# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ayt58
_database_code_depnum_ccdc_archive 'CCDC 1984529'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 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 H10 Cl3 Ga N2'
_chemical_formula_sum            'C12 H10 Cl3 Ga N2'
_chemical_formula_weight         358.29

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   6.92433(19)
_cell_length_b                   7.46902(18)
_cell_length_c                   26.5125(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.785(2)
_cell_angle_gamma                90
_cell_volume                     1371.04(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3119
_cell_measurement_theta_min      6.1290
_cell_measurement_theta_max      73.8820

_exptl_crystal_description       'elongated prism'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    7.977
_shelx_estimated_absorpt_T_min   0.260
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_source                   ?
_diffrn_reflns_number            6120
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.334
_diffrn_reflns_theta_max         73.994
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2728
_reflns_number_gt                2268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT
_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] 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         2728
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_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
Ga1 Ga 0.28502(4) 0.77941(4) 0.12943(2) 0.01202(10) Uani 1 1 d . . . . .
Cl1 Cl -0.00948(8) 0.81912(8) 0.15726(2) 0.01681(13) Uani 1 1 d . . . . .
Cl2 Cl 0.46071(8) 1.00429(8) 0.10142(2) 0.01726(13) Uani 1 1 d . . . . .
Cl3 Cl 0.41413(8) 0.51016(8) 0.12861(2) 0.01649(13) Uani 1 1 d . . . . .
N1 N 0.3972(3) 0.8130(3) 0.20558(7) 0.0145(4) Uani 1 1 d . . . . .
N2 N 0.6755(3) 0.7593(3) 0.55301(7) 0.0146(4) Uani 1 1 d . . . . .
C1 C 0.5633(4) 0.8953(4) 0.21785(9) 0.0165(5) Uani 1 1 d . . . . .
H1 H 0.634428 0.951534 0.191888 0.020 Uiso 1 1 calc R U . . .
C2 C 0.6358(4) 0.9017(4) 0.26693(9) 0.0179(5) Uani 1 1 d . . . . .
H2 H 0.754592 0.960802 0.273968 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5335(4) 0.8209(3) 0.30597(9) 0.0158(5) Uani 1 1 d . . . . .
C4 C 0.3613(4) 0.7331(3) 0.29264(9) 0.0166(5) Uani 1 1 d . . . . .
H4 H 0.287169 0.674974 0.317677 0.020 Uiso 1 1 calc R U . . .
C5 C 0.3005(4) 0.7318(3) 0.24301(9) 0.0177(5) Uani 1 1 d . . . . .
H5 H 0.184226 0.670430 0.234669 0.021 Uiso 1 1 calc R U . . .
C6 C 0.6064(4) 0.8280(3) 0.35805(9) 0.0171(5) Uani 1 1 d . . . . .
H6 H 0.733053 0.872940 0.363955 0.021 Uiso 1 1 calc R U . . .
C7 C 0.5041(4) 0.7744(3) 0.39776(9) 0.0163(5) Uani 1 1 d . . . . .
H7 H 0.377503 0.730739 0.390955 0.020 Uiso 1 1 calc R U . . .
C8 C 0.5678(4) 0.7763(3) 0.45076(9) 0.0154(5) Uani 1 1 d . . . . .
C9 C 0.7574(4) 0.8135(3) 0.46656(9) 0.0165(5) Uani 1 1 d . . . . .
H9 H 0.852615 0.845796 0.442753 0.020 Uiso 1 1 calc R U . . .
C10 C 0.8041(4) 0.8026(3) 0.51748(9) 0.0165(5) Uani 1 1 d . . . . .
H10 H 0.933366 0.826806 0.527793 0.020 Uiso 1 1 calc R U . . .
C11 C 0.4928(4) 0.7266(4) 0.53823(10) 0.0183(5) Uani 1 1 d . . . . .
H11 H 0.400172 0.697017 0.562983 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4347(4) 0.7344(4) 0.48798(10) 0.0189(5) Uani 1 1 d . . . . .
H12 H 0.303926 0.711058 0.478893 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
Ga1 N1 2.168(2) . ?
Ga1 N2 2.173(2) 4_575 ?
Ga1 Cl1 2.1982(6) . ?
Ga1 Cl3 2.2010(6) . ?
Ga1 Cl2 2.2085(7) . ?
N1 C1 1.340(3) . ?
N1 C5 1.349(3) . ?
N2 C11 1.342(3) . ?
N2 C10 1.344(3) . ?
C1 C2 1.389(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(4) . ?
C3 C6 1.464(3) . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.339(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.467(3) . ?
C7 H7 0.9500 . ?
C8 C12 1.395(4) . ?
C8 C9 1.400(4) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
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
N1 Ga1 N2 178.88(8) . 4_575 ?
N1 Ga1 Cl1 89.65(6) . . ?
N2 Ga1 Cl1 91.00(6) 4_575 . ?
N1 Ga1 Cl3 88.55(6) . . ?
N2 Ga1 Cl3 90.33(6) 4_575 . ?
Cl1 Ga1 Cl3 120.36(3) . . ?
N1 Ga1 Cl2 91.90(6) . . ?
N2 Ga1 Cl2 88.54(6) 4_575 . ?
Cl1 Ga1 Cl2 121.87(3) . . ?
Cl3 Ga1 Cl2 117.77(3) . . ?
C1 N1 C5 117.4(2) . . ?
C1 N1 Ga1 125.06(17) . . ?
C5 N1 Ga1 117.26(16) . . ?
C11 N2 C10 118.0(2) . . ?
C11 N2 Ga1 124.31(17) . 4_676 ?
C10 N2 Ga1 117.33(16) . 4_676 ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 116.9(2) . . ?
C2 C3 C6 120.7(2) . . ?
C4 C3 C6 122.4(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 123.5(2) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C3 123.5(2) . . ?
C7 C6 H6 118.3 . . ?
C3 C6 H6 118.3 . . ?
C6 C7 C8 126.5(2) . . ?
C6 C7 H7 116.7 . . ?
C8 C7 H7 116.7 . . ?
C12 C8 C9 117.3(2) . . ?
C12 C8 C7 118.8(2) . . ?
C9 C8 C7 123.9(2) . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 123.3(2) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 C12 122.2(2) . . ?
N2 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C8 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C8 C12 H12 119.9 . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.086


_exptl_crystal_recrystallization_method Sublimation
_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_ayt68
_database_code_depnum_ccdc_archive 'CCDC 1984534'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Cl6 Ga2 N2'
_chemical_formula_sum            'C12 H10 Cl6 Ga2 N2'
_chemical_formula_weight         534.36

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   6.51299(12)
_cell_length_b                   11.7499(3)
_cell_length_c                   12.0716(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.8579(17)
_cell_angle_gamma                90
_cell_volume                     923.70(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2969
_cell_measurement_theta_min      5.2360
_cell_measurement_theta_max      73.8640

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    11.530
_shelx_estimated_absorpt_T_min   0.334
_shelx_estimated_absorpt_T_max   0.521
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            4197
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.253
_diffrn_reflns_theta_max         73.997
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1851
_reflns_number_gt                1641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0396P)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         1851
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_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
Ga1 Ga 0.22053(3) 0.15276(2) 0.59279(2) 0.01907(9) Uani 1 1 d . . . . .
Cl1 Cl 0.39141(7) 0.01606(4) 0.67029(4) 0.02630(12) Uani 1 1 d . . . . .
Cl2 Cl 0.11020(8) 0.12369(5) 0.42627(4) 0.02765(12) Uani 1 1 d . . . . .
Cl3 Cl -0.00819(7) 0.21989(4) 0.70225(4) 0.02580(12) Uani 1 1 d . . . . .
N1 N 0.4300(2) 0.27295(14) 0.57344(13) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.4591(3) 0.35928(17) 0.64560(15) 0.0220(4) Uani 1 1 d . . . . .
H1 H 0.3685 0.3670 0.7061 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6166(3) 0.43664(17) 0.63410(15) 0.0219(4) Uani 1 1 d . . . . .
H2 H 0.6337 0.4965 0.6863 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7512(3) 0.42673(16) 0.54545(15) 0.0195(4) Uani 1 1 d . . . . .
C4 C 0.7150(3) 0.33837(17) 0.46997(16) 0.0222(4) Uani 1 1 d . . . . .
H4 H 0.8003 0.3302 0.4073 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5574(3) 0.26372(18) 0.48619(16) 0.0231(4) Uani 1 1 d . . . . .
H5 H 0.5365 0.2035 0.4347 0.028 Uiso 1 1 calc R U . . .
C6 C 0.9226(3) 0.50581(17) 0.53593(16) 0.0213(4) Uani 1 1 d . . . . .
H6 H 0.9252 0.5700 0.5838 0.026 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 2.1593(5) . ?
Ga1 Cl2 2.1519(5) . ?
Ga1 Cl3 2.1556(5) . ?
Ga1 N1 1.9799(17) . ?
N1 C1 1.349(3) . ?
N1 C5 1.355(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(3) . ?
C3 C4 1.399(3) . ?
C3 C6 1.458(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(3) . ?
C5 H5 0.9500 . ?
C6 C6 1.347(4) 3_766 ?
C6 H6 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
Cl2 Ga1 Cl1 116.71(2) . . ?
Cl2 Ga1 Cl3 113.99(2) . . ?
Cl3 Ga1 Cl1 111.29(2) . . ?
N1 Ga1 Cl1 103.30(5) . . ?
N1 Ga1 Cl2 102.95(5) . . ?
N1 Ga1 Cl3 107.16(5) . . ?
C1 N1 Ga1 123.41(13) . . ?
C1 N1 C5 118.73(17) . . ?
C5 N1 Ga1 117.75(13) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.88(18) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.86(18) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.33(18) . . ?
C2 C3 C6 119.77(17) . . ?
C4 C3 C6 122.89(18) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.16(17) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 122.02(18) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C3 C6 H6 117.7 . . ?
C6 C6 C3 124.6(2) 3_766 . ?
C6 C6 H6 117.7 3_766 . ?

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.070


_exptl_crystal_recrystallization_method Sublimation
_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_ayt57
_database_code_depnum_ccdc_archive 'CCDC 1984530'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Al2 Cl6 N2'
_chemical_formula_sum            'C12 H10 Al2 Cl6 N2'
_chemical_formula_weight         448.88

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   6.5757(3)
_cell_length_b                   11.6146(4)
_cell_length_c                   12.0455(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.122(3)
_cell_angle_gamma                90
_cell_volume                     919.79(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3066
_cell_measurement_theta_min      5.2740
_cell_measurement_theta_max      73.7810

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    9.418
_shelx_estimated_absorpt_T_min   0.616
_shelx_estimated_absorpt_T_max   0.753

_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            6025
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         5.291
_diffrn_reflns_theta_max         73.934
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             1815
_reflns_number_gt                1464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0387P)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         1815
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_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 -0.27490(9) 0.34418(5) 0.59207(4) 0.01462(13) Uani 1 1 d . . . . .
Cl1 Cl -0.49638(7) 0.27733(4) 0.70001(3) 0.01915(11) Uani 1 1 d . . . . .
Cl2 Cl -0.11025(7) 0.48135(4) 0.66779(4) 0.01996(12) Uani 1 1 d . . . . .
Cl3 Cl -0.38683(7) 0.37346(4) 0.42868(3) 0.02096(12) Uani 1 1 d . . . . .
N1 N -0.0711(3) 0.22585(13) 0.57361(12) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.0555(3) 0.23555(17) 0.48613(15) 0.0177(4) Uani 1 1 d . . . . .
H1 H 0.0333 0.2961 0.4343 0.021 Uiso 1 1 calc R U . . .
C2 C 0.2135(3) 0.16135(17) 0.47008(15) 0.0169(4) Uani 1 1 d . . . . .
H2 H 0.2973 0.1703 0.4073 0.020 Uiso 1 1 calc R U . . .
C3 C 0.2523(3) 0.07246(16) 0.54554(14) 0.0144(3) Uani 1 1 d . . . . .
C4 C 0.1184(3) 0.06157(16) 0.63475(14) 0.0166(4) Uani 1 1 d . . . . .
H4 H 0.1366 0.0011 0.6871 0.020 Uiso 1 1 calc R U . . .
C5 C -0.0381(3) 0.13823(16) 0.64587(14) 0.0166(4) Uani 1 1 d . . . . .
H5 H -0.1269 0.1296 0.7066 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4236(3) -0.00618(16) 0.53630(15) 0.0165(4) Uani 1 1 d . . . . .
H6 H 0.4284 -0.0708 0.5847 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
Al1 Cl1 2.1187(7) . ?
Al1 Cl2 2.1222(7) . ?
Al1 Cl3 2.1151(7) . ?
Al1 N1 1.9356(17) . ?
N1 C1 1.360(2) . ?
N1 C5 1.354(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.367(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(3) . ?
C3 C4 1.408(2) . ?
C3 C6 1.456(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(3) . ?
C5 H5 0.9500 . ?
C6 C6 1.352(4) 3_656 ?
C6 H6 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Al1 Cl2 111.25(3) . . ?
Cl3 Al1 Cl1 113.52(3) . . ?
Cl3 Al1 Cl2 116.39(3) . . ?
N1 Al1 Cl1 107.23(5) . . ?
N1 Al1 Cl2 103.52(5) . . ?
N1 Al1 Cl3 103.68(5) . . ?
C1 N1 Al1 117.76(13) . . ?
C5 N1 Al1 124.22(12) . . ?
C5 N1 C1 117.88(17) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.40(17) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.28(16) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 117.02(18) . . ?
C2 C3 C6 123.10(16) . . ?
C4 C3 C6 119.88(17) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.91(17) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 122.48(17) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C3 C6 H6 117.7 . . ?
C6 C6 C3 124.6(2) 3_656 . ?
C6 C6 H6 117.7 3_656 . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method Sublimation
_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_ayt60
_database_code_depnum_ccdc_archive 'CCDC 1984532'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_ayt60               
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.1 Note  
RESPONSE: These values correspond to the "solvent" ligand molecule that has
some freedom in the crystaline space.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C30 H25 Cl2 Ga N5, C36 H30 Cl2 Ga N6, 1.5(C12 H10 N2), 2(Cl4 Ga)'
_chemical_formula_sum            'C84 H70 Cl12 Ga4 N14'
_chemical_formula_weight         1979.82

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.9814(4)
_cell_length_b                   28.3968(8)
_cell_length_c                   26.3183(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.160(3)
_cell_angle_gamma                90
_cell_volume                     8814.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    13428
_cell_measurement_theta_min      3.7510
_cell_measurement_theta_max      74.3020

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             4000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    5.158
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            42771
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.412
_diffrn_reflns_theta_max         73.839
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             17371
_reflns_number_gt                11416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0246P)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         17371
_refine_ls_number_parameters     1027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0609
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_restrained_S_all      0.849
_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
Ga1 Ga 0.43352(3) 0.22914(2) 0.56019(2) 0.01102(7) Uani 1 1 d . . . . .
Cl1 Cl 0.60348(5) 0.23955(2) 0.53260(2) 0.01543(12) Uani 1 1 d . . . . .
Cl2 Cl 0.26502(5) 0.21383(2) 0.58950(2) 0.01484(12) Uani 1 1 d . . . . .
N11 N 0.41441(17) 0.30204(7) 0.57004(7) 0.0139(5) Uani 1 1 d . . . . .
C111 C 0.5052(2) 0.32980(9) 0.58605(9) 0.0181(6) Uani 1 1 d . . . . .
H111 H 0.5769 0.3153 0.5969 0.022 Uiso 1 1 calc R U . . .
C112 C 0.4986(2) 0.37816(9) 0.58735(10) 0.0218(6) Uani 1 1 d . . . . .
H112 H 0.5644 0.3964 0.5994 0.026 Uiso 1 1 calc R U . . .
C113 C 0.3947(2) 0.40005(9) 0.57093(10) 0.0206(6) Uani 1 1 d . . . . .
C114 C 0.3004(2) 0.37133(9) 0.55666(10) 0.0242(7) Uani 1 1 d . . . . .
H114 H 0.2272 0.3850 0.5474 0.029 Uiso 1 1 calc R U . . .
C115 C 0.3128(2) 0.32318(9) 0.55600(10) 0.0183(6) Uani 1 1 d . . . . .
H115 H 0.2477 0.3042 0.5453 0.022 Uiso 1 1 calc R U . . .
C116 C 0.3830(3) 0.45159(9) 0.56699(10) 0.0252(7) Uani 1 1 d . . . . .
H116 H 0.3087 0.4644 0.5625 0.030 Uiso 1 1 calc R U . . .
C117 C 0.4688(3) 0.48120(9) 0.56934(10) 0.0261(7) Uani 1 1 d . . . . .
H117 H 0.5428 0.4680 0.5762 0.031 Uiso 1 1 calc R U . . .
C118 C 0.4614(3) 0.53230(9) 0.56242(10) 0.0273(7) Uani 1 1 d . . . . .
C119 C 0.5588(3) 0.55918(11) 0.56830(12) 0.0371(8) Uani 1 1 d . . . . .
H119 H 0.6309 0.5446 0.5777 0.045 Uiso 1 1 calc R U . . .
C120 C 0.5513(4) 0.60764(11) 0.56047(13) 0.0432(10) Uani 1 1 d . . . . .
H120 H 0.6197 0.6253 0.5645 0.052 Uiso 1 1 calc R U . . .
C121 C 0.3596(4) 0.60451(10) 0.54192(12) 0.0448(10) Uani 1 1 d . . . . .
H121 H 0.2887 0.6200 0.5328 0.054 Uiso 1 1 calc R U . . .
C122 C 0.3591(3) 0.55614(10) 0.54853(12) 0.0372(9) Uani 1 1 d . . . . .
H122 H 0.2894 0.5394 0.5436 0.045 Uiso 1 1 calc R U . . .
N12 N 0.4534(3) 0.63066(9) 0.54759(10) 0.0457(9) Uani 1 1 d . . . . .
N21 N 0.52139(18) 0.22503(7) 0.63624(7) 0.0133(4) Uani 1 1 d . . . . .
C211 C 0.4844(2) 0.25038(8) 0.67298(9) 0.0153(5) Uani 1 1 d . . . . .
H211 H 0.4147 0.2669 0.6643 0.018 Uiso 1 1 calc R U . . .
C212 C 0.5433(2) 0.25351(8) 0.72281(9) 0.0150(5) Uani 1 1 d . . . . .
H212 H 0.5149 0.2723 0.7476 0.018 Uiso 1 1 calc R U . . .
C213 C 0.6449(2) 0.22886(9) 0.73661(9) 0.0160(6) Uani 1 1 d . . . . .
C214 C 0.6820(2) 0.20245(9) 0.69818(9) 0.0181(6) Uani 1 1 d . . . . .
H214 H 0.7505 0.1850 0.7060 0.022 Uiso 1 1 calc R U . . .
C215 C 0.6196(2) 0.20159(9) 0.64869(9) 0.0163(6) Uani 1 1 d . . . . .
H215 H 0.6470 0.1839 0.6228 0.020 Uiso 1 1 calc R U . . .
C216 C 0.7079(2) 0.22804(9) 0.78996(9) 0.0174(6) Uani 1 1 d . . . . .
H216 H 0.7673 0.2057 0.7986 0.021 Uiso 1 1 calc R U . . .
C217 C 0.6859(2) 0.25687(9) 0.82648(9) 0.0153(5) Uani 1 1 d . . . . .
H217 H 0.6297 0.2802 0.8162 0.018 Uiso 1 1 calc R U . . .
C218 C 0.7393(2) 0.25661(8) 0.88126(9) 0.0137(5) Uani 1 1 d . . . . .
C219 C 0.7056(2) 0.29002(9) 0.91449(9) 0.0155(5) Uani 1 1 d . . . . .
H219 H 0.6460 0.3114 0.9020 0.019 Uiso 1 1 calc R U . . .
C220 C 0.7588(2) 0.29202(8) 0.96531(9) 0.0149(5) Uani 1 1 d . . . . .
H220 H 0.7349 0.3149 0.9875 0.018 Uiso 1 1 calc R U . . .
C221 C 0.8748(2) 0.22935(8) 0.95361(9) 0.0138(5) Uani 1 1 d . . . . .
H221 H 0.9341 0.2083 0.9673 0.017 Uiso 1 1 calc R U . . .
C222 C 0.8234(2) 0.22468(9) 0.90224(9) 0.0155(5) Uani 1 1 d . . . . .
H222 H 0.8452 0.2000 0.8816 0.019 Uiso 1 1 calc R U . . .
N22 N 0.84405(17) 0.26243(7) 0.98453(7) 0.0124(4) Uani 1 1 d . . . . .
N31 N 0.44668(17) 0.15629(7) 0.54684(7) 0.0132(4) Uani 1 1 d . . . . .
C311 C 0.4240(2) 0.12394(8) 0.58117(9) 0.0164(6) Uani 1 1 d . . . . .
H311 H 0.4006 0.1342 0.6120 0.020 Uiso 1 1 calc R U . . .
C312 C 0.4340(2) 0.07625(8) 0.57256(9) 0.0170(6) Uani 1 1 d . . . . .
H312 H 0.4187 0.0543 0.5976 0.020 Uiso 1 1 calc R U . . .
C313 C 0.4663(2) 0.06027(8) 0.52731(9) 0.0160(6) Uani 1 1 d . . . . .
C314 C 0.4857(2) 0.09411(8) 0.49142(9) 0.0172(6) Uani 1 1 d . . . . .
H314 H 0.5052 0.0848 0.4594 0.021 Uiso 1 1 calc R U . . .
C315 C 0.4764(2) 0.14119(8) 0.50275(9) 0.0155(5) Uani 1 1 d . . . . .
H315 H 0.4917 0.1639 0.4784 0.019 Uiso 1 1 calc R U . . .
C316 C 0.4808(2) 0.00971(9) 0.51977(9) 0.0190(6) Uani 1 1 d . . . . .
H316 H 0.4612 -0.0109 0.5452 0.023 Uiso 1 1 calc R U . . .
Ga2 Ga 0.73994(3) 0.24511(2) 0.36129(2) 0.01157(7) Uani 1 1 d . . . . .
Cl3 Cl 0.56900(5) 0.24356(2) 0.38874(2) 0.01572(12) Uani 1 1 d . . . . .
Cl4 Cl 0.91186(5) 0.24428(2) 0.33326(2) 0.01585(13) Uani 1 1 d . . . . .
N41 N 0.72449(17) 0.31868(7) 0.34785(7) 0.0149(5) Uani 1 1 d . . . . .
C411 C 0.8166(2) 0.34650(9) 0.35927(9) 0.0174(6) Uani 1 1 d . . . . .
H411 H 0.8874 0.3325 0.3732 0.021 Uiso 1 1 calc R U . . .
C412 C 0.8118(2) 0.39467(9) 0.35140(10) 0.0212(6) Uani 1 1 d . . . . .
H412 H 0.8785 0.4131 0.3603 0.025 Uiso 1 1 calc R U . . .
C413 C 0.7092(2) 0.41629(9) 0.33032(10) 0.0199(6) Uani 1 1 d . . . . .
C414 C 0.6144(2) 0.38690(9) 0.31817(10) 0.0204(6) Uani 1 1 d . . . . .
H414 H 0.5428 0.3998 0.3034 0.024 Uiso 1 1 calc R U . . .
C415 C 0.6254(2) 0.33925(9) 0.32768(9) 0.0187(6) Uani 1 1 d . . . . .
H415 H 0.5598 0.3200 0.3196 0.022 Uiso 1 1 calc R U . . .
C416 C 0.7079(2) 0.46749(9) 0.32165(10) 0.0227(6) Uani 1 1 d . . . . .
H416 H 0.7790 0.4832 0.3278 0.027 Uiso 1 1 calc R U . . .
C417 C 0.6164(2) 0.49381(9) 0.30605(10) 0.0222(6) Uani 1 1 d . . . . .
H417 H 0.5449 0.4784 0.2995 0.027 Uiso 1 1 calc R U . . .
C418 C 0.6183(2) 0.54533(9) 0.29813(10) 0.0216(6) Uani 1 1 d . . . . .
C419 C 0.7158(3) 0.57242(10) 0.31002(13) 0.0337(8) Uani 1 1 d . . . . .
H419 H 0.7857 0.5582 0.3248 0.040 Uiso 1 1 calc R U . . .
C420 C 0.7104(3) 0.62051(10) 0.30011(13) 0.0341(8) Uani 1 1 d . . . . .
H420 H 0.7785 0.6382 0.3084 0.041 Uiso 1 1 calc R U . . .
C421 C 0.5230(3) 0.61705(10) 0.26882(12) 0.0315(7) Uani 1 1 d . . . . .
H421 H 0.4542 0.6322 0.2541 0.038 Uiso 1 1 calc R U . . .
C422 C 0.5196(3) 0.56895(10) 0.27746(11) 0.0273(7) Uani 1 1 d . . . . .
H422 H 0.4500 0.5523 0.2693 0.033 Uiso 1 1 calc R U . . .
N42 N 0.6160(2) 0.64344(8) 0.27966(10) 0.0297(6) Uani 1 1 d . . . . .
N51 N 0.75766(18) 0.17164(7) 0.37910(7) 0.0154(5) Uani 1 1 d . . . . .
C511 C 0.7359(2) 0.15584(8) 0.42458(9) 0.0156(5) Uani 1 1 d . . . . .
H511 H 0.7047 0.1771 0.4462 0.019 Uiso 1 1 calc R U . . .
C512 C 0.7570(2) 0.11000(9) 0.44116(10) 0.0182(6) Uani 1 1 d . . . . .
H512 H 0.7409 0.1003 0.4736 0.022 Uiso 1 1 calc R U . . .
C513 C 0.8023(2) 0.07799(9) 0.40979(10) 0.0187(6) Uani 1 1 d . . . . .
C514 C 0.8202(2) 0.09426(9) 0.36205(10) 0.0200(6) Uani 1 1 d . . . . .
H514 H 0.8467 0.0732 0.3387 0.024 Uiso 1 1 calc R U . . .
C515 C 0.7997(2) 0.14093(9) 0.34836(9) 0.0172(6) Uani 1 1 d . . . . .
H515 H 0.8158 0.1516 0.3162 0.021 Uiso 1 1 calc R U . . .
C516 C 0.8323(2) 0.02950(9) 0.42580(10) 0.0198(6) Uani 1 1 d . . . . .
H516 H 0.8569 0.0094 0.4011 0.024 Uiso 1 1 calc R U . . .
C517 C 0.8281(2) 0.01136(9) 0.47211(10) 0.0206(6) Uani 1 1 d . . . . .
H517 H 0.7980 0.0309 0.4958 0.025 Uiso 1 1 calc R U . . .
C518 C 0.8656(2) -0.03609(9) 0.48995(10) 0.0190(6) Uani 1 1 d . . . . .
C519 C 0.8570(2) -0.05002(9) 0.53977(11) 0.0231(6) Uani 1 1 d . . . . .
H519 H 0.8256 -0.0293 0.5618 0.028 Uiso 1 1 calc R U . . .
C520 C 0.8945(2) -0.09443(9) 0.55703(11) 0.0251(7) Uani 1 1 d . . . . .
H520 H 0.8882 -0.1031 0.5913 0.030 Uiso 1 1 calc R U . . .
C521 C 0.9469(3) -0.11194(10) 0.48060(11) 0.0269(7) Uani 1 1 d . . . . .
H521 H 0.9786 -0.1334 0.4594 0.032 Uiso 1 1 calc R U . . .
C522 C 0.9118(3) -0.06840(9) 0.45996(11) 0.0252(6) Uani 1 1 d . . . . .
H522 H 0.9193 -0.0607 0.4256 0.030 Uiso 1 1 calc R U . . .
N52 N 0.9390(2) -0.12570(8) 0.52842(9) 0.0245(5) Uani 1 1 d . . . . .
N61 N 0.82658(17) 0.25799(7) 0.43726(7) 0.0130(4) Uani 1 1 d . . . . .
C611 C 0.7853(2) 0.28636(8) 0.46978(9) 0.0148(5) Uani 1 1 d . . . . .
H611 H 0.7164 0.3027 0.4578 0.018 Uiso 1 1 calc R U . . .
C612 C 0.8391(2) 0.29302(9) 0.52062(9) 0.0162(5) Uani 1 1 d . . . . .
H612 H 0.8085 0.3142 0.5425 0.019 Uiso 1 1 calc R U . . .
C613 C 0.9381(2) 0.26841(9) 0.53902(9) 0.0176(6) Uani 1 1 d . . . . .
C614 C 0.9806(2) 0.23924(9) 0.50447(9) 0.0190(6) Uani 1 1 d . . . . .
H614 H 1.0488 0.2223 0.5156 0.023 Uiso 1 1 calc R U . . .
C615 C 0.9247(2) 0.23478(9) 0.45451(9) 0.0158(5) Uani 1 1 d . . . . .
H615 H 0.9556 0.2149 0.4315 0.019 Uiso 1 1 calc R U . . .
C616 C 0.9990(2) 0.26853(10) 0.59281(9) 0.0209(6) Uani 1 1 d . . . . .
H616 H 1.0691 0.2520 0.5987 0.025 Uiso 1 1 calc R U . . .
C617 C 0.9700(2) 0.28833(9) 0.63379(9) 0.0207(6) Uani 1 1 d . . . . .
H617 H 0.9040 0.3075 0.6296 0.025 Uiso 1 1 calc R U . . .
C618 C 1.0368(2) 0.28172(9) 0.68621(9) 0.0184(6) Uani 1 1 d . . . . .
C619 C 1.0101(2) 0.30682(10) 0.72760(10) 0.0223(6) Uani 1 1 d . . . . .
H619 H 0.9498 0.3290 0.7223 0.027 Uiso 1 1 calc R U . . .
C620 C 1.0710(2) 0.29957(9) 0.77664(9) 0.0172(6) Uani 1 1 d . . . . .
H620 H 1.0509 0.3168 0.8046 0.021 Uiso 1 1 calc R U . . .
C621 C 1.1853(2) 0.24481(9) 0.74658(9) 0.0166(5) Uani 1 1 d . . . . .
H621 H 1.2469 0.2233 0.7529 0.020 Uiso 1 1 calc R U . . .
C622 C 1.1267(2) 0.25019(9) 0.69641(9) 0.0200(6) Uani 1 1 d . . . . .
H622 H 1.1481 0.2324 0.6691 0.024 Uiso 1 1 calc R U . . .
N62 N 1.15799(17) 0.26887(7) 0.78610(7) 0.0138(5) Uani 1 1 d . . . . .
N71 N 0.3118(2) 0.14315(9) 0.72918(10) 0.0306(6) Uani 1 1 d . . . . .
C711 C 0.4234(3) 0.14282(10) 0.74575(12) 0.0316(7) Uani 1 1 d . . . . .
H711 H 0.4569 0.1697 0.7638 0.038 Uiso 1 1 calc R U . . .
C712 C 0.4935(3) 0.10574(10) 0.73828(12) 0.0293(7) Uani 1 1 d . . . . .
H712 H 0.5729 0.1078 0.7503 0.035 Uiso 1 1 calc R U . . .
C713 C 0.4468(2) 0.06528(9) 0.71300(10) 0.0233(6) Uani 1 1 d . . . . .
C714 C 0.3300(3) 0.06500(10) 0.69639(11) 0.0270(7) Uani 1 1 d . . . . .
H714 H 0.2937 0.0381 0.6795 0.032 Uiso 1 1 calc R U . . .
C715 C 0.2667(3) 0.10441(11) 0.70474(11) 0.0310(7) Uani 1 1 d . . . . .
H715 H 0.1873 0.1038 0.6924 0.037 Uiso 1 1 calc R U . . .
C716 C 0.5249(3) 0.02722(10) 0.70421(10) 0.0257(7) Uani 1 1 d . . . . .
H716 H 0.6036 0.0332 0.7147 0.031 Uiso 1 1 calc R U . . .
C717 C 0.4970(3) -0.01441(10) 0.68323(10) 0.0249(6) Uani 1 1 d . . . . .
H717 H 0.4187 -0.0214 0.6732 0.030 Uiso 1 1 calc R U . . .
C718 C 0.5798(2) -0.05058(9) 0.67446(10) 0.0225(6) Uani 1 1 d . . . . .
C719 C 0.6968(3) -0.04268(10) 0.68147(11) 0.0270(7) Uani 1 1 d . . . . .
H719 H 0.7271 -0.0128 0.6927 0.032 Uiso 1 1 calc R U . . .
C720 C 0.7676(3) -0.07842(10) 0.67198(11) 0.0279(7) Uani 1 1 d . . . . .
H720 H 0.8466 -0.0720 0.6770 0.033 Uiso 1 1 calc R U . . .
C721 C 0.6216(3) -0.12900(10) 0.64939(10) 0.0244(6) Uani 1 1 d . . . . .
H721 H 0.5938 -0.1592 0.6380 0.029 Uiso 1 1 calc R U . . .
C722 C 0.5435(3) -0.09532(10) 0.65792(11) 0.0248(6) Uani 1 1 d . . . . .
H722 H 0.4650 -0.1028 0.6524 0.030 Uiso 1 1 calc R U . . .
N72 N 0.7332(2) -0.12190(8) 0.65606(9) 0.0262(5) Uani 1 1 d . . . . .
N81 N 0.1137(3) 0.36894(12) 0.41039(17) 0.0685(13) Uani 1 1 d . . . . .
C811 C 0.0590(4) 0.36121(17) 0.45042(19) 0.0695(17) Uani 1 1 d . . . . .
H811 H 0.0462 0.3294 0.4589 0.083 Uiso 1 1 calc R U . . .
C812 C 0.0208(4) 0.39516(16) 0.47953(18) 0.0637(15) Uani 1 1 d . . . . .
H812 H -0.0174 0.3869 0.5070 0.076 Uiso 1 1 calc R U . . .
C813 C 0.0386(3) 0.44191(15) 0.46857(19) 0.0601(13) Uani 1 1 d . . . . .
C814 C 0.0942(4) 0.45091(15) 0.4262(2) 0.0654(14) Uani 1 1 d . . . . .
H814 H 0.1071 0.4824 0.4165 0.078 Uiso 1 1 calc R U . . .
C815 C 0.1285(4) 0.41457(17) 0.4001(2) 0.0705(15) Uani 1 1 d . . . . .
H815 H 0.1662 0.4217 0.3721 0.085 Uiso 1 1 calc R U . . .
C816 C -0.0044(4) 0.47726(16) 0.5023(2) 0.0733(16) Uani 1 1 d . . . . .
H816 H -0.0409 0.4658 0.5291 0.088 Uiso 1 1 calc R U . . .
Ga3 Ga 0.81803(3) 0.42767(2) 0.66174(2) 0.02702(9) Uani 1 1 d . . . . .
Cl5 Cl 0.99745(7) 0.43220(3) 0.69217(4) 0.0492(2) Uani 1 1 d . . . . .
Cl6 Cl 0.79506(8) 0.41735(3) 0.57818(3) 0.0420(2) Uani 1 1 d . . . . .
Cl7 Cl 0.73289(7) 0.49215(3) 0.67692(3) 0.03792(19) Uani 1 1 d . . . . .
Cl8 Cl 0.74213(6) 0.36730(3) 0.69322(3) 0.03176(17) Uani 1 1 d . . . . .
Ga4 Ga 0.88005(3) 0.08274(2) 0.66236(2) 0.02133(8) Uani 1 1 d . . . . .
Cl9 Cl 0.99671(6) 0.02313(2) 0.66730(3) 0.02972(16) Uani 1 1 d . . . . .
Cl10 Cl 0.96338(7) 0.14784(3) 0.64825(3) 0.03656(18) Uani 1 1 d . . . . .
Cl11 Cl 0.82199(6) 0.08716(2) 0.73633(3) 0.02676(15) Uani 1 1 d . . . . .
Cl12 Cl 0.73717(6) 0.07044(3) 0.60021(3) 0.0395(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.2985(7) . ?
Ga1 Cl2 2.3259(7) . ?
Ga1 N11 2.104(2) . ?
Ga1 N21 2.0941(17) . ?
Ga1 N22 2.1021(17) 4_565 ?
Ga1 N31 2.109(2) . ?
N11 C111 1.349(3) . ?
N11 C115 1.349(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.376(4) . ?
C112 H112 0.9500 . ?
C112 C113 1.390(4) . ?
C113 C114 1.390(4) . ?
C113 C116 1.472(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.376(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C116 C117 1.321(4) . ?
C117 H117 0.9500 . ?
C117 C118 1.463(4) . ?
C118 C119 1.380(5) . ?
C118 C122 1.392(5) . ?
C119 H119 0.9500 . ?
C119 C120 1.392(4) . ?
C120 H120 0.9500 . ?
C120 N12 1.334(5) . ?
C121 H121 0.9500 . ?
C121 C122 1.385(4) . ?
C121 N12 1.332(5) . ?
C122 H122 0.9500 . ?
N21 C211 1.342(3) . ?
N21 C215 1.341(3) . ?
C211 H211 0.9500 . ?
C211 C212 1.378(3) . ?
C212 H212 0.9500 . ?
C212 C213 1.396(4) . ?
C213 C214 1.394(4) . ?
C213 C216 1.472(3) . ?
C214 H214 0.9500 . ?
C214 C215 1.383(3) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C216 C217 1.324(4) . ?
C217 H217 0.9500 . ?
C217 C218 1.470(3) . ?
C218 C219 1.397(4) . ?
C218 C222 1.395(3) . ?
C219 H219 0.9500 . ?
C219 C220 1.378(3) . ?
C220 H220 0.9500 . ?
C220 N22 1.350(3) . ?
C221 H221 0.9500 . ?
C221 C222 1.390(3) . ?
C221 N22 1.337(3) . ?
C222 H222 0.9500 . ?
N22 Ga1 2.1021(17) 4_666 ?
N31 C311 1.349(3) . ?
N31 C315 1.343(3) . ?
C311 H311 0.9500 . ?
C311 C312 1.382(3) . ?
C312 H312 0.9500 . ?
C312 C313 1.392(4) . ?
C313 C314 1.395(4) . ?
C313 C316 1.464(3) . ?
C314 H314 0.9500 . ?
C314 C315 1.379(3) . ?
C315 H315 0.9500 . ?
C316 C316 1.329(5) 3_656 ?
C316 H316 0.9500 . ?
Ga2 Cl3 2.2893(8) . ?
Ga2 Cl4 2.3073(8) . ?
Ga2 N41 2.122(2) . ?
Ga2 N51 2.141(2) . ?
Ga2 N61 2.1159(17) . ?
Ga2 N62 2.0863(18) 4_565 ?
N41 C411 1.347(3) . ?
N41 C415 1.346(3) . ?
C411 H411 0.9500 . ?
C411 C412 1.383(4) . ?
C412 H412 0.9500 . ?
C412 C413 1.398(4) . ?
C413 C414 1.401(4) . ?
C413 C416 1.472(4) . ?
C414 H414 0.9500 . ?
C414 C415 1.378(4) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C416 C417 1.331(4) . ?
C417 H417 0.9500 . ?
C417 C418 1.478(4) . ?
C418 C419 1.388(4) . ?
C418 C422 1.385(4) . ?
C419 H419 0.9500 . ?
C419 C420 1.390(4) . ?
C420 H420 0.9500 . ?
C420 N42 1.334(4) . ?
C421 H421 0.9500 . ?
C421 C422 1.386(4) . ?
C421 N42 1.331(4) . ?
C422 H422 0.9500 . ?
N51 C511 1.346(3) . ?
N51 C515 1.346(3) . ?
C511 H511 0.9500 . ?
C511 C512 1.382(3) . ?
C512 H512 0.9500 . ?
C512 C513 1.400(4) . ?
C513 C514 1.391(4) . ?
C513 C516 1.466(3) . ?
C514 H514 0.9500 . ?
C514 C515 1.384(4) . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
C516 C517 1.333(4) . ?
C517 H517 0.9500 . ?
C517 C518 1.471(3) . ?
C518 C519 1.391(4) . ?
C518 C522 1.388(4) . ?
C519 H519 0.9500 . ?
C519 C520 1.388(4) . ?
C520 H520 0.9500 . ?
C520 N52 1.334(4) . ?
C521 H521 0.9500 . ?
C521 C522 1.386(4) . ?
C521 N52 1.337(4) . ?
C522 H522 0.9500 . ?
N61 C611 1.333(3) . ?
N61 C615 1.355(3) . ?
C611 H611 0.9500 . ?
C611 C612 1.392(3) . ?
C612 H612 0.9500 . ?
C612 C613 1.387(4) . ?
C613 C614 1.392(4) . ?
C613 C616 1.474(3) . ?
C614 H614 0.9500 . ?
C614 C615 1.372(3) . ?
C615 H615 0.9500 . ?
C616 H616 0.9500 . ?
C616 C617 1.317(4) . ?
C617 H617 0.9500 . ?
C617 C618 1.480(3) . ?
C618 C619 1.386(4) . ?
C618 C622 1.390(4) . ?
C619 H619 0.9500 . ?
C619 C620 1.381(3) . ?
C620 H620 0.9500 . ?
C620 N62 1.348(3) . ?
C621 H621 0.9500 . ?
C621 C622 1.390(3) . ?
C621 N62 1.333(3) . ?
C622 H622 0.9500 . ?
N62 Ga2 2.0863(17) 4_666 ?
N71 C711 1.332(4) . ?
N71 C715 1.339(4) . ?
C711 H711 0.9500 . ?
C711 C712 1.382(4) . ?
C712 H712 0.9500 . ?
C712 C713 1.394(4) . ?
C713 C714 1.391(4) . ?
C713 C716 1.474(4) . ?
C714 H714 0.9500 . ?
C714 C715 1.390(4) . ?
C715 H715 0.9500 . ?
C716 H716 0.9500 . ?
C716 C717 1.323(4) . ?
C717 H717 0.9500 . ?
C717 C718 1.475(4) . ?
C718 C719 1.399(4) . ?
C718 C722 1.388(4) . ?
C719 H719 0.9500 . ?
C719 C720 1.373(4) . ?
C720 H720 0.9500 . ?
C720 N72 1.345(4) . ?
C721 H721 0.9500 . ?
C721 C722 1.384(4) . ?
C721 N72 1.334(4) . ?
C722 H722 0.9500 . ?
N81 C811 1.353(6) . ?
N81 C815 1.342(6) . ?
C811 H811 0.9500 . ?
C811 C812 1.360(7) . ?
C812 H812 0.9500 . ?
C812 C813 1.383(6) . ?
C813 C814 1.419(7) . ?
C813 C816 1.491(7) . ?
C814 H814 0.9500 . ?
C814 C815 1.345(7) . ?
C815 H815 0.9500 . ?
C816 C816 1.303(9) 3_566 ?
C816 H816 0.9500 . ?
Ga3 Cl5 2.1614(8) . ?
Ga3 Cl6 2.1874(8) . ?
Ga3 Cl7 2.1672(8) . ?
Ga3 Cl8 2.1719(9) . ?
Ga4 Cl9 2.1844(7) . ?
Ga4 Cl10 2.1641(8) . ?
Ga4 Cl11 2.1833(8) . ?
Ga4 Cl12 2.1771(7) . ?

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 176.44(2) . . ?
N11 Ga1 Cl1 91.96(6) . . ?
N11 Ga1 Cl2 91.34(6) . . ?
N11 Ga1 N31 177.12(7) . . ?
N21 Ga1 Cl1 89.15(6) . . ?
N21 Ga1 Cl2 89.54(7) . . ?
N21 Ga1 N11 89.10(7) . . ?
N21 Ga1 N22 176.59(8) . 4_565 ?
N21 Ga1 N31 93.72(7) . . ?
N22 Ga1 Cl1 91.05(6) 4_565 . ?
N22 Ga1 Cl2 90.46(6) 4_565 . ?
N22 Ga1 N11 87.49(7) 4_565 . ?
N22 Ga1 N31 89.69(7) 4_565 . ?
N31 Ga1 Cl1 88.69(6) . . ?
N31 Ga1 Cl2 88.09(6) . . ?
C111 N11 Ga1 120.93(17) . . ?
C115 N11 Ga1 121.10(16) . . ?
C115 N11 C111 117.7(2) . . ?
N11 C111 H111 118.5 . . ?
N11 C111 C112 122.9(2) . . ?
C112 C111 H111 118.5 . . ?
C111 C112 H112 120.3 . . ?
C111 C112 C113 119.4(2) . . ?
C113 C112 H112 120.3 . . ?
C112 C113 C116 122.3(2) . . ?
C114 C113 C112 117.5(2) . . ?
C114 C113 C116 120.1(2) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 C113 120.1(2) . . ?
C115 C114 H114 119.9 . . ?
N11 C115 C114 122.2(2) . . ?
N11 C115 H115 118.9 . . ?
C114 C115 H115 118.9 . . ?
C113 C116 H116 117.8 . . ?
C117 C116 C113 124.5(3) . . ?
C117 C116 H116 117.8 . . ?
C116 C117 H117 116.7 . . ?
C116 C117 C118 126.6(3) . . ?
C118 C117 H117 116.7 . . ?
C119 C118 C117 120.2(3) . . ?
C119 C118 C122 116.7(3) . . ?
C122 C118 C117 123.1(3) . . ?
C118 C119 H119 120.0 . . ?
C118 C119 C120 119.9(3) . . ?
C120 C119 H119 120.0 . . ?
C119 C120 H120 118.2 . . ?
N12 C120 C119 123.6(4) . . ?
N12 C120 H120 118.2 . . ?
C122 C121 H121 117.9 . . ?
N12 C121 H121 117.9 . . ?
N12 C121 C122 124.1(4) . . ?
C118 C122 H122 120.3 . . ?
C121 C122 C118 119.5(3) . . ?
C121 C122 H122 120.3 . . ?
C121 N12 C120 116.2(3) . . ?
C211 N21 Ga1 118.99(15) . . ?
C215 N21 Ga1 122.18(17) . . ?
C215 N21 C211 118.51(19) . . ?
N21 C211 H211 118.6 . . ?
N21 C211 C212 122.8(2) . . ?
C212 C211 H211 118.6 . . ?
C211 C212 H212 120.3 . . ?
C211 C212 C213 119.5(2) . . ?
C213 C212 H212 120.3 . . ?
C212 C213 C216 122.2(2) . . ?
C214 C213 C212 117.2(2) . . ?
C214 C213 C216 120.5(2) . . ?
C213 C214 H214 119.9 . . ?
C215 C214 C213 120.3(2) . . ?
C215 C214 H214 119.9 . . ?
N21 C215 C214 121.8(2) . . ?
N21 C215 H215 119.1 . . ?
C214 C215 H215 119.1 . . ?
C213 C216 H216 118.4 . . ?
C217 C216 C213 123.3(2) . . ?
C217 C216 H216 118.4 . . ?
C216 C217 H217 116.5 . . ?
C216 C217 C218 127.0(2) . . ?
C218 C217 H217 116.5 . . ?
C219 C218 C217 119.1(2) . . ?
C222 C218 C217 123.4(2) . . ?
C222 C218 C219 117.5(2) . . ?
C218 C219 H219 120.0 . . ?
C220 C219 C218 120.0(2) . . ?
C220 C219 H219 120.0 . . ?
C219 C220 H220 119.1 . . ?
N22 C220 C219 121.9(2) . . ?
N22 C220 H220 119.1 . . ?
C222 C221 H221 118.8 . . ?
N22 C221 H221 118.8 . . ?
N22 C221 C222 122.4(2) . . ?
C218 C222 H222 120.4 . . ?
C221 C222 C218 119.2(2) . . ?
C221 C222 H222 120.4 . . ?
C220 N22 Ga1 120.64(16) . 4_666 ?
C221 N22 Ga1 120.49(14) . 4_666 ?
C221 N22 C220 118.76(19) . . ?
C311 N31 Ga1 121.76(17) . . ?
C315 N31 Ga1 119.75(16) . . ?
C315 N31 C311 118.5(2) . . ?
N31 C311 H311 119.2 . . ?
N31 C311 C312 121.6(2) . . ?
C312 C311 H311 119.2 . . ?
C311 C312 H312 119.8 . . ?
C311 C312 C313 120.3(2) . . ?
C313 C312 H312 119.8 . . ?
C312 C313 C314 117.4(2) . . ?
C312 C313 C316 119.6(2) . . ?
C314 C313 C316 123.1(2) . . ?
C313 C314 H314 120.3 . . ?
C315 C314 C313 119.4(2) . . ?
C315 C314 H314 120.3 . . ?
N31 C315 C314 122.7(2) . . ?
N31 C315 H315 118.6 . . ?
C314 C315 H315 118.6 . . ?
C313 C316 H316 117.3 . . ?
C316 C316 C313 125.4(3) 3_656 . ?
C316 C316 H316 117.3 3_656 . ?
Cl3 Ga2 Cl4 178.29(3) . . ?
N41 Ga2 Cl3 90.85(7) . . ?
N41 Ga2 Cl4 90.77(6) . . ?
N41 Ga2 N51 176.99(7) . . ?
N51 Ga2 Cl3 88.39(7) . . ?
N51 Ga2 Cl4 90.02(7) . . ?
N61 Ga2 Cl3 91.27(6) . . ?
N61 Ga2 Cl4 89.25(6) . . ?
N61 Ga2 N41 90.07(7) . . ?
N61 Ga2 N51 87.04(7) . . ?
N62 Ga2 Cl3 89.90(6) 4_565 . ?
N62 Ga2 Cl4 89.55(6) 4_565 . ?
N62 Ga2 N41 90.96(7) 4_565 . ?
N62 Ga2 N51 91.95(7) 4_565 . ?
N62 Ga2 N61 178.43(9) 4_565 . ?
C411 N41 Ga2 119.75(16) . . ?
C415 N41 Ga2 122.56(17) . . ?
C415 N41 C411 117.7(2) . . ?
N41 C411 H411 118.8 . . ?
N41 C411 C412 122.4(2) . . ?
C412 C411 H411 118.8 . . ?
C411 C412 H412 119.9 . . ?
C411 C412 C413 120.2(2) . . ?
C413 C412 H412 119.9 . . ?
C412 C413 C414 116.8(2) . . ?
C412 C413 C416 118.7(2) . . ?
C414 C413 C416 124.6(2) . . ?
C413 C414 H414 120.1 . . ?
C415 C414 C413 119.7(2) . . ?
C415 C414 H414 120.1 . . ?
N41 C415 C414 123.2(2) . . ?
N41 C415 H415 118.4 . . ?
C414 C415 H415 118.4 . . ?
C413 C416 H416 117.0 . . ?
C417 C416 C413 126.0(3) . . ?
C417 C416 H416 117.0 . . ?
C416 C417 H417 117.7 . . ?
C416 C417 C418 124.5(3) . . ?
C418 C417 H417 117.7 . . ?
C419 C418 C417 123.4(2) . . ?
C422 C418 C417 120.1(3) . . ?
C422 C418 C419 116.5(2) . . ?
C418 C419 H419 120.2 . . ?
C418 C419 C420 119.6(3) . . ?
C420 C419 H419 120.2 . . ?
C419 C420 H420 117.9 . . ?
N42 C420 C419 124.3(3) . . ?
N42 C420 H420 117.9 . . ?
C422 C421 H421 117.7 . . ?
N42 C421 H421 117.7 . . ?
N42 C421 C422 124.6(3) . . ?
C418 C422 C421 119.6(3) . . ?
C418 C422 H422 120.2 . . ?
C421 C422 H422 120.2 . . ?
C421 N42 C420 115.5(2) . . ?
C511 N51 Ga2 119.48(16) . . ?
C515 N51 Ga2 122.20(17) . . ?
C515 N51 C511 118.0(2) . . ?
N51 C511 H511 118.6 . . ?
N51 C511 C512 122.8(2) . . ?
C512 C511 H511 118.6 . . ?
C511 C512 H512 120.2 . . ?
C511 C512 C513 119.6(2) . . ?
C513 C512 H512 120.2 . . ?
C512 C513 C516 122.8(2) . . ?
C514 C513 C512 117.1(2) . . ?
C514 C513 C516 120.2(3) . . ?
C513 C514 H514 119.8 . . ?
C515 C514 C513 120.3(3) . . ?
C515 C514 H514 119.8 . . ?
N51 C515 C514 122.1(3) . . ?
N51 C515 H515 118.9 . . ?
C514 C515 H515 118.9 . . ?
C513 C516 H516 117.3 . . ?
C517 C516 C513 125.4(3) . . ?
C517 C516 H516 117.3 . . ?
C516 C517 H517 117.0 . . ?
C516 C517 C518 125.9(3) . . ?
C518 C517 H517 117.0 . . ?
C519 C518 C517 119.5(3) . . ?
C522 C518 C517 123.7(3) . . ?
C522 C518 C519 116.8(2) . . ?
C518 C519 H519 120.2 . . ?
C520 C519 C518 119.6(3) . . ?
C520 C519 H519 120.2 . . ?
C519 C520 H520 118.0 . . ?
N52 C520 C519 123.9(3) . . ?
N52 C520 H520 118.0 . . ?
C522 C521 H521 117.9 . . ?
N52 C521 H521 117.9 . . ?
N52 C521 C522 124.3(3) . . ?
C518 C522 H522 120.3 . . ?
C521 C522 C518 119.4(3) . . ?
C521 C522 H522 120.3 . . ?
C520 N52 C521 116.0(2) . . ?
C611 N61 Ga2 122.38(15) . . ?
C611 N61 C615 118.53(19) . . ?
C615 N61 Ga2 119.01(16) . . ?
N61 C611 H611 118.7 . . ?
N61 C611 C612 122.5(2) . . ?
C612 C611 H611 118.7 . . ?
C611 C612 H612 120.3 . . ?
C613 C612 C611 119.3(2) . . ?
C613 C612 H612 120.3 . . ?
C612 C613 C614 117.4(2) . . ?
C612 C613 C616 125.6(3) . . ?
C614 C613 C616 116.9(2) . . ?
C613 C614 H614 119.7 . . ?
C615 C614 C613 120.6(2) . . ?
C615 C614 H614 119.7 . . ?
N61 C615 C614 121.6(2) . . ?
N61 C615 H615 119.2 . . ?
C614 C615 H615 119.2 . . ?
C613 C616 H616 115.5 . . ?
C617 C616 C613 129.0(3) . . ?
C617 C616 H616 115.5 . . ?
C616 C617 H617 118.9 . . ?
C616 C617 C618 122.1(2) . . ?
C618 C617 H617 118.9 . . ?
C619 C618 C617 120.4(2) . . ?
C619 C618 C622 117.3(2) . . ?
C622 C618 C617 122.4(2) . . ?
C618 C619 H619 120.0 . . ?
C620 C619 C618 120.0(2) . . ?
C620 C619 H619 120.0 . . ?
C619 C620 H620 118.9 . . ?
N62 C620 C619 122.2(2) . . ?
N62 C620 H620 118.9 . . ?
C622 C621 H621 118.9 . . ?
N62 C621 H621 118.9 . . ?
N62 C621 C622 122.2(2) . . ?
C618 C622 H622 120.1 . . ?
C621 C622 C618 119.9(2) . . ?
C621 C622 H622 120.1 . . ?
C620 N62 Ga2 121.15(17) . 4_666 ?
C621 N62 Ga2 120.23(16) . 4_666 ?
C621 N62 C620 118.42(19) . . ?
C711 N71 C715 116.6(3) . . ?
N71 C711 H711 118.0 . . ?
N71 C711 C712 124.0(3) . . ?
C712 C711 H711 118.0 . . ?
C711 C712 H712 120.2 . . ?
C711 C712 C713 119.6(3) . . ?
C713 C712 H712 120.2 . . ?
C712 C713 C716 117.9(3) . . ?
C714 C713 C712 116.8(3) . . ?
C714 C713 C716 125.3(3) . . ?
C713 C714 H714 120.3 . . ?
C715 C714 C713 119.5(3) . . ?
C715 C714 H714 120.3 . . ?
N71 C715 C714 123.5(3) . . ?
N71 C715 H715 118.2 . . ?
C714 C715 H715 118.2 . . ?
C713 C716 H716 116.6 . . ?
C717 C716 C713 126.9(3) . . ?
C717 C716 H716 116.6 . . ?
C716 C717 H717 118.0 . . ?
C716 C717 C718 124.1(3) . . ?
C718 C717 H717 118.0 . . ?
C719 C718 C717 123.7(3) . . ?
C722 C718 C717 120.2(3) . . ?
C722 C718 C719 116.1(3) . . ?
C718 C719 H719 120.2 . . ?
C720 C719 C718 119.6(3) . . ?
C720 C719 H719 120.2 . . ?
C719 C720 H720 117.6 . . ?
N72 C720 C719 124.8(3) . . ?
N72 C720 H720 117.6 . . ?
C722 C721 H721 117.8 . . ?
N72 C721 H721 117.8 . . ?
N72 C721 C722 124.5(3) . . ?
C718 C722 H722 120.0 . . ?
C721 C722 C718 120.0(3) . . ?
C721 C722 H722 120.0 . . ?
C721 N72 C720 115.1(3) . . ?
C815 N81 C811 114.5(5) . . ?
N81 C811 H811 117.2 . . ?
N81 C811 C812 125.5(4) . . ?
C812 C811 H811 117.2 . . ?
C811 C812 H812 120.5 . . ?
C811 C812 C813 118.9(5) . . ?
C813 C812 H812 120.5 . . ?
C812 C813 C814 116.6(5) . . ?
C812 C813 C816 116.1(5) . . ?
C814 C813 C816 127.3(4) . . ?
C813 C814 H814 120.2 . . ?
C815 C814 C813 119.5(4) . . ?
C815 C814 H814 120.2 . . ?
N81 C815 C814 125.0(5) . . ?
N81 C815 H815 117.5 . . ?
C814 C815 H815 117.5 . . ?
C813 C816 H816 117.6 . . ?
C816 C816 C813 124.7(7) 3_566 . ?
C816 C816 H816 117.6 3_566 . ?
Cl5 Ga3 Cl6 108.72(4) . . ?
Cl5 Ga3 Cl7 110.56(4) . . ?
Cl5 Ga3 Cl8 111.20(4) . . ?
Cl7 Ga3 Cl6 108.58(3) . . ?
Cl7 Ga3 Cl8 110.75(4) . . ?
Cl8 Ga3 Cl6 106.91(3) . . ?
Cl10 Ga4 Cl9 111.25(3) . . ?
Cl10 Ga4 Cl11 109.46(3) . . ?
Cl10 Ga4 Cl12 109.48(3) . . ?
Cl11 Ga4 Cl9 107.01(3) . . ?
Cl12 Ga4 Cl9 109.30(3) . . ?
Cl12 Ga4 Cl11 110.31(3) . . ?

_refine_diff_density_max         0.792
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.082


_exptl_crystal_recrystallization_method Sublimation
_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_eid9_abs
_database_code_depnum_ccdc_archive 'CCDC 1984533'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_audit_creation_date             2015-08-25
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Al2 Br6 N2'
_chemical_formula_sum            'C12 H10 Al2 Br6 N2'
_chemical_formula_weight         715.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H10 N2 Al2 Br6'
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'
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'
N N 0.0311 0.0180 '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                   6.60794(17)
_cell_length_b                   8.51954(13)
_cell_length_c                   18.0260(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.550(2)
_cell_angle_gamma                90
_cell_volume                     1008.18(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      66.4470
_cell_measurement_theta_min      4.8870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.210
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.37b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 1 -8 0.0614
0 -5 -3 0.1120
1 5 3 0.0762
4 0 -1 0.1151
-4 1 1 0.0970
0 -4 8 0.1000
4 -1 2 0.1074
0 -2 11 0.0951
4 -1 5 0.1006
-4 -1 -4 0.0889
-1 -2 -10 0.0679
-3 2 9 0.1074
-4 -3 2 0.1228
0 -5 4 0.1018
0 0 12 0.0775
4 0 3 0.0982
2 2 9 0.0827
1 -3 -9 0.1054
-1 5 3 0.0844
1 2 -11 0.1363
-2 4 -7 0.0762
-1 2 -10 0.0871

_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.158
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0000 1.0000 -8.0000 -0.6739 -0.2825 0.7614
-0.0000 -5.0000 -2.9999 0.4168 -0.8365 0.1044
1.0000 5.0000 2.9999 -0.4025 0.8229 -0.3383
4.0000 -0.0000 -0.9999 -0.0061 -0.1115 -0.9262
-4.0000 1.0000 0.9999 -0.1154 0.2446 0.9110
-0.0000 -4.0000 8.0000 0.9954 -0.0759 -0.0140
4.0000 -1.0000 2.0001 0.3064 -0.0734 -0.9391
-0.0000 -2.0000 10.9999 0.9433 0.3614 -0.0726
4.0000 -1.0000 5.0001 0.4973 0.0977 -0.9672
-4.0000 -1.0000 -4.0000 -0.1906 -0.3068 0.9883
-1.0000 -2.0000 -9.9999 -0.4078 -0.8230 0.3581
-3.0000 2.0000 8.9998 0.2866 0.8205 0.5868
-4.0000 -3.0000 2.0000 0.4345 -0.2306 0.9626
-0.0000 -5.0000 4.0001 0.8624 -0.4371 0.0388
0.0000 0.0000 11.9999 0.7638 0.6846 -0.1125
4.0000 -0.0000 3.0001 0.2485 0.1167 -0.9637
2.0000 2.0000 8.9999 0.3585 0.7524 -0.5827
1.0000 -3.0000 -8.9998 -0.1938 -0.9263 -0.1038
-1.0000 5.0000 2.9998 -0.4312 0.8501 0.1295
1.0000 2.0000 -10.9999 -0.9289 -0.3751 -0.1613
-2.0000 4.0000 -7.0001 -0.9606 0.1601 0.4724
-1.0000 2.0000 -10.0000 -0.8940 -0.2908 0.2971

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14479
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.607
_diffrn_reflns_theta_max         66.607
_diffrn_reflns_theta_min         4.939
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00 118.00   1.00    1.00    --   41.78  38.00 -90.00  103
  2  ω    -32.00  71.00   1.00    1.00    --   41.78 -57.00  90.00  103
  3  ω      4.00 178.00   1.00    5.00    --   93.50   0.00  30.00  174
  4  ω     63.00 168.00   1.00    5.00    --   93.50  61.00-120.00  105
  5  ω     19.00  77.00   1.00    5.00    --   93.50 -45.00   0.00   58
  6  ω     19.00  77.00   1.00    5.00    --   93.50 -45.00-120.00   58
  7  ω      9.00 133.00   1.00    5.00    --   93.50 -92.00-158.48  124
  8  ω      9.00  83.00   1.00    5.00    --   93.50 -94.00   0.00   74
  9  ω      8.00 132.00   1.00    5.00    --   93.50 -91.00  39.55  124
 10  ω      8.00 120.00   1.00    1.00    --   41.78  77.00  30.00  112
 11  ω     12.00 116.00   1.00    1.00    --   41.78  57.00 150.00  104
 12  ω     63.00 171.00   1.00    5.00    --   93.50  30.00 150.00  108
 13  ω     63.00 168.00   1.00    5.00    --   93.50  61.00  60.00  105
 14  ω     63.00 168.00   1.00    5.00    --   93.50  61.00-180.00  105
 15  ω     60.00 172.00   1.00    5.00    --   93.50  77.00 -90.00  112
 16  ω     60.00 172.00   1.00    5.00    --   93.50  77.00 -30.00  112
 17  ω     16.00  69.00   1.00    5.00    --   93.50 -30.00-180.00   53
 18  ω    -99.00 -18.00   1.00    1.00    --  -41.78 125.00 -90.00   81
 19  ω      8.00 120.00   1.00    1.00    --   41.78  77.00 -60.00  112
 20  ω     63.00 168.00   1.00    5.00    --   93.50  61.00  30.00  105
 21  ω     19.00  77.00   1.00    5.00    --   93.50 -45.00  60.00   58
 22  ω     63.00 168.00   1.00    5.00    --   93.50  61.00-150.00  105
 23  ω     63.00  88.00   1.00    5.00    --   93.50  61.00 150.00   25
 24  ω     60.00 172.00   1.00    5.00    --   93.50  77.00  90.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0143767000
_diffrn_orient_matrix_UB_12      -0.1215576000
_diffrn_orient_matrix_UB_13      0.0636530000
_diffrn_orient_matrix_UB_21      -0.0136203000
_diffrn_orient_matrix_UB_22      0.1330677000
_diffrn_orient_matrix_UB_23      0.0570514000
_diffrn_orient_matrix_UB_31      -0.2339004000
_diffrn_orient_matrix_UB_32      -0.0152549000
_diffrn_orient_matrix_UB_33      -0.0093737000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_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                1697
_reflns_number_total             1773
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.37b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00076(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0174
_refine_ls_restrained_S_all      1.119
_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)+(0.0146P)²+0.8272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C4(H4), C6(H6), 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
Br1 Br 0.46053(4) -0.30773(3) 0.19597(2) 0.02287(9) Uani 1 1 d . . . . .
Br2 Br -0.02124(4) -0.21045(3) 0.07232(2) 0.02147(9) Uani 1 1 d . . . . .
Br3 Br 0.05046(5) -0.04454(3) 0.26784(2) 0.02906(10) Uani 1 1 d . . . . .
Al1 Al 0.20821(11) -0.13018(7) 0.17016(3) 0.01333(15) Uani 1 1 d . . . . .
N1 N 0.3337(3) 0.0532(2) 0.13040(9) 0.0135(4) Uani 1 1 d . . . . .
C2 C 0.3012(4) 0.3212(3) 0.09128(12) 0.0158(5) Uani 1 1 d . . . . .
H2 H 0.2280 0.4146 0.0898 0.019 Uiso 1 1 calc R . . . .
C1 C 0.2318(4) 0.1916(3) 0.12610(12) 0.0159(5) Uani 1 1 d . . . . .
H1 H 0.1106 0.1991 0.1475 0.019 Uiso 1 1 calc R . . . .
C3 C 0.4817(4) 0.3121(3) 0.05822(12) 0.0160(5) Uani 1 1 d . . . . .
C4 C 0.5921(4) 0.1716(3) 0.06680(13) 0.0200(5) Uani 1 1 d . . . . .
H4 H 0.7179 0.1631 0.0487 0.024 Uiso 1 1 calc R . . . .
C6 C 0.5567(4) 0.4404(3) 0.01426(12) 0.0179(5) Uani 1 1 d . . . . .
H6 H 0.6929 0.4382 0.0058 0.022 Uiso 1 1 calc R . . . .
C5 C 0.5135(4) 0.0460(3) 0.10221(12) 0.0180(5) Uani 1 1 d . . . . .
H5 H 0.5874 -0.0471 0.1068 0.022 Uiso 1 1 calc R . . . .


_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 Al1 2.2600(7) . ?
Br2 Al1 2.2950(7) . ?
Br3 Al1 2.2667(7) . ?
Al1 N1 1.9434(19) . ?
N1 C1 1.356(3) . ?
N1 C5 1.346(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.374(3) . ?
C2 C3 1.395(3) . ?
C1 H1 0.9300 . ?
C3 C4 1.402(3) . ?
C3 C6 1.469(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
C6 C6 1.330(5) 3_665 ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Al1 Br2 111.47(3) . . ?
Br1 Al1 Br3 116.71(3) . . ?
Br3 Al1 Br2 111.77(3) . . ?
N1 Al1 Br1 106.14(7) . . ?
N1 Al1 Br2 103.20(6) . . ?
N1 Al1 Br3 106.33(6) . . ?
C1 N1 Al1 119.34(16) . . ?
C5 N1 Al1 122.35(15) . . ?
C5 N1 C1 118.17(19) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C2 C3 C4 117.4(2) . . ?
C2 C3 C6 123.2(2) . . ?
C4 C3 C6 119.5(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C6 H6 117.7 . . ?
C6 C6 C3 124.5(3) 3_665 . ?
C6 C6 H6 117.7 3_665 . ?
N1 C5 C4 122.4(2) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?

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
Al1 N1 C1 C2 -172.76(17) . . . . ?
Al1 N1 C5 C4 172.85(18) . . . . ?
C2 C3 C4 C5 4.5(3) . . . . ?
C2 C3 C6 C6 -17.3(4) . . . 3_665 ?
C1 N1 C5 C4 -2.7(3) . . . . ?
C1 C2 C3 C4 -4.3(3) . . . . ?
C1 C2 C3 C6 174.4(2) . . . . ?
C3 C2 C1 N1 0.6(3) . . . . ?
C3 C4 C5 N1 -1.0(4) . . . . ?
C4 C3 C6 C6 161.3(3) . . . 3_665 ?
C6 C3 C4 C5 -174.2(2) . . . . ?
C5 N1 C1 C2 3.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.369
_oxdiff_exptl_absorpt_empirical_full_min 0.787
_exptl_crystal_recrystallization_method Sublimation
_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_ayt64
_database_code_depnum_ccdc_archive 'CCDC 1984535'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'beta polymorph'
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Br6 Ga2 N2'
_chemical_formula_sum            'C12 H10 Br6 Ga2 N2'
_chemical_formula_weight         801.12

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                   6.56821(14)
_cell_length_b                   8.50459(16)
_cell_length_c                   18.1626(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.7181(19)
_cell_angle_gamma                90
_cell_volume                     1007.60(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2621
_cell_measurement_theta_min      5.7340
_cell_measurement_theta_max      73.6960

_exptl_crystal_description       'elongated prism'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    17.192
_shelx_estimated_absorpt_T_min   0.245
_shelx_estimated_absorpt_T_max   0.499
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            3980
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.903
_diffrn_reflns_theta_max         74.116
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2005
_reflns_number_gt                1701
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0397P)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         2005
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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
Br1 Br 0.04472(7) 0.54345(4) 0.76710(2) 0.03397(13) Uani 1 1 d . . . . .
Br2 Br -0.02402(6) 0.71761(5) 0.57162(2) 0.02627(11) Uani 1 1 d . . . . .
Br3 Br 0.46841(6) 0.81082(4) 0.69673(2) 0.02776(11) Uani 1 1 d . . . . .
Ga1 Ga 0.20739(6) 0.63455(5) 0.67054(2) 0.01877(11) Uani 1 1 d . . . . .
N1 N 0.3346(5) 0.4463(3) 0.62941(16) 0.0198(6) Uani 1 1 d . . . . .
C1 C 0.5153(6) 0.4534(4) 0.6015(2) 0.0239(7) Uani 1 1 d . . . . .
H1 H 0.5914 0.5486 0.6062 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5934(6) 0.3282(4) 0.5664(2) 0.0253(7) Uani 1 1 d . . . . .
H2 H 0.7220 0.3372 0.5477 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4834(6) 0.1873(4) 0.55823(19) 0.0215(7) Uani 1 1 d . . . . .
C4 C 0.3000(6) 0.1784(4) 0.59090(19) 0.0224(7) Uani 1 1 d . . . . .
H4 H 0.2241 0.0831 0.5891 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2316(6) 0.3082(4) 0.62530(19) 0.0208(7) Uani 1 1 d . . . . .
H5 H 0.1073 0.3011 0.6471 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5576(6) 0.0592(4) 0.5149(2) 0.0242(7) Uani 1 1 d . . . . .
H6 H 0.6982 0.0603 0.5072 0.029 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ga1 2.2926(5) . ?
Br2 Ga1 2.3235(5) . ?
Br3 Ga1 2.2852(6) . ?
Ga1 N1 1.991(3) . ?
N1 C1 1.345(5) . ?
N1 C5 1.352(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(5) . ?
C3 C4 1.406(5) . ?
C3 C6 1.461(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(5) . ?
C5 H5 0.9500 . ?
C6 C6 1.335(8) 3_656 ?
C6 H6 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
Br1 Ga1 Br2 111.90(2) . . ?
Br3 Ga1 Br1 117.90(2) . . ?
Br3 Ga1 Br2 111.62(2) . . ?
N1 Ga1 Br1 105.59(8) . . ?
N1 Ga1 Br2 102.69(9) . . ?
N1 Ga1 Br3 105.55(9) . . ?
C1 N1 Ga1 122.2(2) . . ?
C1 N1 C5 118.4(3) . . ?
C5 N1 Ga1 119.3(2) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C6 119.7(3) . . ?
C4 C3 C6 122.9(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C3 C6 H6 117.6 . . ?
C6 C6 C3 124.9(4) 3_656 . ?
C6 C6 H6 117.6 3_656 . ?

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.121


_exptl_crystal_recrystallization_method Sublimation
_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_ayt65
_database_code_depnum_ccdc_archive 'CCDC 1984531'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            alpha-polymorph
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Br6 Ga2 N2'
_chemical_formula_sum            'C12 H10 Br6 Ga2 N2'
_chemical_formula_weight         801.12

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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   6.51032(16)
_cell_length_b                   12.2531(3)
_cell_length_c                   12.4379(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.552(2)
_cell_angle_gamma                90
_cell_volume                     992.15(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    1609
_cell_measurement_theta_min      5.0650
_cell_measurement_theta_max      73.4310

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.682
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    17.459
_shelx_estimated_absorpt_T_min   0.411
_shelx_estimated_absorpt_T_max   0.580
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            3408
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.067
_diffrn_reflns_theta_max         73.844
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1914
_reflns_number_gt                1554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0571P)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         1914
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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
Br1 Br 1.39523(9) 0.36775(5) 0.42417(5) 0.02656(17) Uani 1 1 d . . . . .
Br2 Br 1.09057(9) 0.47721(5) 0.67155(5) 0.02732(18) Uani 1 1 d . . . . .
Br3 Br 1.52555(9) 0.27179(5) 0.71122(5) 0.02491(17) Uani 1 1 d . . . . .
Ga1 Ga 1.27702(10) 0.33781(6) 0.59550(5) 0.01985(18) Uani 1 1 d . . . . .
N1 N 1.0671(7) 0.2206(4) 0.5748(4) 0.0197(9) Uani 1 1 d . . . . .
C1 C 0.9351(9) 0.2306(5) 0.4916(5) 0.0219(11) Uani 1 1 d . . . . .
H1 H 0.9493 0.2910 0.4443 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7804(9) 0.1567(5) 0.4726(4) 0.0218(11) Uani 1 1 d . . . . .
H2 H 0.6933 0.1644 0.4113 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7521(9) 0.0697(5) 0.5440(4) 0.0213(11) Uani 1 1 d . . . . .
C4 C 0.8910(9) 0.0591(5) 0.6291(4) 0.0228(12) Uani 1 1 d . . . . .
H4 H 0.8786 -0.0001 0.6778 0.027 Uiso 1 1 calc R U . . .
C5 C 1.0474(9) 0.1347(4) 0.6428(4) 0.0195(11) Uani 1 1 d . . . . .
H5 H 1.1422 0.1263 0.7008 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5806(9) -0.0070(5) 0.5324(5) 0.0246(12) Uani 1 1 d . . . . .
H6 H 0.5850 -0.0717 0.5745 0.029 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ga1 2.3020(9) . ?
Br2 Ga1 2.3039(9) . ?
Br3 Ga1 2.3020(9) . ?
Ga1 N1 1.997(5) . ?
N1 C1 1.344(7) . ?
N1 C5 1.357(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(8) . ?
C3 C4 1.391(8) . ?
C3 C6 1.465(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(8) . ?
C5 H5 0.9500 . ?
C6 C6 1.329(12) 3_656 ?
C6 H6 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
Br1 Ga1 Br2 116.36(4) . . ?
Br3 Ga1 Br1 113.30(4) . . ?
Br3 Ga1 Br2 111.94(3) . . ?
N1 Ga1 Br1 103.28(14) . . ?
N1 Ga1 Br2 102.91(14) . . ?
N1 Ga1 Br3 107.69(14) . . ?
C1 N1 Ga1 117.7(4) . . ?
C1 N1 C5 119.1(5) . . ?
C5 N1 Ga1 123.1(4) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(5) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C6 122.0(5) . . ?
C4 C3 C2 117.7(5) . . ?
C4 C3 C6 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 121.0(5) . . ?
N1 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C3 C6 H6 117.5 . . ?
C6 C6 C3 125.0(7) 3_656 . ?
C6 C6 H6 117.5 3_656 . ?

_refine_diff_density_max         1.037
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.182


_exptl_crystal_recrystallization_method Sublimation
_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_ayt44
_database_code_depnum_ccdc_archive 'CCDC 1984537'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 Al3 Br8 N6, Al Br4'
_chemical_formula_sum            'C36 H30 Al4 Br12 N6'
_chemical_formula_weight         1613.50

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

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

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

_cell_length_a                   11.6526(3)
_cell_length_b                   14.1736(3)
_cell_length_c                   16.6431(4)
_cell_angle_alpha                106.005(2)
_cell_angle_beta                 97.842(2)
_cell_angle_gamma                91.731(2)
_cell_volume                     2610.84(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    17868
_cell_measurement_theta_min      3.8250
_cell_measurement_theta_max      73.8570

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.041
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 3 -10 0.0209
6 4 1 0.0561
-6 -5 2 0.0328
-1 0 -10 0.0282
-4 7 -3 0.0300
0 1 10 0.0316
4 -7 5 0.0107

_exptl_absorpt_coefficient_mu    11.856
_shelx_estimated_absorpt_T_min   0.355
_shelx_estimated_absorpt_T_max   0.642
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            30215
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.640
_diffrn_reflns_theta_max         73.847
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997

_reflns_number_total             10413
_reflns_number_gt                9446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0362P)²+3.2396P] 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         10413
_refine_ls_number_parameters     529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_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 0.48615(6) 0.75488(5) 0.48235(5) 0.01239(15) Uani 1 1 d . . . . .
Al2 Al 0.43901(9) 0.19786(7) 0.97252(7) 0.0301(2) Uani 1 1 d . . . . .
Al3 Al -0.05244(8) 0.89204(7) -0.23151(6) 0.02363(18) Uani 1 1 d . . . . .
Al4 Al 0.06213(8) 0.46468(7) 0.80816(6) 0.02553(19) Uani 1 1 d . . . . .
Br11 Br 0.39909(2) 0.90675(2) 0.55274(2) 0.01716(7) Uani 1 1 d . . . . .
Br12 Br 0.57127(2) 0.60342(2) 0.41038(2) 0.01739(7) Uani 1 1 d . . . . .
Br21 Br 0.41602(5) 0.05598(3) 0.86536(3) 0.05131(12) Uani 1 1 d . . . . .
Br22 Br 0.27080(4) 0.23001(4) 1.02656(3) 0.04644(11) Uani 1 1 d . . . . .
Br23 Br 0.59891(4) 0.20860(3) 1.06957(3) 0.04142(10) Uani 1 1 d . . . . .
Br31 Br -0.03687(8) 0.76035(11) -0.34439(10) 0.0304(2) Uani 0.7 1 d . . P A 1
Br33 Br 0.02297(11) 1.04496(9) -0.22733(8) 0.0293(2) Uani 0.7 1 d . . P A 1
Br32 Br -0.0095(3) 0.7739(3) -0.3428(3) 0.0304(2) Uani 0.3 1 d . . P A 2
Br34 Br 0.0427(3) 1.0280(3) -0.2406(2) 0.0293(2) Uani 0.3 1 d . . P A 2
Br35 Br -0.24332(3) 0.89830(2) -0.21335(2) 0.02676(8) Uani 1 1 d . . . . .
Br41 Br 0.15561(3) 0.54724(4) 0.73296(3) 0.04795(11) Uani 1 1 d . . . . .
Br42 Br 0.05591(4) 0.29765(3) 0.74826(3) 0.04642(11) Uani 1 1 d . . . . .
Br43 Br 0.15242(4) 0.50061(3) 0.94506(3) 0.04254(10) Uani 1 1 d . . . . .
Br44 Br -0.12489(3) 0.51206(3) 0.80548(3) 0.03595(9) Uani 1 1 d . . . . .
N1 N 0.33016(19) 0.67784(16) 0.47294(15) 0.0149(4) Uani 1 1 d . . . . .
N2 N 0.64090(19) 0.83346(16) 0.49294(15) 0.0147(4) Uani 1 1 d . . . . .
N3 N 0.53391(19) 0.72812(16) 0.59791(15) 0.0145(4) Uani 1 1 d . . . . .
N4 N 0.42785(19) 0.77503(16) 0.36683(15) 0.0144(4) Uani 1 1 d . . . . .
N5 N 0.4633(2) 0.30368(19) 0.92125(17) 0.0247(5) Uani 1 1 d . . . . .
N6 N 0.0249(2) 0.86348(19) -0.13118(16) 0.0227(5) Uani 1 1 d . . . . .
C111 C 0.2280(2) 0.7152(2) 0.45418(18) 0.0162(5) Uani 1 1 d . . . . .
H111 H 0.2292 0.7753 0.4394 0.019 Uiso 1 1 calc R U . . .
C112 C 0.1220(2) 0.6700(2) 0.45554(18) 0.0185(5) Uani 1 1 d . . . . .
H112 H 0.0521 0.6984 0.4411 0.022 Uiso 1 1 calc R U . . .
C113 C 0.1181(2) 0.5826(2) 0.47819(19) 0.0175(5) Uani 1 1 d . . . . .
C114 C 0.2234(2) 0.5425(2) 0.4953(2) 0.0196(6) Uani 1 1 d . . . . .
H114 H 0.2245 0.4820 0.5095 0.023 Uiso 1 1 calc R U . . .
C115 C 0.3259(2) 0.5909(2) 0.49151(18) 0.0167(5) Uani 1 1 d . . . . .
H115 H 0.3967 0.5619 0.5024 0.020 Uiso 1 1 calc R U . . .
C116 C 0.0061(2) 0.5377(2) 0.4842(2) 0.0207(6) Uani 1 1 d . . . . .
H116 H -0.0623 0.5642 0.4641 0.025 Uiso 1 1 calc R U . . .
C211 C 0.7038(2) 0.8213(2) 0.42871(19) 0.0194(6) Uani 1 1 d . . . . .
H211 H 0.6756 0.7739 0.3764 0.023 Uiso 1 1 calc R U . . .
C212 C 0.8077(3) 0.8751(2) 0.4362(2) 0.0235(6) Uani 1 1 d . . . . .
H212 H 0.8490 0.8647 0.3894 0.028 Uiso 1 1 calc R U . . .
C213 C 0.8518(2) 0.9448(2) 0.5123(2) 0.0200(6) Uani 1 1 d . . . . .
C214 C 0.7870(2) 0.9569(2) 0.57766(19) 0.0193(6) Uani 1 1 d . . . . .
H214 H 0.8135 1.0037 0.6306 0.023 Uiso 1 1 calc R U . . .
C215 C 0.6836(2) 0.9009(2) 0.56609(18) 0.0170(5) Uani 1 1 d . . . . .
H215 H 0.6406 0.9106 0.6120 0.020 Uiso 1 1 calc R U . . .
C216 C 0.9628(3) 1.0044(2) 0.5275(2) 0.0235(6) Uani 1 1 d . . . . .
H216 H 0.9825 1.0526 0.5806 0.028 Uiso 1 1 calc R U . . .
C311 C 0.4548(2) 0.7334(2) 0.65111(19) 0.0191(5) Uani 1 1 d . . . . .
H311 H 0.3880 0.7685 0.6431 0.023 Uiso 1 1 calc R U . . .
C312 C 0.4663(3) 0.6905(2) 0.71599(19) 0.0206(6) Uani 1 1 d . . . . .
H312 H 0.4072 0.6945 0.7507 0.025 Uiso 1 1 calc R U . . .
C313 C 0.5655(2) 0.6408(2) 0.73089(18) 0.0183(5) Uani 1 1 d . . . . .
C314 C 0.6528(2) 0.6449(2) 0.68230(18) 0.0182(5) Uani 1 1 d . . . . .
H314 H 0.7252 0.6188 0.6943 0.022 Uiso 1 1 calc R U . . .
C315 C 0.6335(2) 0.6872(2) 0.61642(18) 0.0173(5) Uani 1 1 d . . . . .
H315 H 0.6931 0.6874 0.5827 0.021 Uiso 1 1 calc R U . . .
C316 C 0.5741(3) 0.5805(2) 0.79034(18) 0.0195(6) Uani 1 1 d . . . . .
H316 H 0.6471 0.5767 0.8222 0.023 Uiso 1 1 calc R U . . .
C317 C 0.4802(3) 0.5311(2) 0.79985(18) 0.0200(6) Uani 1 1 d . . . . .
H317 H 0.4073 0.5466 0.7753 0.024 Uiso 1 1 calc R U . . .
C318 C 0.4783(3) 0.4551(2) 0.84459(18) 0.0196(6) Uani 1 1 d . . . . .
C319 C 0.3844(3) 0.3841(2) 0.8197(2) 0.0258(6) Uani 1 1 d . . . . .
H319 H 0.3243 0.3867 0.7758 0.031 Uiso 1 1 calc R U . . .
C320 C 0.3792(3) 0.3109(2) 0.8587(2) 0.0286(7) Uani 1 1 d . . . . .
H320 H 0.3146 0.2637 0.8414 0.034 Uiso 1 1 calc R U . . .
C321 C 0.5544(3) 0.3718(2) 0.94537(19) 0.0228(6) Uani 1 1 d . . . . .
H321 H 0.6137 0.3673 0.9891 0.027 Uiso 1 1 calc R U . . .
C322 C 0.5647(3) 0.4477(2) 0.90910(19) 0.0212(6) Uani 1 1 d . . . . .
H322 H 0.6298 0.4944 0.9278 0.025 Uiso 1 1 calc R U . . .
C411 C 0.3619(2) 0.70433(19) 0.30415(18) 0.0157(5) Uani 1 1 d . . . . .
H411 H 0.3526 0.6404 0.3112 0.019 Uiso 1 1 calc R U . . .
C412 C 0.3079(2) 0.7205(2) 0.23107(18) 0.0182(5) Uani 1 1 d . . . . .
H412 H 0.2589 0.6697 0.1905 0.022 Uiso 1 1 calc R U . . .
C413 C 0.3254(2) 0.8124(2) 0.21655(18) 0.0180(5) Uani 1 1 d . . . . .
C414 C 0.3988(2) 0.8834(2) 0.27891(18) 0.0185(5) Uani 1 1 d . . . . .
H414 H 0.4169 0.9455 0.2705 0.022 Uiso 1 1 calc R U . . .
C415 C 0.4447(2) 0.8633(2) 0.35269(18) 0.0170(5) Uani 1 1 d . . . . .
H415 H 0.4904 0.9141 0.3957 0.020 Uiso 1 1 calc R U . . .
C416 C 0.2713(3) 0.8364(2) 0.14056(18) 0.0212(6) Uani 1 1 d . . . . .
H416 H 0.3067 0.8900 0.1268 0.025 Uiso 1 1 calc R U . . .
C417 C 0.1766(3) 0.7895(2) 0.08909(19) 0.0237(6) Uani 1 1 d . . . . .
H417 H 0.1417 0.7346 0.1013 0.028 Uiso 1 1 calc R U . . .
C418 C 0.1232(3) 0.8175(2) 0.01475(19) 0.0221(6) Uani 1 1 d . . . . .
C419 C 0.0390(3) 0.7543(2) -0.0442(2) 0.0263(6) Uani 1 1 d . . . . .
H419 H 0.0135 0.6943 -0.0351 0.032 Uiso 1 1 calc R U . . .
C420 C -0.0077(3) 0.7788(2) -0.1158(2) 0.0272(7) Uani 1 1 d . . . . .
H420 H -0.0648 0.7345 -0.1558 0.033 Uiso 1 1 calc R U . . .
C421 C 0.1053(3) 0.9261(2) -0.0738(2) 0.0275(7) Uani 1 1 d . . . . .
H421 H 0.1281 0.9863 -0.0838 0.033 Uiso 1 1 calc R U . . .
C422 C 0.1553(3) 0.9058(2) -0.0014(2) 0.0276(7) Uani 1 1 d . . . . .
H422 H 0.2117 0.9516 0.0377 0.033 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 Br11 2.4700(8) . ?
Al1 Br12 2.4621(8) . ?
Al1 N1 2.056(2) . ?
Al1 N2 2.051(2) . ?
Al1 N3 2.068(2) . ?
Al1 N4 2.049(2) . ?
Al2 Br21 2.2706(11) . ?
Al2 Br22 2.2732(11) . ?
Al2 Br23 2.2649(12) . ?
Al2 N5 1.950(3) . ?
Al3 Br31 2.2860(19) . ?
Al3 Br33 2.2934(17) . ?
Al3 Br32 2.254(5) . ?
Al3 Br34 2.246(4) . ?
Al3 Br35 2.2863(10) . ?
Al3 N6 1.936(3) . ?
Al4 Br41 2.2858(11) . ?
Al4 Br42 2.2962(10) . ?
Al4 Br43 2.2871(10) . ?
Al4 Br44 2.2980(10) . ?
N1 C111 1.350(3) . ?
N1 C115 1.352(3) . ?
N2 C211 1.353(4) . ?
N2 C215 1.345(4) . ?
N3 C311 1.353(4) . ?
N3 C315 1.349(4) . ?
N4 C411 1.357(4) . ?
N4 C415 1.349(4) . ?
N5 C320 1.356(4) . ?
N5 C321 1.352(4) . ?
N6 C420 1.348(4) . ?
N6 C421 1.348(4) . ?
C111 H111 0.9500 . ?
C111 C112 1.380(4) . ?
C112 H112 0.9500 . ?
C112 C113 1.393(4) . ?
C113 C114 1.395(4) . ?
C113 C116 1.462(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.376(4) . ?
C115 H115 0.9500 . ?
C116 C116 1.328(6) 2_566 ?
C116 H116 0.9500 . ?
C211 H211 0.9500 . ?
C211 C212 1.384(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.395(4) . ?
C213 C214 1.383(4) . ?
C213 C216 1.475(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.383(4) . ?
C215 H215 0.9500 . ?
C216 C216 1.330(6) 2_776 ?
C216 H216 0.9500 . ?
C311 H311 0.9500 . ?
C311 C312 1.371(4) . ?
C312 H312 0.9500 . ?
C312 C313 1.401(4) . ?
C313 C314 1.393(4) . ?
C313 C316 1.471(4) . ?
C314 H314 0.9500 . ?
C314 C315 1.384(4) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C316 C317 1.331(4) . ?
C317 H317 0.9500 . ?
C317 C318 1.470(4) . ?
C318 C319 1.400(4) . ?
C318 C322 1.397(4) . ?
C319 H319 0.9500 . ?
C319 C320 1.372(5) . ?
C320 H320 0.9500 . ?
C321 H321 0.9500 . ?
C321 C322 1.380(4) . ?
C322 H322 0.9500 . ?
C411 H411 0.9500 . ?
C411 C412 1.372(4) . ?
C412 H412 0.9500 . ?
C412 C413 1.403(4) . ?
C413 C414 1.397(4) . ?
C413 C416 1.465(4) . ?
C414 H414 0.9500 . ?
C414 C415 1.378(4) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C416 C417 1.333(4) . ?
C417 H417 0.9500 . ?
C417 C418 1.467(4) . ?
C418 C419 1.388(4) . ?
C418 C422 1.402(5) . ?
C419 H419 0.9500 . ?
C419 C420 1.379(5) . ?
C420 H420 0.9500 . ?
C421 H421 0.9500 . ?
C421 C422 1.372(5) . ?
C422 H422 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
Br12 Al1 Br11 179.23(4) . . ?
N1 Al1 Br11 88.77(7) . . ?
N1 Al1 Br12 90.97(7) . . ?
N1 Al1 N3 87.98(9) . . ?
N2 Al1 Br11 90.41(7) . . ?
N2 Al1 Br12 89.85(7) . . ?
N2 Al1 N1 179.16(11) . . ?
N2 Al1 N3 91.85(9) . . ?
N3 Al1 Br11 90.20(7) . . ?
N3 Al1 Br12 90.52(7) . . ?
N4 Al1 Br11 90.05(7) . . ?
N4 Al1 Br12 89.22(7) . . ?
N4 Al1 N1 87.83(9) . . ?
N4 Al1 N2 92.35(9) . . ?
N4 Al1 N3 175.79(9) . . ?
Br21 Al2 Br22 110.79(5) . . ?
Br23 Al2 Br21 113.96(5) . . ?
Br23 Al2 Br22 115.10(5) . . ?
N5 Al2 Br21 106.24(9) . . ?
N5 Al2 Br22 104.11(9) . . ?
N5 Al2 Br23 105.58(10) . . ?
Br31 Al3 Br33 119.69(6) . . ?
Br31 Al3 Br35 108.28(4) . . ?
Br32 Al3 Br35 116.93(8) . . ?
Br34 Al3 Br32 103.22(12) . . ?
Br34 Al3 Br35 118.67(9) . . ?
Br35 Al3 Br33 110.02(4) . . ?
N6 Al3 Br31 107.43(10) . . ?
N6 Al3 Br33 105.91(9) . . ?
N6 Al3 Br32 106.45(14) . . ?
N6 Al3 Br34 106.19(13) . . ?
N6 Al3 Br35 104.41(9) . . ?
Br41 Al4 Br42 110.99(5) . . ?
Br41 Al4 Br43 111.10(4) . . ?
Br41 Al4 Br44 107.70(4) . . ?
Br42 Al4 Br44 108.60(4) . . ?
Br43 Al4 Br42 108.70(4) . . ?
Br43 Al4 Br44 109.70(4) . . ?
C111 N1 Al1 121.47(18) . . ?
C111 N1 C115 117.3(2) . . ?
C115 N1 Al1 121.05(18) . . ?
C211 N2 Al1 122.93(19) . . ?
C215 N2 Al1 119.91(19) . . ?
C215 N2 C211 117.2(2) . . ?
C311 N3 Al1 119.50(19) . . ?
C315 N3 Al1 122.37(19) . . ?
C315 N3 C311 116.9(2) . . ?
C411 N4 Al1 122.17(18) . . ?
C415 N4 Al1 120.73(19) . . ?
C415 N4 C411 116.8(2) . . ?
C320 N5 Al2 116.7(2) . . ?
C321 N5 Al2 125.2(2) . . ?
C321 N5 C320 118.1(3) . . ?
C420 N6 Al3 118.2(2) . . ?
C421 N6 Al3 123.3(2) . . ?
C421 N6 C420 118.3(3) . . ?
N1 C111 H111 118.5 . . ?
N1 C111 C112 122.9(2) . . ?
C112 C111 H111 118.5 . . ?
C111 C112 H112 120.2 . . ?
C111 C112 C113 119.6(3) . . ?
C113 C112 H112 120.2 . . ?
C112 C113 C114 117.5(2) . . ?
C112 C113 C116 119.5(3) . . ?
C114 C113 C116 123.0(3) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 C113 119.8(3) . . ?
C115 C114 H114 120.1 . . ?
N1 C115 C114 122.8(3) . . ?
N1 C115 H115 118.6 . . ?
C114 C115 H115 118.6 . . ?
C113 C116 H116 117.9 . . ?
C116 C116 C113 124.1(4) 2_566 . ?
C116 C116 H116 117.9 2_566 . ?
N2 C211 H211 118.7 . . ?
N2 C211 C212 122.6(3) . . ?
C212 C211 H211 118.7 . . ?
C211 C212 H212 120.0 . . ?
C211 C212 C213 120.1(3) . . ?
C213 C212 H212 120.0 . . ?
C212 C213 C216 124.4(3) . . ?
C214 C213 C212 117.0(3) . . ?
C214 C213 C216 118.6(3) . . ?
C213 C214 H214 119.9 . . ?
C215 C214 C213 120.1(3) . . ?
C215 C214 H214 119.9 . . ?
N2 C215 C214 123.1(3) . . ?
N2 C215 H215 118.5 . . ?
C214 C215 H215 118.5 . . ?
C213 C216 H216 117.6 . . ?
C216 C216 C213 124.9(4) 2_776 . ?
C216 C216 H216 117.6 2_776 . ?
N3 C311 H311 118.4 . . ?
N3 C311 C312 123.2(3) . . ?
C312 C311 H311 118.4 . . ?
C311 C312 H312 120.2 . . ?
C311 C312 C313 119.7(3) . . ?
C313 C312 H312 120.2 . . ?
C312 C313 C316 121.8(3) . . ?
C314 C313 C312 117.0(3) . . ?
C314 C313 C316 121.0(3) . . ?
C313 C314 H314 120.2 . . ?
C315 C314 C313 119.6(3) . . ?
C315 C314 H314 120.2 . . ?
N3 C315 C314 122.9(3) . . ?
N3 C315 H315 118.5 . . ?
C314 C315 H315 118.5 . . ?
C313 C316 H316 119.8 . . ?
C317 C316 C313 120.5(3) . . ?
C317 C316 H316 119.8 . . ?
C316 C317 H317 116.8 . . ?
C316 C317 C318 126.4(3) . . ?
C318 C317 H317 116.8 . . ?
C319 C318 C317 117.7(3) . . ?
C322 C318 C317 124.6(3) . . ?
C322 C318 C319 117.7(3) . . ?
C318 C319 H319 120.0 . . ?
C320 C319 C318 120.0(3) . . ?
C320 C319 H319 120.0 . . ?
N5 C320 C319 122.2(3) . . ?
N5 C320 H320 118.9 . . ?
C319 C320 H320 118.9 . . ?
N5 C321 H321 118.7 . . ?
N5 C321 C322 122.7(3) . . ?
C322 C321 H321 118.7 . . ?
C318 C322 H322 120.4 . . ?
C321 C322 C318 119.3(3) . . ?
C321 C322 H322 120.4 . . ?
N4 C411 H411 118.4 . . ?
N4 C411 C412 123.3(2) . . ?
C412 C411 H411 118.4 . . ?
C411 C412 H412 120.2 . . ?
C411 C412 C413 119.7(3) . . ?
C413 C412 H412 120.2 . . ?
C412 C413 C416 123.5(3) . . ?
C414 C413 C412 117.0(3) . . ?
C414 C413 C416 119.5(3) . . ?
C413 C414 H414 120.1 . . ?
C415 C414 C413 119.8(3) . . ?
C415 C414 H414 120.1 . . ?
N4 C415 C414 123.2(3) . . ?
N4 C415 H415 118.4 . . ?
C414 C415 H415 118.4 . . ?
C413 C416 H416 117.2 . . ?
C417 C416 C413 125.5(3) . . ?
C417 C416 H416 117.2 . . ?
C416 C417 H417 118.0 . . ?
C416 C417 C418 123.9(3) . . ?
C418 C417 H417 118.0 . . ?
C419 C418 C417 120.0(3) . . ?
C419 C418 C422 117.2(3) . . ?
C422 C418 C417 122.8(3) . . ?
C418 C419 H419 120.0 . . ?
C420 C419 C418 120.0(3) . . ?
C420 C419 H419 120.0 . . ?
N6 C420 C419 122.2(3) . . ?
N6 C420 H420 118.9 . . ?
C419 C420 H420 118.9 . . ?
N6 C421 H421 118.9 . . ?
N6 C421 C422 122.2(3) . . ?
C422 C421 H421 118.9 . . ?
C418 C422 H422 120.0 . . ?
C421 C422 C418 120.0(3) . . ?
C421 C422 H422 120.0 . . ?

_refine_diff_density_max         1.041
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.098


_exptl_crystal_recrystallization_method Sublimation
_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_ayt66
_database_code_depnum_ccdc_archive 'CCDC 1984539'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H70 Br4 Ga2 N14, 2(C6 H5 N), 2(Br4 Ga)'
_chemical_formula_sum            'C96 H80 Br12 Ga4 N16'
_chemical_formula_weight         2695.56


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

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

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

_cell_length_a                   13.0928(7)
_cell_length_b                   14.0601(10)
_cell_length_c                   14.3775(7)
_cell_angle_alpha                95.542(5)
_cell_angle_beta                 96.105(4)
_cell_angle_gamma                106.587(5)
_cell_volume                     2499.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7814
_cell_measurement_theta_min      3.5600
_cell_measurement_theta_max      73.4350

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    7.273
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            24195
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.557
_diffrn_reflns_theta_max         74.307
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9978
_reflns_number_gt                7533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1223P)²+5.0033P] 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         9978
_refine_ls_number_parameters     606
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.2078
_refine_ls_wR_factor_gt          0.1927
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
Ga1 Ga 0.52634(5) 0.49625(6) 0.75701(4) 0.03238(19) Uani 1 1 d . . . . .
Br1 Br 0.63156(5) 0.60189(5) 0.64715(4) 0.03743(18) Uani 1 1 d . . . . .
Br2 Br 0.41859(5) 0.38706(6) 0.86005(4) 0.03956(19) Uani 1 1 d . . . . .
N11 N 0.3845(4) 0.4913(4) 0.6718(3) 0.0320(10) Uani 1 1 d . . . . .
N12 N -0.1657(4) 0.4008(5) 0.1672(4) 0.0460(14) Uani 1 1 d . . . . .
N21 N 0.5371(4) 0.3666(4) 0.6771(3) 0.0346(11) Uani 1 1 d . . . . .
N22 N 0.7341(9) -0.1738(6) 0.4043(6) 0.076(2) Uani 1 1 d . . . . .
N31 N 0.5246(4) 0.6273(5) 0.8418(3) 0.0365(11) Uani 1 1 d . . . . .
N32 N 0.5600(5) 1.1832(5) 1.2819(4) 0.0492(14) Uani 1 1 d . . . . .
N41 N 0.6707(4) 0.5024(5) 0.8395(3) 0.0361(11) Uani 1 1 d . . . . .
C10 C 0.7567(5) 0.4907(6) 0.8002(4) 0.0384(14) Uani 1 1 d . . . . .
H10 H 0.7517 0.4804 0.7334 0.046 Uiso 1 1 calc R U . . .
C11 C 0.8517(5) 0.4932(5) 0.8543(4) 0.0351(13) Uani 1 1 d . . . . .
H11 H 0.9090 0.4809 0.8246 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8632(4) 0.5138(5) 0.9521(4) 0.0335(12) Uani 1 1 d . . . . .
C13 C 0.7754(5) 0.5277(5) 0.9913(4) 0.0362(13) Uani 1 1 d . . . . .
H13 H 0.7804 0.5421 1.0579 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6814(5) 0.5208(5) 0.9352(4) 0.0352(13) Uani 1 1 d . . . . .
H14 H 0.6220 0.5291 0.9640 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9629(5) 0.5207(5) 1.0126(4) 0.0350(13) Uani 1 1 d . . . . .
H15 H 0.9755 0.5572 1.0740 0.042 Uiso 1 1 calc R U . . .
C111 C 0.3097(5) 0.4032(5) 0.6388(4) 0.0343(12) Uani 1 1 d . . . . .
H111 H 0.3161 0.3445 0.6633 0.041 Uiso 1 1 calc R U . . .
C112 C 0.2232(5) 0.3954(5) 0.5701(4) 0.0315(12) Uani 1 1 d . . . . .
H112 H 0.1709 0.3324 0.5487 0.038 Uiso 1 1 calc R U . . .
C113 C 0.2144(4) 0.4813(5) 0.5333(4) 0.0315(12) Uani 1 1 d . . . . .
C114 C 0.2874(5) 0.5725(5) 0.5724(4) 0.0322(12) Uani 1 1 d . . . . .
H114 H 0.2796 0.6330 0.5529 0.039 Uiso 1 1 calc R U . . .
C115 C 0.3722(5) 0.5747(5) 0.6403(4) 0.0345(12) Uani 1 1 d . . . . .
H115 H 0.4232 0.6374 0.6654 0.041 Uiso 1 1 calc R U . . .
C116 C 0.1290(4) 0.4801(5) 0.4562(4) 0.0331(12) Uani 1 1 d . . . . .
H116 H 0.1092 0.5396 0.4522 0.040 Uiso 1 1 calc R U . . .
C117 C 0.0781(5) 0.4009(5) 0.3921(4) 0.0365(13) Uani 1 1 d . . . . .
H117 H 0.0968 0.3408 0.3963 0.044 Uiso 1 1 calc R U . . .
C118 C -0.0056(5) 0.4016(5) 0.3151(4) 0.0345(13) Uani 1 1 d . . . . .
C119 C -0.0393(5) 0.3241(5) 0.2399(4) 0.0397(14) Uani 1 1 d . . . . .
H119 H -0.0092 0.2700 0.2376 0.048 Uiso 1 1 calc R U . . .
C120 C -0.1190(5) 0.3277(6) 0.1676(5) 0.0447(16) Uani 1 1 d . . . . .
H120 H -0.1408 0.2753 0.1161 0.054 Uiso 1 1 calc R U . . .
C121 C -0.1311(5) 0.4748(7) 0.2382(4) 0.0461(17) Uani 1 1 d . . . . .
H121 H -0.1615 0.5286 0.2380 0.055 Uiso 1 1 calc R U . . .
C122 C -0.0528(5) 0.4784(6) 0.3130(4) 0.0410(15) Uani 1 1 d . . . . .
H122 H -0.0317 0.5330 0.3625 0.049 Uiso 1 1 calc R U . . .
C211 C 0.5712(5) 0.2981(6) 0.7223(5) 0.0453(16) Uani 1 1 d . . . . .
H211 H 0.5816 0.3064 0.7893 0.054 Uiso 1 1 calc R U . . .
C212 C 0.5914(6) 0.2173(7) 0.6746(5) 0.0534(19) Uani 1 1 d . . . . .
H212 H 0.6183 0.1729 0.7087 0.064 Uiso 1 1 calc R U . . .
C213 C 0.5727(6) 0.2006(6) 0.5772(5) 0.0487(17) Uani 1 1 d . . . . .
C214 C 0.5316(5) 0.2679(5) 0.5308(5) 0.0400(14) Uani 1 1 d . . . . .
H214 H 0.5130 0.2567 0.4641 0.048 Uiso 1 1 calc R U . . .
C215 C 0.5184(5) 0.3497(5) 0.5817(4) 0.0386(14) Uani 1 1 d . . . . .
H215 H 0.4951 0.3968 0.5487 0.046 Uiso 1 1 calc R U . . .
C216 C 0.5994(7) 0.1235(8) 0.5246(6) 0.061(2) Uani 1 1 d . . . . .
H216 H 0.5768 0.1128 0.4584 0.073 Uiso 1 1 calc R U . . .
C217 C 0.6525(7) 0.0647(7) 0.5583(6) 0.061(2) Uani 1 1 d . . . . .
H217 H 0.6801 0.0788 0.6236 0.073 Uiso 1 1 calc R U . . .
C218 C 0.6742(6) -0.0243(7) 0.5019(5) 0.0504(17) Uani 1 1 d . . . . .
C219 C 0.7184(6) -0.0852(6) 0.5489(5) 0.0451(15) Uani 1 1 d . . . . .
H219 H 0.7304 -0.0763 0.6159 0.054 Uiso 1 1 calc R U . . .
C220 C 0.7455(9) -0.1592(7) 0.4986(6) 0.065(2) Uani 1 1 d . . . . .
H220 H 0.7741 -0.2028 0.5323 0.078 Uiso 1 1 calc R U . . .
C221 C 0.6979(9) -0.1095(7) 0.3589(6) 0.065(2) Uani 1 1 d . . . . .
H221 H 0.6947 -0.1154 0.2922 0.078 Uiso 1 1 calc R U . . .
C222 C 0.6658(6) -0.0370(6) 0.4022(5) 0.0473(16) Uani 1 1 d . . . . .
H222 H 0.6376 0.0055 0.3665 0.057 Uiso 1 1 calc R U . . .
C311 C 0.6149(6) 0.7031(6) 0.8710(5) 0.0445(16) Uani 1 1 d . . . . .
H311 H 0.6792 0.7021 0.8465 0.053 Uiso 1 1 calc R U . . .
C312 C 0.6163(8) 0.7830(6) 0.9365(5) 0.054(2) Uani 1 1 d . . . . .
H312 H 0.6808 0.8361 0.9570 0.065 Uiso 0.74 1 calc R U P A 1
H31A H 0.6856 0.8302 0.9538 0.065 Uiso 0.26 1 calc R U P B 2
C314 C 0.4308(7) 0.7099(7) 0.9402(5) 0.054(2) Uani 1 1 d . . . . .
H314 H 0.3638 0.7095 0.9600 0.064 Uiso 0.74 1 calc R U P C 1
H31B H 0.3674 0.7138 0.9647 0.064 Uiso 0.26 1 calc R U P D 2
C315 C 0.4346(5) 0.6315(6) 0.8768(4) 0.0398(14) Uani 1 1 d . . . . .
H315 H 0.3705 0.5777 0.8569 0.048 Uiso 1 1 calc R U . . .
C319 C 0.6585(10) 1.0999(8) 1.1867(6) 0.068(3) Uani 1 1 d . . . . .
H319 H 0.7267 1.1029 1.1680 0.082 Uiso 0.74 1 calc R U P E 1
H31C H 0.7235 1.0954 1.1655 0.082 Uiso 0.26 1 calc R U P F 2
C320 C 0.6505(7) 1.1770(7) 1.2499(5) 0.0552(19) Uani 1 1 d . . . . .
H320 H 0.7145 1.2299 1.2726 0.066 Uiso 1 1 calc R U . . .
C321 C 0.4712(7) 1.1082(6) 1.2492(5) 0.0531(18) Uani 1 1 d . . . . .
H321 H 0.4052 1.1105 1.2697 0.064 Uiso 1 1 calc R U . . .
C322 C 0.4712(10) 1.0248(7) 1.1848(6) 0.070(3) Uani 1 1 d . . . . .
H322 H 0.4075 0.9712 1.1628 0.084 Uiso 0.74 1 calc R U P G 1
H32A H 0.4043 0.9735 1.1711 0.084 Uiso 0.26 1 calc R U P H 2
C31A C 0.5153(10) 0.7840(9) 0.9737(8) 0.038(2) Uani 0.74 1 d . . P I 1
C32A C 0.5792(11) 1.0261(11) 1.1530(8) 0.047(3) Uani 0.74 1 d . . P I 1
C36A C 0.5086(11) 0.8658(9) 1.0425(7) 0.047(2) Uani 0.74 1 d . . P I 1
H36A H 0.4389 0.8618 1.0580 0.056 Uiso 0.74 1 calc R U P I 1
C37A C 0.5866(9) 0.9432(10) 1.0847(8) 0.046(2) Uani 0.74 1 d . . P I 1
H37A H 0.6565 0.9468 1.0699 0.056 Uiso 0.74 1 calc R U P I 1
C31B C 0.557(2) 0.802(2) 0.971(2) 0.028(7) Uani 0.26 1 d . U P I 2
C32B C 0.531(3) 1.011(2) 1.151(2) 0.030(6) Uani 0.26 1 d . U P I 2
C36B C 0.579(3) 0.888(3) 1.041(2) 0.045(6) Uani 0.26 1 d . . P I 2
H36B H 0.6517 0.9289 1.0564 0.054 Uiso 0.26 1 calc R U P I 2
C37B C 0.504(2) 0.916(2) 1.0860(18) 0.039(5) Uani 0.26 1 d . . P I 2
H37B H 0.4315 0.8735 1.0757 0.047 Uiso 0.26 1 calc R U P I 2
Ga2 Ga 0.09019(8) 0.87830(8) 0.08781(7) 0.0548(3) Uani 1 1 d . . . . .
Br3 Br 0.15699(9) 1.02195(9) 0.19760(7) 0.0784(3) Uani 1 1 d . . . . .
Br4 Br 0.20315(8) 0.77597(8) 0.11029(7) 0.0678(3) Uani 1 1 d . . . . .
Br5 Br 0.09843(9) 0.92559(9) -0.06122(7) 0.0717(3) Uani 1 1 d . . . . .
Br6 Br -0.08154(9) 0.78838(9) 0.10771(10) 0.0841(4) Uani 1 1 d . . . . .
N51A N 0.868(2) 0.278(2) 0.551(2) 0.081(8) Uiso 0.5 1 d . . P J 1
C51A C 0.908(2) 0.240(2) 0.628(2) 0.070(7) Uiso 0.5 1 d . . P J 1
H51A H 0.9073 0.2727 0.6886 0.085 Uiso 0.5 1 calc R U P J 1
C52A C 0.946(3) 0.162(3) 0.624(3) 0.092(11) Uiso 0.5 1 d . . P J 1
H52A H 0.9633 0.1375 0.6815 0.111 Uiso 0.5 1 calc R U P J 1
C53A C 0.9604(18) 0.1188(18) 0.547(2) 0.068(5) Uiso 0.5 1 d . . P J 1
C54A C 0.924(2) 0.1518(19) 0.4690(19) 0.068(6) Uiso 0.5 1 d . . P J 1
H54A H 0.9233 0.1177 0.4086 0.081 Uiso 0.5 1 calc R U P J 1
C55A C 0.887(3) 0.233(2) 0.475(2) 0.069(10) Uiso 0.5 1 d . . P J 1
H55A H 0.8739 0.2593 0.4183 0.083 Uiso 0.5 1 calc R U P J 1
C56A C 0.9974(16) 0.0279(16) 0.5401(15) 0.065(4) Uiso 0.5 1 d . . P J 1
H56A H 1.0197 0.0072 0.5978 0.078 Uiso 0.5 1 calc R U P J 1
N51B N 0.8927(17) 0.2876(15) 0.5686(14) 0.055(5) Uiso 0.5 1 d . . P K 2
C51B C 0.941(2) 0.247(2) 0.637(2) 0.078(8) Uiso 0.5 1 d . . P K 2
H51B H 0.9534 0.2756 0.7018 0.094 Uiso 0.5 1 calc R U P K 2
C52B C 0.970(3) 0.163(2) 0.608(2) 0.078(9) Uiso 0.5 1 d . . P K 2
H52B H 1.0035 0.1336 0.6549 0.094 Uiso 0.5 1 calc R U P K 2
C53B C 0.9503(17) 0.1143(16) 0.5061(19) 0.060(5) Uiso 0.5 1 d . . P K 2
C54B C 0.9039(14) 0.1630(13) 0.4426(14) 0.046(4) Uiso 0.5 1 d . . P K 2
H54B H 0.8941 0.1400 0.3770 0.056 Uiso 0.5 1 calc R U P K 2
C55B C 0.871(2) 0.246(2) 0.4735(19) 0.057(7) Uiso 0.5 1 d . . P K 2
H55B H 0.8332 0.2741 0.4291 0.068 Uiso 0.5 1 calc R U P K 2
C56B C 0.9824(15) 0.0269(15) 0.4714(14) 0.063(4) Uiso 0.5 1 d . . P K 2
H56B H 0.9774 0.0091 0.4053 0.075 Uiso 0.5 1 calc R U P K 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
Ga1 Br1 2.5192(9) . ?
Ga1 Br2 2.4877(9) . ?
Ga1 N11 2.093(4) . ?
Ga1 N21 2.107(6) . ?
Ga1 N31 2.116(6) . ?
Ga1 N41 2.096(5) . ?
N11 C111 1.346(8) . ?
N11 C115 1.342(8) . ?
N12 C120 1.337(10) . ?
N12 C121 1.326(10) . ?
N21 C211 1.362(9) . ?
N21 C215 1.353(8) . ?
N22 C220 1.336(11) . ?
N22 C221 1.327(13) . ?
N31 C311 1.341(9) . ?
N31 C315 1.343(8) . ?
N32 C320 1.337(11) . ?
N32 C321 1.332(10) . ?
N41 C10 1.357(8) . ?
N41 C14 1.359(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(8) . ?
C12 C13 1.387(9) . ?
C12 C15 1.462(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(8) . ?
C14 H14 0.9500 . ?
C15 C15 1.332(13) 2_767 ?
C15 H15 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.393(8) . ?
C112 H112 0.9500 . ?
C112 C113 1.394(9) . ?
C113 C114 1.385(9) . ?
C113 C116 1.484(7) . ?
C114 H114 0.9500 . ?
C114 C115 1.390(8) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C116 C117 1.334(9) . ?
C117 H117 0.9500 . ?
C117 C118 1.475(8) . ?
C118 C119 1.395(9) . ?
C118 C122 1.391(10) . ?
C119 H119 0.9500 . ?
C119 C120 1.409(8) . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
C121 C122 1.392(9) . ?
C122 H122 0.9500 . ?
C211 H211 0.9500 . ?
C211 C212 1.374(12) . ?
C212 H212 0.9500 . ?
C212 C213 1.380(10) . ?
C213 C214 1.403(10) . ?
C213 C216 1.408(12) . ?
C214 H214 0.9500 . ?
C214 C215 1.366(10) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C216 C217 1.318(13) . ?
C217 H217 0.9500 . ?
C217 C218 1.536(12) . ?
C218 C219 1.354(11) . ?
C218 C222 1.416(11) . ?
C219 H219 0.9500 . ?
C219 C220 1.360(11) . ?
C220 H220 0.9500 . ?
C221 H221 0.9500 . ?
C221 C222 1.334(12) . ?
C222 H222 0.9500 . ?
C311 H311 0.9500 . ?
C311 C312 1.389(12) . ?
C312 H312 0.9500 . ?
C312 H31A 0.9500 . ?
C312 C31A 1.481(15) . ?
C312 C31B 1.05(3) . ?
C314 H314 0.9500 . ?
C314 H31B 0.9500 . ?
C314 C315 1.377(11) . ?
C314 C31A 1.294(16) . ?
C314 C31B 1.76(3) . ?
C315 H315 0.9500 . ?
C319 H319 0.9500 . ?
C319 H31C 0.9500 . ?
C319 C320 1.382(13) . ?
C319 C32A 1.253(18) . ?
C319 C32B 1.76(4) . ?
C320 H320 0.9500 . ?
C321 H321 0.9500 . ?
C321 C322 1.421(13) . ?
C322 H322 0.9500 . ?
C322 H32A 0.9500 . ?
C322 C32A 1.528(17) . ?
C322 C32B 1.02(3) . ?
C31A C36A 1.471(18) . ?
C32A C37A 1.482(19) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.304(17) . ?
C37A H37A 0.9500 . ?
C31B C36B 1.43(5) . ?
C32B C37B 1.48(4) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.36(4) . ?
C37B H37B 0.9500 . ?
Ga2 Br3 2.3277(15) . ?
Ga2 Br4 2.3590(14) . ?
Ga2 Br5 2.3083(14) . ?
Ga2 Br6 2.3064(15) . ?
N51A C51A 1.39(4) . ?
N51A C55A 1.29(4) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.33(5) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.27(5) . ?
C53A C54A 1.35(4) . ?
C53A C56A 1.49(3) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.36(4) . ?
C55A H55A 0.9500 . ?
C56A C56A 1.35(4) 2_756 ?
C56A H56A 0.9500 . ?
N51B C51B 1.37(4) . ?
N51B C55B 1.40(3) . ?
C51B H51B 0.9500 . ?
C51B C52B 1.39(5) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.52(4) . ?
C53B C54B 1.38(3) . ?
C53B C56B 1.47(3) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.40(3) . ?
C55B H55B 0.9500 . ?
C56B C56B 1.30(4) 2_756 ?
C56B H56B 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
Br2 Ga1 Br1 177.75(4) . . ?
N11 Ga1 Br1 88.68(14) . . ?
N11 Ga1 Br2 89.93(14) . . ?
N11 Ga1 N21 91.6(2) . . ?
N11 Ga1 N31 91.8(2) . . ?
N11 Ga1 N41 178.50(19) . . ?
N21 Ga1 Br1 89.61(14) . . ?
N21 Ga1 Br2 88.66(14) . . ?
N21 Ga1 N31 176.61(18) . . ?
N31 Ga1 Br1 90.13(15) . . ?
N31 Ga1 Br2 91.68(15) . . ?
N41 Ga1 Br1 89.89(14) . . ?
N41 Ga1 Br2 91.49(15) . . ?
N41 Ga1 N21 88.0(2) . . ?
N41 Ga1 N31 88.6(2) . . ?
C111 N11 Ga1 120.7(4) . . ?
C115 N11 Ga1 120.2(4) . . ?
C115 N11 C111 118.6(5) . . ?
C121 N12 C120 116.9(6) . . ?
C211 N21 Ga1 119.1(4) . . ?
C215 N21 Ga1 123.7(5) . . ?
C215 N21 C211 117.0(6) . . ?
C221 N22 C220 117.0(7) . . ?
C311 N31 Ga1 121.5(5) . . ?
C311 N31 C315 118.0(6) . . ?
C315 N31 Ga1 120.1(5) . . ?
C321 N32 C320 116.3(7) . . ?
C10 N41 Ga1 121.8(4) . . ?
C10 N41 C14 117.7(5) . . ?
C14 N41 Ga1 120.4(4) . . ?
N41 C10 H10 118.9 . . ?
N41 C10 C11 122.1(5) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C15 122.4(6) . . ?
C13 C12 C11 117.2(5) . . ?
C13 C12 C15 120.3(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
N41 C14 C13 122.1(6) . . ?
N41 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C12 C15 H15 117.8 . . ?
C15 C15 C12 124.3(7) 2_767 . ?
C15 C15 H15 117.8 2_767 . ?
N11 C111 H111 118.9 . . ?
N11 C111 C112 122.2(6) . . ?
C112 C111 H111 118.9 . . ?
C111 C112 H112 120.5 . . ?
C111 C112 C113 118.9(6) . . ?
C113 C112 H112 120.5 . . ?
C112 C113 C116 123.1(6) . . ?
C114 C113 C112 118.3(5) . . ?
C114 C113 C116 118.6(6) . . ?
C113 C114 H114 120.3 . . ?
C113 C114 C115 119.5(6) . . ?
C115 C114 H114 120.3 . . ?
N11 C115 C114 122.2(6) . . ?
N11 C115 H115 118.9 . . ?
C114 C115 H115 118.9 . . ?
C113 C116 H116 117.8 . . ?
C117 C116 C113 124.4(6) . . ?
C117 C116 H116 117.8 . . ?
C116 C117 H117 118.2 . . ?
C116 C117 C118 123.6(6) . . ?
C118 C117 H117 118.2 . . ?
C119 C118 C117 120.3(6) . . ?
C122 C118 C117 122.4(6) . . ?
C122 C118 C119 117.4(6) . . ?
C118 C119 H119 120.7 . . ?
C118 C119 C120 118.5(7) . . ?
C120 C119 H119 120.7 . . ?
N12 C120 C119 123.7(7) . . ?
N12 C120 H120 118.1 . . ?
C119 C120 H120 118.1 . . ?
N12 C121 H121 118.1 . . ?
N12 C121 C122 123.9(7) . . ?
C122 C121 H121 118.1 . . ?
C118 C122 C121 119.6(7) . . ?
C118 C122 H122 120.2 . . ?
C121 C122 H122 120.2 . . ?
N21 C211 H211 118.7 . . ?
N21 C211 C212 122.5(6) . . ?
C212 C211 H211 118.7 . . ?
C211 C212 H212 119.9 . . ?
C211 C212 C213 120.2(7) . . ?
C213 C212 H212 119.9 . . ?
C212 C213 C214 117.3(7) . . ?
C212 C213 C216 122.5(7) . . ?
C214 C213 C216 120.0(7) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 C213 119.8(6) . . ?
C215 C214 H214 120.1 . . ?
N21 C215 C214 123.0(6) . . ?
N21 C215 H215 118.5 . . ?
C214 C215 H215 118.5 . . ?
C213 C216 H216 116.9 . . ?
C217 C216 C213 126.3(8) . . ?
C217 C216 H216 116.9 . . ?
C216 C217 H217 116.9 . . ?
C216 C217 C218 126.1(7) . . ?
C218 C217 H217 116.9 . . ?
C219 C218 C217 119.0(7) . . ?
C219 C218 C222 117.5(7) . . ?
C222 C218 C217 122.7(7) . . ?
C218 C219 H219 120.5 . . ?
C218 C219 C220 119.0(7) . . ?
C220 C219 H219 120.5 . . ?
N22 C220 C219 123.7(8) . . ?
N22 C220 H220 118.2 . . ?
C219 C220 H220 118.2 . . ?
N22 C221 H221 118.3 . . ?
N22 C221 C222 123.3(8) . . ?
C222 C221 H221 118.3 . . ?
C218 C222 H222 120.4 . . ?
C221 C222 C218 119.2(8) . . ?
C221 C222 H222 120.4 . . ?
N31 C311 H311 119.3 . . ?
N31 C311 C312 121.3(7) . . ?
C312 C311 H311 119.3 . . ?
C311 C312 H312 120.6 . . ?
C311 C312 H31A 113.3 . . ?
C311 C312 C31A 118.8(8) . . ?
C31A C312 H312 120.6 . . ?
C31B C312 C311 133.4(19) . . ?
C31B C312 H31A 113.3 . . ?
C315 C314 H314 118.8 . . ?
C315 C314 H31B 123.7 . . ?
C315 C314 C31B 112.7(12) . . ?
C31A C314 H314 118.8 . . ?
C31A C314 C315 122.3(9) . . ?
C31B C314 H31B 123.7 . . ?
N31 C315 C314 123.2(7) . . ?
N31 C315 H315 118.4 . . ?
C314 C315 H315 118.4 . . ?
C320 C319 H319 118.8 . . ?
C320 C319 H31C 124.8 . . ?
C320 C319 C32B 110.5(12) . . ?
C32A C319 H319 118.8 . . ?
C32A C319 C320 122.4(11) . . ?
C32B C319 H31C 124.8 . . ?
N32 C320 C319 125.4(9) . . ?
N32 C320 H320 117.3 . . ?
C319 C320 H320 117.3 . . ?
N32 C321 H321 118.7 . . ?
N32 C321 C322 122.6(9) . . ?
C322 C321 H321 118.7 . . ?
C321 C322 H322 121.8 . . ?
C321 C322 H32A 114.6 . . ?
C321 C322 C32A 116.4(9) . . ?
C32A C322 H322 121.8 . . ?
C32B C322 C321 131(2) . . ?
C32B C322 H32A 114.6 . . ?
C314 C31A C312 116.4(10) . . ?
C314 C31A C36A 120.9(12) . . ?
C36A C31A C312 122.7(11) . . ?
C319 C32A C322 116.8(11) . . ?
C319 C32A C37A 123.0(12) . . ?
C37A C32A C322 120.2(11) . . ?
C31A C36A H36A 116.0 . . ?
C37A C36A C31A 128.0(15) . . ?
C37A C36A H36A 116.0 . . ?
C32A C37A H37A 116.1 . . ?
C36A C37A C32A 127.8(13) . . ?
C36A C37A H37A 116.1 . . ?
C312 C31B C314 111(2) . . ?
C312 C31B C36B 123(3) . . ?
C36B C31B C314 125(2) . . ?
C322 C32B C319 114(2) . . ?
C322 C32B C37B 117(3) . . ?
C37B C32B C319 129(3) . . ?
C31B C36B H36B 117.6 . . ?
C37B C36B C31B 125(3) . . ?
C37B C36B H36B 117.6 . . ?
C32B C37B H37B 119.2 . . ?
C36B C37B C32B 122(3) . . ?
C36B C37B H37B 119.2 . . ?
Br3 Ga2 Br4 108.23(5) . . ?
Br5 Ga2 Br3 108.17(6) . . ?
Br5 Ga2 Br4 108.32(6) . . ?
Br6 Ga2 Br3 111.51(7) . . ?
Br6 Ga2 Br4 108.12(6) . . ?
Br6 Ga2 Br5 112.37(6) . . ?
C55A N51A C51A 108(3) . . ?
N51A C51A H51A 116.7 . . ?
C52A C51A N51A 127(3) . . ?
C52A C51A H51A 116.7 . . ?
C51A C52A H52A 119.0 . . ?
C53A C52A C51A 122(3) . . ?
C53A C52A H52A 119.0 . . ?
C52A C53A C54A 115(3) . . ?
C52A C53A C56A 123(3) . . ?
C54A C53A C56A 121(3) . . ?
C53A C54A H54A 119.5 . . ?
C53A C54A C55A 121(2) . . ?
C55A C54A H54A 119.5 . . ?
N51A C55A C54A 127(3) . . ?
N51A C55A H55A 116.6 . . ?
C54A C55A H55A 116.6 . . ?
C53A C56A H56A 116.7 . . ?
C56A C56A C53A 127(3) 2_756 . ?
C56A C56A H56A 116.7 2_756 . ?
C51B N51B C55B 123(2) . . ?
N51B C51B H51B 121.6 . . ?
N51B C51B C52B 117(3) . . ?
C52B C51B H51B 121.6 . . ?
C51B C52B H52B 118.3 . . ?
C51B C52B C53B 123(3) . . ?
C53B C52B H52B 118.3 . . ?
C54B C53B C52B 115(2) . . ?
C54B C53B C56B 120(2) . . ?
C56B C53B C52B 126(2) . . ?
C53B C54B H54B 119.4 . . ?
C53B C54B C55B 121(2) . . ?
C55B C54B H54B 119.4 . . ?
N51B C55B C54B 121(2) . . ?
N51B C55B H55B 119.4 . . ?
C54B C55B H55B 119.4 . . ?
C53B C56B H56B 119.0 . . ?
C56B C56B C53B 122(3) 2_756 . ?
C56B C56B H56B 119.0 2_756 . ?

_refine_diff_density_max         1.661
_refine_diff_density_min         -2.403
_refine_diff_density_rms         0.165


_exptl_crystal_recrystallization_method Sublimation
_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_ayt67
_database_code_depnum_ccdc_archive 'CCDC 1984536'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Br6 Ga2 N2, C12 H10 N2'
_chemical_formula_sum            'C24 H20 Br6 Ga2 N4'
_chemical_formula_weight         983.34

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

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

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

_cell_length_a                   7.5187(3)
_cell_length_b                   8.8335(3)
_cell_length_c                   11.7115(5)
_cell_angle_alpha                79.201(3)
_cell_angle_beta                 84.350(3)
_cell_angle_gamma                76.670(3)
_cell_volume                     742.23(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5925
_cell_measurement_theta_min      5.1990
_cell_measurement_theta_max      74.0630

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    11.862
_shelx_estimated_absorpt_T_min   0.405
_shelx_estimated_absorpt_T_max   0.588
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            8330
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.849
_diffrn_reflns_theta_max         74.008
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2999
_reflns_number_gt                2660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0341P)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         2999
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0494
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.002
_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 0.68664(3) 0.52977(3) 1.12747(2) 0.02557(7) Uani 1 1 d . . . . .
Br2 Br 1.07796(3) 0.16018(3) 1.14503(2) 0.02717(7) Uani 1 1 d . . . . .
Br3 Br 0.60285(3) 0.12660(3) 1.08919(2) 0.02712(7) Uani 1 1 d . . . . .
Ga1 Ga 0.80468(3) 0.29179(3) 1.06594(2) 0.01880(7) Uani 1 1 d . . . . .
N1 N 0.8660(2) 0.3443(2) 0.89651(16) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.7928(3) 0.4827(3) 0.83182(19) 0.0218(4) Uani 1 1 d . . . . .
H1 H 0.7081 0.5596 0.8681 0.026 Uiso 1 1 calc R U . . .
C2 C 0.8370(3) 0.5167(3) 0.7140(2) 0.0244(4) Uani 1 1 d . . . . .
H2 H 0.7837 0.6160 0.6702 0.029 Uiso 1 1 calc R U . . .
C3 C 0.9607(3) 0.4043(3) 0.65944(19) 0.0213(4) Uani 1 1 d . . . . .
C4 C 1.0345(3) 0.2607(3) 0.7281(2) 0.0258(5) Uani 1 1 d . . . . .
H4 H 1.1179 0.1808 0.6940 0.031 Uiso 1 1 calc R U . . .
C5 C 0.9863(3) 0.2350(3) 0.8449(2) 0.0253(4) Uani 1 1 d . . . . .
H5 H 1.0391 0.1373 0.8909 0.030 Uiso 1 1 calc R U . . .
C6 C 1.0192(3) 0.4308(3) 0.5352(2) 0.0233(4) Uani 1 1 d . . . . .
H6 H 1.0892 0.3431 0.5031 0.028 Uiso 1 1 calc R U . . .
N2 N 0.7580(3) -0.0453(3) 0.5257(2) 0.0302(4) Uani 1 1 d . . . . .
C7 C 0.6416(3) -0.0033(3) 0.6142(2) 0.0294(5) Uani 1 1 d . . . . .
H7 H 0.6141 -0.0846 0.6742 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5588(3) 0.1517(3) 0.6235(2) 0.0274(5) Uani 1 1 d . . . . .
H8 H 0.4803 0.1746 0.6897 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5916(3) 0.2740(3) 0.5351(2) 0.0232(4) Uani 1 1 d . . . . .
C10 C 0.7141(3) 0.2308(3) 0.4426(2) 0.0266(5) Uani 1 1 d . . . . .
H10 H 0.7427 0.3089 0.3804 0.032 Uiso 1 1 calc R U . . .
C11 C 0.7926(3) 0.0732(3) 0.4432(2) 0.0303(5) Uani 1 1 d . . . . .
H11 H 0.8774 0.0469 0.3806 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4978(3) 0.4375(3) 0.5417(2) 0.0254(5) Uani 1 1 d . . . . .
H12 H 0.4275 0.4561 0.6117 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ga1 2.3038(3) . ?
Br2 Ga1 2.3024(3) . ?
Br3 Ga1 2.3015(3) . ?
Ga1 N1 1.9847(18) . ?
N1 C1 1.340(3) . ?
N1 C5 1.351(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(3) . ?
C3 C4 1.395(3) . ?
C3 C6 1.469(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(3) . ?
C5 H5 0.9500 . ?
C6 C6 1.328(5) 2_766 ?
C6 H6 0.9500 . ?
N2 C7 1.339(3) . ?
N2 C11 1.340(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(3) . ?
C9 C10 1.401(3) . ?
C9 C12 1.467(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C12 1.334(5) 2_666 ?
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
Br2 Ga1 Br1 113.247(14) . . ?
Br3 Ga1 Br1 114.307(14) . . ?
Br3 Ga1 Br2 110.431(14) . . ?
N1 Ga1 Br1 105.84(5) . . ?
N1 Ga1 Br2 104.96(5) . . ?
N1 Ga1 Br3 107.32(5) . . ?
C1 N1 Ga1 122.79(15) . . ?
C1 N1 C5 119.05(19) . . ?
C5 N1 Ga1 118.16(15) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(2) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C6 123.6(2) . . ?
C4 C3 C2 117.6(2) . . ?
C4 C3 C6 118.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C3 C6 H6 117.8 . . ?
C6 C6 C3 124.5(3) 2_766 . ?
C6 C6 H6 117.8 2_766 . ?
C7 N2 C11 115.9(2) . . ?
N2 C7 H7 118.0 . . ?
N2 C7 C8 124.0(2) . . ?
C8 C7 H7 118.0 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 116.7(2) . . ?
C8 C9 C12 119.9(2) . . ?
C10 C9 C12 123.4(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 H10 120.5 . . ?
N2 C11 C10 124.8(2) . . ?
N2 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
C9 C12 H12 117.1 . . ?
C12 C12 C9 125.8(3) 2_666 . ?
C12 C12 H12 117.1 2_666 . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.084


_exptl_crystal_recrystallization_method Sublimation
_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_ayt61
_database_code_depnum_ccdc_archive 'CCDC 1984541'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT110_ayt61               
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check
RESPONSE: This was checked experimentaly. Reflections with hkl, k=2n+1 really
exist. Attempt to ignore them and to refine the structure in the smaller b/2 
cell resuls in the disorder of organic cation over 2 positions with 
partial overlap.
;
_vrf_PLAT112_ayt61               
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.      b/2        100 %Fit  
RESPONSE: This was checked experimentaly. Reflections with hkl, k=2n+1 really
exist. Attempt to ignore them and to refine the structure in the smaller b/2 
cell resuls in the disorder of organic cation over 2 positions with 
partial overlap.
;
_vrf_PLAT113_ayt61               
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       Pbam Check 
RESPONSE: Attempt to refine the structure in the smaller b/2 cell 
and Pbam space group resuls in the disorder of organic cation over 
2 positions with partial overlap.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H11 N2, Br'
_chemical_formula_sum            'C12 H11 Br N2'
_chemical_formula_weight         263.14

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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   23.5470(7)
_cell_length_b                   12.0475(3)
_cell_length_c                   8.0311(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2278.30(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    2079
_cell_measurement_theta_min      3.7200
_cell_measurement_theta_max      73.4940

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    4.646
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            5941
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.754
_diffrn_reflns_theta_max         73.489
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2369
_reflns_number_gt                1575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0333P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2369
_refine_ls_number_parameters     157
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.040
_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
Br1 Br 0.40500(2) 0.2500 0.87321(5) 0.02060(13) Uani 1 2 d S T P . .
Br2 Br 0.40629(2) 0.7500 0.88724(5) 0.02278(14) Uani 1 2 d S T P . .
C11 C 0.44259(19) 0.0920(3) 0.3637(7) 0.0431(11) Uani 1 1 d . U . . .
C12 C 0.42417(19) 0.0311(3) 0.4998(6) 0.0409(10) Uani 1 1 d . . . . .
H12A H 0.4106 0.0682 0.5962 0.049 Uiso 1 1 calc R U . . .
C13 C 0.42546(17) -0.0824(3) 0.4957(5) 0.0303(8) Uani 1 1 d . . . . .
H13A H 0.4127 -0.1227 0.5903 0.036 Uiso 1 1 calc R U . . .
N1 N 0.44411(13) -0.1382(2) 0.3624(3) 0.0208(6) Uani 1 1 d . . . . .
H1 H 0.4445 -0.2112 0.3625 0.025 Uiso 0.5 1 calc R U P . .
C15 C 0.46211(19) -0.0821(3) 0.2296(5) 0.0312(8) Uani 1 1 d . . . . .
H15A H 0.4755 -0.1219 0.1353 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4618(2) 0.0332(3) 0.2257(6) 0.0442(11) Uani 1 1 d . . . . .
H16A H 0.4747 0.0715 0.1295 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4345(3) 0.2114(5) 0.4181(8) 0.0197(13) Uani 0.5 1 d . . P A -1
H17A H 0.4191 0.2309 0.5233 0.024 Uiso 0.5 1 calc R U P A -1
C18 C 0.4507(3) 0.2858(5) 0.3081(8) 0.0197(14) Uani 0.5 1 d . . P A -1
H18A H 0.4663 0.2660 0.2017 0.024 Uiso 0.5 1 d . U P B -1
C21 C 0.2348(3) 0.0920(3) 0.6982(5) 0.0475(13) Uani 1 1 d . U . . .
C22 C 0.1871(2) 0.0320(3) 0.6531(6) 0.0424(11) Uani 1 1 d . . . . .
H22A H 0.1532 0.0700 0.6229 0.051 Uiso 1 1 calc R U . . .
C23 C 0.18831(17) -0.0824(3) 0.6517(5) 0.0290(8) Uani 1 1 d . . . . .
H23A H 0.1552 -0.1223 0.6201 0.035 Uiso 1 1 calc R U . . .
N2 N 0.23533(14) -0.1385(2) 0.6941(4) 0.0224(6) Uani 1 1 d . . . . .
H2 H 0.2355 -0.2115 0.6926 0.027 Uiso 0.5 1 calc R U P . .
C25 C 0.28219(18) -0.0823(3) 0.7389(5) 0.0354(9) Uani 1 1 d . . . . .
H25A H 0.3155 -0.1220 0.7691 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2827(2) 0.0319(3) 0.7418(5) 0.0448(11) Uani 1 1 d . . . . .
H26A H 0.3162 0.0700 0.7741 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2155(3) 0.2131(5) 0.6810(8) 0.0181(12) Uani 0.5 1 d . . P C -1
H27A H 0.1779 0.2343 0.6452 0.022 Uiso 0.5 1 d . U P D -1
C28 C 0.2541(3) 0.2882(6) 0.7184(8) 0.0214(15) Uani 0.5 1 d . . P C -1
H28A H 0.2916 0.2689 0.7557 0.026 Uiso 0.5 1 d . U P E -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C12 1.387(7) . ?
C11 C16 1.391(7) . ?
C11 C17 1.515(7) . ?
C12 H12A 0.9500 . ?
C12 C13 1.367(6) . ?
C13 H13A 0.9500 . ?
C13 N1 1.338(5) . ?
N1 H1 0.8800 . ?
N1 C15 1.332(5) . ?
C15 H15A 0.9500 . ?
C15 C16 1.389(6) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C17 C18 1.315(8) . ?
C18 H18A 0.9600 . ?
C21 C22 1.385(8) . ?
C21 C26 1.384(8) . ?
C21 C27 1.534(7) . ?
C22 H22A 0.9500 . ?
C22 C23 1.379(6) . ?
C23 H23A 0.9500 . ?
C23 N2 1.341(5) . ?
N2 H2 0.8800 . ?
N2 C25 1.344(5) . ?
C25 H25A 0.9500 . ?
C25 C26 1.376(6) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9661 . ?
C27 C28 1.317(9) . ?
C28 H28A 0.9602 . ?

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
C12 C11 C16 117.4(3) . . ?
C12 C11 C17 103.7(4) . . ?
C16 C11 C17 139.0(5) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 H13A 119.0 . . ?
N1 C13 C12 121.9(4) . . ?
N1 C13 H13A 119.0 . . ?
C13 N1 H1 120.3 . . ?
C15 N1 C13 119.3(3) . . ?
C15 N1 H1 120.3 . . ?
N1 C15 H15A 119.2 . . ?
N1 C15 C16 121.6(4) . . ?
C16 C15 H15A 119.2 . . ?
C11 C16 H16A 120.2 . . ?
C15 C16 C11 119.5(4) . . ?
C15 C16 H16A 120.2 . . ?
C11 C17 H17A 122.7 . . ?
C18 C17 C11 114.6(5) . . ?
C18 C17 H17A 122.7 . . ?
C17 C18 H18A 122.7 . . ?
C22 C21 C27 103.4(5) . . ?
C26 C21 C22 117.0(3) . . ?
C26 C21 C27 139.6(5) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 H23A 119.4 . . ?
N2 C23 C22 121.3(4) . . ?
N2 C23 H23A 119.4 . . ?
C23 N2 H2 120.3 . . ?
C23 N2 C25 119.5(3) . . ?
C25 N2 H2 120.3 . . ?
N2 C25 H25A 119.5 . . ?
N2 C25 C26 121.0(5) . . ?
C26 C25 H25A 119.5 . . ?
C21 C26 H26A 119.6 . . ?
C25 C26 C21 120.8(5) . . ?
C25 C26 H26A 119.6 . . ?
C21 C27 H27A 123.3 . . ?
C28 C27 C21 115.4(6) . . ?
C28 C27 H27A 121.3 . . ?
C27 C28 H28A 122.5 . . ?

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
C13 H13A Br2 0.95 2.84 3.764(4) 164.7 1_545
N1 H1 N1 0.88 1.81 2.694(5) 179.2 7
C15 H15A Br2 0.95 3.00 3.658(4) 127.5 1_544
C23 H23A Br1 0.95 2.88 3.729(4) 149.0 2_554
N2 H2 N2 0.88 1.81 2.687(5) 178.8 7
C25 H25A Br2 0.95 2.80 3.747(4) 173.4 1_545

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.071


_exptl_crystal_recrystallization_method Sublimation
####################################################################### 
# 
# 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_ayt62
_database_code_depnum_ccdc_archive 'CCDC 1984538'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H25 Al Br2 N5, 0.5(C12 H10 N2), Al Br4'
_chemical_formula_sum            'C72 H60 Al4 Br12 N12'
_chemical_formula_weight         2160.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   11.3604(4)
_cell_length_b                   13.2572(4)
_cell_length_c                   14.1700(4)
_cell_angle_alpha                82.947(2)
_cell_angle_beta                 89.402(2)
_cell_angle_gamma                73.162(3)
_cell_volume                     2026.43(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    11901
_cell_measurement_theta_min      3.4800
_cell_measurement_theta_max      73.7990

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    7.850
_shelx_estimated_absorpt_T_min   0.548
_shelx_estimated_absorpt_T_max   0.677
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            21667
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.511
_diffrn_reflns_theta_max         73.810
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8083
_reflns_number_gt                6768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0616P)²+8.4393P] 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         8083
_refine_ls_number_parameters     480
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Br1 Br 0.35725(4) 0.56420(4) 0.88050(3) 0.01650(11) Uani 1 1 d . . . . .
Br2 Br 0.63495(4) 0.37828(4) 0.64456(3) 0.01609(11) Uani 1 1 d . . . . .
Al1 Al 0.49831(11) 0.47022(10) 0.76453(9) 0.0126(2) Uani 1 1 d . . . . .
N11 N 0.4775(3) 0.6144(3) 0.6808(3) 0.0153(7) Uani 1 1 d . . . . .
N12 N 0.3121(7) 1.1476(4) 0.1612(4) 0.0511(16) Uani 1 1 d . . . . .
N21 N 0.6471(3) 0.4882(3) 0.8342(3) 0.0149(7) Uani 1 1 d . . . . .
N31 N 0.3474(3) 0.4574(3) 0.6923(2) 0.0134(7) Uani 1 1 d . . . . .
N41 N 0.5142(3) 0.3279(3) 0.8427(2) 0.0134(7) Uani 1 1 d . . . . .
C111 C 0.3652(4) 0.6828(4) 0.6592(3) 0.0195(9) Uani 1 1 d . . . . .
H11A H 0.2971 0.6713 0.6937 0.023 Uiso 1 1 calc R U . . .
C112 C 0.3441(4) 0.7692(4) 0.5892(3) 0.0216(9) Uani 1 1 d . . . . .
H11B H 0.2627 0.8134 0.5745 0.026 Uiso 1 1 calc R U . . .
C113 C 0.4434(5) 0.7910(4) 0.5405(3) 0.0222(9) Uani 1 1 d . . . . .
C114 C 0.5606(4) 0.7243(4) 0.5692(3) 0.0215(9) Uani 1 1 d . . . . .
H11C H 0.6314 0.7390 0.5417 0.026 Uiso 1 1 calc R U . . .
C115 C 0.5741(4) 0.6373(4) 0.6372(3) 0.0174(9) Uani 1 1 d . . . . .
H11D H 0.6545 0.5920 0.6537 0.021 Uiso 1 1 calc R U . . .
C116 C 0.4293(5) 0.8768(4) 0.4628(4) 0.0256(10) Uani 1 1 d . . . . .
H11E H 0.4953 0.9070 0.4531 0.031 Uiso 1 1 calc R U . . .
C117 C 0.3308(5) 0.9165(4) 0.4040(4) 0.0278(11) Uani 1 1 d . . . . .
H11F H 0.2619 0.8903 0.4160 0.033 Uiso 1 1 calc R U . . .
C118 C 0.3225(6) 0.9980(4) 0.3222(4) 0.0325(12) Uani 1 1 d . . . . .
C119 C 0.2399(6) 1.0104(5) 0.2476(4) 0.0376(14) Uani 1 1 d . . . . .
H11G H 0.1844 0.9685 0.2504 0.045 Uiso 1 1 calc R U . . .
C120 C 0.2381(6) 1.0845(5) 0.1682(5) 0.0461(17) Uani 1 1 d . . . . .
H12A H 0.1821 1.0905 0.1171 0.055 Uiso 1 1 calc R U . . .
C121 C 0.3887(9) 1.1358(5) 0.2340(4) 0.056(2) Uani 1 1 d . . . . .
H12B H 0.4410 1.1805 0.2304 0.067 Uiso 1 1 calc R U . . .
C122 C 0.3991(7) 1.0638(5) 0.3151(4) 0.0428(16) Uani 1 1 d . . . . .
H12C H 0.4568 1.0593 0.3646 0.051 Uiso 1 1 calc R U . . .
C211 C 0.6443(4) 0.5822(4) 0.8637(3) 0.0167(8) Uani 1 1 d . . . . .
H21A H 0.5710 0.6395 0.8524 0.020 Uiso 1 1 calc R U . . .
C212 C 0.7421(4) 0.5992(4) 0.9090(3) 0.0186(9) Uani 1 1 d . . . . .
H21B H 0.7359 0.6674 0.9265 0.022 Uiso 1 1 calc R U . . .
C213 C 0.8494(4) 0.5172(4) 0.9291(3) 0.0191(9) Uani 1 1 d . . . . .
C214 C 0.8538(4) 0.4192(4) 0.8994(3) 0.0188(9) Uani 1 1 d . . . . .
H21C H 0.9255 0.3604 0.9117 0.023 Uiso 1 1 calc R U . . .
C215 C 0.7527(4) 0.4085(4) 0.8518(3) 0.0172(8) Uani 1 1 d . . . . .
H21D H 0.7580 0.3421 0.8306 0.021 Uiso 1 1 calc R U . . .
C216 C 0.9509(4) 0.5370(4) 0.9796(3) 0.0220(9) Uani 1 1 d . . . . .
H21E H 0.9464 0.6090 0.9835 0.026 Uiso 1 1 calc R U . . .
C311 C 0.3355(4) 0.4828(4) 0.5975(3) 0.0183(9) Uani 1 1 d . . . . .
H31A H 0.4033 0.4959 0.5636 0.022 Uiso 1 1 calc R U . . .
C312 C 0.2292(4) 0.4908(4) 0.5469(3) 0.0195(9) Uani 1 1 d . . . . .
H31B H 0.2239 0.5114 0.4801 0.023 Uiso 1 1 calc R U . . .
C313 C 0.1300(4) 0.4685(4) 0.5941(3) 0.0198(9) Uani 1 1 d . . . . .
C314 C 0.1452(4) 0.4362(4) 0.6922(3) 0.0206(9) Uani 1 1 d . . . . .
H31C H 0.0816 0.4167 0.7270 0.025 Uiso 1 1 calc R U . . .
C315 C 0.2531(4) 0.4330(4) 0.7381(3) 0.0170(8) Uani 1 1 d . . . . .
H31D H 0.2610 0.4127 0.8049 0.020 Uiso 1 1 calc R U . . .
C316 C 0.0143(4) 0.4779(4) 0.5446(3) 0.0225(10) Uani 1 1 d . . . . .
H31E H -0.0445 0.4505 0.5787 0.027 Uiso 1 1 calc R U . . .
C411 C 0.5376(4) 0.3129(4) 0.9375(3) 0.0162(8) Uani 1 1 d . . . . .
H41A H 0.5491 0.3702 0.9670 0.019 Uiso 1 1 calc R U . . .
C412 C 0.5455(4) 0.2181(4) 0.9935(3) 0.0165(8) Uani 1 1 d . . . . .
H41B H 0.5648 0.2104 1.0596 0.020 Uiso 1 1 calc R U . . .
C413 C 0.5252(4) 0.1339(3) 0.9530(3) 0.0150(8) Uani 1 1 d . . . . .
C414 C 0.5046(4) 0.1490(4) 0.8542(3) 0.0162(8) Uani 1 1 d . . . . .
H41C H 0.4936 0.0928 0.8230 0.019 Uiso 1 1 calc R U . . .
C415 C 0.5002(4) 0.2441(4) 0.8026(3) 0.0153(8) Uani 1 1 d . . . . .
H41D H 0.4868 0.2519 0.7357 0.018 Uiso 1 1 calc R U . . .
C416 C 0.5254(4) 0.0354(4) 1.0135(3) 0.0168(8) Uani 1 1 d . . . . .
H41E H 0.5637 0.0217 1.0749 0.020 Uiso 1 1 calc R U . . .
Br3 Br 0.18527(5) 0.20801(4) 0.90596(4) 0.02800(13) Uani 1 1 d . . . . .
Al2A Al 0.1563(3) 0.1269(3) 0.7718(3) 0.0226(6) Uani 0.5 1 d . . P A 1
Br4A Br -0.0378(5) 0.2000(5) 0.7204(3) 0.0299(7) Uani 0.5 1 d . . P A 1
Br5A Br 0.28384(11) 0.16243(12) 0.65318(8) 0.0393(3) Uani 0.5 1 d . . P A 1
Br6A Br 0.21002(14) -0.05386(10) 0.81155(12) 0.0524(4) Uani 0.5 1 d . . P A 1
Al2B Al 0.1291(4) 0.0970(4) 0.8242(4) 0.0470(11) Uani 0.5 1 d . . P A 2
Br4B Br -0.0446(6) 0.1873(6) 0.7233(4) 0.0588(18) Uani 0.5 1 d . . P A 2
Br5B Br 0.28667(14) 0.01990(19) 0.72962(16) 0.0827(8) Uani 0.5 1 d . . P A 2
Br6B Br 0.0883(3) -0.03663(18) 0.9261(2) 0.0980(8) Uani 0.5 1 d . . P A 2
C11 C 0.021(2) 0.9562(14) 0.5650(11) 0.078(5) Uiso 0.5 1 d D . P B -1
H11H H 0.0670 0.9859 0.6033 0.094 Uiso 0.5 1 calc R U P B -1
C21 C -0.0131(18) 1.0058(13) 0.4764(10) 0.062(4) Uiso 0.5 1 d D . P B -1
H21F H -0.0618 0.9819 0.4351 0.074 Uiso 0.5 1 calc R U P B -1
C12 C -0.0080(18) 0.8604(14) 0.6061(12) 0.064(5) Uiso 0.5 1 d D . P B -1
C13 C 0.0361(14) 0.8136(12) 0.6948(10) 0.051(3) Uiso 0.5 1 d D . P B -1
H13A H 0.0861 0.8449 0.7278 0.061 Uiso 0.5 1 calc R U P B -1
C14 C 0.013(3) 0.7246(18) 0.7388(18) 0.107(8) Uiso 0.5 1 d D . P B -1
H14A H 0.0480 0.6944 0.8000 0.129 Uiso 0.5 1 calc R U P B -1
N1 N -0.061(2) 0.6787(18) 0.6958(14) 0.105(7) Uiso 0.5 1 d D . P B -1
C16 C -0.1045(18) 0.7243(14) 0.6075(13) 0.064(4) Uiso 0.5 1 d D . P B -1
H16A H -0.1544 0.6932 0.5742 0.077 Uiso 0.5 1 calc R U P B -1
C17 C -0.0798(19) 0.8108(15) 0.5659(14) 0.077(5) Uiso 0.5 1 d D . P B -1
H17A H -0.1145 0.8397 0.5042 0.093 Uiso 0.5 1 calc R U P B -1
C22 C 0.0294(13) 1.0981(11) 0.4481(10) 0.050(3) Uiso 0.5 1 d D . P B -1
C23 C 0.0937(15) 1.1550(12) 0.4867(11) 0.058(4) Uiso 0.5 1 d D . P B -1
H23A H 0.1271 1.1290 0.5492 0.070 Uiso 0.5 1 calc R U P B -1
C24 C 0.1149(18) 1.2451(13) 0.4453(12) 0.074(5) Uiso 0.5 1 d D . P B -1
H24A H 0.1569 1.2794 0.4826 0.088 Uiso 0.5 1 calc R U P B -1
N2 N 0.081(2) 1.2906(16) 0.3553(13) 0.106(7) Uiso 0.5 1 d D . P B -1
C26 C 0.013(2) 1.2421(17) 0.3104(14) 0.099(7) Uiso 0.5 1 d D . P B -1
H26A H -0.0223 1.2686 0.2485 0.119 Uiso 0.5 1 calc R U P B -1
C27 C -0.001(2) 1.1530(16) 0.3604(13) 0.079(6) Uiso 0.5 1 d D . P B -1
H27A H -0.0453 1.1196 0.3238 0.095 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Al1 2.4723(13) . ?
Br2 Al1 2.4784(13) . ?
Al1 N11 2.074(4) . ?
Al1 N21 2.053(4) . ?
Al1 N31 2.065(4) . ?
Al1 N41 2.029(4) . ?
N11 C111 1.346(6) . ?
N11 C115 1.347(6) . ?
N12 C120 1.342(11) . ?
N12 C121 1.322(11) . ?
N21 C211 1.354(6) . ?
N21 C215 1.351(6) . ?
N31 C311 1.344(6) . ?
N31 C315 1.344(6) . ?
N41 C411 1.351(6) . ?
N41 C415 1.357(6) . ?
C111 H11A 0.9500 . ?
C111 C112 1.385(7) . ?
C112 H11B 0.9500 . ?
C112 C113 1.399(7) . ?
C113 C114 1.400(7) . ?
C113 C116 1.456(7) . ?
C114 H11C 0.9500 . ?
C114 C115 1.382(7) . ?
C115 H11D 0.9500 . ?
C116 H11E 0.9500 . ?
C116 C117 1.340(8) . ?
C117 H11F 0.9500 . ?
C117 C118 1.469(7) . ?
C118 C119 1.383(9) . ?
C118 C122 1.394(9) . ?
C119 H11G 0.9500 . ?
C119 C120 1.396(8) . ?
C120 H12A 0.9500 . ?
C121 H12B 0.9500 . ?
C121 C122 1.383(8) . ?
C122 H12C 0.9500 . ?
C211 H21A 0.9500 . ?
C211 C212 1.376(6) . ?
C212 H21B 0.9500 . ?
C212 C213 1.383(7) . ?
C213 C214 1.401(7) . ?
C213 C216 1.466(6) . ?
C214 H21C 0.9500 . ?
C214 C215 1.388(6) . ?
C215 H21D 0.9500 . ?
C216 C216 1.335(10) 2_767 ?
C216 H21E 0.9500 . ?
C311 H31A 0.9500 . ?
C311 C312 1.382(6) . ?
C312 H31B 0.9500 . ?
C312 C313 1.390(7) . ?
C313 C314 1.401(6) . ?
C313 C316 1.462(6) . ?
C314 H31C 0.9500 . ?
C314 C315 1.381(6) . ?
C315 H31D 0.9500 . ?
C316 C316 1.329(10) 2_566 ?
C316 H31E 0.9500 . ?
C411 H41A 0.9500 . ?
C411 C412 1.381(6) . ?
C412 H41B 0.9500 . ?
C412 C413 1.393(6) . ?
C413 C414 1.402(6) . ?
C413 C416 1.470(6) . ?
C414 H41C 0.9500 . ?
C414 C415 1.365(6) . ?
C415 H41D 0.9500 . ?
C416 C416 1.329(9) 2_657 ?
C416 H41E 0.9500 . ?
Br3 Al2A 2.366(3) . ?
Br3 Al2B 2.212(4) . ?
Al2A Br4A 2.225(6) . ?
Al2A Br5A 2.301(4) . ?
Al2A Br6A 2.294(4) . ?
Al2B Br4B 2.375(8) . ?
Al2B Br5B 2.296(5) . ?
Al2B Br6B 2.296(7) . ?
C11 H11H 0.9500 . ?
C11 C21 1.349(10) . ?
C11 C12 1.454(10) . ?
C21 H21F 0.9500 . ?
C21 C22 1.453(9) . ?
C12 C13 1.364(10) . ?
C12 C17 1.354(10) . ?
C13 H13A 0.9500 . ?
C13 C14 1.360(10) . ?
C14 H14A 0.9500 . ?
C14 N1 1.354(10) . ?
N1 C16 1.352(10) . ?
C16 H16A 0.9500 . ?
C16 C17 1.327(10) . ?
C17 H17A 0.9500 . ?
C22 C23 1.352(5) . ?
C22 C27 1.356(5) . ?
C23 H23A 0.9500 . ?
C23 C24 1.350(5) . ?
C24 H24A 0.9500 . ?
C24 N2 1.351(5) . ?
N2 C26 1.350(5) . ?
C26 H26A 0.9500 . ?
C26 C27 1.352(5) . ?
C27 H27A 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
Br1 Al1 Br2 178.31(6) . . ?
N11 Al1 Br1 89.34(11) . . ?
N11 Al1 Br2 89.72(11) . . ?
N21 Al1 Br1 90.86(11) . . ?
N21 Al1 Br2 90.54(11) . . ?
N21 Al1 N11 90.32(15) . . ?
N21 Al1 N31 178.09(16) . . ?
N31 Al1 Br1 88.74(11) . . ?
N31 Al1 Br2 89.82(11) . . ?
N31 Al1 N11 87.80(15) . . ?
N41 Al1 Br1 91.20(11) . . ?
N41 Al1 Br2 89.69(11) . . ?
N41 Al1 N11 177.74(15) . . ?
N41 Al1 N21 91.86(15) . . ?
N41 Al1 N31 90.02(15) . . ?
C111 N11 Al1 121.1(3) . . ?
C111 N11 C115 117.4(4) . . ?
C115 N11 Al1 121.0(3) . . ?
C121 N12 C120 116.3(5) . . ?
C211 N21 Al1 121.1(3) . . ?
C215 N21 Al1 122.3(3) . . ?
C215 N21 C211 116.6(4) . . ?
C311 N31 Al1 120.3(3) . . ?
C311 N31 C315 117.5(4) . . ?
C315 N31 Al1 121.9(3) . . ?
C411 N41 Al1 121.3(3) . . ?
C411 N41 C415 117.1(4) . . ?
C415 N41 Al1 121.6(3) . . ?
N11 C111 H11A 118.4 . . ?
N11 C111 C112 123.3(4) . . ?
C112 C111 H11A 118.4 . . ?
C111 C112 H11B 120.2 . . ?
C111 C112 C113 119.6(4) . . ?
C113 C112 H11B 120.2 . . ?
C112 C113 C116 123.3(5) . . ?
C114 C113 C112 116.5(4) . . ?
C114 C113 C116 120.2(4) . . ?
C113 C114 H11C 119.7 . . ?
C115 C114 C113 120.5(4) . . ?
C115 C114 H11C 119.7 . . ?
N11 C115 C114 122.5(4) . . ?
N11 C115 H11D 118.8 . . ?
C114 C115 H11D 118.8 . . ?
C113 C116 H11E 117.3 . . ?
C117 C116 C113 125.4(5) . . ?
C117 C116 H11E 117.3 . . ?
C116 C117 H11F 117.9 . . ?
C116 C117 C118 124.2(5) . . ?
C118 C117 H11F 117.9 . . ?
C119 C118 C117 120.8(6) . . ?
C119 C118 C122 117.4(5) . . ?
C122 C118 C117 121.8(6) . . ?
C118 C119 H11G 120.1 . . ?
C118 C119 C120 119.9(7) . . ?
C120 C119 H11G 120.1 . . ?
N12 C120 C119 122.7(7) . . ?
N12 C120 H12A 118.6 . . ?
C119 C120 H12A 118.6 . . ?
N12 C121 H12B 117.3 . . ?
N12 C121 C122 125.4(7) . . ?
C122 C121 H12B 117.3 . . ?
C118 C122 H12C 120.9 . . ?
C121 C122 C118 118.2(7) . . ?
C121 C122 H12C 120.9 . . ?
N21 C211 H21A 118.3 . . ?
N21 C211 C212 123.5(4) . . ?
C212 C211 H21A 118.3 . . ?
C211 C212 H21B 119.9 . . ?
C211 C212 C213 120.2(4) . . ?
C213 C212 H21B 119.9 . . ?
C212 C213 C214 117.1(4) . . ?
C212 C213 C216 118.9(4) . . ?
C214 C213 C216 124.0(4) . . ?
C213 C214 H21C 120.2 . . ?
C215 C214 C213 119.6(4) . . ?
C215 C214 H21C 120.2 . . ?
N21 C215 C214 123.0(4) . . ?
N21 C215 H21D 118.5 . . ?
C214 C215 H21D 118.5 . . ?
C213 C216 H21E 117.0 . . ?
C216 C216 C213 125.9(6) 2_767 . ?
C216 C216 H21E 117.0 2_767 . ?
N31 C311 H31A 118.5 . . ?
N31 C311 C312 122.9(4) . . ?
C312 C311 H31A 118.5 . . ?
C311 C312 H31B 120.1 . . ?
C311 C312 C313 119.8(4) . . ?
C313 C312 H31B 120.1 . . ?
C312 C313 C314 117.0(4) . . ?
C312 C313 C316 122.2(4) . . ?
C314 C313 C316 120.8(4) . . ?
C313 C314 H31C 120.2 . . ?
C315 C314 C313 119.7(4) . . ?
C315 C314 H31C 120.2 . . ?
N31 C315 C314 122.9(4) . . ?
N31 C315 H31D 118.6 . . ?
C314 C315 H31D 118.6 . . ?
C313 C316 H31E 117.7 . . ?
C316 C316 C313 124.6(6) 2_566 . ?
C316 C316 H31E 117.7 2_566 . ?
N41 C411 H41A 118.6 . . ?
N41 C411 C412 122.9(4) . . ?
C412 C411 H41A 118.6 . . ?
C411 C412 H41B 120.0 . . ?
C411 C412 C413 120.0(4) . . ?
C413 C412 H41B 120.0 . . ?
C412 C413 C414 116.7(4) . . ?
C412 C413 C416 120.0(4) . . ?
C414 C413 C416 123.2(4) . . ?
C413 C414 H41C 119.8 . . ?
C415 C414 C413 120.4(4) . . ?
C415 C414 H41C 119.8 . . ?
N41 C415 C414 122.8(4) . . ?
N41 C415 H41D 118.6 . . ?
C414 C415 H41D 118.6 . . ?
C413 C416 H41E 118.4 . . ?
C416 C416 C413 123.2(5) 2_657 . ?
C416 C416 H41E 118.4 2_657 . ?
Br4A Al2A Br3 107.43(19) . . ?
Br4A Al2A Br5A 108.50(19) . . ?
Br4A Al2A Br6A 114.4(2) . . ?
Br5A Al2A Br3 109.39(14) . . ?
Br6A Al2A Br3 109.51(15) . . ?
Br6A Al2A Br5A 107.52(14) . . ?
Br3 Al2B Br4B 111.1(3) . . ?
Br3 Al2B Br5B 109.8(2) . . ?
Br3 Al2B Br6B 110.1(2) . . ?
Br5B Al2B Br4B 107.6(3) . . ?
Br6B Al2B Br4B 110.6(3) . . ?
Br6B Al2B Br5B 107.6(2) . . ?
C21 C11 H11H 117.7 . . ?
C21 C11 C12 124.6(16) . . ?
C12 C11 H11H 117.7 . . ?
C11 C21 H21F 122.1 . . ?
C11 C21 C22 115.7(14) . . ?
C22 C21 H21F 122.1 . . ?
C13 C12 C11 119.9(13) . . ?
C17 C12 C11 126.6(16) . . ?
C17 C12 C13 113.6(15) . . ?
C12 C13 H13A 118.2 . . ?
C12 C13 C14 123.6(17) . . ?
C14 C13 H13A 118.2 . . ?
C13 C14 H14A 119.8 . . ?
N1 C14 C13 120(2) . . ?
N1 C14 H14A 119.8 . . ?
C14 N1 C16 116(2) . . ?
N1 C16 H16A 118.9 . . ?
C17 C16 N1 122.2(19) . . ?
C17 C16 H16A 118.9 . . ?
C12 C17 H17A 118.1 . . ?
C16 C17 C12 123.8(18) . . ?
C16 C17 H17A 118.1 . . ?
C23 C22 C21 138.3(14) . . ?
C23 C22 C27 102.2(15) . . ?
C27 C22 C21 119.5(13) . . ?
C22 C23 H23A 116.8 . . ?
C24 C23 C22 126.5(15) . . ?
C24 C23 H23A 116.8 . . ?
C23 C24 H24A 117.3 . . ?
C23 C24 N2 125.4(13) . . ?
N2 C24 H24A 117.3 . . ?
C26 N2 C24 113.3(9) . . ?
N2 C26 H26A 122.6 . . ?
N2 C26 C27 114.7(15) . . ?
C27 C26 H26A 122.6 . . ?
C22 C27 H27A 111.2 . . ?
C26 C27 C22 138(2) . . ?
C26 C27 H27A 111.2 . . ?

_refine_diff_density_max         2.040
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.131


_exptl_crystal_recrystallization_method Sublimation
_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_ayt63
_database_code_depnum_ccdc_archive 'CCDC 1984540'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_EXPT005_ayt63               
;
PROBLEM: Atom C613            has ADP max/min Ratio .....        4.8 prolat
RESPONSE: The reason is the partial disorder of the spacing ligand.
;
_vrf_PLAT250_ayt63               
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.9 Note  
RESPONSE: The reason is the partial disorder of the spacing ligand.
;
_vrf_PLAT410_ayt63               
;
PROBLEM: Short Intra H...H Contact   H62C   ..  H67B    .       1.84 Ang.  
RESPONSE: The reason is the partial disorder of the spacing ligand.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H70 Al4 Cl12 N14'
_chemical_formula_weight         1808.86

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.0435(2)
_cell_length_b                   28.2798(5)
_cell_length_c                   26.1130(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.9744(17)
_cell_angle_gamma                90
_cell_volume                     8759.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    16383
_cell_measurement_theta_min      3.7320
_cell_measurement_theta_max      73.9440

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             3712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    4.282
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_source_type              'microfocus SuperNova source'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            40764
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.437
_diffrn_reflns_theta_max         74.047
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17313
_reflns_number_gt                13151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0490P)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         17313
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.966
_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 0.42540(5) 0.22824(2) 0.55891(2) 0.01184(11) Uani 1 1 d . . . . .
Cl1 Cl 0.59259(4) 0.23741(2) 0.53190(2) 0.01630(9) Uani 1 1 d . . . . .
Cl2 Cl 0.25997(4) 0.21475(2) 0.58751(2) 0.01559(9) Uani 1 1 d . . . . .
N11 N 0.41182(13) 0.29982(6) 0.56943(6) 0.0131(3) Uani 1 1 d . . . . .
C111 C 0.50358(17) 0.32674(7) 0.58710(7) 0.0162(4) Uani 1 1 d . . . . .
H111 H 0.5735 0.3113 0.5988 0.019 Uiso 1 1 calc R U . . .
C112 C 0.50035(18) 0.37503(7) 0.58895(8) 0.0199(4) Uani 1 1 d . . . . .
H112 H 0.5666 0.3923 0.6024 0.024 Uiso 1 1 calc R U . . .
C113 C 0.39976(18) 0.39887(7) 0.57102(8) 0.0193(4) Uani 1 1 d . . . . .
C114 C 0.30432(18) 0.37116(7) 0.55533(8) 0.0215(4) Uani 1 1 d . . . . .
H114 H 0.2330 0.3858 0.5449 0.026 Uiso 1 1 calc R U . . .
C115 C 0.31317(17) 0.32275(7) 0.55496(7) 0.0172(4) Uani 1 1 d . . . . .
H115 H 0.2469 0.3046 0.5440 0.021 Uiso 1 1 calc R U . . .
C116 C 0.3923(2) 0.45037(8) 0.56686(9) 0.0249(5) Uani 1 1 d . . . . .
H116 H 0.3192 0.4641 0.5606 0.030 Uiso 1 1 calc R U . . .
C117 C 0.4806(2) 0.47943(8) 0.57118(8) 0.0252(5) Uani 1 1 d . . . . .
H117 H 0.5532 0.4656 0.5800 0.030 Uiso 1 1 calc R U . . .
C118 C 0.4759(2) 0.53060(8) 0.56365(8) 0.0270(5) Uani 1 1 d . . . . .
C119 C 0.5741(3) 0.55721(9) 0.57303(10) 0.0367(6) Uani 1 1 d . . . . .
H119 H 0.6445 0.5423 0.5851 0.044 Uiso 1 1 calc R U . . .
C120 C 0.5689(3) 0.60559(9) 0.56474(10) 0.0423(7) Uani 1 1 d . . . . .
H120 H 0.6374 0.6230 0.5715 0.051 Uiso 1 1 calc R U . . .
C121 C 0.3800(3) 0.60352(9) 0.53840(10) 0.0454(7) Uani 1 1 d . . . . .
H121 H 0.3112 0.6194 0.5258 0.054 Uiso 1 1 calc R U . . .
C122 C 0.3762(3) 0.55508(8) 0.54570(10) 0.0356(6) Uani 1 1 d . . . . .
H122 H 0.3064 0.5387 0.5385 0.043 Uiso 1 1 calc R U . . .
N12 N 0.4745(2) 0.62925(7) 0.54802(8) 0.0423(6) Uani 1 1 d . . . . .
N21 N 0.51006(14) 0.22295(6) 0.63382(6) 0.0152(3) Uani 1 1 d . . . . .
C211 C 0.47407(17) 0.24796(7) 0.67203(7) 0.0155(4) Uani 1 1 d . . . . .
H211 H 0.4048 0.2647 0.6638 0.019 Uiso 1 1 calc R U . . .
C212 C 0.53260(17) 0.25043(7) 0.72203(7) 0.0170(4) Uani 1 1 d . . . . .
H212 H 0.5046 0.2691 0.7472 0.020 Uiso 1 1 calc R U . . .
C213 C 0.63355(17) 0.22540(7) 0.73577(7) 0.0177(4) Uani 1 1 d . . . . .
C214 C 0.66973(18) 0.19897(7) 0.69641(8) 0.0197(4) Uani 1 1 d . . . . .
H214 H 0.7373 0.1810 0.7039 0.024 Uiso 1 1 calc R U . . .
C215 C 0.60770(17) 0.19890(7) 0.64694(7) 0.0171(4) Uani 1 1 d . . . . .
H215 H 0.6348 0.1811 0.6208 0.021 Uiso 1 1 calc R U . . .
C216 C 0.69691(18) 0.22475(8) 0.78911(7) 0.0201(4) Uani 1 1 d . . . . .
H216 H 0.7548 0.2018 0.7978 0.024 Uiso 1 1 calc R U . . .
C217 C 0.67731(16) 0.25474(7) 0.82595(7) 0.0154(4) Uani 1 1 d . . . . .
H217 H 0.6219 0.2784 0.8157 0.019 Uiso 1 1 calc R U . . .
C218 C 0.73217(15) 0.25504(7) 0.88045(7) 0.0128(4) Uani 1 1 d . . . . .
C219 C 0.69756(16) 0.28840(7) 0.91394(7) 0.0147(4) Uani 1 1 d . . . . .
H219 H 0.6368 0.3092 0.9016 0.018 Uiso 1 1 calc R U . . .
C220 C 0.75173(16) 0.29109(7) 0.96491(7) 0.0144(4) Uani 1 1 d . . . . .
H220 H 0.7265 0.3138 0.9871 0.017 Uiso 1 1 calc R U . . .
C221 C 0.87072(16) 0.22963(6) 0.95263(7) 0.0128(4) Uani 1 1 d . . . . .
H221 H 0.9311 0.2090 0.9659 0.015 Uiso 1 1 calc R U . . .
C222 C 0.81891(16) 0.22449(7) 0.90137(7) 0.0130(4) Uani 1 1 d . . . . .
H222 H 0.8424 0.2002 0.8805 0.016 Uiso 1 1 calc R U . . .
N22 N 0.83923(13) 0.26273(5) 0.98464(6) 0.0119(3) Uani 1 1 d . . . . .
N31 N 0.43661(14) 0.15704(6) 0.54546(6) 0.0156(3) Uani 1 1 d . . . . .
C311 C 0.41668(17) 0.12412(7) 0.58010(7) 0.0164(4) Uani 1 1 d . . . . .
H311 H 0.3930 0.1343 0.6112 0.020 Uiso 1 1 calc R U . . .
C312 C 0.42925(17) 0.07631(7) 0.57238(7) 0.0176(4) Uani 1 1 d . . . . .
H312 H 0.4155 0.0543 0.5981 0.021 Uiso 1 1 calc R U . . .
C313 C 0.46218(17) 0.06028(7) 0.52674(8) 0.0171(4) Uani 1 1 d . . . . .
C314 C 0.47834(17) 0.09430(7) 0.49006(7) 0.0177(4) Uani 1 1 d . . . . .
H314 H 0.4976 0.0849 0.4578 0.021 Uiso 1 1 calc R U . . .
C315 C 0.46638(18) 0.14133(7) 0.50071(7) 0.0183(4) Uani 1 1 d . . . . .
H315 H 0.4796 0.1640 0.4755 0.022 Uiso 1 1 calc R U . . .
C316 C 0.48085(18) 0.00975(7) 0.52001(8) 0.0189(4) Uani 1 1 d . . . . .
H316 H 0.4643 -0.0109 0.5464 0.023 Uiso 1 1 calc R U . . .
Al2 Al 0.73749(5) 0.24562(2) 0.36376(2) 0.01189(11) Uani 1 1 d . . . . .
Cl3 Cl 0.56728(4) 0.24269(2) 0.38798(2) 0.01730(9) Uani 1 1 d . . . . .
Cl4 Cl 0.90861(4) 0.24650(2) 0.33859(2) 0.02215(10) Uani 1 1 d . . . . .
N41 N 0.72030(13) 0.31808(6) 0.35152(6) 0.0150(3) Uani 1 1 d . . . . .
C411 C 0.80938(18) 0.34694(7) 0.36415(8) 0.0197(4) Uani 1 1 d . . . . .
H411 H 0.8798 0.3335 0.3792 0.024 Uiso 1 1 calc R U . . .
C412 C 0.80355(18) 0.39520(8) 0.35638(8) 0.0230(4) Uani 1 1 d . . . . .
H412 H 0.8687 0.4142 0.3666 0.028 Uiso 1 1 calc R U . . .
C413 C 0.70207(18) 0.41624(7) 0.33351(8) 0.0204(4) Uani 1 1 d . . . . .
C414 C 0.60966(18) 0.38622(7) 0.32005(8) 0.0198(4) Uani 1 1 d . . . . .
H414 H 0.5388 0.3987 0.3042 0.024 Uiso 1 1 calc R U . . .
C415 C 0.62145(17) 0.33840(7) 0.32978(8) 0.0176(4) Uani 1 1 d . . . . .
H415 H 0.5571 0.3187 0.3208 0.021 Uiso 1 1 calc R U . . .
C416 C 0.69968(19) 0.46739(8) 0.32421(9) 0.0235(4) Uani 1 1 d . . . . .
H416 H 0.7699 0.4835 0.3316 0.028 Uiso 1 1 calc R U . . .
C417 C 0.60927(19) 0.49374(7) 0.30647(8) 0.0220(4) Uani 1 1 d . . . . .
H417 H 0.5383 0.4782 0.2992 0.026 Uiso 1 1 calc R U . . .
C418 C 0.61149(19) 0.54502(7) 0.29738(8) 0.0216(4) Uani 1 1 d . . . . .
C419 C 0.7095(2) 0.57208(9) 0.30726(11) 0.0348(6) Uani 1 1 d . . . . .
H419 H 0.7795 0.5576 0.3210 0.042 Uiso 1 1 calc R U . . .
C420 C 0.7047(2) 0.62012(9) 0.29703(11) 0.0342(6) Uani 1 1 d . . . . .
H420 H 0.7730 0.6376 0.3040 0.041 Uiso 1 1 calc R U . . .
C421 C 0.5169(2) 0.61740(8) 0.26922(10) 0.0306(5) Uani 1 1 d . . . . .
H421 H 0.4481 0.6329 0.2558 0.037 Uiso 1 1 calc R U . . .
C422 C 0.5127(2) 0.56924(8) 0.27830(9) 0.0262(5) Uani 1 1 d . . . . .
H422 H 0.4428 0.5529 0.2715 0.031 Uiso 1 1 calc R U . . .
N42 N 0.61030(17) 0.64354(7) 0.27800(8) 0.0305(4) Uani 1 1 d . . . . .
N51 N 0.75573(13) 0.17393(6) 0.37981(6) 0.0144(3) Uani 1 1 d . . . . .
C511 C 0.73174(17) 0.15655(7) 0.42513(7) 0.0161(4) Uani 1 1 d . . . . .
H511 H 0.6982 0.1771 0.4469 0.019 Uiso 1 1 calc R U . . .
C512 C 0.75362(17) 0.11065(7) 0.44101(8) 0.0176(4) Uani 1 1 d . . . . .
H512 H 0.7366 0.1003 0.4734 0.021 Uiso 1 1 calc R U . . .
C513 C 0.80090(17) 0.07916(7) 0.40954(8) 0.0178(4) Uani 1 1 d . . . . .
C514 C 0.82108(17) 0.09661(7) 0.36159(8) 0.0191(4) Uani 1 1 d . . . . .
H514 H 0.8496 0.0762 0.3380 0.023 Uiso 1 1 calc R U . . .
C515 C 0.79937(17) 0.14346(7) 0.34875(7) 0.0168(4) Uani 1 1 d . . . . .
H515 H 0.8159 0.1548 0.3166 0.020 Uiso 1 1 calc R U . . .
C516 C 0.83317(17) 0.03050(7) 0.42490(8) 0.0202(4) Uani 1 1 d . . . . .
H516 H 0.8600 0.0109 0.4001 0.024 Uiso 1 1 calc R U . . .
C517 C 0.82743(18) 0.01160(7) 0.47164(8) 0.0212(4) Uani 1 1 d . . . . .
H517 H 0.7955 0.0305 0.4954 0.025 Uiso 1 1 calc R U . . .
C518 C 0.86648(18) -0.03589(7) 0.48899(8) 0.0204(4) Uani 1 1 d . . . . .
C519 C 0.85706(18) -0.05045(8) 0.53914(8) 0.0233(4) Uani 1 1 d . . . . .
H519 H 0.8240 -0.0303 0.5614 0.028 Uiso 1 1 calc R U . . .
C520 C 0.8966(2) -0.09473(8) 0.55596(9) 0.0253(5) Uani 1 1 d . . . . .
H520 H 0.8904 -0.1038 0.5904 0.030 Uiso 1 1 calc R U . . .
C521 C 0.9516(2) -0.11131(8) 0.47915(9) 0.0263(5) Uani 1 1 d . . . . .
H521 H 0.9848 -0.1324 0.4578 0.032 Uiso 1 1 calc R U . . .
C522 C 0.9151(2) -0.06773(8) 0.45868(9) 0.0249(5) Uani 1 1 d . . . . .
H522 H 0.9231 -0.0596 0.4242 0.030 Uiso 1 1 calc R U . . .
N52 N 0.94309(16) -0.12560(6) 0.52716(7) 0.0249(4) Uani 1 1 d . . . . .
N61 N 0.81660(15) 0.25828(6) 0.43892(6) 0.0182(4) Uani 1 1 d . . . . .
C611 C 0.7723(2) 0.28764(7) 0.47074(8) 0.0237(5) Uani 1 1 d . . . . .
H61B H 0.7034 0.3033 0.4578 0.028 Uiso 1 1 calc R U . . .
C612 C 0.8241(3) 0.29569(9) 0.52168(9) 0.0401(7) Uani 1 1 d . . . . .
H61C H 0.7923 0.3177 0.5425 0.048 Uiso 1 1 calc R U . . .
C613 C 0.9223(3) 0.27176(11) 0.54230(10) 0.0524(10) Uani 1 1 d . U . . .
C614 C 0.9672(2) 0.24162(10) 0.50872(11) 0.0450(8) Uani 1 1 d . . . . .
H61D H 1.0352 0.2250 0.5209 0.054 Uiso 1 1 calc R U . . .
C615 C 0.9140(2) 0.23580(8) 0.45841(9) 0.0283(5) Uani 1 1 d . . . . .
H61E H 0.9466 0.2152 0.4364 0.034 Uiso 1 1 calc R U . . .
C66A C 0.9967(3) 0.26697(15) 0.59383(15) 0.0202(7) Uani 0.6 1 d . . P A 1
H66A H 1.0641 0.2489 0.5969 0.024 Uiso 0.6 1 calc R U P A 1
C67A C 0.9699(3) 0.28755(13) 0.63521(16) 0.0204(7) Uani 0.6 1 d . . P A 1
H67A H 0.9072 0.3083 0.6336 0.024 Uiso 0.6 1 calc R U P A 1
C66B C 0.9437(4) 0.28887(19) 0.6005(2) 0.0146(9) Uani 0.4 1 d . . P A 2
H66B H 0.9079 0.3150 0.6137 0.018 Uiso 0.4 1 calc R U P A 2
C67B C 1.0198(4) 0.26090(19) 0.6282(2) 0.0165(10) Uani 0.4 1 d . . P A 2
H67B H 1.0536 0.2348 0.6139 0.020 Uiso 0.4 1 calc R U P A 2
C618 C 1.0480(3) 0.27531(14) 0.68628(10) 0.0605(11) Uani 1 1 d . U . . .
C619 C 1.0206(3) 0.30267(11) 0.72563(11) 0.0490(9) Uani 1 1 d . . . . .
H61A H 0.9619 0.3254 0.7183 0.059 Uiso 1 1 calc R U . . .
C620 C 1.07823(19) 0.29733(8) 0.77579(9) 0.0258(5) Uani 1 1 d . . . . .
H62A H 1.0567 0.3163 0.8024 0.031 Uiso 1 1 calc R U . . .
C621 C 1.1931(2) 0.24005(9) 0.75039(8) 0.0276(5) Uani 1 1 d . . . . .
H62B H 1.2541 0.2184 0.7582 0.033 Uiso 1 1 calc R U . . .
C622 C 1.1358(3) 0.24385(13) 0.69956(10) 0.0571(11) Uani 1 1 d . . . . .
H62C H 1.1576 0.2244 0.6734 0.068 Uiso 1 1 calc R U . . .
N62 N 1.16377(14) 0.26638(6) 0.78867(6) 0.0160(3) Uani 1 1 d . . . . .
N71 N 0.30830(18) 0.13797(8) 0.73194(8) 0.0347(5) Uani 1 1 d . . . . .
C711 C 0.4202(2) 0.13813(9) 0.74831(10) 0.0344(6) Uani 1 1 d . . . . .
H711 H 0.4530 0.1650 0.7670 0.041 Uiso 1 1 calc R U . . .
C712 C 0.4901(2) 0.10158(9) 0.73957(9) 0.0311(5) Uani 1 1 d . . . . .
H712 H 0.5690 0.1039 0.7515 0.037 Uiso 1 1 calc R U . . .
C713 C 0.44546(19) 0.06146(8) 0.71341(8) 0.0254(5) Uani 1 1 d . . . . .
C714 C 0.3286(2) 0.06042(9) 0.69751(9) 0.0312(5) Uani 1 1 d . . . . .
H714 H 0.2930 0.0334 0.6803 0.037 Uiso 1 1 calc R U . . .
C715 C 0.2652(2) 0.09928(10) 0.70709(10) 0.0360(6) Uani 1 1 d . . . . .
H715 H 0.1861 0.0982 0.6952 0.043 Uiso 1 1 calc R U . . .
C716 C 0.5237(2) 0.02389(9) 0.70357(9) 0.0275(5) Uani 1 1 d . . . . .
H716 H 0.6018 0.0305 0.7132 0.033 Uiso 1 1 calc R U . . .
C717 C 0.4970(2) -0.01816(8) 0.68272(9) 0.0276(5) Uani 1 1 d . . . . .
H717 H 0.4194 -0.0258 0.6730 0.033 Uiso 1 1 calc R U . . .
C718 C 0.58059(19) -0.05385(8) 0.67364(8) 0.0246(5) Uani 1 1 d . . . . .
C719 C 0.6961(2) -0.04507(8) 0.68001(9) 0.0284(5) Uani 1 1 d . . . . .
H719 H 0.7249 -0.0147 0.6904 0.034 Uiso 1 1 calc R U . . .
C720 C 0.7681(2) -0.08085(9) 0.67107(9) 0.0292(5) Uani 1 1 d . . . . .
H720 H 0.8464 -0.0738 0.6756 0.035 Uiso 1 1 calc R U . . .
C721 C 0.6251(2) -0.13289(8) 0.65028(9) 0.0276(5) Uani 1 1 d . . . . .
H721 H 0.5987 -0.1636 0.6397 0.033 Uiso 1 1 calc R U . . .
C722 C 0.5463(2) -0.09936(8) 0.65821(8) 0.0261(5) Uani 1 1 d . . . . .
H722 H 0.4686 -0.1074 0.6531 0.031 Uiso 1 1 calc R U . . .
N72 N 0.73540(17) -0.12495(7) 0.65642(7) 0.0276(4) Uani 1 1 d . . . . .
N81 N 0.1104(2) 0.36956(10) 0.40731(14) 0.0683(10) Uani 1 1 d . . . . .
C811 C 0.0624(3) 0.36011(13) 0.44867(17) 0.0706(13) Uani 1 1 d . . . . .
H811 H 0.0539 0.3278 0.4574 0.085 Uiso 1 1 calc R U . . .
C812 C 0.0243(3) 0.39392(12) 0.47960(15) 0.0598(10) Uani 1 1 d . . . . .
H812 H -0.0102 0.3848 0.5081 0.072 Uiso 1 1 calc R U . . .
C813 C 0.0372(3) 0.44148(12) 0.46838(14) 0.0550(9) Uani 1 1 d . . . . .
C814 C 0.0870(3) 0.45172(12) 0.42511(15) 0.0601(10) Uani 1 1 d . . . . .
H814 H 0.0969 0.4837 0.4156 0.072 Uiso 1 1 calc R U . . .
C815 C 0.1217(3) 0.41566(13) 0.39636(17) 0.0656(10) Uani 1 1 d . . . . .
H815 H 0.1553 0.4237 0.3672 0.079 Uiso 1 1 calc R U . . .
C816 C -0.0026(3) 0.47670(13) 0.50264(15) 0.0605(10) Uani 1 1 d . . . . .
H816 H -0.0349 0.4651 0.5309 0.073 Uiso 1 1 calc R U . . .
Al3 Al 0.82552(6) 0.42571(2) 0.66187(3) 0.02673(14) Uani 1 1 d . . . . .
Cl5 Cl 1.00175(6) 0.42830(3) 0.68973(3) 0.05002(18) Uani 1 1 d . . . . .
Cl6 Cl 0.79694(6) 0.41864(2) 0.57884(2) 0.03818(14) Uani 1 1 d . . . . .
Cl7 Cl 0.74695(6) 0.48930(2) 0.68053(3) 0.03805(14) Uani 1 1 d . . . . .
Cl8 Cl 0.75207(5) 0.36569(2) 0.69228(2) 0.03401(13) Uani 1 1 d . . . . .
Al4 Al 0.87657(5) 0.08073(2) 0.66319(3) 0.02202(13) Uani 1 1 d . . . . .
Cl9 Cl 0.98804(5) 0.02119(2) 0.66705(2) 0.03044(12) Uani 1 1 d . . . . .
Cl10 Cl 0.96240(5) 0.14418(2) 0.65057(3) 0.03645(14) Uani 1 1 d . . . . .
Cl11 Cl 0.81892(4) 0.08523(2) 0.73619(2) 0.02698(11) Uani 1 1 d . . . . .
Cl12 Cl 0.73706(5) 0.07045(2) 0.60145(2) 0.03888(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 Cl1 2.2607(7) . ?
Al1 Cl2 2.2779(7) . ?
Al1 N11 2.0530(17) . ?
Al1 N21 2.0488(16) . ?
Al1 N22 2.0508(16) 4_565 ?
Al1 N31 2.0526(17) . ?
N11 C111 1.355(3) . ?
N11 C115 1.349(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.367(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.394(3) . ?
C113 C114 1.393(3) . ?
C113 C116 1.462(3) . ?
C114 H114 0.9500 . ?
C114 C115 1.373(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C116 C117 1.333(3) . ?
C117 H117 0.9500 . ?
C117 C118 1.460(3) . ?
C118 C119 1.387(4) . ?
C118 C122 1.395(4) . ?
C119 H119 0.9500 . ?
C119 C120 1.385(4) . ?
C120 H120 0.9500 . ?
C120 N12 1.326(4) . ?
C121 H121 0.9500 . ?
C121 C122 1.385(4) . ?
C121 N12 1.338(4) . ?
C122 H122 0.9500 . ?
N21 C211 1.354(2) . ?
N21 C215 1.350(3) . ?
C211 H211 0.9500 . ?
C211 C212 1.374(3) . ?
C212 H212 0.9500 . ?
C212 C213 1.399(3) . ?
C213 C214 1.400(3) . ?
C213 C216 1.468(3) . ?
C214 H214 0.9500 . ?
C214 C215 1.376(3) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C216 C217 1.334(3) . ?
C217 H217 0.9500 . ?
C217 C218 1.461(3) . ?
C218 C219 1.398(3) . ?
C218 C222 1.392(3) . ?
C219 H219 0.9500 . ?
C219 C220 1.379(3) . ?
C220 H220 0.9500 . ?
C220 N22 1.353(2) . ?
C221 H221 0.9500 . ?
C221 C222 1.383(3) . ?
C221 N22 1.352(2) . ?
C222 H222 0.9500 . ?
N22 Al1 2.0508(16) 4_666 ?
N31 C311 1.348(3) . ?
N31 C315 1.355(2) . ?
C311 H311 0.9500 . ?
C311 C312 1.379(3) . ?
C312 H312 0.9500 . ?
C312 C313 1.395(3) . ?
C313 C314 1.395(3) . ?
C313 C316 1.462(3) . ?
C314 H314 0.9500 . ?
C314 C315 1.372(3) . ?
C315 H315 0.9500 . ?
C316 C316 1.333(4) 3_656 ?
C316 H316 0.9500 . ?
Al2 Cl3 2.2491(7) . ?
Al2 Cl4 2.2692(7) . ?
Al2 N41 2.0787(17) . ?
Al2 N51 2.0744(17) . ?
Al2 N61 2.0592(16) . ?
Al2 N62 2.0359(16) 4_565 ?
N41 C411 1.343(3) . ?
N41 C415 1.355(3) . ?
C411 H411 0.9500 . ?
C411 C412 1.380(3) . ?
C412 H412 0.9500 . ?
C412 C413 1.397(3) . ?
C413 C414 1.396(3) . ?
C413 C416 1.466(3) . ?
C414 H414 0.9500 . ?
C414 C415 1.379(3) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C416 C417 1.334(3) . ?
C417 H417 0.9500 . ?
C417 C418 1.470(3) . ?
C418 C419 1.393(3) . ?
C418 C422 1.388(3) . ?
C419 H419 0.9500 . ?
C419 C420 1.384(3) . ?
C420 H420 0.9500 . ?
C420 N42 1.335(3) . ?
C421 H421 0.9500 . ?
C421 C422 1.385(3) . ?
C421 N42 1.333(3) . ?
C422 H422 0.9500 . ?
N51 C511 1.358(2) . ?
N51 C515 1.350(3) . ?
C511 H511 0.9500 . ?
C511 C512 1.374(3) . ?
C512 H512 0.9500 . ?
C512 C513 1.398(3) . ?
C513 C514 1.406(3) . ?
C513 C516 1.467(3) . ?
C514 H514 0.9500 . ?
C514 C515 1.380(3) . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
C516 C517 1.345(3) . ?
C517 H517 0.9500 . ?
C517 C518 1.468(3) . ?
C518 C519 1.396(3) . ?
C518 C522 1.393(3) . ?
C519 H519 0.9500 . ?
C519 C520 1.384(3) . ?
C520 H520 0.9500 . ?
C520 N52 1.337(3) . ?
C521 H521 0.9500 . ?
C521 C522 1.385(3) . ?
C521 N52 1.338(3) . ?
C522 H522 0.9500 . ?
N61 C611 1.348(3) . ?
N61 C615 1.353(3) . ?
C611 H61B 0.9500 . ?
C611 C612 1.387(3) . ?
C612 H61C 0.9500 . ?
C612 C613 1.387(5) . ?
C613 C614 1.397(5) . ?
C613 C66A 1.488(4) . ?
C613 C66B 1.572(6) . ?
C614 H61D 0.9500 . ?
C614 C615 1.368(3) . ?
C615 H61E 0.9500 . ?
C66A H66A 0.9500 . ?
C66A C67A 1.316(5) . ?
C67A H67A 0.9500 . ?
C67A C618 1.533(5) . ?
C66B H66B 0.9500 . ?
C66B C67B 1.327(8) . ?
C67B H67B 0.9500 . ?
C67B C618 1.551(6) . ?
C618 C619 1.371(5) . ?
C618 C622 1.379(6) . ?
C619 H61A 0.9500 . ?
C619 C620 1.380(3) . ?
C620 H62A 0.9500 . ?
C620 N62 1.349(3) . ?
C621 H62B 0.9500 . ?
C621 C622 1.390(4) . ?
C621 N62 1.342(3) . ?
C622 H62C 0.9500 . ?
N62 Al2 2.0359(16) 4_666 ?
N71 C711 1.341(3) . ?
N71 C715 1.331(4) . ?
C711 H711 0.9500 . ?
C711 C712 1.377(4) . ?
C712 H712 0.9500 . ?
C712 C713 1.384(4) . ?
C713 C714 1.397(3) . ?
C713 C716 1.472(3) . ?
C714 H714 0.9500 . ?
C714 C715 1.385(4) . ?
C715 H715 0.9500 . ?
C716 H716 0.9500 . ?
C716 C717 1.324(3) . ?
C717 H717 0.9500 . ?
C717 C718 1.473(3) . ?
C718 C719 1.394(3) . ?
C718 C722 1.390(3) . ?
C719 H719 0.9500 . ?
C719 C720 1.379(3) . ?
C720 H720 0.9500 . ?
C720 N72 1.343(3) . ?
C721 H721 0.9500 . ?
C721 C722 1.382(3) . ?
C721 N72 1.329(3) . ?
C722 H722 0.9500 . ?
N81 C811 1.338(6) . ?
N81 C815 1.346(5) . ?
C811 H811 0.9500 . ?
C811 C812 1.380(6) . ?
C812 H812 0.9500 . ?
C812 C813 1.391(5) . ?
C813 C814 1.399(5) . ?
C813 C816 1.473(6) . ?
C814 H814 0.9500 . ?
C814 C815 1.373(6) . ?
C815 H815 0.9500 . ?
C816 C816 1.328(7) 3_566 ?
C816 H816 0.9500 . ?
Al3 Cl5 2.1223(9) . ?
Al3 Cl6 2.1449(9) . ?
Al3 Cl7 2.1275(9) . ?
Al3 Cl8 2.1302(9) . ?
Al4 Cl9 2.1449(8) . ?
Al4 Cl10 2.1249(9) . ?
Al4 Cl11 2.1426(8) . ?
Al4 Cl12 2.1373(8) . ?

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 Al1 Cl2 176.75(3) . . ?
N11 Al1 Cl1 91.41(5) . . ?
N11 Al1 Cl2 91.54(5) . . ?
N21 Al1 Cl1 89.05(5) . . ?
N21 Al1 Cl2 89.63(5) . . ?
N21 Al1 N11 88.99(6) . . ?
N21 Al1 N22 176.96(7) . 4_565 ?
N21 Al1 N31 93.16(7) . . ?
N22 Al1 Cl1 91.31(5) 4_565 . ?
N22 Al1 Cl2 90.16(5) 4_565 . ?
N22 Al1 N11 87.99(6) 4_565 . ?
N22 Al1 N31 89.87(6) 4_565 . ?
N31 Al1 Cl1 88.31(5) . . ?
N31 Al1 Cl2 88.79(5) . . ?
N31 Al1 N11 177.83(7) . . ?
C111 N11 Al1 121.35(13) . . ?
C115 N11 Al1 121.55(13) . . ?
C115 N11 C111 116.87(17) . . ?
N11 C111 H111 118.4 . . ?
N11 C111 C112 123.13(18) . . ?
C112 C111 H111 118.4 . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C113 119.96(19) . . ?
C113 C112 H112 120.0 . . ?
C112 C113 C116 123.0(2) . . ?
C114 C113 C112 116.85(19) . . ?
C114 C113 C116 120.09(19) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 C113 120.11(19) . . ?
C115 C114 H114 119.9 . . ?
N11 C115 C114 122.89(19) . . ?
N11 C115 H115 118.6 . . ?
C114 C115 H115 118.6 . . ?
C113 C116 H116 117.6 . . ?
C117 C116 C113 124.8(2) . . ?
C117 C116 H116 117.6 . . ?
C116 C117 H117 117.0 . . ?
C116 C117 C118 126.0(2) . . ?
C118 C117 H117 117.0 . . ?
C119 C118 C117 120.1(2) . . ?
C119 C118 C122 116.6(2) . . ?
C122 C118 C117 123.2(2) . . ?
C118 C119 H119 120.2 . . ?
C120 C119 C118 119.6(3) . . ?
C120 C119 H119 120.2 . . ?
C119 C120 H120 117.9 . . ?
N12 C120 C119 124.3(3) . . ?
N12 C120 H120 117.9 . . ?
C122 C121 H121 118.0 . . ?
N12 C121 H121 118.0 . . ?
N12 C121 C122 124.0(3) . . ?
C118 C122 H122 120.3 . . ?
C121 C122 C118 119.3(3) . . ?
C121 C122 H122 120.3 . . ?
C120 N12 C121 116.1(2) . . ?
C211 N21 Al1 119.70(13) . . ?
C215 N21 Al1 123.14(13) . . ?
C215 N21 C211 116.87(16) . . ?
N21 C211 H211 118.3 . . ?
N21 C211 C212 123.35(18) . . ?
C212 C211 H211 118.3 . . ?
C211 C212 H212 120.1 . . ?
C211 C212 C213 119.88(18) . . ?
C213 C212 H212 120.1 . . ?
C212 C213 C214 116.68(17) . . ?
C212 C213 C216 122.39(18) . . ?
C214 C213 C216 120.88(18) . . ?
C213 C214 H214 119.9 . . ?
C215 C214 C213 120.17(19) . . ?
C215 C214 H214 119.9 . . ?
N21 C215 C214 123.03(18) . . ?
N21 C215 H215 118.5 . . ?
C214 C215 H215 118.5 . . ?
C213 C216 H216 118.4 . . ?
C217 C216 C213 123.27(18) . . ?
C217 C216 H216 118.4 . . ?
C216 C217 H217 116.6 . . ?
C216 C217 C218 126.82(18) . . ?
C218 C217 H217 116.6 . . ?
C219 C218 C217 118.66(17) . . ?
C222 C218 C217 124.08(17) . . ?
C222 C218 C219 117.25(16) . . ?
C218 C219 H219 120.1 . . ?
C220 C219 C218 119.89(17) . . ?
C220 C219 H219 120.1 . . ?
C219 C220 H220 118.6 . . ?
N22 C220 C219 122.81(18) . . ?
N22 C220 H220 118.6 . . ?
C222 C221 H221 118.5 . . ?
N22 C221 H221 118.5 . . ?
N22 C221 C222 122.91(17) . . ?
C218 C222 H222 120.1 . . ?
C221 C222 C218 119.78(17) . . ?
C221 C222 H222 120.1 . . ?
C220 N22 Al1 121.30(12) . 4_666 ?
C221 N22 Al1 121.38(12) . 4_666 ?
C221 N22 C220 117.26(15) . . ?
C311 N31 Al1 122.55(13) . . ?
C311 N31 C315 117.17(17) . . ?
C315 N31 Al1 120.27(13) . . ?
N31 C311 H311 118.6 . . ?
N31 C311 C312 122.82(18) . . ?
C312 C311 H311 118.6 . . ?
C311 C312 H312 120.1 . . ?
C311 C312 C313 119.86(19) . . ?
C313 C312 H312 120.1 . . ?
C312 C313 C316 119.51(19) . . ?
C314 C313 C312 117.18(18) . . ?
C314 C313 C316 123.29(18) . . ?
C313 C314 H314 120.1 . . ?
C315 C314 C313 119.83(18) . . ?
C315 C314 H314 120.1 . . ?
N31 C315 C314 123.05(19) . . ?
N31 C315 H315 118.5 . . ?
C314 C315 H315 118.5 . . ?
C313 C316 H316 117.3 . . ?
C316 C316 C313 125.4(3) 3_656 . ?
C316 C316 H316 117.3 3_656 . ?
Cl3 Al2 Cl4 178.44(3) . . ?
N41 Al2 Cl3 90.47(5) . . ?
N41 Al2 Cl4 90.91(5) . . ?
N51 Al2 Cl3 88.68(5) . . ?
N51 Al2 Cl4 89.97(5) . . ?
N51 Al2 N41 177.23(7) . . ?
N61 Al2 Cl3 91.84(6) . . ?
N61 Al2 Cl4 88.89(6) . . ?
N61 Al2 N41 89.58(7) . . ?
N61 Al2 N51 87.82(7) . . ?
N62 Al2 Cl3 89.89(5) 4_565 . ?
N62 Al2 Cl4 89.39(5) 4_565 . ?
N62 Al2 N41 90.06(7) 4_565 . ?
N62 Al2 N51 92.57(7) 4_565 . ?
N62 Al2 N61 178.24(8) 4_565 . ?
C411 N41 Al2 120.48(13) . . ?
C411 N41 C415 116.87(17) . . ?
C415 N41 Al2 122.63(13) . . ?
N41 C411 H411 118.4 . . ?
N41 C411 C412 123.15(19) . . ?
C412 C411 H411 118.4 . . ?
C411 C412 H412 119.9 . . ?
C411 C412 C413 120.18(19) . . ?
C413 C412 H412 119.9 . . ?
C412 C413 C416 118.80(19) . . ?
C414 C413 C412 116.67(19) . . ?
C414 C413 C416 124.51(19) . . ?
C413 C414 H414 120.1 . . ?
C415 C414 C413 119.88(19) . . ?
C415 C414 H414 120.1 . . ?
N41 C415 C414 123.23(19) . . ?
N41 C415 H415 118.4 . . ?
C414 C415 H415 118.4 . . ?
C413 C416 H416 116.6 . . ?
C417 C416 C413 126.9(2) . . ?
C417 C416 H416 116.6 . . ?
C416 C417 H417 117.6 . . ?
C416 C417 C418 124.8(2) . . ?
C418 C417 H417 117.6 . . ?
C419 C418 C417 123.4(2) . . ?
C422 C418 C417 120.4(2) . . ?
C422 C418 C419 116.2(2) . . ?
C418 C419 H419 120.1 . . ?
C420 C419 C418 119.8(2) . . ?
C420 C419 H419 120.1 . . ?
C419 C420 H420 117.8 . . ?
N42 C420 C419 124.3(2) . . ?
N42 C420 H420 117.8 . . ?
C422 C421 H421 117.6 . . ?
N42 C421 H421 117.6 . . ?
N42 C421 C422 124.8(2) . . ?
C418 C422 H422 120.2 . . ?
C421 C422 C418 119.5(2) . . ?
C421 C422 H422 120.2 . . ?
C421 N42 C420 115.3(2) . . ?
C511 N51 Al2 119.91(13) . . ?
C515 N51 Al2 122.74(13) . . ?
C515 N51 C511 117.14(17) . . ?
N51 C511 H511 118.4 . . ?
N51 C511 C512 123.10(19) . . ?
C512 C511 H511 118.4 . . ?
C511 C512 H512 120.0 . . ?
C511 C512 C513 120.04(18) . . ?
C513 C512 H512 120.0 . . ?
C512 C513 C514 116.80(19) . . ?
C512 C513 C516 123.52(18) . . ?
C514 C513 C516 119.64(19) . . ?
C513 C514 H514 120.0 . . ?
C515 C514 C513 119.91(19) . . ?
C515 C514 H514 120.0 . . ?
N51 C515 C514 122.92(18) . . ?
N51 C515 H515 118.5 . . ?
C514 C515 H515 118.5 . . ?
C513 C516 H516 117.7 . . ?
C517 C516 C513 124.6(2) . . ?
C517 C516 H516 117.7 . . ?
C516 C517 H517 117.3 . . ?
C516 C517 C518 125.4(2) . . ?
C518 C517 H517 117.3 . . ?
C519 C518 C517 119.0(2) . . ?
C522 C518 C517 124.0(2) . . ?
C522 C518 C519 116.9(2) . . ?
C518 C519 H519 120.5 . . ?
C520 C519 C518 119.0(2) . . ?
C520 C519 H519 120.5 . . ?
C519 C520 H520 117.7 . . ?
N52 C520 C519 124.5(2) . . ?
N52 C520 H520 117.7 . . ?
C522 C521 H521 118.0 . . ?
N52 C521 H521 118.0 . . ?
N52 C521 C522 124.1(2) . . ?
C518 C522 H522 120.2 . . ?
C521 C522 C518 119.5(2) . . ?
C521 C522 H522 120.2 . . ?
C520 N52 C521 115.94(19) . . ?
C611 N61 Al2 121.83(14) . . ?
C611 N61 C615 117.84(18) . . ?
C615 N61 Al2 120.30(16) . . ?
N61 C611 H61B 118.9 . . ?
N61 C611 C612 122.1(2) . . ?
C612 C611 H61B 118.9 . . ?
C611 C612 H61C 119.9 . . ?
C611 C612 C613 120.3(3) . . ?
C613 C612 H61C 119.9 . . ?
C612 C613 C614 116.8(2) . . ?
C612 C613 C66A 137.3(3) . . ?
C612 C613 C66B 102.2(3) . . ?
C614 C613 C66A 105.9(3) . . ?
C614 C613 C66B 141.0(3) . . ?
C613 C614 H61D 119.7 . . ?
C615 C614 C613 120.5(3) . . ?
C615 C614 H61D 119.7 . . ?
N61 C615 C614 122.4(3) . . ?
N61 C615 H61E 118.8 . . ?
C614 C615 H61E 118.8 . . ?
C613 C66A H66A 119.8 . . ?
C67A C66A C613 120.4(4) . . ?
C67A C66A H66A 119.8 . . ?
C66A C67A H67A 122.8 . . ?
C66A C67A C618 114.4(4) . . ?
C618 C67A H67A 122.8 . . ?
C613 C66B H66B 125.5 . . ?
C67B C66B C613 109.0(5) . . ?
C67B C66B H66B 125.5 . . ?
C66B C67B H67B 123.5 . . ?
C66B C67B C618 112.9(5) . . ?
C618 C67B H67B 123.5 . . ?
C619 C618 C67A 109.5(4) . . ?
C619 C618 C67B 147.3(4) . . ?
C619 C618 C622 116.7(2) . . ?
C622 C618 C67A 133.8(3) . . ?
C622 C618 C67B 96.0(4) . . ?
C618 C619 H61A 119.9 . . ?
C618 C619 C620 120.2(3) . . ?
C620 C619 H61A 119.9 . . ?
C619 C620 H62A 118.5 . . ?
N62 C620 C619 123.0(3) . . ?
N62 C620 H62A 118.5 . . ?
C622 C621 H62B 119.4 . . ?
N62 C621 H62B 119.4 . . ?
N62 C621 C622 121.1(3) . . ?
C618 C622 C621 121.5(3) . . ?
C618 C622 H62C 119.3 . . ?
C621 C622 H62C 119.3 . . ?
C620 N62 Al2 122.35(14) . 4_666 ?
C621 N62 Al2 119.84(15) . 4_666 ?
C621 N62 C620 117.55(19) . . ?
C715 N71 C711 116.3(2) . . ?
N71 C711 H711 118.2 . . ?
N71 C711 C712 123.6(2) . . ?
C712 C711 H711 118.2 . . ?
C711 C712 H712 120.0 . . ?
C711 C712 C713 120.1(2) . . ?
C713 C712 H712 120.0 . . ?
C712 C713 C714 116.7(2) . . ?
C712 C713 C716 118.2(2) . . ?
C714 C713 C716 125.1(2) . . ?
C713 C714 H714 120.4 . . ?
C715 C714 C713 119.2(2) . . ?
C715 C714 H714 120.4 . . ?
N71 C715 C714 124.0(2) . . ?
N71 C715 H715 118.0 . . ?
C714 C715 H715 118.0 . . ?
C713 C716 H716 116.4 . . ?
C717 C716 C713 127.1(2) . . ?
C717 C716 H716 116.4 . . ?
C716 C717 H717 118.1 . . ?
C716 C717 C718 123.9(2) . . ?
C718 C717 H717 118.1 . . ?
C719 C718 C717 123.7(2) . . ?
C722 C718 C717 120.3(2) . . ?
C722 C718 C719 116.1(2) . . ?
C718 C719 H719 120.2 . . ?
C720 C719 C718 119.6(2) . . ?
C720 C719 H719 120.2 . . ?
C719 C720 H720 117.7 . . ?
N72 C720 C719 124.5(2) . . ?
N72 C720 H720 117.7 . . ?
C722 C721 H721 117.9 . . ?
N72 C721 H721 117.9 . . ?
N72 C721 C722 124.3(2) . . ?
C718 C722 H722 119.9 . . ?
C721 C722 C718 120.1(2) . . ?
C721 C722 H722 119.9 . . ?
C721 N72 C720 115.4(2) . . ?
C811 N81 C815 116.0(4) . . ?
N81 C811 H811 117.7 . . ?
N81 C811 C812 124.6(3) . . ?
C812 C811 H811 117.7 . . ?
C811 C812 H812 120.5 . . ?
C811 C812 C813 119.1(4) . . ?
C813 C812 H812 120.5 . . ?
C812 C813 C814 116.7(4) . . ?
C812 C813 C816 117.8(3) . . ?
C814 C813 C816 125.5(3) . . ?
C813 C814 H814 120.0 . . ?
C815 C814 C813 120.1(3) . . ?
C815 C814 H814 120.0 . . ?
N81 C815 C814 123.5(4) . . ?
N81 C815 H815 118.3 . . ?
C814 C815 H815 118.3 . . ?
C813 C816 H816 117.2 . . ?
C816 C816 C813 125.6(5) 3_566 . ?
C816 C816 H816 117.2 3_566 . ?
Cl5 Al3 Cl6 109.00(4) . . ?
Cl5 Al3 Cl7 110.51(4) . . ?
Cl5 Al3 Cl8 110.79(4) . . ?
Cl7 Al3 Cl6 108.09(4) . . ?
Cl7 Al3 Cl8 110.99(4) . . ?
Cl8 Al3 Cl6 107.35(4) . . ?
Cl10 Al4 Cl9 110.66(4) . . ?
Cl10 Al4 Cl11 109.21(4) . . ?
Cl10 Al4 Cl12 109.75(4) . . ?
Cl11 Al4 Cl9 107.54(3) . . ?
Cl12 Al4 Cl9 109.43(4) . . ?
Cl12 Al4 Cl11 110.22(4) . . ?

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.056


_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
