ga1 125.6(15) . 1_445 ?
N1 C1 C2 122.4(7) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.2(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 117.7(7) . . ?
C4 C3 C6A 115.3(9) . . ?
C2 C3 C6A 126.7(8) . . ?
C4 C3 C6B 134.7(11) . . ?
C2 C3 C6B 105.6(10) . . ?
C5 C4 C3 120.2(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 121.9(5) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C3 C6A C7A 111.8(10) . . ?
C3 C6A H6AA 109.3 . . ?
C7A C6A H6AA 109.3 . . ?
C3 C6A H6AB 109.3 . . ?
C7A C6A H6AB 109.3 . . ?
H6AA C6A H6AB 107.9 . . ?
C8A C7A C6A 115.1(10) . . ?
C8A C7A H7AA 108.5 . . ?
C6A C7A H7AA 108.5 . . ?
C8A C7A H7AB 108.5 . . ?
C6A C7A H7AB 108.5 . . ?
H7AA C7A H7AB 107.5 . . ?
C12A C8A C9A 115.0(19) . . ?
C12A C8A C7A 122(2) . . ?
C9A C8A C7A 122.6(14) . . ?
C8A C9A C10A 113.6(16) . . ?
C8A C9A H9A 123.2 . . ?
C10A C9A H9A 123.2 . . ?
N2 C10A C9A 129(2) . . ?
N2 C10A H10A 115.5 . . ?
C9A C10A H10A 115.5 . . ?
N2 C11A C12A 123.3(17) . . ?
N2 C11A H11A 118.4 . . ?
C12A C11A H11A 118.4 . . ?
C8A C12A C11A 124(2) . . ?
C8A C12A H12A 118.1 . . ?
C11A C12A H12A 118.1 . . ?
C7B C6B C3 107.7(17) . . ?
C7B C6B H6BA 110.2 . . ?
C3 C6B H6BA 110.2 . . ?
C7B C6B H6BB 110.2 . . ?
C3 C6B H6BB 110.2 . . ?
H6BA C6B H6BB 108.5 . . ?
C6B C7B C8B 116(3) . . ?
C6B C7B H7BA 108.3 . . ?
C8B C7B H7BA 108.3 . . ?
C6B C7B H7BB 108.3 . . ?
C8B C7B H7BB 108.3 . . ?
H7BA C7B H7BB 107.4 . . ?
C9B C8B C12B 112(3) . . ?
C9B C8B C7B 136(3) . . ?
C12B C8B C7B 112(3) . . ?
C8B C9B C10B 142(3) . . ?
C8B C9B H9B 108.8 . . ?
C10B C9B H9B 108.8 . . ?
C9B C10B N2 106(2) . . ?
C9B C10B H10B 127.1 . . ?
N2 C10B H10B 127.1 . . ?
C12B C11B N2 119(2) . . ?
C12B C11B H11B 120.4 . . ?
N2 C11B H11B 120.4 . . ?
C11B C12B C8B 120(3) . . ?
C11B C12B H12B 120.1 . . ?
C8B C12B H12B 120.1 . . ?
Ga2 Ga2 Cl5B 168.2(6) 4_676 . ?
Ga2 Ga2 Cl3A 86.0(4) 4_676 . ?
Ga2 Ga2 Cl2A 48.9(5) 4_676 . ?
Cl3A Ga2 Cl2A 115.5(9) . . ?
Ga2 Ga2 Cl4B 78.0(6) 4_676 . ?
Cl5B Ga2 Cl4B 112.0(6) . . ?
Ga2 Ga2 Cl3B 65.7(7) 4_676 . ?
Cl5B Ga2 Cl3B 115.4(8) . . ?
Cl4B Ga2 Cl3B 106.2(10) . . ?
Ga2 Ga2 Cl4A 95.3(5) 4_676 . ?
Cl3A Ga2 Cl4A 122.0(10) . . ?
Cl2A Ga2 Cl4A 107.7(5) . . ?
Ga2 Ga2 Cl5A 159.1(6) 4_676 . ?
Cl3A Ga2 Cl5A 94.7(4) . . ?
Cl2A Ga2 Cl5A 113.4(6) . . ?
Cl4A Ga2 Cl5A 102.0(6) . . ?
Ga2 Ga2 Cl2B 59.5(6) 4_676 . ?
Cl5B Ga2 Cl2B 109.8(6) . . ?
Cl4B Ga2 Cl2B 110.4(8) . . ?
Cl3B Ga2 Cl2B 102.7(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 Cl5A^a 0.95 2.49 3.408(13) 161.8 6_457 yes
C4 H4 Cl5B^b 0.95 2.81 3.732(16) 163.5 6_457 yes
C10A^a H10A^a Cl1 0.95 2.51 3.08(3) 119.3 1_445 yes
C11B^b H11B^b N1 0.95 2.61 3.11(3) 113.3 1_445 yes
C11A^a H11A^a Cl1 0.95 2.83 3.36(2) 116.6 6_447 yes

_refine_diff_density_max         0.463
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.055



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ayt76
_database_code_depnum_ccdc_archive 'CCDC 2193036'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Al2 Cl6 N2'
_chemical_formula_sum            'C12 H12 Al2 Cl6 N2'
_chemical_formula_weight         450.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.47388(17)
_cell_length_b                   10.5857(2)
_cell_length_c                   14.3038(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.461(2)
_cell_angle_gamma                90
_cell_volume                     963.96(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2015
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.1940
_cell_measurement_theta_min      5.2100
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.298
_exptl_absorpt_coefficient_mu    8.986
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'cutted prism'
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3274
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.407
_diffrn_reflns_theta_min         5.229
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1554
_reflns_number_total             1886
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0652
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.45215(7) 0.49065(4) 0.20249(3) 0.01841(12) Uani 1 1 d . . . . .
Cl1 Cl 0.42037(6) 0.49762(4) 0.34707(3) 0.02586(11) Uani 1 1 d . . . . .
Cl2 Cl 0.29919(8) 0.33070(4) 0.13340(3) 0.03536(13) Uani 1 1 d . . . . .
Cl3 Cl 0.76557(6) 0.50068(4) 0.17987(3) 0.03201(12) Uani 1 1 d . . . . .
N1 N 0.3124(2) 0.63697(12) 0.14040(9) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.3492(3) 0.67007(16) 0.05391(12) 0.0270(4) Uani 1 1 d . . . . .
H1 H 0.455052 0.626379 0.028726 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2392(3) 0.76492(16) 0.00069(11) 0.0272(4) Uani 1 1 d . . . . .
H2 H 0.270011 0.785979 -0.059859 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0825(3) 0.82985(14) 0.03594(11) 0.0205(3) Uani 1 1 d . . . . .
C4 C 0.0478(3) 0.79641(15) 0.12585(11) 0.0237(3) Uani 1 1 d . . . . .
H4 H -0.055798 0.839504 0.152932 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1638(3) 0.70064(15) 0.17577(11) 0.0229(3) Uani 1 1 d . . . . .
H5 H 0.137845 0.678983 0.237057 0.027 Uiso 1 1 calc R U . . .
C6 C -0.0406(3) 0.93494(14) -0.01931(11) 0.0231(3) Uani 1 1 d . . . . .
H6A H -0.190813 0.926522 -0.014927 0.028 Uiso 1 1 calc R U . . .
H6B H -0.028392 0.928250 -0.087131 0.028 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
Al1 Cl1 2.1163(6) . ?
Al1 Cl2 2.1139(6) . ?
Al1 Cl3 2.1146(6) . ?
Al1 N1 1.9275(13) . ?
N1 C1 1.348(2) . ?
N1 C5 1.346(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(2) . ?
C3 C4 1.391(2) . ?
C3 C6 1.506(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(2) . ?
C5 H5 0.9500 . ?
C6 C6 1.540(3) 3_575 ?
C6 H6A 0.9900 . ?
C6 H6B 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
Cl2 Al1 Cl1 111.37(3) . . ?
Cl2 Al1 Cl3 110.47(3) . . ?
Cl3 Al1 Cl1 114.46(3) . . ?
N1 Al1 Cl1 107.54(5) . . ?
N1 Al1 Cl2 106.70(4) . . ?
N1 Al1 Cl3 105.81(5) . . ?
C1 N1 Al1 119.02(11) . . ?
C5 N1 Al1 122.47(11) . . ?
C5 N1 C1 118.20(14) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.43(16) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.80(16) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C6 121.67(15) . . ?
C4 C3 C2 117.36(15) . . ?
C4 C3 C6 120.94(15) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.07(16) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 122.11(15) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C3 C6 C6 111.03(15) . 3_575 ?
C3 C6 H6A 109.4 . . ?
C3 C6 H6B 109.4 . . ?
C6 C6 H6A 109.4 3_575 . ?
C6 C6 H6B 109.4 3_575 . ?
H6A C6 H6B 108.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Cl3 0.95 2.98 3.4587(18) 112.3 . yes
C2 H2 Cl1 0.95 2.90 3.6687(18) 138.3 4_575 yes
C4 H4 Cl1 0.95 2.89 3.7815(17) 156.1 2 yes
C5 H5 Cl1 0.95 2.91 3.4502(16) 117.3 . yes

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ayt78
_database_code_depnum_ccdc_archive 'CCDC 2193037'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ' C24 H24 Al Br2 N4, Br'
_chemical_formula_sum            'C24 H24 Al Br3 N4'
_chemical_formula_weight         635.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0608 0.0485 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.1745 2.4298 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   11.7677(5)
_cell_length_b                   9.7423(7)
_cell_length_c                   11.5702(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.931(5)
_cell_angle_gamma                90
_cell_volume                     1262.03(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3267
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      31.4630
_cell_measurement_theta_min      2.6820
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.502
_exptl_absorpt_coefficient_mu    4.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.21a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.745
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8335
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.745
_diffrn_reflns_theta_full        24.411
_diffrn_reflns_theta_max         31.556
_diffrn_reflns_theta_min         1.763
_diffrn_ambient_temperature      80(2)
_diffrn_detector                 'pixel array detector'
_diffrn_detector_area_resol_mean 5.814
_diffrn_detector_type            'DECTIRS PILATUS 6M'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.745
_diffrn_measurement_device_type  '1-cycle diffractometer'
_diffrn_measurement_method       φ-scans
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6888
_diffrn_source                   'DESY PetraIII P11 beamline'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2948
_reflns_number_total             3459
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS-2018
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0903
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1226P)²+5.2609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2432
_refine_special_details          
;The structure is incommensurately (?) modulated with two vectors,
 ~(2/3, 2/3, 1/3) and ~(1/3, 2/3, 1/3). Our attempt to measure
 the intensities of satellite reflections using high-flux
 synchrotron radiation failed due to the radiolysis.

 Current model corresponds to the average structure. The disorder of Br atoms
 most probably reflects the incommensurate modulation of the structure.,Diffraction pattern shows weak modulation with vectors (2/3; 2/3; 1/3) and (1/3; 2/3; 1/3). Only the average structure was refined.
;
_olex2_refinement_description    
;
1. Restrained distances
 Br1B-Al1 \\sim Br1A-Al1 \\sim Br1C-Al1
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: Br1A(0.83) Br1B(0.11) Br1C(0.06) C6A(0.6) H6AA(0.6) H6AB(0.6)
 C7A(0.6) H7AA(0.6) H7AB(0.6) C6B(0.4) H6BA(0.4) H6BB(0.4) C7B(0.4) H7BA(0.4)
 H7BB(0.4) Br2A(0.19) Br2B(0.31)
4.a Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C7A(H7AA,H7AB), C6B(H6BA,H6BB), C7B(H7BA,H7BB)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 1.01843(15) 0.7331(2) 0.04237(15) 0.0432(4) Uani 0.83 1 d D . P . .
Br1B Br 0.9807(9) 0.7206(17) 0.0258(8) 0.036(2) Uani 0.11 1 d D . P . .
Br1C Br 1.0594(14) 0.7555(16) 0.0560(11) 0.041(4) Uiso 0.06 1 d D . P . .
Al1 Al 1.000000 0.7248(3) 0.250000 0.0455(6) Uani 1 2 d DS T P . .
N1 N 0.8734(5) 0.5746(6) 0.2006(5) 0.0507(13) Uani 1 1 d . . . . .
N2 N 0.8675(5) -0.1293(6) 0.1999(5) 0.0461(12) Uani 1 1 d . . . . .
C1 C 0.8701(7) 0.4729(8) 0.2778(7) 0.0550(16) Uani 1 1 d . . . . .
H1 H 0.932680 0.467794 0.352682 0.066 Uiso 1 1 calc R U . . .
C2 C 0.7821(7) 0.3767(8) 0.2549(9) 0.0611(19) Uani 1 1 d . . . . .
H2 H 0.785333 0.306905 0.313223 0.073 Uiso 1 1 calc R U . . .
C3 C 0.6891(7) 0.3789(8) 0.1493(11) 0.072(3) Uani 1 1 d . . . . .
C4 C 0.6941(7) 0.4792(9) 0.0639(9) 0.068(2) Uani 1 1 d . . . . .
H4 H 0.634744 0.481805 -0.013283 0.081 Uiso 1 1 calc R U . . .
C5 C 0.7850(6) 0.5733(8) 0.0924(7) 0.0534(16) Uani 1 1 d . . . . .
H5 H 0.786333 0.640910 0.033723 0.064 Uiso 1 1 calc R U . . .
C6A C 0.5867(14) 0.2824(16) 0.1491(19) 0.058(3) Uani 0.6 1 d . . P A 1
H6AA H 0.510556 0.333991 0.126087 0.070 Uiso 0.6 1 calc R U P A 1
H6AB H 0.600183 0.244473 0.231591 0.070 Uiso 0.6 1 calc R U P A 1
C7A C 0.5783(9) 0.1609(12) 0.0560(12) 0.049(3) Uani 0.6 1 d . . P A 1
H7AA H 0.500343 0.113591 0.038264 0.059 Uiso 0.6 1 calc R U P A 1
H7AB H 0.586612 0.196499 -0.021166 0.059 Uiso 0.6 1 calc R U P A 1
C6B C 0.585(2) 0.280(3) 0.085(2) 0.062(6) Uani 0.4 1 d . . P A 2
H6BA H 0.507461 0.326523 0.074904 0.074 Uiso 0.4 1 calc R U P A 2
H6BB H 0.588910 0.257765 0.002462 0.074 Uiso 0.4 1 calc R U P A 2
C7B C 0.589(2) 0.164(3) 0.147(3) 0.082(7) Uani 0.4 1 d . . P A 2
H7BA H 0.508918 0.121326 0.125125 0.099 Uiso 0.4 1 calc R U P A 2
H7BB H 0.614766 0.184181 0.235335 0.099 Uiso 0.4 1 calc R U P A 2
C8 C 0.6819(8) 0.0604(9) 0.1169(12) 0.083(3) Uani 1 1 d . . . . .
C9 C 0.6722(8) -0.0539(9) 0.1839(10) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.599983 -0.069592 0.202435 0.085 Uiso 1 1 calc R U . . .
C10 C 0.7647(6) -0.1448(8) 0.2243(7) 0.0521(16) Uani 1 1 d . . . . .
H10 H 0.755258 -0.221532 0.271161 0.063 Uiso 1 1 calc R U . . .
C11 C 0.8769(6) -0.0181(8) 0.1356(6) 0.0511(15) Uani 1 1 d . . . . .
H11 H 0.949623 -0.004677 0.117521 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7876(7) 0.0785(8) 0.0937(8) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.799816 0.156297 0.049399 0.074 Uiso 1 1 calc R U . . .
Br2A Br 0.500000 0.6475(10) 0.250000 0.096(4) Uani 0.38 2 d S T P . .
Br2B Br 0.5018(16) 0.6400(4) 0.2379(10) 0.0341(16) Uani 0.31 1 d . 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
Br1A Br1C 0.508(15) . ?
Br1A Al1 2.4789(17) . ?
Br1B Br1C 0.947(19) . ?
Br1B Al1 2.533(10) . ?
Br1C Al1 2.566(11) . ?
Al1 N1 2.041(6) . ?
Al1 N1 2.041(6) 2_755 ?
Al1 N2 2.057(6) 2_765 ?
Al1 N2 2.057(6) 1_565 ?
N1 C1 1.343(9) . ?
N1 C5 1.359(9) . ?
N2 C10 1.332(9) . ?
N2 C11 1.339(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.361(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(14) . ?
C3 C4 1.404(14) . ?
C3 C6A 1.528(17) . ?
C3 C6B 1.56(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(11) . ?
C5 H5 0.9500 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.58(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8 1.553(14) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.34(4) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8 1.60(3) . ?
C8 C9 1.382(15) . ?
C8 C12 1.363(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.382(11) . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1C Br1A Al1 94.1(12) . . ?
Br1C Br1B Al1 81.2(10) . . ?
Br1A Br1C Br1B 5.2(11) . . ?
Br1A Br1C Al1 74.5(12) . . ?
Br1B Br1C Al1 77.4(10) . . ?
Br1A Al1 Br1A 176.29(17) 2_755 . ?
Br1A Al1 Br1B 170.3(2) 2_755 . ?
Br1A Al1 Br1B 10.1(2) . . ?
Br1A Al1 Br1B 10.1(2) 2_755 2_755 ?
Br1A Al1 Br1B 170.3(2) . 2_755 ?
Br1A Al1 Br1C 166.6(4) 2_755 . ?
Br1A Al1 Br1C 166.6(4) . 2_755 ?
Br1A Al1 Br1C 11.4(3) 2_755 2_755 ?
Br1A Al1 Br1C 11.4(3) . . ?
Br1B Al1 Br1B 178.1(8) 2_755 . ?
Br1B Al1 Br1C 159.2(5) . 2_755 ?
Br1B Al1 Br1C 21.4(4) 2_755 2_755 ?
Br1B Al1 Br1C 159.2(5) 2_755 . ?
Br1B Al1 Br1C 21.4(4) . . ?
Br1C Al1 Br1C 166.6(7) . 2_755 ?
N1 Al1 Br1A 91.18(18) . 2_755 ?
N1 Al1 Br1A 91.18(18) 2_755 . ?
N1 Al1 Br1A 91.48(18) . . ?
N1 Al1 Br1A 91.48(18) 2_755 2_755 ?
N1 Al1 Br1B 82.8(3) . . ?
N1 Al1 Br1B 95.9(4) . 2_755 ?
N1 Al1 Br1B 95.9(4) 2_755 . ?
N1 Al1 Br1B 82.8(3) 2_755 2_755 ?
N1 Al1 Br1C 87.5(4) . 2_755 ?
N1 Al1 Br1C 102.1(4) . . ?
N1 Al1 Br1C 102.1(4) 2_755 2_755 ?
N1 Al1 Br1C 87.5(4) 2_755 . ?
N1 Al1 N1 88.4(4) . 2_755 ?
N1 Al1 N2 177.8(3) . 2_765 ?
N1 Al1 N2 177.8(3) 2_755 1_565 ?
N1 Al1 N2 89.5(2) 2_755 2_765 ?
N1 Al1 N2 89.5(2) . 1_565 ?
N2 Al1 Br1A 88.03(16) 1_565 2_755 ?
N2 Al1 Br1A 89.40(17) 2_765 2_755 ?
N2 Al1 Br1A 88.03(16) 2_765 . ?
N2 Al1 Br1A 89.40(17) 1_565 . ?
N2 Al1 Br1B 84.3(4) 2_765 2_755 ?
N2 Al1 Br1B 84.3(4) 1_565 . ?
N2 Al1 Br1B 96.9(3) 1_565 2_755 ?
N2 Al1 Br1B 96.9(3) 2_765 . ?
N2 Al1 Br1C 77.2(4) 2_765 . ?
N2 Al1 Br1C 93.5(4) 2_765 2_755 ?
N2 Al1 Br1C 77.2(4) 1_565 2_755 ?
N2 Al1 Br1C 93.5(4) 1_565 . ?
N2 Al1 N2 92.6(3) 2_765 1_565 ?
C1 N1 Al1 120.7(5) . . ?
C1 N1 C5 115.8(7) . . ?
C5 N1 Al1 123.4(5) . . ?
C10 N2 Al1 121.4(5) . 1_545 ?
C10 N2 C11 116.4(6) . . ?
C11 N2 Al1 122.0(5) . 1_545 ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(8) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(8) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 116.4(8) . . ?
C2 C3 C6A 113.9(12) . . ?
C2 C3 C6B 135.7(12) . . ?
C4 C3 C6A 129.2(11) . . ?
C4 C3 C6B 106.8(13) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(8) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.2(8) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C3 C6A H6AA 109.6 . . ?
C3 C6A H6AB 109.6 . . ?
C3 C6A C7A 110.2(12) . . ?
H6AA C6A H6AB 108.1 . . ?
C7A C6A H6AA 109.6 . . ?
C7A C6A H6AB 109.6 . . ?
C6A C7A H7AA 110.4 . . ?
C6A C7A H7AB 110.4 . . ?
H7AA C7A H7AB 108.6 . . ?
C8 C7A C6A 106.7(11) . . ?
C8 C7A H7AA 110.4 . . ?
C8 C7A H7AB 110.4 . . ?
C3 C6B H6BA 109.3 . . ?
C3 C6B H6BB 109.3 . . ?
H6BA C6B H6BB 108.0 . . ?
C7B C6B C3 111.6(19) . . ?
C7B C6B H6BA 109.3 . . ?
C7B C6B H6BB 109.3 . . ?
C6B C7B H7BA 109.8 . . ?
C6B C7B H7BB 109.8 . . ?
C6B C7B C8 109(2) . . ?
H7BA C7B H7BB 108.3 . . ?
C8 C7B H7BA 109.8 . . ?
C8 C7B H7BB 109.8 . . ?
C9 C8 C7A 125.0(9) . . ?
C9 C8 C7B 101.8(13) . . ?
C12 C8 C7A 117.8(10) . . ?
C12 C8 C7B 133.3(12) . . ?
C12 C8 C9 117.0(8) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(8) . . ?
C10 C9 H9 119.4 . . ?
N2 C10 C9 122.2(8) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N2 C11 H11 117.9 . . ?
N2 C11 C12 124.2(7) . . ?
C12 C11 H11 117.9 . . ?
C8 C12 C11 119.0(8) . . ?
C8 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ayt93
_database_code_depnum_ccdc_archive 'CCDC 2193035'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H12 Br6 Ga2 N2'
_chemical_formula_sum            'C12 H12 Br6 Ga2 N2'
_chemical_formula_weight         803.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.39529(14)
_cell_length_b                   8.7687(2)
_cell_length_c                   18.3104(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.845(2)
_cell_angle_gamma                90
_cell_volume                     1014.61(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2579
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      73.6490
_cell_measurement_theta_min      4.8650

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 1 0.0350
2 -2 -1 0.0248
0 1 2 0.0195
0 -1 -2 0.0271
-2 0 -5 0.0194
2 0 5 0.0044
0 0 -1 0.0248
0 0 1 0.0201
2 -5 2 0.0250
-2 5 -2 0.0282
0 2 -5 0.0273
0 -2 5 0.0282
2 0 -5 0.0219
-2 -1 5 0.0417
-1 -2 2 0.0372
1 2 -2 0.0250

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.629
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    17.073
_shelx_estimated_absorpt_T_min   0.385
_shelx_estimated_absorpt_T_max   0.685
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            4484
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.888
_diffrn_reflns_theta_max         73.961
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2029
_reflns_number_gt                1664
_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_cell_refinement       'CrysAlisPro 1.171.40.18c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0343P)²] 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         2029
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_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
Ga1 Ga 0.80410(7) 0.60671(5) 0.33324(3) 0.01047(12) Uani 1 1 d . . . . .
Br1 Br 0.96858(7) 0.51924(5) 0.23839(2) 0.02014(12) Uani 1 1 d . . . . .
Br2 Br 1.03909(6) 0.69510(5) 0.43345(2) 0.01599(11) Uani 1 1 d . . . . .
Br3 Br 0.53271(6) 0.77678(5) 0.30286(2) 0.01760(11) Uani 1 1 d . . . . .
N1 N 0.6748(5) 0.4239(4) 0.37160(18) 0.0105(6) Uani 1 1 d . . . . .
C1 C 0.7684(6) 0.2861(4) 0.3697(2) 0.0118(7) Uani 1 1 d . . . . .
H1 H 0.892061 0.277063 0.347208 0.014 Uiso 1 1 calc R U . . .
C2 C 0.6884(6) 0.1576(5) 0.4000(2) 0.0142(8) Uani 1 1 d . . . . .
H2 H 0.757770 0.062142 0.398139 0.017 Uiso 1 1 calc R U . . .
C3 C 0.5077(6) 0.1681(4) 0.4328(2) 0.0137(8) Uani 1 1 d . . . . .
C4 C 0.4113(6) 0.3113(5) 0.4336(2) 0.0164(8) Uani 1 1 d . . . . .
H4 H 0.286943 0.323072 0.455535 0.020 Uiso 1 1 calc R U . . .
C5 C 0.4972(6) 0.4353(5) 0.4027(2) 0.0145(8) Uani 1 1 d . . . . .
H5 H 0.429440 0.531643 0.403268 0.017 Uiso 1 1 calc R U . . .
C6 C 0.4215(6) 0.0307(5) 0.4681(2) 0.0165(8) Uani 1 1 d . . . . .
H6A H 0.387408 -0.050298 0.430460 0.020 Uiso 1 1 calc R U . . .
H6B H 0.288876 0.059317 0.486286 0.020 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 N1 1.981(3) . ?
Ga1 Br3 2.2910(6) . ?
Ga1 Br1 2.2964(6) . ?
Ga1 Br2 2.3191(6) . ?
N1 C5 1.350(5) . ?
N1 C1 1.351(5) . ?
C1 C2 1.388(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(6) . ?
C3 C6 1.511(5) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C6 1.518(8) 3_656 ?
C6 H6A 0.9900 . ?
C6 H6B 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 Ga1 Br3 105.71(9) . . ?
N1 Ga1 Br1 105.23(10) . . ?
Br3 Ga1 Br1 116.85(3) . . ?
N1 Ga1 Br2 104.18(10) . . ?
Br3 Ga1 Br2 110.43(2) . . ?
Br1 Ga1 Br2 113.18(2) . . ?
C5 N1 C1 118.8(3) . . ?
C5 N1 Ga1 120.9(3) . . ?
C1 N1 Ga1 120.2(3) . . ?
N1 C1 C2 121.6(4) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 117.6(4) . . ?
C2 C3 C6 121.1(4) . . ?
C4 C3 C6 121.3(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C3 C6 C6 111.8(4) . 3_656 ?
C3 C6 H6A 109.3 . . ?
C6 C6 H6A 109.3 3_656 . ?
C3 C6 H6B 109.3 . . ?
C6 C6 H6B 109.3 3_656 . ?
H6A C6 H6B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.0(6) . . . . ?
Ga1 N1 C1 C2 176.3(3) . . . . ?
N1 C1 C2 C3 0.3(6) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C1 C2 C3 C6 -178.1(4) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C6 C3 C4 C5 178.2(4) . . . . ?
C1 N1 C5 C4 1.2(6) . . . . ?
Ga1 N1 C5 C4 -176.1(3) . . . . ?
C3 C4 C5 N1 -0.6(6) . . . . ?
C2 C3 C6 C6 61.6(6) . . . 3_656 ?
C4 C3 C6 C6 -116.7(5) . . . 3_656 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Br1 0.95 3.00 3.543(4) 117.4 . yes
C1 H1 Br1 0.95 2.96 3.640(4) 129.2 2_745 yes
C5 H5 Br2 0.95 3.00 3.821(4) 145.1 1_455 yes
C5 H5 Br3 0.95 2.97 3.533(4) 119.4 . yes

_refine_diff_density_max         0.638
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.150



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ayt90
_database_code_depnum_ccdc_archive 'CCDC 2193034'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H12 Al2 Br6 N2'
_chemical_formula_sum            'C12 H12 Al2 Br6 N2'
_chemical_formula_weight         717.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.40978(14)
_cell_length_b                   8.7438(2)
_cell_length_c                   18.2936(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.795(2)
_cell_angle_gamma                90
_cell_volume                     1013.22(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3194
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.9080
_cell_measurement_theta_min      4.8780

_exptl_crystal_description       'hexagonal rod'
_exptl_crystal_colour            colourless
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0347
0 0 1 0.0124
-1 0 -1 0.0261
-2 0 5 0.0271
2 0 -5 0.0333
0 1 -1 0.0563
0 -1 1 0.0563
2 -5 0 0.0544
-2 5 0 0.0544
2 0 5 0.0105

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    15.134
_shelx_estimated_absorpt_T_min   0.226
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_reflns_number            4351
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.892
_diffrn_reflns_theta_max         73.980
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2010
_reflns_number_gt                1902
_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_cell_refinement       'CrysAlisPro 1.171.40.18c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0450P)²+0.9294P] 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         2010
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.80346(12) 0.60360(9) 0.33402(4) 0.01288(17) Uani 1 1 d . . . . .
Br1 Br 0.96626(5) 0.52095(3) 0.23949(2) 0.02370(11) Uani 1 1 d . . . . .
Br2 Br 1.03606(4) 0.69103(4) 0.43289(2) 0.01917(10) Uani 1 1 d . . . . .
Br3 Br 0.53862(5) 0.77405(3) 0.30311(2) 0.02131(11) Uani 1 1 d . . . . .
N1 N 0.6773(4) 0.4242(3) 0.37126(11) 0.0134(4) Uani 1 1 d . . . . .
C1 C 0.7687(4) 0.2856(3) 0.36978(14) 0.0159(5) Uani 1 1 d . . . . .
H1 H 0.892992 0.276492 0.347715 0.019 Uiso 1 1 calc R U . . .
C2 C 0.6898(4) 0.1572(3) 0.39875(14) 0.0158(5) Uani 1 1 d . . . . .
H2 H 0.758444 0.061530 0.396105 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5083(4) 0.1673(3) 0.43219(14) 0.0169(5) Uani 1 1 d . . . . .
C4 C 0.4128(4) 0.3104(3) 0.43307(15) 0.0182(5) Uani 1 1 d . . . . .
H4 H 0.288422 0.321918 0.454915 0.022 Uiso 1 1 calc R U . . .
C5 C 0.4985(4) 0.4357(3) 0.40224(14) 0.0172(5) Uani 1 1 d . . . . .
H5 H 0.430487 0.532178 0.402769 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4217(4) 0.0312(3) 0.46721(15) 0.0188(6) Uani 1 1 d . . . . .
H6A H 0.388968 -0.050396 0.429673 0.023 Uiso 1 1 calc R U . . .
H6B H 0.288561 0.060175 0.484762 0.023 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
Al1 N1 1.936(2) . ?
Al1 Br3 2.2647(8) . ?
Al1 Br1 2.2701(8) . ?
Al1 Br2 2.2923(8) . ?
N1 C1 1.349(4) . ?
N1 C5 1.358(4) . ?
C1 C2 1.370(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(4) . ?
C3 C6 1.498(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C6 1.541(5) 3_656 ?
C6 H6A 0.9900 . ?
C6 H6B 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 Al1 Br3 106.47(8) . . ?
N1 Al1 Br1 106.00(7) . . ?
Br3 Al1 Br1 115.70(3) . . ?
N1 Al1 Br2 104.40(7) . . ?
Br3 Al1 Br2 110.47(3) . . ?
Br1 Al1 Br2 112.83(3) . . ?
C1 N1 C5 118.2(2) . . ?
C1 N1 Al1 121.01(19) . . ?
C5 N1 Al1 120.78(19) . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 117.3(3) . . ?
C4 C3 C6 121.1(3) . . ?
C2 C3 C6 121.6(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C3 C6 C6 112.0(3) . 3_656 ?
C3 C6 H6A 109.2 . . ?
C6 C6 H6A 109.2 3_656 . ?
C3 C6 H6B 109.2 . . ?
C6 C6 H6B 109.2 3_656 . ?
H6A C6 H6B 107.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Br1 0.95 3.00 3.528(3) 116.6 . yes
C1 H1 Br1 0.95 2.97 3.643(3) 129.5 2_745 yes
C5 H5 Br3 0.95 2.94 3.500(3) 118.7 . yes

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.130



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ayt91
_database_code_depnum_ccdc_archive 'CCDC 2193032'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT341_ayt91               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01633 Ang.  
RESPONSE: The reason is poor scattering ability resulting from 
small size of the single crystal.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H60 Br4 Ga2 N10, C12 H12 N2, 2(Ga Br4)'
_chemical_formula_sum            'C72 H72 Br12 Ga4 N12'
_chemical_formula_weight         2343.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

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

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

_cell_length_a                   10.30770(10)
_cell_length_b                   30.5567(3)
_cell_length_c                   13.49162(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.2974(10)
_cell_angle_gamma                90
_cell_volume                     4193.62(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1030
_cell_measurement_theta_min      4.2950

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 -2 0.0084
2 -1 2 0.0337
1 -1 -2 0.0482
-1 1 2 0.0613
0 1 0 0.0635
-2 -19 0 0.0332
-6 3 3 0.0409
6 -3 -3 0.0441
-6 -11 0 0.0237
5 11 0 0.0485
-5 10 5 0.0535
5 -10 -5 0.0380
0 -8 8 0.0497
0 8 -8 0.0441
0 -1 -2 0.0376
0 1 2 0.0538

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    8.535
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.716
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.21a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            18986
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.621
_diffrn_reflns_theta_max         74.208
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.715
_diffrn_reflns_point_group_measured_fraction_full 0.747
_reflns_number_total             12203
_reflns_number_gt                10666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.458
_reflns_Friedel_fraction_max     0.450
_reflns_Friedel_fraction_full    0.493

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_cell_refinement       'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+6.5438P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.54(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12203
_refine_ls_number_parameters     940
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.20660(9) 0.03960(3) 0.52856(7) 0.0114(2) Uani 1 1 d . . . . .
Br2 Br 0.49052(9) 0.04483(3) 0.86455(6) 0.01126(19) Uani 1 1 d . . . . .
Br3 Br 0.17923(9) 0.45513(3) 0.27550(6) 0.01036(19) Uani 1 1 d . . . . .
Br4 Br 0.45679(9) 0.46860(3) 0.61127(7) 0.01132(19) Uani 1 1 d . . . . .
Br4A Br 0.9321(8) 0.3031(2) 1.0154(5) 0.0414(17) Uiso 0.25 1 d . . P . .
Br4B Br 0.8870(6) 0.29476(13) 1.0109(3) 0.0436(8) Uiso 0.5 1 d . . P . .
Br4C Br 0.8306(8) 0.2880(2) 0.9964(5) 0.0381(13) Uiso 0.25 1 d . . P . .
Br4D Br 0.9593(6) 0.3785(2) 0.8538(5) 0.0310(14) Uiso 0.25 1 d . . P . .
Br4E Br 0.9417(4) 0.39236(13) 0.8546(3) 0.0335(8) Uiso 0.5 1 d . . P . .
Br4F Br 0.9106(5) 0.38961(17) 0.8238(4) 0.0230(11) Uiso 0.25 1 d . . P . .
Br4G Br 0.6387(5) 0.3063(2) 0.8014(5) 0.0339(14) Uiso 0.25 1 d . . P . .
Br4H Br 0.6326(3) 0.31974(17) 0.7768(3) 0.0394(8) Uiso 0.5 1 d . . P . .
Br4I Br 0.6301(7) 0.3356(3) 0.7540(6) 0.0457(18) Uiso 0.25 1 d . . P . .
Br4J Br 0.66366(13) 0.39543(5) 1.00047(10) 0.0343(3) Uani 1 1 d . . . . .
Ga1 Ga 0.34877(12) 0.04074(3) 0.69851(9) 0.0072(2) Uani 1 1 d . . . . .
Ga2 Ga 0.31684(11) 0.46378(4) 0.44181(8) 0.0071(2) Uani 1 1 d . . . . .
Ga4 Ga 0.77882(15) 0.34922(5) 0.90922(11) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.3434(8) 0.1095(2) 0.6906(6) 0.0109(15) Uani 1 1 d . . . . .
N1S N 0.8073(12) 0.1323(4) 0.8096(9) 0.041(3) Uani 1 1 d . . . . .
N2 N 0.3155(7) 0.3950(3) 0.4607(5) 0.0087(15) Uani 1 1 d . . . . .
N2S N 0.8549(11) 0.3655(4) 0.3680(11) 0.043(3) Uani 1 1 d . . . . .
N3 N 0.5157(8) 0.0391(3) 0.6256(6) 0.0123(17) Uani 1 1 d . . . . .
N4 N 1.1813(9) -0.0397(2) 0.2663(6) 0.0111(16) Uani 1 1 d . . . . .
N5 N 0.3523(9) -0.0282(3) 0.7007(6) 0.0137(15) Uani 1 1 d . . . . .
N6 N 0.3506(12) -0.3338(3) 0.7389(7) 0.029(2) Uani 1 1 d . . . . .
N7 N 0.4842(8) 0.4612(2) 0.3744(6) 0.0067(15) Uani 1 1 d . . . . .
N8 N 1.1479(8) 0.5293(3) 0.0086(6) 0.0117(15) Uani 1 1 d . . . . .
N9 N 0.3190(8) 0.5331(2) 0.4297(6) 0.0083(15) Uani 1 1 d . . . . .
N10 N 0.3164(10) 0.8381(3) 0.4103(7) 0.0222(19) Uani 1 1 d . U . . .
C11S C 0.8277(14) 0.1264(5) 0.7172(12) 0.042(3) Uani 1 1 d . . . . .
H11S H 0.829121 0.097236 0.693212 0.050 Uiso 1 1 calc R U . . .
C12S C 0.8477(13) 0.1607(4) 0.6505(10) 0.036(3) Uani 1 1 d . . . . .
H12S H 0.850431 0.155155 0.581572 0.043 Uiso 1 1 calc R U . . .
C13S C 0.8629(13) 0.2017(4) 0.6885(13) 0.039(3) Uani 1 1 d . . . . .
C14S C 0.8448(16) 0.2096(5) 0.7864(13) 0.051(4) Uani 1 1 d . . . . .
H14S H 0.849367 0.238363 0.813376 0.062 Uiso 1 1 calc R U . . .
C15S C 0.8199(14) 0.1736(5) 0.8436(11) 0.044(3) Uani 1 1 d . . . . .
H15S H 0.811006 0.178697 0.911665 0.052 Uiso 1 1 calc R U . . .
C16S C 0.8934(15) 0.2407(5) 0.6212(14) 0.050(4) Uani 1 1 d . . . . .
H16A H 0.939228 0.264034 0.664059 0.060 Uiso 1 1 calc R U . . .
H16B H 0.952455 0.230564 0.574830 0.060 Uiso 1 1 calc R U . . .
C17S C 0.7690(14) 0.2588(6) 0.5613(15) 0.059(5) Uani 1 1 d . . . . .
H17A H 0.710723 0.269558 0.607518 0.071 Uiso 1 1 calc R U . . .
H17B H 0.722128 0.235318 0.519344 0.071 Uiso 1 1 calc R U . . .
C18S C 0.8006(16) 0.2966(5) 0.4934(12) 0.047(4) Uani 1 1 d . . . . .
C19S C 0.8242(14) 0.2892(4) 0.4008(11) 0.037(3) Uani 1 1 d . . . . .
H19S H 0.824172 0.260030 0.376621 0.045 Uiso 1 1 calc R U . . .
C20S C 0.8491(13) 0.3237(5) 0.3386(11) 0.039(3) Uani 1 1 d . . . . .
H20S H 0.862568 0.317135 0.272240 0.047 Uiso 1 1 calc R U . . .
C21S C 0.8319(14) 0.3728(5) 0.4605(14) 0.049(4) Uani 1 1 d . . . . .
H21S H 0.833364 0.402301 0.482601 0.059 Uiso 1 1 calc R U . . .
C22S C 0.8058(16) 0.3409(5) 0.5276(12) 0.049(4) Uani 1 1 d . . . . .
H22S H 0.791938 0.348186 0.593524 0.058 Uiso 1 1 calc R U . . .
C111 C 0.4558(9) 0.1339(3) 0.7097(7) 0.0123(18) Uani 1 1 d . . . . .
H111 H 0.536962 0.119870 0.733865 0.015 Uiso 1 1 calc R U . . .
C112 C 0.4536(11) 0.1790(3) 0.6944(7) 0.017(2) Uani 1 1 d . . . . .
H112 H 0.532947 0.195314 0.708259 0.020 Uiso 1 1 calc R U . . .
C113 C 0.3387(10) 0.1999(3) 0.6598(7) 0.0148(19) Uani 1 1 d . . . . .
C114 C 0.2239(10) 0.1758(3) 0.6437(8) 0.018(2) Uani 1 1 d . . . . .
H114 H 0.141669 0.189848 0.623627 0.021 Uiso 1 1 calc R U . . .
C115 C 0.2300(9) 0.1305(3) 0.6573(7) 0.0096(17) Uani 1 1 d . . . . .
H115 H 0.151274 0.113940 0.642502 0.012 Uiso 1 1 calc R U . . .
C116 C 0.3338(12) 0.2485(3) 0.6385(8) 0.021(2) Uani 1 1 d . U . . .
H11A H 0.415292 0.262597 0.672844 0.025 Uiso 1 1 calc R U . . .
H11B H 0.258344 0.261737 0.664615 0.025 Uiso 1 1 calc R U . . .
C117 C 0.3193(12) 0.2565(3) 0.5242(8) 0.023(2) Uani 1 1 d . . . . .
H11C H 0.394385 0.242938 0.498198 0.028 Uiso 1 1 calc R U . . .
H11D H 0.237587 0.242418 0.490101 0.028 Uiso 1 1 calc R U . . .
C118 C 0.3150(11) 0.3051(3) 0.5006(8) 0.019(2) Uani 1 1 d . U . . .
C119 C 0.4331(11) 0.3293(3) 0.5144(8) 0.017(2) Uani 1 1 d . . . . .
H119 H 0.515017 0.315340 0.536454 0.021 Uiso 1 1 calc R U . . .
C120 C 0.4270(9) 0.3736(3) 0.4952(7) 0.0112(18) Uani 1 1 d . . . . .
H120 H 0.506496 0.389921 0.507069 0.013 Uiso 1 1 calc R U . . .
C121 C 0.2046(10) 0.3714(3) 0.4434(7) 0.0125(18) Uani 1 1 d . . . . .
H121 H 0.125090 0.385664 0.415783 0.015 Uiso 1 1 calc R U . . .
C122 C 0.2008(10) 0.3277(3) 0.4638(7) 0.0144(19) Uani 1 1 d . . . . .
H122 H 0.119090 0.312666 0.452596 0.017 Uiso 1 1 calc R U . . .
C311 C 0.5274(10) 0.0640(3) 0.5446(7) 0.016(2) Uani 1 1 d . . . . .
H311 H 0.462238 0.085477 0.522648 0.019 Uiso 1 1 calc R U . . .
C312 C 0.6296(10) 0.0592(3) 0.4941(8) 0.018(2) Uani 1 1 d . . . . .
H312 H 0.635877 0.078071 0.439171 0.022 Uiso 1 1 calc R U . . .
C313 C 0.7251(10) 0.0276(4) 0.5196(8) 0.018(2) Uani 1 1 d . . . . .
C314 C 0.7145(10) 0.0019(4) 0.6030(8) 0.022(2) Uani 1 1 d . . . . .
H314 H 0.777311 -0.020384 0.624075 0.027 Uiso 1 1 calc R U . . .
C315 C 0.6109(11) 0.0092(4) 0.6551(7) 0.020(2) Uani 1 1 d . . . . .
H315 H 0.606604 -0.007467 0.713897 0.024 Uiso 1 1 calc R U . . .
C316 C 0.8371(13) 0.0215(4) 0.4619(11) 0.034(3) Uani 1 1 d . . . . .
H31A H 0.820542 0.039623 0.400383 0.041 Uiso 1 1 calc R U . . .
H31B H 0.918883 0.032272 0.503368 0.041 Uiso 1 1 calc R U . . .
C317 C 0.8580(13) -0.0251(4) 0.4323(10) 0.031(3) Uani 1 1 d . . . . .
H31C H 0.776324 -0.036095 0.390996 0.037 Uiso 1 1 calc R U . . .
H31D H 0.875635 -0.043340 0.493668 0.037 Uiso 1 1 calc R U . . .
C318 C 0.9701(10) -0.0304(3) 0.3740(7) 0.014(2) Uani 1 1 d . . . . .
C319 C 0.9862(10) -0.0027(4) 0.2941(7) 0.0160(19) Uani 1 1 d . . . . .
H319 H 0.924774 0.020204 0.275311 0.019 Uiso 1 1 calc R U . . .
C320 C 1.0887(10) -0.0081(3) 0.2432(7) 0.0128(19) Uani 1 1 d . . . . .
H320 H 1.095774 0.011102 0.188983 0.015 Uiso 1 1 calc R U . . .
C321 C 1.1654(10) -0.0665(3) 0.3439(7) 0.0133(19) Uani 1 1 d . . . . .
H321 H 1.229501 -0.088552 0.363382 0.016 Uiso 1 1 calc R U . . .
C322 C 1.0617(10) -0.0634(3) 0.3950(7) 0.0139(19) Uani 1 1 d . . . . .
H322 H 1.052564 -0.084236 0.445683 0.017 Uiso 1 1 calc R U . . .
C511 C 0.3595(11) -0.0510(3) 0.6170(8) 0.018(2) Uani 1 1 d . . . . .
H511 H 0.367033 -0.035300 0.557418 0.022 Uiso 1 1 calc R U . . .
C512 C 0.3566(14) -0.0958(4) 0.6128(8) 0.030(3) Uani 1 1 d . . . . .
H512 H 0.364349 -0.110482 0.551975 0.036 Uiso 1 1 calc R U . . .
C513 C 0.3421(16) -0.1195(4) 0.6982(11) 0.037(3) Uani 1 1 d . U . . .
C514 C 0.3325(13) -0.0958(4) 0.7850(8) 0.028(3) Uani 1 1 d . . . . .
H514 H 0.323566 -0.110677 0.845373 0.034 Uiso 1 1 calc R U . . .
C515 C 0.3362(10) -0.0510(3) 0.7827(7) 0.0133(19) Uani 1 1 d . . . . .
H515 H 0.326808 -0.035311 0.841990 0.016 Uiso 1 1 calc R U . . .
C516 C 0.3498(18) -0.1692(4) 0.6939(12) 0.044(3) Uani 1 1 d . U . . .
H51A H 0.284524 -0.179274 0.636417 0.053 Uiso 1 1 calc R U . . .
H51B H 0.437834 -0.177152 0.679281 0.053 Uiso 1 1 calc R U . . .
C517 C 0.3277(18) -0.1934(4) 0.7826(11) 0.047(4) Uani 1 1 d . . . . .
H51C H 0.240046 -0.185935 0.798909 0.057 Uiso 1 1 calc R U . . .
H51D H 0.394743 -0.184989 0.840537 0.057 Uiso 1 1 calc R U . . .
C518 C 0.3352(17) -0.2419(4) 0.7646(10) 0.046(4) Uani 1 1 d . . . . .
C519 C 0.4553(17) -0.2636(4) 0.7752(10) 0.045(3) Uani 1 1 d . . . . .
H519 H 0.535147 -0.247689 0.791203 0.054 Uiso 1 1 calc R U . . .
C520 C 0.4576(14) -0.3103(4) 0.7617(9) 0.032(3) Uani 1 1 d . . . . .
H520 H 0.540331 -0.324746 0.769675 0.038 Uiso 1 1 calc R U . . .
C521 C 0.2342(14) -0.3115(4) 0.7258(9) 0.030(3) Uani 1 1 d . . . . .
H521 H 0.155509 -0.327853 0.708007 0.036 Uiso 1 1 calc R U . . .
C522 C 0.2229(15) -0.2670(4) 0.7364(10) 0.039(3) Uani 1 1 d . . . . .
H522 H 0.138862 -0.253457 0.724513 0.047 Uiso 1 1 calc R U . . .
C711 C 0.5004(9) 0.4306(3) 0.3047(7) 0.0092(17) Uani 1 1 d . . . . .
H711 H 0.435869 0.408348 0.289261 0.011 Uiso 1 1 calc R U . . .
C712 C 0.6085(10) 0.4308(3) 0.2551(8) 0.016(2) Uani 1 1 d . U . . .
H712 H 0.617001 0.408750 0.206952 0.019 Uiso 1 1 calc R U . . .
C713 C 0.7042(10) 0.4630(3) 0.2755(7) 0.013(2) Uani 1 1 d . . . . .
C714 C 0.6849(9) 0.4951(3) 0.3470(7) 0.0141(19) Uani 1 1 d . . . . .
H714 H 0.745535 0.518554 0.361275 0.017 Uiso 1 1 calc R U . . .
C715 C 0.5772(9) 0.4922(3) 0.3963(7) 0.0111(18) Uani 1 1 d . U . . .
H715 H 0.568701 0.512917 0.447377 0.013 Uiso 1 1 calc R U . . .
C716 C 0.8204(11) 0.4670(4) 0.2216(9) 0.021(2) Uani 1 1 d . . . . .
H71A H 0.823842 0.441000 0.178171 0.026 Uiso 1 1 calc R U . . .
H71B H 0.902108 0.467465 0.271516 0.026 Uiso 1 1 calc R U . . .
C717 C 0.8137(11) 0.5081(4) 0.1576(9) 0.026(2) Uani 1 1 d . U . . .
H71C H 0.734401 0.506480 0.105492 0.031 Uiso 1 1 calc R U . . .
H71D H 0.803672 0.533667 0.200674 0.031 Uiso 1 1 calc R U . . .
C718 C 0.9304(9) 0.5152(4) 0.1075(8) 0.020(2) Uani 1 1 d . . . . .
C719 C 1.0237(11) 0.5472(4) 0.1393(8) 0.022(2) Uani 1 1 d . . . . .
H719 H 1.013786 0.565112 0.195139 0.026 Uiso 1 1 calc R U . . .
C720 C 1.1310(9) 0.5534(3) 0.0907(7) 0.0123(18) Uani 1 1 d . . . . .
H720 H 1.194371 0.575050 0.115214 0.015 Uiso 1 1 calc R U . . .
C721 C 1.0563(10) 0.4987(3) -0.0220(7) 0.0154(19) Uani 1 1 d . . . . .
H721 H 1.064967 0.482065 -0.080118 0.018 Uiso 1 1 calc R U . . .
C722 C 0.9529(10) 0.4901(4) 0.0249(8) 0.019(2) Uani 1 1 d . . . . .
H722 H 0.894753 0.466796 0.001769 0.023 Uiso 1 1 calc R U . . .
C911 C 0.3264(9) 0.5518(3) 0.3415(7) 0.0138(19) Uani 1 1 d . . . . .
H911 H 0.333807 0.533556 0.285605 0.017 Uiso 1 1 calc R U . . .
C912 C 0.3236(10) 0.5966(3) 0.3283(8) 0.0168(19) Uani 1 1 d . . . . .
H912 H 0.333003 0.609031 0.265335 0.020 Uiso 1 1 calc R U . . .
C913 C 0.3065(12) 0.6237(4) 0.4100(9) 0.025(2) Uani 1 1 d . . . . .
C914 C 0.3004(10) 0.6041(3) 0.5010(8) 0.018(2) Uani 1 1 d . . . . .
H914 H 0.292231 0.621652 0.557773 0.022 Uiso 1 1 calc R U . . .
C915 C 0.3061(10) 0.5590(3) 0.5101(7) 0.0135(18) Uani 1 1 d . U . . .
H915 H 0.301070 0.545821 0.573212 0.016 Uiso 1 1 calc R U . . .
C916 C 0.2992(16) 0.6734(4) 0.3925(8) 0.037(3) Uani 1 1 d . . . . .
H91A H 0.356547 0.681092 0.342912 0.045 Uiso 1 1 calc R U . . .
H91B H 0.207917 0.681134 0.362654 0.045 Uiso 1 1 calc R U . . .
C917 C 0.337(2) 0.6997(4) 0.4811(11) 0.054(4) Uani 1 1 d . U . . .
H91C H 0.426878 0.691429 0.513338 0.065 Uiso 1 1 calc R U . . .
H91D H 0.276534 0.693828 0.529519 0.065 Uiso 1 1 calc R U . . .
C918 C 0.3342(18) 0.7492(4) 0.4561(9) 0.050(4) Uani 1 1 d . . . . .
C919 C 0.4463(14) 0.7743(4) 0.4593(9) 0.036(3) Uani 1 1 d . . . . .
H919 H 0.531382 0.761895 0.476736 0.043 Uiso 1 1 calc R U . . .
C920 C 0.4300(14) 0.8174(4) 0.4364(9) 0.030(3) Uani 1 1 d . . . . .
H920 H 0.507538 0.834446 0.439432 0.036 Uiso 1 1 calc R U . . .
C921 C 0.2068(14) 0.8134(3) 0.4053(8) 0.028(3) Uani 1 1 d . . . . .
H921 H 0.123275 0.826696 0.386068 0.033 Uiso 1 1 calc R U . . .
C922 C 0.2134(15) 0.7691(4) 0.4275(10) 0.038(3) Uani 1 1 d . . . . .
H922 H 0.134971 0.752351 0.422997 0.046 Uiso 1 1 calc R U . . .
Br3A Br 0.9754(8) 0.1010(3) 0.1446(5) 0.031(2) Uiso 0.22 1 d . . P A 1
Br3B Br 1.0038(5) 0.1099(2) 0.1447(3) 0.0214(10) Uiso 0.35 1 d . . P A 1
Br3C Br 1.0046(6) 0.1279(3) 0.1303(5) 0.0351(14) Uiso 0.23 1 d . . P A 1
Br3D Br 0.7030(4) 0.09817(15) 0.2467(3) 0.0353(8) Uiso 0.4 1 d . . P A 1
Br3E Br 0.6710(4) 0.11248(15) 0.2423(3) 0.0363(8) Uiso 0.4 1 d . . P A 1
Br3F Br 0.8754(12) 0.2162(3) 0.1720(7) 0.052(2) Uiso 0.2 1 d . . P A 1
Br3G Br 0.8056(5) 0.21444(11) 0.1694(2) 0.0543(8) Uiso 0.6 1 d . . P A 1
Br3H Br 0.9771(5) 0.1560(2) 0.4024(3) 0.0147(9) Uiso 0.3 1 d . . P A 1
Br3I Br 0.9886(7) 0.1702(2) 0.3911(4) 0.0301(12) Uiso 0.3 1 d . . P A 1
Br3J Br 1.0247(10) 0.1590(4) 0.3964(6) 0.033(2) Uiso 0.2 1 d . . P A 1
Ga3A Ga 0.86946(19) 0.14927(6) 0.23878(13) 0.0280(4) Uani 0.8 1 d . . P A 1
Br3K Br 0.6472(6) 0.1731(2) 0.4114(5) 0.0341(13) Uiso 0.2 1 d . . P B 2
Br3L Br 0.7368(9) 0.0949(3) 0.2091(8) 0.053(2) Uiso 0.2 1 d . . P B 2
Br3M Br 1.0048(8) 0.1420(3) 0.4038(4) 0.0227(14) Uiso 0.2 1 d . . P B 2
Br3N Br 0.7499(7) 0.21364(18) 0.1749(4) 0.0217(12) Uiso 0.2 1 d . . P B 2
Ga3B Ga 0.7994(8) 0.1580(2) 0.3036(6) 0.0341(17) Uani 0.2 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ga1 2.5140(15) . ?
Br2 Ga1 2.4721(15) . ?
Br3 Ga2 2.4674(15) . ?
Br4 Ga2 2.5029(14) . ?
Br4A Br4B 0.524(7) . ?
Br4A Br4C 1.134(10) . ?
Br4A Ga4 2.409(7) . ?
Br4B Br4C 0.618(6) . ?
Br4B Ga4 2.324(4) . ?
Br4C Ga4 2.227(6) . ?
Br4D Br4F 0.683(8) . ?
Br4D Ga4 2.296(6) . ?
Br4E Ga4 2.345(4) . ?
Br4F Ga4 2.281(5) . ?
Br4G Br4H 0.525(6) . ?
Br4G Br4I 1.094(11) . ?
Br4G Ga4 2.290(6) . ?
Br4H Br4I 0.572(8) . ?
Br4H Ga4 2.325(4) . ?
Br4I Ga4 2.423(7) . ?
Br4J Ga4 2.3217(19) . ?
Ga1 N4 2.080(9) 2_455 ?
Ga1 N1 2.103(8) . ?
Ga1 N5 2.108(8) . ?
Ga1 N3 2.116(8) . ?
Ga2 N7 2.078(8) . ?
Ga2 N8 2.096(8) 2_465 ?
Ga2 N2 2.118(8) . ?
Ga2 N9 2.124(8) . ?
N1 C115 1.346(12) . ?
N1 C111 1.368(12) . ?
N1S C11S 1.310(19) . ?
N1S C15S 1.34(2) . ?
N2 C120 1.338(12) . ?
N2 C121 1.340(12) . ?
N2S C21S 1.33(2) . ?
N2S C20S 1.337(19) . ?
N3 C315 1.353(13) . ?
N3 C311 1.354(13) . ?
N4 C320 1.358(13) . ?
N4 C321 1.360(13) . ?
N5 C511 1.339(14) . ?
N5 C515 1.340(13) . ?
N6 C520 1.311(18) . ?
N6 C521 1.367(17) . ?
N7 C715 1.345(12) . ?
N7 C711 1.357(11) . ?
N8 C721 1.347(13) . ?
N8 C720 1.365(12) . ?
N9 C911 1.333(12) . ?
N9 C915 1.366(12) . ?
N10 C920 1.327(17) . ?
N10 C921 1.351(16) . ?
C11S C12S 1.42(2) . ?
C12S C13S 1.35(2) . ?
C13S C14S 1.38(2) . ?
C13S C16S 1.56(2) . ?
C14S C15S 1.39(2) . ?
C16S C17S 1.506(18) . ?
C17S C18S 1.54(2) . ?
C18S C19S 1.33(2) . ?
C18S C22S 1.43(2) . ?
C19S C20S 1.40(2) . ?
C21S C22S 1.39(2) . ?
C111 C112 1.394(14) . ?
C112 C113 1.360(15) . ?
C113 C114 1.382(14) . ?
C113 C116 1.512(14) . ?
C114 C115 1.395(14) . ?
C116 C117 1.544(14) . ?
C117 C118 1.517(14) . ?
C118 C122 1.386(14) . ?
C118 C119 1.411(16) . ?
C119 C120 1.379(13) . ?
C121 C122 1.364(14) . ?
C311 C312 1.352(14) . ?
C312 C313 1.381(16) . ?
C313 C314 1.393(16) . ?
C313 C316 1.504(13) . ?
C314 C315 1.388(15) . ?
C316 C317 1.504(16) . ?
C317 C318 1.507(14) . ?
C318 C322 1.379(15) . ?
C318 C319 1.402(15) . ?
C319 C320 1.360(15) . ?
C321 C322 1.366(15) . ?
C511 C512 1.369(15) . ?
C512 C513 1.389(19) . ?
C513 C514 1.393(17) . ?
C513 C516 1.523(17) . ?
C514 C515 1.372(15) . ?
C516 C517 1.46(2) . ?
C517 C518 1.507(18) . ?
C518 C522 1.39(2) . ?
C518 C519 1.39(2) . ?
C519 C520 1.441(17) . ?
C521 C522 1.374(17) . ?
C711 C712 1.389(13) . ?
C712 C713 1.388(14) . ?
C713 C714 1.413(14) . ?
C713 C716 1.503(14) . ?
C714 C715 1.386(13) . ?
C716 C717 1.519(15) . ?
C717 C718 1.488(13) . ?
C718 C719 1.390(16) . ?
C718 C722 1.402(16) . ?
C719 C720 1.387(14) . ?
C721 C722 1.351(15) . ?
C911 C912 1.382(14) . ?
C912 C913 1.410(14) . ?
C913 C914 1.376(16) . ?
C913 C916 1.539(16) . ?
C914 C915 1.386(14) . ?
C916 C917 1.441(17) . ?
C917 C918 1.547(19) . ?
C918 C919 1.38(2) . ?
C918 C922 1.38(2) . ?
C919 C920 1.356(17) . ?
C921 C922 1.386(16) . ?
Br3A Br3C 0.905(11) . ?
Br3A Ga3A 2.330(8) . ?
Br3B Br3C 0.584(7) . ?
Br3B Ga3A 2.355(5) . ?
Br3C Ga3A 2.273(6) . ?
Br3D Br3E 0.545(4) . ?
Br3D Ga3A 2.335(4) . ?
Br3E Ga3A 2.341(4) . ?
Br3F Br3G 0.717(9) . ?
Br3F Ga3A 2.239(9) . ?
Br3G Ga3A 2.253(4) . ?
Br3H Br3J 0.518(9) . ?
Br3H Ga3A 2.314(4) . ?
Br3I Br3J 0.502(10) . ?
Br3I Ga3A 2.307(5) . ?
Br3J Ga3A 2.464(8) . ?
Br3K Ga3B 2.351(11) . ?
Br3L Ga3B 2.343(12) . ?
Br3M Ga3B 2.372(11) . ?
Br3N Ga3B 2.426(9) . ?

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
Br4B Br4A Br4C 7.8(8) . . ?
Br4B Br4A Ga4 74.5(9) . . ?
Br4C Br4A Ga4 67.1(4) . . ?
Br4A Br4B Br4C 165.5(14) . . ?
Br4A Br4B Ga4 93.0(9) . . ?
Br4C Br4B Ga4 73.4(7) . . ?
Br4B Br4C Br4A 6.6(6) . . ?
Br4B Br4C Ga4 91.2(7) . . ?
Br4A Br4C Ga4 85.0(4) . . ?
Br4F Br4D Ga4 80.2(6) . . ?
Br4D Br4F Ga4 82.7(6) . . ?
Br4H Br4G Br4I 3.9(8) . . ?
Br4H Br4G Ga4 87.3(9) . . ?
Br4I Br4G Ga4 83.5(5) . . ?
Br4G Br4H Br4I 172.5(15) . . ?
Br4G Br4H Ga4 79.6(8) . . ?
Br4I Br4H Ga4 93.0(9) . . ?
Br4H Br4I Br4G 3.6(7) . . ?
Br4H Br4I Ga4 73.4(9) . . ?
Br4G Br4I Ga4 69.9(4) . . ?
N4 Ga1 N1 91.2(3) 2_455 . ?
N4 Ga1 N5 89.5(3) 2_455 . ?
N1 Ga1 N5 177.9(3) . . ?
N4 Ga1 N3 177.2(3) 2_455 . ?
N1 Ga1 N3 91.0(3) . . ?
N5 Ga1 N3 88.2(3) . . ?
N4 Ga1 Br2 90.7(2) 2_455 . ?
N1 Ga1 Br2 90.1(2) . . ?
N5 Ga1 Br2 91.8(3) . . ?
N3 Ga1 Br2 91.0(2) . . ?
N4 Ga1 Br1 89.9(2) 2_455 . ?
N1 Ga1 Br1 87.8(2) . . ?
N5 Ga1 Br1 90.3(3) . . ?
N3 Ga1 Br1 88.5(2) . . ?
Br2 Ga1 Br1 177.82(6) . . ?
N7 Ga2 N8 176.4(3) . 2_465 ?
N7 Ga2 N2 92.1(3) . . ?
N8 Ga2 N2 91.5(3) 2_465 . ?
N7 Ga2 N9 89.1(3) . . ?
N8 Ga2 N9 87.3(3) 2_465 . ?
N2 Ga2 N9 177.5(3) . . ?
N7 Ga2 Br3 89.7(2) . . ?
N8 Ga2 Br3 90.4(2) 2_465 . ?
N2 Ga2 Br3 89.4(2) . . ?
N9 Ga2 Br3 92.8(2) . . ?
N7 Ga2 Br4 90.3(2) . . ?
N8 Ga2 Br4 89.9(2) 2_465 . ?
N2 Ga2 Br4 87.9(2) . . ?
N9 Ga2 Br4 90.0(2) . . ?
Br3 Ga2 Br4 177.22(6) . . ?
Br4C Ga4 Br4F 127.6(2) . . ?
Br4C Ga4 Br4G 85.9(3) . . ?
Br4F Ga4 Br4G 110.8(2) . . ?
Br4C Ga4 Br4D 111.2(3) . . ?
Br4F Ga4 Br4D 17.2(2) . . ?
Br4G Ga4 Br4D 118.5(2) . . ?
Br4C Ga4 Br4J 109.27(17) . . ?
Br4F Ga4 Br4J 109.63(15) . . ?
Br4G Ga4 Br4J 111.16(16) . . ?
Br4D Ga4 Br4J 116.50(19) . . ?
Br4C Ga4 Br4B 15.43(17) . . ?
Br4F Ga4 Br4B 114.7(2) . . ?
Br4G Ga4 Br4B 99.1(2) . . ?
Br4D Ga4 Br4B 97.7(2) . . ?
Br4J Ga4 Br4B 111.10(11) . . ?
Br4C Ga4 Br4H 98.7(3) . . ?
Br4F Ga4 Br4H 100.7(2) . . ?
Br4G Ga4 Br4H 13.03(16) . . ?
Br4D Ga4 Br4H 111.1(2) . . ?
Br4J Ga4 Br4H 108.65(11) . . ?
Br4B Ga4 Br4H 111.5(2) . . ?
Br4C Ga4 Br4E 121.0(2) . . ?
Br4F Ga4 Br4E 12.07(14) . . ?
Br4G Ga4 Br4E 122.2(2) . . ?
Br4D Ga4 Br4E 11.35(16) . . ?
Br4J Ga4 Br4E 106.14(12) . . ?
Br4B Ga4 Br4E 106.75(19) . . ?
Br4H Ga4 Br4E 112.62(17) . . ?
Br4C Ga4 Br4A 28.0(3) . . ?
Br4F Ga4 Br4A 103.3(3) . . ?
Br4G Ga4 Br4A 109.2(3) . . ?
Br4D Ga4 Br4A 86.2(3) . . ?
Br4J Ga4 Br4A 112.51(17) . . ?
Br4B Ga4 Br4A 12.55(17) . . ?
Br4H Ga4 Br4A 120.8(2) . . ?
Br4E Ga4 Br4A 94.7(2) . . ?
Br4C Ga4 Br4I 112.1(3) . . ?
Br4F Ga4 Br4I 90.1(3) . . ?
Br4G Ga4 Br4I 26.7(3) . . ?
Br4D Ga4 Br4I 102.6(2) . . ?
Br4J Ga4 Br4I 104.86(18) . . ?
Br4B Ga4 Br4I 124.3(3) . . ?
Br4H Ga4 Br4I 13.63(18) . . ?
Br4E Ga4 Br4I 102.2(2) . . ?
Br4A Ga4 Br4I 132.5(3) . . ?
C115 N1 C111 117.7(8) . . ?
C115 N1 Ga1 120.6(6) . . ?
C111 N1 Ga1 121.4(6) . . ?
C11S N1S C15S 115.6(12) . . ?
C120 N2 C121 117.3(8) . . ?
C120 N2 Ga2 120.3(6) . . ?
C121 N2 Ga2 122.4(6) . . ?
C21S N2S C20S 115.6(13) . . ?
C315 N3 C311 117.5(8) . . ?
C315 N3 Ga1 119.0(7) . . ?
C311 N3 Ga1 123.2(7) . . ?
C320 N4 C321 115.9(8) . . ?
C320 N4 Ga1 120.9(6) . 2_654 ?
C321 N4 Ga1 122.7(7) . 2_654 ?
C511 N5 C515 117.3(8) . . ?
C511 N5 Ga1 120.7(7) . . ?
C515 N5 Ga1 121.7(7) . . ?
C520 N6 C521 116.4(10) . . ?
C715 N7 C711 118.4(8) . . ?
C715 N7 Ga2 119.4(6) . . ?
C711 N7 Ga2 122.2(6) . . ?
C721 N8 C720 116.7(8) . . ?
C721 N8 Ga2 121.9(7) . 2_664 ?
C720 N8 Ga2 121.2(7) . 2_664 ?
C911 N9 C915 119.2(8) . . ?
C911 N9 Ga2 119.9(6) . . ?
C915 N9 Ga2 120.8(6) . . ?
C920 N10 C921 116.2(10) . . ?
N1S C11S C12S 124.4(13) . . ?
C13S C12S C11S 117.6(13) . . ?
C12S C13S C14S 119.9(14) . . ?
C12S C13S C16S 120.5(15) . . ?
C14S C13S C16S 119.6(13) . . ?
C13S C14S C15S 117.2(13) . . ?
N1S C15S C14S 124.7(13) . . ?
C17S C16S C13S 111.1(12) . . ?
C16S C17S C18S 110.6(13) . . ?
C19S C18S C22S 117.4(14) . . ?
C19S C18S C17S 121.3(15) . . ?
C22S C18S C17S 121.2(16) . . ?
C18S C19S C20S 121.1(13) . . ?
N2S C20S C19S 123.2(14) . . ?
N2S C21S C22S 125.5(16) . . ?
C21S C22S C18S 117.1(15) . . ?
N1 C111 C112 121.3(9) . . ?
C113 C112 C111 120.5(9) . . ?
C112 C113 C114 118.6(9) . . ?
C112 C113 C116 121.8(9) . . ?
C114 C113 C116 119.5(10) . . ?
C113 C114 C115 119.3(9) . . ?
N1 C115 C114 122.4(9) . . ?
C113 C116 C117 109.8(8) . . ?
C118 C117 C116 110.9(8) . . ?
C122 C118 C119 116.7(9) . . ?
C122 C118 C117 123.9(10) . . ?
C119 C118 C117 119.3(9) . . ?
C120 C119 C118 118.6(9) . . ?
N2 C120 C119 123.7(9) . . ?
N2 C121 C122 122.9(9) . . ?
C121 C122 C118 120.7(9) . . ?
C312 C311 N3 121.5(10) . . ?
C311 C312 C313 122.3(10) . . ?
C312 C313 C314 116.7(9) . . ?
C312 C313 C316 122.3(10) . . ?
C314 C313 C316 121.0(11) . . ?
C315 C314 C313 119.0(10) . . ?
N3 C315 C314 122.8(10) . . ?
C317 C316 C313 114.3(9) . . ?
C316 C317 C318 113.3(9) . . ?
C322 C318 C319 115.9(9) . . ?
C322 C318 C317 121.9(9) . . ?
C319 C318 C317 122.2(10) . . ?
C320 C319 C318 120.9(9) . . ?
N4 C320 C319 123.1(9) . . ?
N4 C321 C322 123.2(9) . . ?
C321 C322 C318 120.9(9) . . ?
N5 C511 C512 123.4(10) . . ?
C511 C512 C513 119.4(10) . . ?
C512 C513 C514 117.3(10) . . ?
C512 C513 C516 118.4(12) . . ?
C514 C513 C516 124.1(13) . . ?
C515 C514 C513 119.6(10) . . ?
N5 C515 C514 123.0(9) . . ?
C517 C516 C513 117.4(13) . . ?
C516 C517 C518 110.4(12) . . ?
C522 C518 C519 117.1(12) . . ?
C522 C518 C517 121.6(14) . . ?
C519 C518 C517 121.3(15) . . ?
C518 C519 C520 119.4(14) . . ?
N6 C520 C519 122.8(13) . . ?
N6 C521 C522 124.6(13) . . ?
C521 C522 C518 119.6(13) . . ?
N7 C711 C712 121.9(9) . . ?
C713 C712 C711 120.5(9) . . ?
C712 C713 C714 116.9(9) . . ?
C712 C713 C716 123.9(9) . . ?
C714 C713 C716 119.0(9) . . ?
C715 C714 C713 119.7(9) . . ?
N7 C715 C714 122.5(9) . . ?
C713 C716 C717 112.1(9) . . ?
C718 C717 C716 114.4(9) . . ?
C719 C718 C722 115.8(9) . . ?
C719 C718 C717 122.2(10) . . ?
C722 C718 C717 122.0(10) . . ?
C720 C719 C718 121.0(10) . . ?
N8 C720 C719 121.7(9) . . ?
N8 C721 C722 124.0(10) . . ?
C721 C722 C718 120.7(10) . . ?
N9 C911 C912 122.4(9) . . ?
C911 C912 C913 118.9(10) . . ?
C914 C913 C912 118.2(10) . . ?
C914 C913 C916 123.9(10) . . ?
C912 C913 C916 118.0(10) . . ?
C913 C914 C915 120.3(9) . . ?
N9 C915 C914 120.9(9) . . ?
C917 C916 C913 115.1(10) . . ?
C916 C917 C918 111.7(12) . . ?
C919 C918 C922 118.3(12) . . ?
C919 C918 C917 123.3(15) . . ?
C922 C918 C917 118.3(15) . . ?
C920 C919 C918 117.4(13) . . ?
N10 C920 C919 126.5(13) . . ?
N10 C921 C922 121.6(13) . . ?
C918 C922 C921 120.0(13) . . ?
Br3C Br3A Ga3A 75.1(6) . . ?
Br3C Br3B Ga3A 74.8(8) . . ?
Br3B Br3C Br3A 18.6(8) . . ?
Br3B Br3C Ga3A 90.9(8) . . ?
Br3A Br3C Ga3A 82.2(6) . . ?
Br3E Br3D Ga3A 84.0(7) . . ?
Br3D Br3E Ga3A 82.6(7) . . ?
Br3G Br3F Ga3A 81.9(8) . . ?
Br3F Br3G Ga3A 79.7(8) . . ?
Br3J Br3H Ga3A 100.8(10) . . ?
Br3J Br3I Ga3A 102.4(13) . . ?
Br3I Br3J Br3H 56.1(13) . . ?
Br3I Br3J Ga3A 66.1(12) . . ?
Br3H Br3J Ga3A 67.3(10) . . ?
Br3F Ga3A Br3G 18.4(2) . . ?
Br3F Ga3A Br3C 86.8(3) . . ?
Br3G Ga3A Br3C 98.9(2) . . ?
Br3F Ga3A Br3I 93.4(3) . . ?
Br3G Ga3A Br3I 101.7(2) . . ?
Br3C Ga3A Br3I 111.1(2) . . ?
Br3F Ga3A Br3H 105.2(3) . . ?
Br3G Ga3A Br3H 112.3(2) . . ?
Br3C Ga3A Br3H 113.0(2) . . ?
Br3I Ga3A Br3H 11.93(16) . . ?
Br3F Ga3A Br3A 108.2(3) . . ?
Br3G Ga3A Br3A 117.6(2) . . ?
Br3C Ga3A Br3A 22.6(3) . . ?
Br3I Ga3A Br3A 115.6(3) . . ?
Br3H Ga3A Br3A 112.4(3) . . ?
Br3F Ga3A Br3D 134.2(3) . . ?
Br3G Ga3A Br3D 116.28(19) . . ?
Br3C Ga3A Br3D 111.6(2) . . ?
Br3I Ga3A Br3D 115.7(2) . . ?
Br3H Ga3A Br3D 104.99(19) . . ?
Br3A Ga3A Br3D 90.8(3) . . ?
Br3F Ga3A Br3E 121.8(3) . . ?
Br3G Ga3A Br3E 103.62(19) . . ?
Br3C Ga3A Br3E 120.2(2) . . ?
Br3I Ga3A Br3E 117.1(2) . . ?
Br3H Ga3A Br3E 108.02(17) . . ?
Br3A Ga3A Br3E 101.3(3) . . ?
Br3D Ga3A Br3E 13.39(11) . . ?
Br3F Ga3A Br3B 101.1(3) . . ?
Br3G Ga3A Br3B 112.68(19) . . ?
Br3C Ga3A Br3B 14.34(17) . . ?
Br3I Ga3A Br3B 110.3(2) . . ?
Br3H Ga3A Br3B 109.06(19) . . ?
Br3A Ga3A Br3B 9.7(2) . . ?
Br3D Ga3A Br3B 100.6(2) . . ?
Br3E Ga3A Br3B 110.9(2) . . ?
Br3F Ga3A Br3J 100.4(4) . . ?
Br3G Ga3A Br3J 110.9(3) . . ?
Br3C Ga3A Br3J 102.1(3) . . ?
Br3I Ga3A Br3J 11.5(2) . . ?
Br3H Ga3A Br3J 11.9(2) . . ?
Br3A Ga3A Br3J 104.5(3) . . ?
Br3D Ga3A Br3J 114.9(3) . . ?
Br3E Ga3A Br3J 119.2(3) . . ?
Br3B Ga3A Br3J 99.8(3) . . ?
Br3L Ga3B Br3K 110.3(4) . . ?
Br3L Ga3B Br3M 106.5(4) . . ?
Br3K Ga3B Br3M 108.1(4) . . ?
Br3L Ga3B Br3N 100.3(4) . . ?
Br3K Ga3B Br3N 102.8(4) . . ?
Br3M Ga3B Br3N 128.1(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C315 H315 Br2 0.95 2.98 3.441(9) 111.1 . yes
C321 H321 N10 0.95 2.46 3.357(13) 157.7 1_645 yes
C511 H511 Br1 0.95 2.81 3.311(10) 113.7 . yes
C512 H512 N10 0.95 2.46 3.369(14) 159.7 1_545 yes
C515 H515 Br2 0.95 2.96 3.428(9) 111.7 . yes
C711 H711 N6 0.95 2.49 3.386(13) 156.3 2_554 yes
C911 H911 Br3 0.95 2.87 3.373(10) 114.3 . yes
C911 H911 Br3 0.95 2.87 3.373(10) 114.3 . yes
C915 H915 Br4 0.95 2.85 3.349(9) 113.6 . yes

_refine_diff_density_max         1.707
_refine_diff_density_min         -2.253
_refine_diff_density_rms         0.148



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
