# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ayt35_AlCl3bipy
_database_code_depnum_ccdc_archive 'CCDC 1026689'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-09-15
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.11 svn.r3215 for OlexSys, GUI svn.r5093)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 Al Cl2 N4, 2(Al0.5 Cl2)'
_chemical_formula_sum            'C20 H16 Al2 Cl6 N4'
_chemical_formula_weight         579.03
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   7.08090(10)
_cell_length_b                   38.7664(4)
_cell_length_c                   39.2286(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10768.3(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    34463
_cell_measurement_theta_min      4.4780
_cell_measurement_theta_max      67.0310
_cell_measurement_temperature    123(2)

_shelx_estimated_absorpt_T_max   0.425
_shelx_estimated_absorpt_T_min   0.160
_exptl_absorpt_coefficient_mu    6.594
_exptl_absorpt_correction_T_max  0.486
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.4384
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.1563
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            53286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.093
_diffrn_reflns_theta_max         67.093
_diffrn_reflns_theta_min         4.508
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4802
_reflns_number_total             4817
_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_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_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    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4817
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+270.8097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1817
_refine_special_details          
; 
 The crystal is racemic twin with weight of 2nd component of 0.40(4). SIMU and
 SADI restraints were applied for the refinement of one AlCl4-. 
 Flack parameter refined from SHELXL-97.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.60(4) 0.40(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 Cl8A-Al3 \\sim Cl8-Al3 \\sim Cl7A-Al3 \\sim Cl7-Al3 \\sim Cl6-Al3 \\sim
Cl9-Al3 \\sim Cl6A-Al3 \\sim Al3-
 Cl9A
 with sigma of 0.02
 Cl6-Cl7 \\sim Cl6-Cl8 \\sim Cl6-Cl9 \\sim Cl7-Cl8 \\sim Cl7-Cl9 \\sim Cl8-Cl9
 with sigma of 0.02
 Cl6A-Cl7A \\sim Cl6A-Cl8A \\sim Cl6A-Cl9A \\sim Cl7A-Cl8A \\sim Cl7A-Cl9A
\\sim Cl8A-Cl9A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl7 \\sim Cl9A \\sim Cl9 \\sim Cl6 \\sim Cl6A \\sim Cl7A \\sim Cl8A \\sim Cl8:
within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: Al2(0.5) Cl3(0.5) Cl7A(0.25) Cl8(0.25) Cl9(0.25) Cl8A(0.25)
 Cl7(0.25) Cl6(0.25) Cl6A(0.25) Cl9A(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C21(H21), C22(H22), C24(H24),
 C25(H25), C31(H31), C32(H32), C34(H34), C35(H35), C41(H41), C42(H42), C44(H44),
  C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.5705(4) 0.61913(6) 0.49959(6) 0.0153(5) Uani 1 1 d . . . . .
Cl1 Cl 0.3187(3) 0.59295(5) 0.47543(5) 0.0185(4) Uani 1 1 d . . . . .
Cl2 Cl 0.8268(3) 0.64411(5) 0.52467(5) 0.0196(5) Uani 1 1 d . . . . .
N1 N 0.4503(11) 0.66682(19) 0.49238(18) 0.0189(16) Uani 1 1 d . . . . .
C11 C 0.5522(13) 0.6943(2) 0.4826(2) 0.0209(18) Uani 1 1 d . . . . .
H11 H 0.6806 0.6909 0.4764 0.025 Uiso 1 1 calc R . . . .
C12 C 0.4788(14) 0.7269(2) 0.4812(2) 0.024(2) Uani 1 1 d . . . . .
H12 H 0.5553 0.7457 0.4740 0.029 Uiso 1 1 calc R . . . .
C13 C 0.2910(14) 0.7325(2) 0.4905(2) 0.024(2) Uani 1 1 d . . . . .
C14 C 0.1841(13) 0.7041(2) 0.4999(2) 0.0224(19) Uani 1 1 d . . . . .
H14 H 0.0547 0.7067 0.5058 0.027 Uiso 1 1 calc R . . . .
C15 C 0.2685(14) 0.6721(2) 0.5005(2) 0.0232(19) Uani 1 1 d . . . . .
H15 H 0.1943 0.6528 0.5071 0.028 Uiso 1 1 calc R . . . .
N2 N 0.6940(10) 0.57166(18) 0.50533(17) 0.0153(15) Uani 1 1 d . . . . .
C21 C 0.7962(12) 0.5637(2) 0.5333(2) 0.0181(18) Uani 1 1 d . . . . .
H21 H 0.7876 0.5784 0.5526 0.022 Uiso 1 1 calc R . . . .
C22 C 0.9114(13) 0.5355(2) 0.5352(2) 0.0190(18) Uani 1 1 d . . . . .
H22 H 0.9765 0.5303 0.5557 0.023 Uiso 1 1 calc R . . . .
C23 C 0.9323(13) 0.5144(2) 0.5066(2) 0.0173(17) Uani 1 1 d . . . . .
C24 C 0.8197(13) 0.5218(2) 0.4785(2) 0.0213(18) Uani 1 1 d . . . . .
H24 H 0.8238 0.5072 0.4591 0.026 Uiso 1 1 calc R . . . .
C25 C 0.7032(14) 0.5499(2) 0.4787(2) 0.025(2) Uani 1 1 d . . . . .
H25 H 0.6260 0.5542 0.4594 0.030 Uiso 1 1 calc R . . . .
N3 N 0.6995(10) 0.6243(2) 0.45274(19) 0.0189(16) Uani 1 1 d . . . . .
C31 C 0.6076(14) 0.6355(2) 0.4250(2) 0.0213(19) Uani 1 1 d . . . . .
H31 H 0.4774 0.6411 0.4268 0.026 Uiso 1 1 calc R . . . .
C32 C 0.6969(13) 0.6391(3) 0.3933(2) 0.0210(19) Uani 1 1 d . . . . .
H32 H 0.6305 0.6484 0.3744 0.025 Uiso 1 1 calc R . . . .
C33 C 0.8821(13) 0.6289(2) 0.3900(2) 0.0191(18) Uani 1 1 d . . . . .
C34 C 0.9762(14) 0.6172(3) 0.4190(2) 0.025(2) Uani 1 1 d . . . . .
H34 H 1.1052 0.6106 0.4176 0.030 Uiso 1 1 calc R . . . .
C35 C 0.8826(13) 0.6151(3) 0.4495(2) 0.0215(19) Uani 1 1 d . . . . .
H35 H 0.9485 0.6069 0.4690 0.026 Uiso 1 1 calc R . . . .
N4 N 0.4416(10) 0.61701(18) 0.54647(19) 0.0157(15) Uani 1 1 d . . . . .
C41 C 0.3338(13) 0.5904(2) 0.5565(2) 0.0196(18) Uani 1 1 d . . . . .
H41 H 0.3290 0.5704 0.5426 0.024 Uiso 1 1 calc R . . . .
C42 C 0.2298(13) 0.5908(2) 0.5862(2) 0.0207(18) Uani 1 1 d . . . . .
H42 H 0.1530 0.5716 0.5920 0.025 Uiso 1 1 calc R . . . .
C43 C 0.2378(13) 0.6196(2) 0.6076(2) 0.0211(19) Uani 1 1 d . . . . .
C44 C 0.3517(13) 0.6471(2) 0.5980(2) 0.0210(18) Uani 1 1 d . . . . .
H44 H 0.3618 0.6670 0.6119 0.025 Uiso 1 1 calc R . . . .
C45 C 0.4516(13) 0.6445(2) 0.5672(2) 0.0190(18) Uani 1 1 d . . . . .
H45 H 0.5303 0.6633 0.5607 0.023 Uiso 1 1 calc R . . . .
Al2 Al 0.3426(11) 0.74869(18) 0.37630(18) 0.0389(15) Uani 0.5 1 d . . . . .
Cl3 Cl 0.6432(12) 0.7463(3) 0.37627(19) 0.069(2) Uani 0.5 1 d . . . . .
Cl5 Cl 0.2500 0.7500 0.32488(11) 0.0498(11) Uani 1 2 d S T P . .
Cl4 Cl 0.2365(7) 0.70483(9) 0.40187(9) 0.0675(12) Uani 1 1 d . . . . .
Al3 Al 0.7500 0.7500 0.6142(3) 0.123(4) Uani 1 2 d DS T P . .
Cl7A Cl 0.774(2) 0.7959(3) 0.6378(4) 0.049(3) Uiso 0.25 1 d D U . A 2
Cl8 Cl 0.554(2) 0.7409(5) 0.5700(4) 0.087(5) Uiso 0.25 1 d D U . A 1
Cl9 Cl 0.668(3) 0.7121(5) 0.6482(5) 0.101(6) Uiso 0.25 1 d D U . A 1
Cl8A Cl 0.483(3) 0.7294(7) 0.6335(7) 0.158(10) Uiso 0.25 1 d D U . A 2
Cl7 Cl 0.684(3) 0.7990(3) 0.6323(4) 0.060(4) Uiso 0.25 1 d D U . A 1
Cl6 Cl 1.019(3) 0.7464(9) 0.5944(7) 0.199(10) Uiso 0.25 1 d D U . A 1
Cl6A Cl 0.947(4) 0.7137(7) 0.6346(6) 0.154(8) Uiso 0.25 1 d D U . A 2
Cl9A Cl 0.7500 0.7500 0.5638(4) 0.134(6) Uiso 0.5 2 d DS TU P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 Cl1 2.260(3) . ?
Al1 Cl2 2.280(4) . ?
Al1 N1 2.055(8) . ?
Al1 N2 2.050(7) . ?
Al1 N3 2.062(8) . ?
Al1 N4 2.055(8) . ?
N1 C11 1.342(12) . ?
N1 C15 1.342(13) . ?
C11 C12 1.370(13) . ?
C12 C13 1.396(14) . ?
C13 C13 1.476(18) 14_565 ?
C13 C14 1.386(14) . ?
C14 C15 1.377(13) . ?
N2 C21 1.351(11) . ?
N2 C25 1.344(12) . ?
C21 C22 1.366(13) . ?
C22 C23 1.396(12) . ?
C23 C23 1.472(17) 2_765 ?
C23 C24 1.390(13) . ?
C24 C25 1.366(13) . ?
N3 C31 1.340(12) . ?
N3 C35 1.351(12) . ?
C31 C32 1.401(13) . ?
C32 C33 1.376(13) . ?
C33 C34 1.395(13) . ?
C33 C43 1.475(12) 11_564 ?
C34 C35 1.373(13) . ?
N4 C41 1.342(12) . ?
N4 C45 1.344(11) . ?
C41 C42 1.377(13) . ?
C42 C43 1.398(12) . ?
C43 C33 1.474(12) 3_465 ?
C43 C44 1.388(13) . ?
C44 C45 1.404(12) . ?
Al2 Al2 1.315(16) 14_565 ?
Al2 Cl3 2.131(11) . ?
Al2 Cl5 2.121(8) . ?
Al2 Cl4 2.112(8) . ?
Al2 Cl4 2.137(8) 14_565 ?
Cl3 Cl3 1.539(17) 14_665 ?
Cl5 Al2 2.121(8) 14_565 ?
Cl4 Al2 2.137(8) 14_565 ?
Al3 Cl7A 2.012(12) . ?
Al3 Cl7A 2.012(12) 14_665 ?
Al3 Cl8 2.248(16) 14_665 ?
Al3 Cl8 2.248(16) . ?
Al3 Cl9 2.066(17) 14_665 ?
Al3 Cl9 2.066(16) . ?
Al3 Cl8A 2.188(18) . ?
Al3 Cl8A 2.188(18) 14_665 ?
Al3 Cl7 2.082(13) 14_665 ?
Al3 Cl7 2.082(13) . ?
Al3 Cl6 2.064(18) 14_665 ?
Al3 Cl6 2.064(18) . ?
Al3 Cl6A 2.136(17) 14_665 ?
Al3 Cl6A 2.136(17) . ?
Al3 Cl9A 1.979(17) . ?
Cl7A Cl8A 1.99(3) 14_665 ?
Cl7A Cl6A 1.62(3) 14_665 ?
Cl8 Cl6 1.20(4) 14_665 ?
Cl9 Cl7 1.29(3) 14_665 ?
Cl8A Cl7A 1.99(3) 14_665 ?
Cl8A Cl6A 2.26(4) 14_665 ?
Cl7 Cl9 1.29(3) 14_665 ?
Cl6 Cl8 1.20(4) 14_665 ?
Cl6A Cl7A 1.62(3) 14_665 ?
Cl6A Cl8A 2.26(4) 14_665 ?

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 178.39(15) . . ?
N1 Al1 Cl1 91.1(2) . . ?
N1 Al1 Cl2 90.4(2) . . ?
N1 Al1 N3 88.5(3) . . ?
N1 Al1 N4 88.6(3) . . ?
N2 Al1 Cl1 88.8(2) . . ?
N2 Al1 Cl2 89.7(2) . . ?
N2 Al1 N1 178.3(3) . . ?
N2 Al1 N3 89.8(3) . . ?
N2 Al1 N4 93.2(3) . . ?
N3 Al1 Cl1 91.1(2) . . ?
N3 Al1 Cl2 89.5(2) . . ?
N4 Al1 Cl1 90.4(2) . . ?
N4 Al1 Cl2 89.1(2) . . ?
N4 Al1 N3 176.7(3) . . ?
C11 N1 Al1 122.0(6) . . ?
C11 N1 C15 117.6(8) . . ?
C15 N1 Al1 120.1(6) . . ?
N1 C11 C12 122.7(9) . . ?
C11 C12 C13 119.6(9) . . ?
C12 C13 C13 121.1(11) . 14_565 ?
C14 C13 C12 117.9(9) . . ?
C14 C13 C13 121.0(11) . 14_565 ?
C15 C14 C13 118.9(9) . . ?
N1 C15 C14 123.4(9) . . ?
C21 N2 Al1 121.5(6) . . ?
C25 N2 Al1 119.9(6) . . ?
C25 N2 C21 117.5(7) . . ?
N2 C21 C22 123.1(8) . . ?
C21 C22 C23 119.3(8) . . ?
C22 C23 C23 120.9(6) . 2_765 ?
C24 C23 C22 117.1(8) . . ?
C24 C23 C23 122.0(6) . 2_765 ?
C25 C24 C23 120.4(8) . . ?
N2 C25 C24 122.3(9) . . ?
C31 N3 Al1 122.7(6) . . ?
C31 N3 C35 118.4(8) . . ?
C35 N3 Al1 118.8(6) . . ?
N3 C31 C32 122.2(9) . . ?
C33 C32 C31 119.1(9) . . ?
C32 C33 C34 118.1(8) . . ?
C32 C33 C43 123.7(8) . 11_564 ?
C34 C33 C43 118.2(8) . 11_564 ?
C35 C34 C33 120.1(9) . . ?
N3 C35 C34 122.0(9) . . ?
C41 N4 Al1 123.1(6) . . ?
C41 N4 C45 117.5(7) . . ?
C45 N4 Al1 119.1(6) . . ?
N4 C41 C42 123.0(8) . . ?
C41 C42 C43 119.7(8) . . ?
C42 C43 C33 121.9(8) . 3_465 ?
C44 C43 C33 119.8(8) . 3_465 ?
C44 C43 C42 118.2(8) . . ?
C43 C44 C45 118.2(8) . . ?
N4 C45 C44 123.3(8) . . ?
Al2 Al2 Cl3 178.1(8) 14_565 . ?
Al2 Al2 Cl5 71.9(2) 14_565 . ?
Al2 Al2 Cl4 71.0(5) 14_565 14_565 ?
Al2 Al2 Cl4 73.0(5) 14_565 . ?
Cl3 Al2 Cl4 107.4(4) . 14_565 ?
Cl5 Al2 Cl3 108.0(4) . . ?
Cl5 Al2 Cl4 110.2(4) . 14_565 ?
Cl4 Al2 Cl3 108.7(4) . . ?
Cl4 Al2 Cl5 111.2(3) . . ?
Cl4 Al2 Cl4 111.3(4) . 14_565 ?
Cl3 Cl3 Al2 166.6(10) 14_665 . ?
Al2 Cl5 Al2 36.1(4) 14_565 . ?
Al2 Cl4 Al2 36.0(4) . 14_565 ?
Cl7A Al3 Cl7A 125.4(10) 14_665 . ?
Cl7A Al3 Cl8A 56.3(8) 14_665 . ?
Cl7A Al3 Cl8A 103.8(8) . . ?
Cl7A Al3 Cl8A 56.3(8) . 14_665 ?
Cl7A Al3 Cl8A 103.8(8) 14_665 14_665 ?
Cl7A Al3 Cl6A 110.8(8) . . ?
Cl7A Al3 Cl6A 45.8(9) . 14_665 ?
Cl7A Al3 Cl6A 110.8(8) 14_665 14_665 ?
Cl7A Al3 Cl6A 45.8(9) 14_665 . ?
Cl8 Al3 Cl8 78.9(10) 14_665 . ?
Cl9 Al3 Cl8 102.3(7) . . ?
Cl9 Al3 Cl8 141.4(8) 14_665 . ?
Cl9 Al3 Cl8 102.3(7) 14_665 14_665 ?
Cl9 Al3 Cl8 141.4(8) . 14_665 ?
Cl9 Al3 Cl9 99.8(13) 14_665 . ?
Cl9 Al3 Cl7 36.2(8) 14_665 . ?
Cl9 Al3 Cl7 111.6(8) 14_665 14_665 ?
Cl9 Al3 Cl7 36.2(8) . 14_665 ?
Cl9 Al3 Cl7 111.6(8) . . ?
Cl8A Al3 Cl8A 139.5(15) 14_665 . ?
Cl7 Al3 Cl8 104.9(7) . 14_665 ?
Cl7 Al3 Cl8 105.6(6) . . ?
Cl7 Al3 Cl8 104.9(7) 14_665 . ?
Cl7 Al3 Cl8 105.6(6) 14_665 14_665 ?
Cl7 Al3 Cl7 140.1(10) 14_665 . ?
Cl6 Al3 Cl8 105.5(9) . . ?
Cl6 Al3 Cl8 31.8(10) . 14_665 ?
Cl6 Al3 Cl8 105.5(9) 14_665 14_665 ?
Cl6 Al3 Cl8 31.8(10) 14_665 . ?
Cl6 Al3 Cl9 91.9(10) . 14_665 ?
Cl6 Al3 Cl9 117.0(9) . . ?
Cl6 Al3 Cl9 91.9(10) 14_665 . ?
Cl6 Al3 Cl9 117.0(9) 14_665 14_665 ?
Cl6 Al3 Cl7 113.4(9) 14_665 14_665 ?
Cl6 Al3 Cl7 113.4(9) . . ?
Cl6 Al3 Cl7 82.0(9) . 14_665 ?
Cl6 Al3 Cl7 82.0(9) 14_665 . ?
Cl6 Al3 Cl6 135.7(17) 14_665 . ?
Cl6A Al3 Cl8A 63.0(9) . 14_665 ?
Cl6A Al3 Cl8A 101.3(8) . . ?
Cl6A Al3 Cl8A 101.3(8) 14_665 14_665 ?
Cl6A Al3 Cl8A 63.0(9) 14_665 . ?
Cl6A Al3 Cl6A 136.2(15) . 14_665 ?
Cl9A Al3 Cl7A 117.3(5) . . ?
Cl9A Al3 Cl7A 117.3(5) . 14_665 ?
Cl9A Al3 Cl8A 110.2(7) . . ?
Cl9A Al3 Cl8A 110.2(7) . 14_665 ?
Cl9A Al3 Cl6A 111.9(8) . . ?
Cl9A Al3 Cl6A 111.9(8) . 14_665 ?
Cl8A Cl7A Al3 66.3(7) 14_665 . ?
Cl6A Cl7A Al3 71.2(8) 14_665 . ?
Cl6A Cl7A Cl8A 135.9(13) 14_665 14_665 ?
Cl6 Cl8 Al3 65.6(10) 14_665 . ?
Cl7 Cl9 Al3 72.6(9) 14_665 . ?
Al3 Cl8A Cl6A 57.4(6) . 14_665 ?
Cl7A Cl8A Al3 57.4(6) 14_665 . ?
Cl7A Cl8A Cl6A 106.9(13) 14_665 14_665 ?
Cl9 Cl7 Al3 71.2(9) 14_665 . ?
Cl8 Cl6 Al3 82.6(14) 14_665 . ?
Al3 Cl6A Cl8A 59.6(6) . 14_665 ?
Cl7A Cl6A Al3 63.0(7) 14_665 . ?
Cl7A Cl6A Cl8A 116.0(14) 14_665 14_665 ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Instruments, CryoJet'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with inert oil'
_olex2_submission_original_sample_id AlCl3bipy
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.60(4)
2 0.40(4)

_vrf_PLAT340_ayt35_AlCl3bipy     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0119 Ang.  
RESPONSE: The structure contains disordered parts and is pseudomerohedrally
twinned.
;
####################################################################### 
# 
# 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_AlBr3bipy
_database_code_depnum_ccdc_archive 'CCDC 1026690'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-09-16
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.15 svn.r3215 for OlexSys, GUI svn.r5093)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 Al Br2 N4, Al Br4'
_chemical_formula_sum            'C20 H16 Al2 Br6 N4'
_chemical_formula_weight         845.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.20393(12)
_cell_length_b                   22.3430(2)
_cell_length_c                   18.06090(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.1528(8)
_cell_angle_gamma                90
_cell_volume                     5328.24(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22685
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      66.6680
_cell_measurement_theta_min      3.8640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.672
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_T_min  0.036
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.37b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -1 3 0.1991
-8 1 -3 0.2171
-7 0 7 0.0405
-7 0 6 0.0345
2 9 9 0.2811
0 -14 -4 0.1704
0 14 2 0.1885
4 9 -7 0.1863
5 0 -10 0.1525
6 11 -1 0.2046
-7 -3 6 0.0514
7 0 -7 0.0570
-6 1 8 0.0664
-1 -9 9 0.2564
3 -12 -5 0.1769
1 14 3 0.2049
-7 -1 -7 0.2686
7 0 -6 0.0638

_exptl_crystal_size_max          0.631
_exptl_crystal_size_mid          0.381
_exptl_crystal_size_min          0.097
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
7.9999 -0.9998 3.0000 -0.5045 0.7774 0.2870
-7.9999 0.9998 -3.0000 0.5045 -0.7774 -0.2870
-7.0001 0.0001 7.0000 0.2945 -0.2451 -0.9337
-7.0001 0.0000 6.0000 0.3042 -0.2930 -0.8639
1.9999 9.0003 9.0000 0.3603 0.8611 -0.3971
-0.0001 -14.0001 -4.0000 -0.8185 -0.6029 0.1167
0.0001 14.0000 2.0000 0.8379 0.5071 0.0230
4.0002 8.9999 -7.0000 0.4119 0.2609 0.8478
5.0002 -0.0002 -10.0000 -0.1619 -0.0643 1.0163
6.0001 11.0001 -1.0000 0.3727 0.7727 0.5789
-7.0001 -3.0000 6.0000 0.1205 -0.3811 -0.8987
7.0001 -0.0001 -7.0000 -0.2945 0.2451 0.9337
-6.0001 1.0001 8.0000 0.2943 -0.0850 -0.9284
-1.0003 -8.9998 9.0000 -0.5866 0.0836 -0.7969
2.9999 -12.0001 -5.0000 -0.8416 -0.3433 0.4004
1.0001 14.0001 3.0000 0.7764 0.6379 0.0167
-6.9998 -1.0003 -7.0000 0.3690 -0.9448 0.0327
7.0001 -0.0000 -6.0000 -0.3042 0.2930 0.8639

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.662
_diffrn_reflns_theta_max         66.662
_diffrn_reflns_theta_min         3.146
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  88.00   1.00    2.00    --   41.44-125.00   0.00   89
  2  ω     13.00  41.00   1.00    2.00    --   41.44-125.00 -30.00   28
  3  ω     15.00 112.00   1.00    2.00    --   41.44  38.00-120.00   97
  4  ω    -28.00  67.00   1.00    2.00    --   41.44 -38.00  60.00   95
  5  ω   -121.00 -96.00   1.00    5.00    --  -83.00 125.00-180.00   25
  6  ω     83.00 109.00   1.00    5.00    --   93.50 -93.00  57.00   26
  7  ω     22.00  48.00   1.00    5.00    --   93.50 -93.00  57.00   26
  8  ω     86.00 130.00   1.00    5.00    --   93.50 -92.00 -37.00   44
  9  ω     89.00 125.00   1.00    5.00    --   93.50 -66.00 113.00   36
 10  ω     76.00 102.00   1.00    5.00    --   93.50 -91.00  18.00   26
 11  ω     20.00  48.00   1.00    5.00    --   93.50 -60.00 -97.00   28
 12  ω     63.00  89.00   1.00    5.00    --   93.50 -60.00 -97.00   26
 13  ω     34.00  59.00   1.00    5.00    --   93.50 -57.00 -26.00   25
 14  ω     60.00  96.00   1.00    5.00    --   93.50 -57.00 -26.00   36
 15  ω     44.00 131.00   1.00    5.00    --   93.50 -92.00-156.00   87
 16  ω     24.00  49.00   1.00    5.00    --   93.50 -77.00  30.00   25
 17  ω     73.00 162.00   1.00    5.00    --   93.50  77.00  90.00   89
 18  ω     29.00  55.00   1.00    5.00    --   93.50 -91.00  18.00   26
 19  ω    109.00 135.00   1.00    5.00    --   93.50 125.00  90.00   26
 20  ω     32.00  58.00   1.00    5.00    --   93.50 -45.00  30.00   26
 21  ω    138.00 164.00   1.00    5.00    --   93.50 125.00 -90.00   26
 22  ω     19.00  46.00   1.00    5.00    --   93.50 -45.00-180.00   27
 23  ω     43.00 103.00   1.00    5.00    --   93.50  15.00 150.00   60
 24  ω     88.00 113.00   1.00    5.00    --   93.50 -77.00 -90.00   25
 25  ω     26.00  52.00   1.00    5.00    --   93.50 -15.00-150.00   26
 26  ω     88.00 154.00   1.00    5.00    --   93.50 -15.00-150.00   66
 27  ω     19.00  76.00   1.00    5.00    --   93.50 -45.00 120.00   57
 28  ω     16.00  78.00   1.00    5.00    --   93.50 -77.00-120.00   62
 29  ω    101.00 126.00   1.00    5.00    --   93.50 -77.00-120.00   25
 30  ω     69.00 116.00   1.00    5.00    --   93.50 -90.00  94.00   47
 31  ω     69.00  98.00   1.00    5.00    --   93.50  77.00-180.00   29
 32  ω    115.00 159.00   1.00    5.00    --   93.50  77.00 -60.00   44
 33  ω     75.00 123.00   1.00    5.00    --   93.50 -64.00   7.00   48
 34  ω     64.00  90.00   1.00    5.00    --   93.50  77.00 -60.00   26
 35  ω    143.00 169.00   1.00    5.00    --   93.50  77.00-180.00   26
 36  ω    124.00 159.00   1.00    5.00    --   93.50 125.00-120.00   35
 37  ω     51.00  76.00   1.00    5.00    --   93.50 -45.00 -90.00   25
 38  ω     69.00  94.00   1.00    5.00    --   93.50 -77.00  30.00   25
 39  ω     21.00  46.00   1.00    5.00    --   93.50 -64.00   7.00   25
 40  ω     34.00  60.00   1.00    5.00    --   93.50  15.00 -60.00   26
 41  ω    102.00 127.00   1.00    5.00    --   93.50  15.00 -60.00   25
 42  ω    146.00 171.00   1.00    5.00    --   93.50  15.00 -60.00   25
 43  ω     75.00 100.00   1.00    5.00    --   93.50 -87.00-153.00   25
 44  ω    135.00 176.00   1.00    5.00    --   93.50  15.00-150.00   41
 45  ω     66.00 109.00   1.00    5.00    --   93.50 -15.00   0.00   43
 46  ω     91.00 116.00   1.00    5.00    --   93.50 125.00   0.00   25
 47  ω    107.00 154.00   1.00    5.00    --   93.50 125.00  60.00   47
 48  ω     11.00  37.00   1.00    5.00    --   93.50 -92.00-156.00   26
 49  ω     77.00 102.00   1.00    5.00    --   93.50 -91.00 -93.00   25
 50  ω     61.00  87.00   1.00    5.00    --   93.50 -77.00 120.00   26
 51  ω     18.00  47.00   1.00    5.00    --   93.50 -91.00 -93.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0517709000
_diffrn_orient_matrix_UB_12      0.0612352000
_diffrn_orient_matrix_UB_13      -0.0096996000
_diffrn_orient_matrix_UB_21      0.0828944000
_diffrn_orient_matrix_UB_22      0.0293814000
_diffrn_orient_matrix_UB_23      0.0478780000
_diffrn_orient_matrix_UB_31      0.0635249000
_diffrn_orient_matrix_UB_32      0.0116235000
_diffrn_orient_matrix_UB_33      -0.0698622000
_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                4631
_reflns_number_total             4706
_reflns_odcompleteness_completeness 98.98
_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         0.695
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+10.1722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0653
_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:
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011)
;
_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
Br01 Br 0.10237(2) 0.69960(2) 0.08369(2) 0.01370(8) Uani 1 1 d . . . . .
Br02 Br 0.90397(2) 0.70515(2) 0.42312(2) 0.01357(8) Uani 1 1 d . . . . .
Br03 Br 0.28413(2) 0.42669(2) 0.75613(2) 0.02322(9) Uani 1 1 d . . . . .
Br04 Br 0.47091(2) 0.50132(2) 0.62830(2) 0.02853(9) Uani 1 1 d . . . . .
Br05 Br 0.27599(3) 0.59256(2) 0.72753(2) 0.02979(10) Uani 1 1 d . . . . .
Br06 Br 0.49190(3) 0.51969(2) 0.83488(2) 0.04213(11) Uani 1 1 d . . . . .
Al00 Al 0.7500 0.70225(4) 0.5000 0.0099(2) Uani 1 2 d S T P . .
Al1 Al 0.2500 0.70255(4) 0.0000 0.0099(2) Uani 1 2 d S T P . .
Al2 Al 0.38249(6) 0.51085(4) 0.73695(5) 0.02231(18) Uani 1 1 d . . . . .
N00A N 0.2500 0.79428(13) 0.0000 0.0122(6) Uani 1 2 d S T P . .
N00B N 0.7500 0.79488(13) 0.5000 0.0129(6) Uani 1 2 d S T P . .
N00C N 0.2500 0.61086(14) 0.0000 0.0123(6) Uani 1 2 d S T P . .
N00D N 0.66197(16) 0.70161(9) 0.40582(12) 0.0123(4) Uani 1 1 d . . . . .
N00E N 0.34452(16) 0.70419(9) 0.09051(12) 0.0124(4) Uani 1 1 d . . . . .
N00F N 0.7500 0.61047(14) 0.5000 0.0118(6) Uani 1 2 d S T P . .
C00G C 0.7500 0.98617(17) 0.5000 0.0144(7) Uani 1 2 d S T P . .
C00H C 0.7500 0.48567(17) 0.5000 0.0149(7) Uani 1 2 d S T P . .
C00I C 0.52116(19) 0.66170(12) 0.33820(14) 0.0149(5) Uani 1 1 d . . . . .
H00I H 0.4687 0.6327 0.3348 0.018 Uiso 1 1 calc R . . . .
C00J C 0.7162(2) 0.51746(12) 0.56096(14) 0.0156(5) Uani 1 1 d . . . . .
H00J H 0.6920 0.4969 0.6034 0.019 Uiso 1 1 calc R . . . .
C00K C 0.71790(19) 0.57905(12) 0.55946(14) 0.0136(5) Uani 1 1 d . . . . .
H00K H 0.6956 0.6003 0.6019 0.016 Uiso 1 1 calc R . . . .
C00L C 0.3906(2) 0.74504(12) 0.20853(14) 0.0162(5) Uani 1 1 d . . . . .
H00L H 0.3793 0.7742 0.2459 0.019 Uiso 1 1 calc R . . . .
C00M C 0.7500 0.91967(17) 0.5000 0.0153(7) Uani 1 2 d S T P . .
C00N C 0.83734(19) 0.32542(12) 0.50090(14) 0.0152(5) Uani 1 1 d . . . . .
H00N H 0.8995 0.3040 0.5016 0.018 Uiso 1 1 calc R . . . .
C00O C 0.5347(2) 0.70315(12) 0.28218(15) 0.0139(5) Uani 1 1 d . . . . .
C00P C 0.4681(2) 0.70341(12) 0.21598(15) 0.0145(5) Uani 1 1 d . . . . .
C00Q C 0.48276(19) 0.66222(12) 0.15946(15) 0.0154(5) Uani 1 1 d . . . . .
H00Q H 0.5341 0.6326 0.1635 0.018 Uiso 1 1 calc R . . . .
C00R C 0.7477(2) 1.01819(12) 0.43386(15) 0.0172(5) Uani 1 1 d . . . . .
H00R H 0.7433 0.9978 0.3878 0.021 Uiso 1 1 calc R . . . .
C00S C 0.7500 0.41916(17) 0.5000 0.0152(7) Uani 1 2 d S T P . .
C00T C 0.6142(2) 0.74365(13) 0.28880(15) 0.0174(5) Uani 1 1 d . . . . .
H00T H 0.6255 0.7729 0.2515 0.021 Uiso 1 1 calc R . . . .
C00U C 0.66531(19) 0.82610(12) 0.48449(14) 0.0155(5) Uani 1 1 d . . . . .
H00U H 0.6045 0.8047 0.4750 0.019 Uiso 1 1 calc R . . . .
C00V C 0.58445(19) 0.66285(12) 0.39907(14) 0.0136(5) Uani 1 1 d . . . . .
H00V H 0.5728 0.6351 0.4379 0.016 Uiso 1 1 calc R . . . .
C00W C 0.42184(19) 0.66488(12) 0.09746(14) 0.0148(5) Uani 1 1 d . . . . .
H00W H 0.4347 0.6379 0.0579 0.018 Uiso 1 1 calc R . . . .
C00X C 0.7518(2) 1.07971(12) 0.43612(14) 0.0155(5) Uani 1 1 d . . . . .
H00X H 0.7561 1.1011 0.3908 0.019 Uiso 1 1 calc R . . . .
C00Y C 0.8404(2) 0.38731(12) 0.50082(15) 0.0175(5) Uani 1 1 d . . . . .
H00Y H 0.9035 0.4078 0.5013 0.021 Uiso 1 1 calc R . . . .
C00Z C 0.67633(19) 0.74082(12) 0.35027(14) 0.0153(5) Uani 1 1 d . . . . .
H00Z H 0.7318 0.7678 0.3535 0.018 Uiso 1 1 calc R . . . .
C010 C 0.33046(19) 0.74337(12) 0.14610(14) 0.0151(5) Uani 1 1 d . . . . .
H010 H 0.2764 0.7713 0.1421 0.018 Uiso 1 1 calc R . . . .
C011 C 0.6630(2) 0.88781(12) 0.48181(15) 0.0171(5) Uani 1 1 d . . . . .
H011 H 0.6028 0.9082 0.4677 0.020 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
Br01 Al1 2.4708(2) . ?
Br02 Al00 2.4658(2) . ?
Br03 Al2 2.3120(9) . ?
Br04 Al2 2.2960(9) . ?
Br05 Al2 2.3104(9) . ?
Br06 Al2 2.2893(10) . ?
Al00 Br02 2.4658(2) 2_656 ?
Al00 N00B 2.070(3) . ?
Al00 N00D 2.058(2) 2_656 ?
Al00 N00D 2.058(2) . ?
Al00 N00F 2.051(3) . ?
Al1 Br01 2.4707(2) 2 ?
Al1 N00A 2.050(3) . ?
Al1 N00C 2.049(3) . ?
Al1 N00E 2.054(2) . ?
Al1 N00E 2.054(2) 2 ?
N00A C00N 1.347(3) 3_454 ?
N00A C00N 1.347(3) 4 ?
N00B C00U 1.347(3) 2_656 ?
N00B C00U 1.347(3) . ?
N00C C00X 1.348(3) 4_545 ?
N00C C00X 1.348(3) 3_444 ?
N00D C00V 1.346(3) . ?
N00D C00Z 1.346(3) . ?
N00E C00W 1.352(3) . ?
N00E C010 1.345(3) . ?
N00F C00K 1.352(3) 2_656 ?
N00F C00K 1.352(3) . ?
C00G C00M 1.486(5) . ?
C00G C00R 1.393(3) 2_656 ?
C00G C00R 1.393(3) . ?
C00H C00J 1.385(3) . ?
C00H C00J 1.385(3) 2_656 ?
C00H C00S 1.486(5) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.384(4) . ?
C00I C00V 1.379(4) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.377(4) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00P 1.389(4) . ?
C00L C010 1.378(4) . ?
C00M C011 1.390(3) 2_656 ?
C00M C011 1.390(3) . ?
C00N N00A 1.347(3) 3_545 ?
C00N H00N 0.9500 . ?
C00N C00Y 1.383(4) . ?
C00O C00P 1.483(4) . ?
C00O C00T 1.390(4) . ?
C00P C00Q 1.388(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00W 1.378(4) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.376(4) . ?
C00S C00Y 1.390(3) 2_656 ?
C00S C00Y 1.390(3) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.380(4) . ?
C00U H00U 0.9500 . ?
C00U C011 1.380(4) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X N00C 1.348(3) 3 ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 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
Br02 Al00 Br02 177.00(5) . 2_656 ?
N00B Al00 Br02 88.50(2) . 2_656 ?
N00B Al00 Br02 88.50(2) . . ?
N00D Al00 Br02 89.97(6) 2_656 2_656 ?
N00D Al00 Br02 89.97(6) . . ?
N00D Al00 Br02 90.05(6) . 2_656 ?
N00D Al00 Br02 90.05(6) 2_656 . ?
N00D Al00 N00B 90.40(6) 2_656 . ?
N00D Al00 N00B 90.40(6) . . ?
N00D Al00 N00D 179.20(13) 2_656 . ?
N00F Al00 Br02 91.50(2) . . ?
N00F Al00 Br02 91.50(2) . 2_656 ?
N00F Al00 N00B 180.0 . . ?
N00F Al00 N00D 89.60(6) . 2_656 ?
N00F Al00 N00D 89.60(6) . . ?
Br01 Al1 Br01 176.95(5) 2 . ?
N00A Al1 Br01 91.53(2) . 2 ?
N00A Al1 Br01 91.53(2) . . ?
N00A Al1 N00E 88.98(6) . . ?
N00A Al1 N00E 88.98(6) . 2 ?
N00C Al1 Br01 88.47(2) . 2 ?
N00C Al1 Br01 88.47(2) . . ?
N00C Al1 N00A 180.0 . . ?
N00C Al1 N00E 91.02(6) . 2 ?
N00C Al1 N00E 91.02(6) . . ?
N00E Al1 Br01 90.49(6) . 2 ?
N00E Al1 Br01 89.56(6) . . ?
N00E Al1 Br01 89.56(6) 2 2 ?
N00E Al1 Br01 90.49(6) 2 . ?
N00E Al1 N00E 177.95(13) 2 . ?
Br04 Al2 Br03 109.86(4) . . ?
Br04 Al2 Br05 108.73(4) . . ?
Br05 Al2 Br03 108.16(4) . . ?
Br06 Al2 Br03 107.94(4) . . ?
Br06 Al2 Br04 110.31(4) . . ?
Br06 Al2 Br05 111.80(4) . . ?
C00N N00A Al1 121.10(16) 4 . ?
C00N N00A Al1 121.10(16) 3_454 . ?
C00N N00A C00N 117.8(3) 3_454 4 ?
C00U N00B Al00 121.19(16) . . ?
C00U N00B Al00 121.19(16) 2_656 . ?
C00U N00B C00U 117.6(3) 2_656 . ?
C00X N00C Al1 121.09(16) 4_545 . ?
C00X N00C Al1 121.09(16) 3_444 . ?
C00X N00C C00X 117.8(3) 3_444 4_545 ?
C00V N00D Al00 120.47(17) . . ?
C00Z N00D Al00 122.10(18) . . ?
C00Z N00D C00V 117.4(2) . . ?
C00W N00E Al1 121.28(17) . . ?
C010 N00E Al1 121.38(18) . . ?
C010 N00E C00W 117.3(2) . . ?
C00K N00F Al00 121.28(16) . . ?
C00K N00F Al00 121.28(16) 2_656 . ?
C00K N00F C00K 117.4(3) . 2_656 ?
C00R C00G C00M 120.91(17) . . ?
C00R C00G C00M 120.91(17) 2_656 . ?
C00R C00G C00R 118.2(3) 2_656 . ?
C00J C00H C00J 118.3(4) 2_656 . ?
C00J C00H C00S 120.84(18) 2_656 . ?
C00J C00H C00S 120.84(18) . . ?
C00O C00I H00I 120.3 . . ?
C00V C00I H00I 120.3 . . ?
C00V C00I C00O 119.4(2) . . ?
C00H C00J H00J 120.3 . . ?
C00K C00J C00H 119.4(2) . . ?
C00K C00J H00J 120.3 . . ?
N00F C00K C00J 122.7(2) . . ?
N00F C00K H00K 118.7 . . ?
C00J C00K H00K 118.7 . . ?
C00P C00L H00L 120.5 . . ?
C010 C00L H00L 120.5 . . ?
C010 C00L C00P 118.9(2) . . ?
C011 C00M C00G 120.80(17) 2_656 . ?
C011 C00M C00G 120.80(17) . . ?
C011 C00M C011 118.4(3) . 2_656 ?
N00A C00N H00N 118.6 3_545 . ?
N00A C00N C00Y 122.8(2) 3_545 . ?
C00Y C00N H00N 118.6 . . ?
C00I C00O C00P 121.0(2) . . ?
C00I C00O C00T 118.2(2) . . ?
C00T C00O C00P 120.9(2) . . ?
C00L C00P C00O 121.1(2) . . ?
C00L C00P C00Q 118.5(2) . . ?
C00Q C00P C00O 120.4(2) . . ?
C00P C00Q H00Q 120.4 . . ?
C00W C00Q C00P 119.1(2) . . ?
C00W C00Q H00Q 120.4 . . ?
C00G C00R H00R 120.4 . . ?
C00X C00R C00G 119.1(2) . . ?
C00X C00R H00R 120.4 . . ?
C00Y C00S C00H 120.80(17) . . ?
C00Y C00S C00H 120.80(17) 2_656 . ?
C00Y C00S C00Y 118.4(3) 2_656 . ?
C00O C00T H00T 120.5 . . ?
C00Z C00T C00O 119.1(2) . . ?
C00Z C00T H00T 120.5 . . ?
N00B C00U H00U 118.6 . . ?
N00B C00U C011 122.9(2) . . ?
C011 C00U H00U 118.6 . . ?
N00D C00V C00I 122.9(2) . . ?
N00D C00V H00V 118.6 . . ?
C00I C00V H00V 118.6 . . ?
N00E C00W C00Q 122.8(2) . . ?
N00E C00W H00W 118.6 . . ?
C00Q C00W H00W 118.6 . . ?
N00C C00X C00R 122.7(2) 3 . ?
N00C C00X H00X 118.6 3 . ?
C00R C00X H00X 118.6 . . ?
C00N C00Y C00S 119.1(3) . . ?
C00N C00Y H00Y 120.4 . . ?
C00S C00Y H00Y 120.4 . . ?
N00D C00Z C00T 123.0(2) . . ?
N00D C00Z H00Z 118.5 . . ?
C00T C00Z H00Z 118.5 . . ?
N00E C010 C00L 123.2(2) . . ?
N00E C010 H010 118.4 . . ?
C00L C010 H010 118.4 . . ?
C00M C011 H011 120.5 . . ?
C00U C011 C00M 119.0(3) . . ?
C00U C011 H011 120.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Instruments, CryoJet'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with inert oil'
_olex2_submission_original_sample_id AlBr3bipy
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 17.583
_oxdiff_exptl_absorpt_empirical_full_min 0.520
_vrf_PLAT112_AlBr3bipy           
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem... B Check:
RESPONSE: The pseudo symmetry (oI) was checked and could be excluded.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1026691'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-09-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 Cl3 Ga N2'
_chemical_formula_sum            'C10 H8 Cl3 Ga N2'
_chemical_formula_weight         332.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   13.5618(4)
_cell_length_b                   19.8375(7)
_cell_length_c                   9.1922(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2473.00(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12560
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      66.4242
_cell_measurement_theta_min      3.9432
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21045
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.625
_diffrn_reflns_theta_max         66.625
_diffrn_reflns_theta_min         3.948
_diffrn_ambient_temperature      123.0
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   27.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5681   38.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   59.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5681   38.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega   10.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5681   77.0000  -60.0000 110

#__ type_ start__ end____ width___ exp.time_
  4 omega  133.00  159.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   90.00  167.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
  6 omega   89.00  120.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega   83.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega  136.00  165.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
  9 omega   15.00   43.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   58.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
 11 omega   79.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   69.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   21.00   68.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
 14 omega   22.00   75.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -60.0000   78.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   64.00  170.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -60.0000 106

#__ type_ start__ end____ width___ exp.time_
 16 omega   47.00   97.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -79.0000 -143.0000 50

#__ type_ start__ end____ width___ exp.time_
 17 omega   19.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 18 omega   76.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   64.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -59.0000   41.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   66.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -67.0000  -37.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   30.00  127.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -79.0000   -6.0000 97

#__ type_ start__ end____ width___ exp.time_
 22 omega  -75.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5681   77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 23 omega    8.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5681   77.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
 24 omega    8.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5681   77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 25 omega   66.00  144.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
 26 omega   66.00  168.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   60.0000 102
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0122226000
_diffrn_orient_matrix_UB_12      0.1093603000
_diffrn_orient_matrix_UB_13      -0.0581826000
_diffrn_orient_matrix_UB_21      0.0178080000
_diffrn_orient_matrix_UB_22      0.1230010000
_diffrn_orient_matrix_UB_23      0.0514300000
_diffrn_orient_matrix_UB_31      0.1114834000
_diffrn_orient_matrix_UB_32      -0.0316969000
_diffrn_orient_matrix_UB_33      -0.0013317000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2135
_reflns_number_total             2183
_reflns_odcompleteness_completeness 97.99
_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, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00168(8)
_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   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+2.1417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0772
_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), C10(H10), C1(H1), C9(H9), C7(H7), C5(H5), C4(H4), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.24395(2) 0.38258(2) 0.25524(3) 0.01614(14) Uani 1 1 d . . . . .
Cl3 Cl 0.18018(4) 0.48215(3) 0.29973(6) 0.02691(18) Uani 1 1 d . . . . .
Cl2 Cl 0.16586(4) 0.29357(3) 0.34000(6) 0.02567(17) Uani 1 1 d . . . . .
Cl1 Cl 0.38116(4) 0.37246(3) 0.13195(6) 0.02932(18) Uani 1 1 d . . . . .
N1 N 0.33287(14) 0.38646(9) 0.4528(2) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.44522(15) 0.32705(11) 0.6085(2) 0.0177(4) Uani 1 1 d . . . . .
H2 H 0.4765 0.2858 0.6332 0.021 Uiso 1 1 calc R . . . .
C10 C 0.18844(18) 0.35102(11) -0.0679(3) 0.0239(5) Uani 1 1 d . . . . .
H10 H 0.2549 0.3361 -0.0735 0.029 Uiso 1 1 calc R . . . .
C3 C 0.46464(17) 0.38514(11) 0.6882(2) 0.0177(5) Uani 1 1 d . . . . .
C8 C 0.03244(18) 0.36671(11) -0.1851(2) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.38023(16) 0.32988(11) 0.4934(2) 0.0197(5) Uani 1 1 d . . . . .
H1 H 0.3682 0.2897 0.4399 0.024 Uiso 1 1 calc R . . . .
N2 N 0.15569(15) 0.37599(10) 0.0573(2) 0.0243(4) Uani 1 1 d . . . . .
C9 C 0.12984(19) 0.34584(12) -0.1904(3) 0.0281(6) Uani 1 1 d . . . . .
H9 H 0.1563 0.3280 -0.2780 0.034 Uiso 1 1 calc R . . . .
C7 C -0.00173(18) 0.39235(19) -0.0550(3) 0.0420(8) Uani 1 1 d . . . . .
H7 H -0.0683 0.4067 -0.0457 0.050 Uiso 1 1 calc R . . . .
C5 C 0.35129(18) 0.44234(12) 0.5300(3) 0.0266(5) Uani 1 1 d . . . . .
H5 H 0.3185 0.4829 0.5038 0.032 Uiso 1 1 calc R . . . .
C4 C 0.41595(19) 0.44339(12) 0.6461(2) 0.0281(5) Uani 1 1 d . . . . .
H4 H 0.4271 0.4843 0.6974 0.034 Uiso 1 1 calc R . . . .
C6 C 0.0619(2) 0.3969(2) 0.0610(3) 0.0540(10) Uani 1 1 d . . . . .
H6 H 0.0379 0.4160 0.1489 0.065 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
Ga1 Cl3 2.1947(6) . ?
Ga1 Cl2 2.2014(6) . ?
Ga1 Cl1 2.1880(6) . ?
Ga1 N1 2.1813(18) . ?
Ga1 N2 2.182(2) . ?
N1 C1 1.346(3) . ?
N1 C5 1.340(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C2 C1 1.378(3) . ?
C10 H10 0.9500 . ?
C10 N2 1.330(3) . ?
C10 C9 1.382(3) . ?
C3 C3 1.487(4) 4_656 ?
C3 C4 1.386(3) . ?
C8 C8 1.483(4) 4_554 ?
C8 C9 1.385(4) . ?
C8 C7 1.379(4) . ?
C1 H1 0.9500 . ?
N2 C6 1.338(4) . ?
C9 H9 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.375(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(3) . ?
C4 H4 0.9500 . ?
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
Cl3 Ga1 Cl2 117.80(3) . . ?
Cl1 Ga1 Cl3 120.94(3) . . ?
Cl1 Ga1 Cl2 121.26(3) . . ?
N1 Ga1 Cl3 91.78(5) . . ?
N1 Ga1 Cl2 89.98(5) . . ?
N1 Ga1 Cl1 87.95(5) . . ?
N1 Ga1 N2 178.56(7) . . ?
N2 Ga1 Cl3 89.61(6) . . ?
N2 Ga1 Cl2 89.03(5) . . ?
N2 Ga1 Cl1 91.67(6) . . ?
C1 N1 Ga1 117.74(14) . . ?
C5 N1 Ga1 124.97(15) . . ?
C5 N1 C1 117.00(19) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(2) . . ?
N2 C10 H10 118.6 . . ?
N2 C10 C9 122.8(2) . . ?
C9 C10 H10 118.6 . . ?
C2 C3 C3 121.64(14) . 4_656 ?
C4 C3 C2 117.0(2) . . ?
C4 C3 C3 121.37(14) . 4_656 ?
C9 C8 C8 122.5(3) . 4_554 ?
C7 C8 C8 119.9(3) . 4_554 ?
C7 C8 C9 117.5(2) . . ?
N1 C1 C2 123.5(2) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C10 N2 Ga1 124.14(16) . . ?
C10 N2 C6 117.0(2) . . ?
C6 N2 Ga1 118.80(17) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C7 H7 120.5 . . ?
C6 C7 C8 119.0(2) . . ?
C6 C7 H7 120.5 . . ?
N1 C5 H5 118.7 . . ?
N1 C5 C4 122.7(2) . . ?
C4 C5 H5 118.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
N2 C6 C7 123.8(3) . . ?
N2 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 N1 C1 C2 174.28(17) . . . . ?
Ga1 N1 C5 C4 -173.41(19) . . . . ?
Ga1 N2 C6 C7 -177.0(3) . . . . ?
N1 C5 C4 C3 -0.4(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C10 N2 C6 C7 1.7(5) . . . . ?
C3 C2 C1 N1 -0.4(3) . . . . ?
C3 C3 C4 C5 179.4(3) 4_656 . . . ?
C8 C8 C9 C10 175.88(18) 4_554 . . . ?
C8 C8 C7 C6 -174.8(3) 4_554 . . . ?
C8 C7 C6 N2 -2.0(6) . . . . ?
C1 N1 C5 C4 0.3(4) . . . . ?
C1 C2 C3 C3 -179.0(2) . . . 4_656 ?
C1 C2 C3 C4 0.3(3) . . . . ?
N2 C10 C9 C8 -0.5(4) . . . . ?
C9 C10 N2 Ga1 178.19(19) . . . . ?
C9 C10 N2 C6 -0.4(4) . . . . ?
C9 C8 C7 C6 1.0(5) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C5 N1 C1 C2 0.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1026692'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-09-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 Br2 Ga N4, Br4 Ga'
_chemical_formula_sum            'C20 H16 Br6 Ga2 N4'
_chemical_formula_weight         931.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.3192(2)
_cell_length_b                   22.5024(2)
_cell_length_c                   13.22420(10)
_cell_angle_alpha                90
_cell_angle_beta                 125.8230(10)
_cell_angle_gamma                90
_cell_volume                     5385.25(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5023
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      62.1156
_cell_measurement_theta_min      1.9604
_shelx_estimated_absorpt_T_max   0.562
_shelx_estimated_absorpt_T_min   0.422
_exptl_absorpt_coefficient_mu    13.025
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
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    2.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10148
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        62.181
_diffrn_reflns_theta_max         62.181
_diffrn_reflns_theta_min         3.134
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3003
_reflns_number_total             4164
_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       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_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    'SIR-97 (Altomare, 1999)'
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      0.901
_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)+(0.0436P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0735
_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), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
;
_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
C1 C 0.5000 0.0814(4) 0.2500 0.0203(18) Uani 1 2 d S T P . .
C2 C 0.5005(3) 0.1126(3) 0.1603(5) 0.0231(13) Uani 1 1 d . . . . .
H2 H 0.5012 0.0923 0.0979 0.028 Uiso 1 1 calc R . . . .
C3 C 0.5000(3) 0.1738(2) 0.1637(5) 0.0177(13) Uani 1 1 d . . . . .
H3 H 0.4996 0.1949 0.1012 0.021 Uiso 1 1 calc R . . . .
C4 C 0.6474(3) 0.2572(2) 0.4788(5) 0.0175(12) Uani 1 1 d . . . . .
H4 H 0.6437 0.2296 0.4209 0.021 Uiso 1 1 calc R . . . .
C5 C 0.7087(3) 0.2556(3) 0.6001(5) 0.0205(13) Uani 1 1 d . . . . .
H5 H 0.7456 0.2262 0.6262 0.025 Uiso 1 1 calc R . . . .
C6 C 0.7166(3) 0.2971(2) 0.6847(5) 0.0178(12) Uani 1 1 d . . . . .
C7 C 0.6602(3) 0.3381(2) 0.6428(5) 0.0189(13) Uani 1 1 d . . . . .
H7 H 0.6637 0.3674 0.6978 0.023 Uiso 1 1 calc R . . . .
C8 C 0.5989(3) 0.3357(2) 0.5203(5) 0.0190(13) Uani 1 1 d . . . . .
H8 H 0.5598 0.3630 0.4930 0.023 Uiso 1 1 calc R . . . .
C9 C 0.7819(3) 0.2975(2) 0.8164(5) 0.0169(12) Uani 1 1 d . . . . .
C10 C 0.5641(3) 0.4225(2) 0.3113(5) 0.0185(12) Uani 1 1 d . . . . .
H10 H 0.6093 0.4013 0.3514 0.022 Uiso 1 1 calc R . . . .
C11 C 0.5661(3) 0.4835(2) 0.3177(5) 0.0211(13) Uani 1 1 d . . . . .
H11 H 0.6120 0.5038 0.3677 0.025 Uiso 1 1 calc R . . . .
C12 C 0.5000 0.5152(3) 0.2500 0.0208(18) Uani 1 2 d S T P . .
C13 C 0.5000 0.5808(3) 0.2500 0.0184(18) Uani 1 2 d S T P . .
C14 C 0.4822(3) 0.6123(3) 0.1459(5) 0.0232(13) Uani 1 1 d . . . . .
H14 H 0.4683 0.5921 0.0721 0.028 Uiso 1 1 calc R . . . .
C15 C 0.4848(3) 0.6736(2) 0.1509(5) 0.0199(13) Uani 1 1 d . . . . .
H15 H 0.4754 0.6949 0.0810 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3489(3) 0.7600(2) 0.0239(5) 0.0165(12) Uani 1 1 d . . . . .
H16 H 0.3516 0.7335 0.0824 0.020 Uiso 1 1 calc R . . . .
C17 C 0.2888(3) 0.7568(3) -0.0982(5) 0.0198(13) Uani 1 1 d . . . . .
H17 H 0.2522 0.7272 -0.1243 0.024 Uiso 1 1 calc R . . . .
C18 C 0.3375(3) 0.8390(2) -0.1419(5) 0.0174(12) Uani 1 1 d . . . . .
H18 H 0.3341 0.8678 -0.1976 0.021 Uiso 1 1 calc R . . . .
C19 C 0.3983(3) 0.8381(2) -0.0183(5) 0.0163(12) Uani 1 1 d . . . . .
H19 H 0.4369 0.8660 0.0090 0.020 Uiso 1 1 calc R . . . .
C20 C 0.4405(3) 0.9228(2) 0.2232(5) 0.0174(12) Uani 1 1 d . . . . .
H20 H 0.3979 0.9017 0.2029 0.021 Uiso 1 1 calc R . . . .
C21 C 0.4394(3) 0.9842(2) 0.2243(5) 0.0180(13) Uani 1 1 d . . . . .
H21 H 0.3973 1.0046 0.2074 0.022 Uiso 1 1 calc R . . . .
C22 C 0.5000 1.0156(3) 0.2500 0.0181(18) Uani 1 2 d S T P . .
Br1 Br 0.87487(4) 0.50089(3) 0.90507(6) 0.03368(18) Uani 1 1 d . . . . .
Br2 Br 0.66635(4) 0.51864(4) 0.67444(6) 0.0480(2) Uani 1 1 d . . . . .
Br3 Br 0.77219(4) 0.59277(3) 0.99856(6) 0.03549(18) Uani 1 1 d . . . . .
Br4 Br 0.74381(3) 0.42568(3) 0.96299(6) 0.02913(17) Uani 1 1 d . . . . .
Br5 Br 0.58481(3) 0.30112(2) 0.18514(5) 0.01809(14) Uani 1 1 d . . . . .
Br6 Br 0.42189(3) 0.79569(2) 0.32764(5) 0.01798(14) Uani 1 1 d . . . . .
Ga1 Ga 0.76389(4) 0.51029(3) 0.88318(6) 0.02710(19) Uani 1 1 d . . . . .
Ga2 Ga 0.5000 0.29821(4) 0.2500 0.0133(2) Uani 1 2 d S T P . .
Ga3 Ga 0.5000 0.79868(4) 0.2500 0.0131(2) Uani 1 2 d S T P . .
N1 N 0.5000 0.2054(3) 0.2500 0.0150(14) Uani 1 2 d S T P . .
N2 N 0.5923(2) 0.29660(19) 0.4387(4) 0.0148(10) Uani 1 1 d . . . . .
N3 N 0.5000 0.3917(3) 0.2500 0.0183(15) Uani 1 2 d S T P . .
N4 N 0.5000 0.7041(3) 0.2500 0.0155(14) Uani 1 2 d S T P . .
N5 N 0.4043(2) 0.79920(18) 0.0644(4) 0.0134(10) Uani 1 1 d . . . . .
N6 N 0.5000 0.8916(3) 0.2500 0.0144(14) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(7) . ?
C1 C2 1.384(7) 2_655 ?
C1 C22 1.481(11) 1_545 ?
C2 H2 0.9500 . ?
C2 C3 1.378(8) . ?
C3 H3 0.9500 . ?
C3 N1 1.345(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(7) . ?
C4 N2 1.348(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(7) . ?
C6 C7 1.388(7) . ?
C6 C9 1.479(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(7) . ?
C8 H8 0.9500 . ?
C8 N2 1.332(7) . ?
C9 C17 1.391(7) 3_546 ?
C9 C18 1.384(7) 3_546 ?
C10 H10 0.9500 . ?
C10 C11 1.374(7) . ?
C10 N3 1.351(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(7) . ?
C12 C11 1.393(7) 2_655 ?
C12 C13 1.478(11) . ?
C13 C14 1.384(7) . ?
C13 C14 1.384(7) 2_655 ?
C14 H14 0.9500 . ?
C14 C15 1.380(7) . ?
C15 H15 0.9500 . ?
C15 N4 1.335(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(7) . ?
C16 N5 1.349(6) . ?
C17 C9 1.391(7) 3_454 ?
C17 H17 0.9500 . ?
C18 C9 1.384(7) 3_454 ?
C18 H18 0.9500 . ?
C18 C19 1.384(7) . ?
C19 H19 0.9500 . ?
C19 N5 1.345(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(7) . ?
C20 N6 1.352(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(7) . ?
C22 C1 1.481(11) 1_565 ?
C22 C21 1.380(7) 2_655 ?
Br1 Ga1 2.3289(9) . ?
Br2 Ga1 2.3153(10) . ?
Br3 Ga1 2.3402(10) . ?
Br4 Ga1 2.3436(10) . ?
Br5 Ga2 2.4947(5) . ?
Br6 Ga3 2.4886(5) . ?
Ga2 Br5 2.4947(5) 2_655 ?
Ga2 N1 2.088(6) . ?
Ga2 N2 2.111(4) . ?
Ga2 N2 2.111(4) 2_655 ?
Ga2 N3 2.104(6) . ?
Ga3 Br6 2.4885(5) 2_655 ?
Ga3 N4 2.127(6) . ?
Ga3 N5 2.109(4) 2_655 ?
Ga3 N5 2.109(4) . ?
Ga3 N6 2.091(6) . ?
N1 C3 1.345(6) 2_655 ?
N3 C10 1.351(6) 2_655 ?
N4 C15 1.335(6) 2_655 ?
N6 C20 1.352(6) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C2 119.1(8) . 2_655 ?
C2 C1 C22 120.4(4) 2_655 1_545 ?
C2 C1 C22 120.4(4) . 1_545 ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.3(6) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 117.9 . . ?
N1 C3 C2 124.1(5) . . ?
N1 C3 H3 117.9 . . ?
C5 C4 H4 118.9 . . ?
N2 C4 H4 118.9 . . ?
N2 C4 C5 122.3(5) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 118.0(5) . . ?
C5 C6 C9 121.7(5) . . ?
C7 C6 C9 120.3(5) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 118.6 . . ?
N2 C8 C7 122.7(5) . . ?
N2 C8 H8 118.6 . . ?
C17 C9 C6 121.1(5) 3_546 . ?
C18 C9 C6 120.7(5) 3_546 . ?
C18 C9 C17 118.2(5) 3_546 3_546 ?
C11 C10 H10 118.8 . . ?
N3 C10 H10 118.8 . . ?
N3 C10 C11 122.3(5) . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.1(5) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C11 118.5(7) 2_655 . ?
C11 C12 C13 120.7(4) 2_655 . ?
C11 C12 C13 120.7(4) . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 C12 120.8(4) 2_655 . ?
C14 C13 C14 118.4(7) . 2_655 ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(5) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 118.6 . . ?
N4 C15 C14 122.7(5) . . ?
N4 C15 H15 118.6 . . ?
C17 C16 H16 118.6 . . ?
N5 C16 H16 118.6 . . ?
N5 C16 C17 122.7(5) . . ?
C9 C17 H17 120.3 3_454 . ?
C16 C17 C9 119.3(5) . 3_454 ?
C16 C17 H17 120.3 . . ?
C9 C18 H18 120.3 3_454 . ?
C9 C18 C19 119.4(5) 3_454 . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 118.9 . . ?
N5 C19 C18 122.2(5) . . ?
N5 C19 H19 118.9 . . ?
C21 C20 H20 118.8 . . ?
N6 C20 H20 118.8 . . ?
N6 C20 C21 122.5(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(5) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C1 120.8(3) . 1_565 ?
C21 C22 C1 120.8(3) 2_655 1_565 ?
C21 C22 C21 118.3(7) 2_655 . ?
Br1 Ga1 Br3 108.56(4) . . ?
Br1 Ga1 Br4 109.88(4) . . ?
Br2 Ga1 Br1 110.19(4) . . ?
Br2 Ga1 Br3 111.92(4) . . ?
Br2 Ga1 Br4 107.98(4) . . ?
Br3 Ga1 Br4 108.28(4) . . ?
Br5 Ga2 Br5 176.99(5) 2_655 . ?
N1 Ga2 Br5 91.50(2) . . ?
N1 Ga2 Br5 91.50(2) . 2_655 ?
N1 Ga2 N2 89.02(12) . . ?
N1 Ga2 N2 89.02(12) . 2_655 ?
N1 Ga2 N3 180.0 . . ?
N2 Ga2 Br5 90.36(11) 2_655 . ?
N2 Ga2 Br5 89.69(11) . . ?
N2 Ga2 Br5 89.69(11) 2_655 2_655 ?
N2 Ga2 Br5 90.37(11) . 2_655 ?
N2 Ga2 N2 178.0(2) . 2_655 ?
N3 Ga2 Br5 88.50(2) . 2_655 ?
N3 Ga2 Br5 88.50(2) . . ?
N3 Ga2 N2 90.98(12) . . ?
N3 Ga2 N2 90.98(12) . 2_655 ?
Br6 Ga3 Br6 176.91(5) 2_655 . ?
N4 Ga3 Br6 88.45(2) . 2_655 ?
N4 Ga3 Br6 88.45(2) . . ?
N5 Ga3 Br6 90.20(11) 2_655 2_655 ?
N5 Ga3 Br6 90.20(11) . . ?
N5 Ga3 Br6 89.82(11) 2_655 . ?
N5 Ga3 Br6 89.82(11) . 2_655 ?
N5 Ga3 N4 90.32(11) . . ?
N5 Ga3 N4 90.32(11) 2_655 . ?
N5 Ga3 N5 179.4(2) . 2_655 ?
N6 Ga3 Br6 91.55(2) . . ?
N6 Ga3 Br6 91.55(2) . 2_655 ?
N6 Ga3 N4 180.0 . . ?
N6 Ga3 N5 89.68(11) . 2_655 ?
N6 Ga3 N5 89.68(11) . . ?
C3 N1 C3 116.1(6) 2_655 . ?
C3 N1 Ga2 122.0(3) . . ?
C3 N1 Ga2 122.0(3) 2_655 . ?
C4 N2 Ga2 120.7(3) . . ?
C8 N2 C4 118.3(4) . . ?
C8 N2 Ga2 121.0(3) . . ?
C10 N3 C10 118.3(6) . 2_655 ?
C10 N3 Ga2 120.9(3) . . ?
C10 N3 Ga2 120.9(3) 2_655 . ?
C15 N4 C15 118.0(6) 2_655 . ?
C15 N4 Ga3 121.0(3) . . ?
C15 N4 Ga3 121.0(3) 2_655 . ?
C16 N5 Ga3 121.8(3) . . ?
C19 N5 C16 118.0(4) . . ?
C19 N5 Ga3 120.1(3) . . ?
C20 N6 C20 117.5(6) . 2_655 ?
C20 N6 Ga3 121.3(3) . . ?
C20 N6 Ga3 121.3(3) 2_655 . ?

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
C1 C2 C3 N1 0.9(8) . . . . ?
C2 C1 C2 C3 -0.4(4) 2_655 . . . ?
C2 C3 N1 C3 -0.5(4) . . . 2_655 ?
C2 C3 N1 Ga2 179.5(4) . . . . ?
C4 C5 C6 C7 1.8(8) . . . . ?
C4 C5 C6 C9 -179.5(5) . . . . ?
C5 C4 N2 C8 1.1(8) . . . . ?
C5 C4 N2 Ga2 178.9(4) . . . . ?
C5 C6 C7 C8 0.5(8) . . . . ?
C5 C6 C9 C17 -77.5(7) . . . 3_546 ?
C5 C6 C9 C18 103.3(6) . . . 3_546 ?
C6 C7 C8 N2 -2.1(8) . . . . ?
C7 C6 C9 C17 101.2(6) . . . 3_546 ?
C7 C6 C9 C18 -78.0(7) . . . 3_546 ?
C7 C8 N2 C4 1.3(8) . . . . ?
C7 C8 N2 Ga2 -176.5(4) . . . . ?
C9 C6 C7 C8 -178.3(5) . . . . ?
C9 C18 C19 N5 -1.9(8) 3_454 . . . ?
C10 C11 C12 C11 2.7(4) . . . 2_655 ?
C10 C11 C12 C13 -177.3(4) . . . . ?
C11 C10 N3 C10 2.9(4) . . . 2_655 ?
C11 C10 N3 Ga2 -177.1(4) . . . . ?
C11 C12 C13 C14 -72.7(4) . . . 2_655 ?
C11 C12 C13 C14 107.3(4) 2_655 . . 2_655 ?
C11 C12 C13 C14 107.3(4) . . . . ?
C11 C12 C13 C14 -72.7(4) 2_655 . . . ?
C12 C13 C14 C15 -178.3(4) . . . . ?
C13 C14 C15 N4 -3.7(8) . . . . ?
C14 C13 C14 C15 1.7(4) 2_655 . . . ?
C14 C15 N4 C15 1.9(4) . . . 2_655 ?
C14 C15 N4 Ga3 -178.1(4) . . . . ?
C17 C16 N5 C19 2.7(8) . . . . ?
C17 C16 N5 Ga3 -175.2(4) . . . . ?
C18 C19 N5 C16 0.1(7) . . . . ?
C18 C19 N5 Ga3 178.0(4) . . . . ?
C20 C21 C22 C1 179.1(3) . . . 1_565 ?
C20 C21 C22 C21 -0.9(3) . . . 2_655 ?
C21 C20 N6 C20 -0.9(4) . . . 2_655 ?
C21 C20 N6 Ga3 179.1(4) . . . . ?
C22 C1 C2 C3 179.6(4) 1_545 . . . ?
N2 C4 C5 C6 -2.6(8) . . . . ?
N3 C10 C11 C12 -5.7(8) . . . . ?
N5 C16 C17 C9 -3.6(8) . . . 3_454 ?
N6 C20 C21 C22 1.9(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1026693'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-09-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'0.5(C40 H32 Cl4 Ga2 N8), 0.5(Cl8 Ga2), 2(C10 H8 N2)'
_chemical_formula_sum            'C40 H32 Cl6 Ga2 N8'
_chemical_formula_weight         976.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.34720(10)
_cell_length_b                   15.88050(10)
_cell_length_c                   16.08530(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4175.77(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14553
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.4740
_cell_measurement_theta_min      3.8522
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.443
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.3206
_exptl_crystal_size_mid          0.2045
_exptl_crystal_size_min          0.1542
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27755
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.578
_diffrn_reflns_theta_max         66.578
_diffrn_reflns_theta_min         3.855
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3369
_reflns_number_total             3689
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.045
_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)+(0.0394P)²+1.6993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cl3A(0.5) Cl4A(0.5) Cl3B(0.5) Cl4B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C6(H6), C7(H7), C1(H1), C5(H5), C18(H18), C15(H15), C12(H12),
 C2(H2), C20(H20), C16(H16), C11(H11), C10(H10), C17(H17), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.49656(2) 0.7500 0.2500 0.01544(9) Uani 1 2 d S T P . .
Ga2 Ga 0.51804(2) 0.7500 -0.2500 0.04295(12) Uani 1 2 d S T P . .
Cl1 Cl 0.63839(3) 0.7500 0.2500 0.02010(12) Uani 1 2 d S T P . .
Cl2 Cl 0.35582(3) 0.7500 0.2500 0.02024(12) Uani 1 2 d S T P . .
Cl3A Cl 0.60575(13) 0.72970(15) -0.15274(14) 0.0522(4) Uani 0.5 1 d . . . A 1
Cl4A Cl 0.45321(17) 0.62597(13) -0.24892(17) 0.0706(6) Uani 0.5 1 d . . . A 1
Cl3B Cl 0.58163(18) 0.74934(19) -0.12959(16) 0.0791(8) Uani 0.5 1 d . . . A 2
Cl4B Cl 0.43405(13) 0.65222(13) -0.27074(15) 0.0616(5) Uani 0.5 1 d . . . A 2
N1 N 0.49673(7) 0.65663(7) 0.34290(7) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.49783(7) 0.65581(7) 0.15783(8) 0.0178(3) Uani 1 1 d . . . . .
N5 N 0.70147(11) 0.28101(9) 0.02110(10) 0.0428(4) Uani 1 1 d . . . . .
C9 C 0.55043(9) 0.60282(9) 0.02960(9) 0.0246(3) Uani 1 1 d . . . . .
H9 H 0.5861 0.6103 -0.0164 0.030 Uiso 1 1 calc R . . . .
N4 N 0.7500 0.5000 0.74604(13) 0.0503(7) Uani 1 2 d S T P . .
C19 C 0.73976(9) 0.45428(10) 0.02264(10) 0.0258(3) Uani 1 1 d . . . . .
C3 C 0.49930(8) 0.53308(9) 0.46727(9) 0.0183(3) Uani 1 1 d . . . . .
N3 N 0.7500 0.5000 0.30299(12) 0.0312(4) Uani 1 2 d S T P . .
C4 C 0.54795(9) 0.52688(9) 0.39650(9) 0.0214(3) Uani 1 1 d . . . . .
H4 H 0.5826 0.4794 0.3891 0.026 Uiso 1 1 calc R . . . .
C6 C 0.44797(9) 0.58869(9) 0.16152(9) 0.0218(3) Uani 1 1 d . . . . .
H6 H 0.4109 0.5843 0.2068 0.026 Uiso 1 1 calc R . . . .
C14 C 0.7500 0.5000 0.57063(14) 0.0282(5) Uani 1 2 d S T P . .
C7 C 0.44845(9) 0.52596(9) 0.10232(9) 0.0231(3) Uani 1 1 d . . . . .
H7 H 0.4138 0.4783 0.1086 0.028 Uiso 1 1 calc R . . . .
C1 C 0.44883(9) 0.66301(9) 0.41076(9) 0.0226(3) Uani 1 1 d . . . . .
H1 H 0.4131 0.7100 0.4154 0.027 Uiso 1 1 calc R . . . .
C13 C 0.7500 0.5000 0.47816(15) 0.0247(4) Uani 1 2 d S T P . .
C5 C 0.54602(9) 0.58935(9) 0.33718(9) 0.0202(3) Uani 1 1 d . . . . .
H5 H 0.5810 0.5846 0.2903 0.024 Uiso 1 1 calc R . . . .
C18 C 0.74285(9) 0.40689(10) -0.05021(10) 0.0284(3) Uani 1 1 d . . . . .
H18 H 0.7580 0.4327 -0.1012 0.034 Uiso 1 1 calc R . . . .
C15 C 0.78319(12) 0.43374(11) 0.61592(11) 0.0376(4) Uani 1 1 d . . . . .
H15 H 0.8069 0.3870 0.5880 0.045 Uiso 1 1 calc R . . . .
C12 C 0.74746(9) 0.42511(10) 0.43294(10) 0.0262(3) Uani 1 1 d . . . . .
H12 H 0.7460 0.3724 0.4608 0.031 Uiso 1 1 calc R . . . .
C8 C 0.49959(8) 0.53230(9) 0.03337(9) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.44947(9) 0.60428(9) 0.47367(9) 0.0234(3) Uani 1 1 d . . . . .
H2 H 0.4161 0.6121 0.5214 0.028 Uiso 1 1 calc R . . . .
C20 C 0.71665(12) 0.41216(11) 0.09468(11) 0.0368(4) Uani 1 1 d . . . . .
H20 H 0.7133 0.4414 0.1461 0.044 Uiso 1 1 calc R . . . .
C16 C 0.78142(14) 0.43636(12) 0.70201(12) 0.0476(5) Uani 1 1 d . . . . .
H16 H 0.8039 0.3900 0.7316 0.057 Uiso 1 1 calc R . . . .
C11 C 0.74715(9) 0.42844(10) 0.34703(10) 0.0285(3) Uani 1 1 d . . . . .
H11 H 0.7448 0.3768 0.3174 0.034 Uiso 1 1 calc R . . . .
C10 C 0.54893(9) 0.66150(9) 0.09244(9) 0.0233(3) Uani 1 1 d . . . . .
H10 H 0.5854 0.7079 0.0896 0.028 Uiso 1 1 calc R . . . .
C17 C 0.72372(11) 0.32215(11) -0.04770(11) 0.0345(4) Uani 1 1 d . . . . .
H17 H 0.7266 0.2912 -0.0982 0.041 Uiso 1 1 calc R . . . .
C21 C 0.69859(14) 0.32696(11) 0.09070(12) 0.0450(5) Uani 1 1 d . . . . .
H21 H 0.6831 0.2994 0.1407 0.054 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
Ga1 Cl1 2.3186(5) . ?
Ga1 Cl2 2.3006(5) . ?
Ga1 N1 2.1052(12) 3_565 ?
Ga1 N1 2.1052(12) . ?
Ga1 N2 2.1061(12) . ?
Ga1 N2 2.1062(12) 3_565 ?
Ga2 Cl3A 2.146(2) . ?
Ga2 Cl3A 2.146(2) 3_564 ?
Ga2 Cl4A 2.237(3) . ?
Ga2 Cl4A 2.237(3) 3_564 ?
Ga2 Cl3B 2.198(3) . ?
Ga2 Cl3B 2.198(3) 3_564 ?
Ga2 Cl4B 2.099(2) . ?
Ga2 Cl4B 2.099(2) 3_564 ?
N1 C1 1.3472(19) . ?
N1 C5 1.3413(18) . ?
N2 C6 1.3432(19) . ?
N2 C10 1.3462(19) . ?
N5 C17 1.336(2) . ?
N5 C21 1.337(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.396(2) . ?
C9 C10 1.375(2) . ?
N4 C16 1.337(2) . ?
N4 C16 1.337(2) 2_665 ?
C19 C19 1.490(3) 2_665 ?
C19 C18 1.394(2) . ?
C19 C20 1.390(2) . ?
C3 C3 1.488(3) 5_666 ?
C3 C4 1.392(2) . ?
C3 C2 1.397(2) . ?
N3 C11 1.340(2) 2_665 ?
N3 C11 1.340(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(2) . ?
C14 C13 1.487(3) . ?
C14 C15 1.390(2) . ?
C14 C15 1.390(2) 2_665 ?
C7 H7 0.9500 . ?
C7 C8 1.392(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(2) . ?
C13 C12 1.395(2) 2_665 ?
C13 C12 1.395(2) . ?
C5 H5 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(2) . ?
C8 C8 1.485(3) 5_665 ?
C2 H2 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C17 H17 0.9500 . ?
C21 H21 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 180.0 . . ?
N1 Ga1 Cl1 89.92(3) . . ?
N1 Ga1 Cl1 89.92(3) 3_565 . ?
N1 Ga1 Cl2 90.08(3) . . ?
N1 Ga1 Cl2 90.08(3) 3_565 . ?
N1 Ga1 N1 179.85(6) . 3_565 ?
N1 Ga1 N2 89.97(5) . . ?
N1 Ga1 N2 90.03(5) 3_565 . ?
N1 Ga1 N2 90.03(5) . 3_565 ?
N1 Ga1 N2 89.97(5) 3_565 3_565 ?
N2 Ga1 Cl1 89.43(3) . . ?
N2 Ga1 Cl1 89.43(3) 3_565 . ?
N2 Ga1 Cl2 90.57(3) 3_565 . ?
N2 Ga1 Cl2 90.57(3) . . ?
N2 Ga1 N2 178.86(6) . 3_565 ?
Cl3A Ga2 Cl3A 96.18(11) . 3_564 ?
Cl3A Ga2 Cl4A 100.28(9) . . ?
Cl3A Ga2 Cl4A 117.03(9) . 3_564 ?
Cl3A Ga2 Cl4A 100.28(9) 3_564 3_564 ?
Cl3A Ga2 Cl4A 117.03(9) 3_564 . ?
Cl4A Ga2 Cl4A 123.44(12) . 3_564 ?
Cl3B Ga2 Cl3B 123.55(14) 3_564 . ?
Cl4B Ga2 Cl3B 99.95(10) . 3_564 ?
Cl4B Ga2 Cl3B 116.47(10) . . ?
Cl4B Ga2 Cl3B 99.95(10) 3_564 . ?
Cl4B Ga2 Cl3B 116.47(10) 3_564 3_564 ?
Cl4B Ga2 Cl4B 98.31(12) 3_564 . ?
C1 N1 Ga1 121.43(9) . . ?
C5 N1 Ga1 120.88(9) . . ?
C5 N1 C1 117.69(12) . . ?
C6 N2 Ga1 121.77(9) . . ?
C6 N2 C10 117.66(12) . . ?
C10 N2 Ga1 120.57(9) . . ?
C17 N5 C21 115.88(15) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.07(14) . . ?
C16 N4 C16 116.0(2) 2_665 . ?
C18 C19 C19 121.20(10) . 2_665 ?
C20 C19 C19 121.99(10) . 2_665 ?
C20 C19 C18 116.81(15) . . ?
C4 C3 C3 121.35(16) . 5_666 ?
C4 C3 C2 116.77(13) . . ?
C2 C3 C3 121.88(16) . 5_666 ?
C11 N3 C11 116.2(2) . 2_665 ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.18(13) . . ?
C5 C4 H4 119.9 . . ?
N2 C6 H6 118.7 . . ?
N2 C6 C7 122.66(13) . . ?
C7 C6 H6 118.7 . . ?
C15 C14 C13 121.60(11) 2_665 . ?
C15 C14 C13 121.60(11) . . ?
C15 C14 C15 116.8(2) . 2_665 ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.09(13) . . ?
C8 C7 H7 120.0 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.71(13) . . ?
C2 C1 H1 118.6 . . ?
C12 C13 C14 121.44(11) . . ?
C12 C13 C14 121.44(11) 2_665 . ?
C12 C13 C12 117.1(2) . 2_665 ?
N1 C5 C4 122.69(13) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.54(16) . . ?
C17 C18 H18 120.2 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.53(17) . . ?
C16 C15 H15 120.2 . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119.26(15) . . ?
C11 C12 H12 120.4 . . ?
C9 C8 C8 121.17(16) . 5_665 ?
C7 C8 C9 116.75(14) . . ?
C7 C8 C8 122.08(16) . 5_665 ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 119.91(13) . . ?
C1 C2 H2 120.0 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.27(16) . . ?
C21 C20 H20 120.4 . . ?
N4 C16 C15 124.06(18) . . ?
N4 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
N3 C11 C12 124.09(15) . . ?
N3 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
N2 C10 C9 122.69(13) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N5 C17 C18 124.19(16) . . ?
N5 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
N5 C21 C20 124.31(17) . . ?
N5 C21 H21 117.8 . . ?
C20 C21 H21 117.8 . . ?

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
Ga1 N1 C1 C2 -177.98(11) . . . . ?
Ga1 N1 C5 C4 -179.94(11) . . . . ?
Ga1 N2 C6 C7 -179.31(11) . . . . ?
Ga1 N2 C10 C9 -178.19(12) . . . . ?
N1 C1 C2 C3 -2.1(2) . . . . ?
N2 C6 C7 C8 -2.7(2) . . . . ?
C19 C19 C18 C17 179.76(17) 2_665 . . . ?
C19 C19 C20 C21 -179.80(19) 2_665 . . . ?
C19 C18 C17 N5 0.3(3) . . . . ?
C19 C20 C21 N5 -0.2(3) . . . . ?
C3 C3 C4 C5 -179.45(16) 5_666 . . . ?
C3 C3 C2 C1 -178.60(16) 5_666 . . . ?
C3 C4 C5 N1 -2.0(2) . . . . ?
C4 C3 C2 C1 1.5(2) . . . . ?
C6 N2 C10 C9 1.4(2) . . . . ?
C6 C7 C8 C9 1.8(2) . . . . ?
C6 C7 C8 C8 -178.04(16) . . . 5_665 ?
C14 C13 C12 C11 179.67(10) . . . . ?
C14 C15 C16 N4 -0.7(3) . . . . ?
C1 N1 C5 C4 1.4(2) . . . . ?
C13 C14 C15 C16 -179.68(14) . . . . ?
C13 C12 C11 N3 0.7(2) . . . . ?
C5 N1 C1 C2 0.7(2) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C15 C14 C13 C12 29.27(11) 2_665 . . 2_665 ?
C15 C14 C13 C12 -150.73(11) 2_665 . . . ?
C15 C14 C13 C12 29.28(11) . . . . ?
C15 C14 C13 C12 -150.72(11) . . . 2_665 ?
C15 C14 C15 C16 0.32(14) 2_665 . . . ?
C12 C13 C12 C11 -0.33(10) 2_665 . . . ?
C8 C9 C10 N2 -2.2(2) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C20 C19 C18 C17 -0.3(2) . . . . ?
C16 N4 C16 C15 0.35(15) 2_665 . . . ?
C11 N3 C11 C12 -0.36(11) 2_665 . . . ?
C10 N2 C6 C7 1.1(2) . . . . ?
C10 C9 C8 C7 0.6(2) . . . . ?
C10 C9 C8 C8 -179.59(16) . . . 5_665 ?
C17 N5 C21 C20 0.2(3) . . . . ?
C21 N5 C17 C18 -0.3(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_j
_database_code_depnum_ccdc_archive 'CCDC 1026694'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-09-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 Al2 Cl6 N2'
_chemical_formula_sum            'C10 H8 Al2 Cl6 N2'
_chemical_formula_weight         422.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5509(2)
_cell_length_b                   11.95200(10)
_cell_length_c                   18.5778(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3452.95(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6950
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.4074
_cell_measurement_theta_min      3.6951
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.993
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15564
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.512
_diffrn_reflns_theta_max         66.512
_diffrn_reflns_theta_min         4.760
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2630
_reflns_number_total             3018
_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, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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    'SIR-97 (Altomare, 1999)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.084
_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)+(0.0393P)²+0.3528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0805
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_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
C1 C 0.74151(13) 0.34105(17) 0.15728(13) 0.0263(5) Uani 1 1 d . . . . .
H1 H 0.7681 0.4020 0.1814 0.032 Uiso 1 1 calc R . . . .
C2 C 0.75338(13) 0.17632(17) 0.09204(12) 0.0258(5) Uani 1 1 d . . . . .
H2 H 0.7884 0.1214 0.0695 0.031 Uiso 1 1 calc R . . . .
C3 C 0.66540(13) 0.16500(17) 0.08891(13) 0.0264(5) Uani 1 1 d . . . . .
H3 H 0.6403 0.1031 0.0647 0.032 Uiso 1 1 calc R . . . .
C4 C 0.65287(13) 0.33538(17) 0.15536(13) 0.0252(5) Uani 1 1 d . . . . .
H4 H 0.6191 0.3925 0.1769 0.030 Uiso 1 1 calc R . . . .
C5 C 0.61358(13) 0.24533(17) 0.12160(11) 0.0237(5) Uani 1 1 d . . . . .
C6 C 0.51865(13) 0.23184(17) 0.12168(11) 0.0219(4) Uani 1 1 d . . . . .
C7 C 0.46404(13) 0.31692(17) 0.09869(12) 0.0236(4) Uani 1 1 d . . . . .
H7 H 0.4870 0.3858 0.0818 0.028 Uiso 1 1 calc R . . . .
C8 C 0.48296(13) 0.13234(17) 0.14575(13) 0.0247(4) Uani 1 1 d . . . . .
H8 H 0.5188 0.0726 0.1612 0.030 Uiso 1 1 calc R . . . .
C9 C 0.37685(13) 0.30044(17) 0.10057(12) 0.0241(4) Uani 1 1 d . . . . .
H9 H 0.3399 0.3587 0.0846 0.029 Uiso 1 1 calc R . . . .
C10 C 0.39476(13) 0.12141(17) 0.14697(13) 0.0247(4) Uani 1 1 d . . . . .
H10 H 0.3705 0.0536 0.1642 0.030 Uiso 1 1 calc R . . . .
N1 N 0.79159(11) 0.26280(14) 0.12598(9) 0.0239(4) Uani 1 1 d . . . . .
N2 N 0.34171(10) 0.20336(14) 0.12460(10) 0.0223(4) Uani 1 1 d . . . . .
Al1 Al 0.91617(4) 0.28050(5) 0.12482(4) 0.02367(16) Uani 1 1 d . . . . .
Al2 Al 0.21880(4) 0.17463(5) 0.12297(3) 0.02304(16) Uani 1 1 d . . . . .
Cl1 Cl 0.93890(3) 0.38984(4) 0.03785(3) 0.02809(14) Uani 1 1 d . . . . .
Cl2 Cl 0.96472(4) 0.11687(5) 0.11149(4) 0.0462(2) Uani 1 1 d . . . . .
Cl3 Cl 0.94659(3) 0.35726(5) 0.22382(3) 0.03148(15) Uani 1 1 d . . . . .
Cl4 Cl 0.15983(3) 0.33334(4) 0.11670(4) 0.03884(18) Uani 1 1 d . . . . .
Cl5 Cl 0.19661(3) 0.07621(4) 0.02980(3) 0.02981(15) Uani 1 1 d . . . . .
Cl6 Cl 0.19456(4) 0.08730(5) 0.21987(3) 0.03665(16) 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
C1 H1 0.9500 . ?
C1 C4 1.381(3) . ?
C1 N1 1.349(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(3) . ?
C2 N1 1.349(3) . ?
C3 H3 0.9500 . ?
C3 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 C6 1.485(3) . ?
C6 C7 1.392(3) . ?
C6 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C9 1.371(3) . ?
C8 H8 0.9500 . ?
C8 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C9 N2 1.358(3) . ?
C10 H10 0.9500 . ?
C10 N2 1.346(3) . ?
N1 Al1 1.9489(18) . ?
N2 Al2 1.9422(18) . ?
Al1 Cl1 2.1079(8) . ?
Al1 Cl2 2.1109(8) . ?
Al1 Cl3 2.1091(9) . ?
Al2 Cl4 2.1102(8) . ?
Al2 Cl5 2.1209(8) . ?
Al2 Cl6 2.1147(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 H1 119.0 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C4 122.10(19) . . ?
C3 C2 H2 118.9 . . ?
N1 C2 H2 118.9 . . ?
N1 C2 C3 122.22(19) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C5 119.3(2) . . ?
C5 C3 H3 120.4 . . ?
C1 C4 H4 120.3 . . ?
C1 C4 C5 119.30(19) . . ?
C5 C4 H4 120.3 . . ?
C3 C5 C6 120.05(19) . . ?
C4 C5 C3 118.49(19) . . ?
C4 C5 C6 121.43(19) . . ?
C7 C6 C5 121.79(18) . . ?
C8 C6 C5 119.43(18) . . ?
C8 C6 C7 118.77(19) . . ?
C6 C7 H7 120.3 . . ?
C9 C7 C6 119.39(19) . . ?
C9 C7 H7 120.3 . . ?
C6 C8 H8 120.5 . . ?
C10 C8 C6 119.02(19) . . ?
C10 C8 H8 120.5 . . ?
C7 C9 H9 119.0 . . ?
N2 C9 C7 121.96(19) . . ?
N2 C9 H9 119.0 . . ?
C8 C10 H10 118.8 . . ?
N2 C10 C8 122.40(18) . . ?
N2 C10 H10 118.8 . . ?
C1 N1 Al1 120.23(14) . . ?
C2 N1 C1 118.59(18) . . ?
C2 N1 Al1 121.06(14) . . ?
C9 N2 Al2 122.82(14) . . ?
C10 N2 C9 118.45(17) . . ?
C10 N2 Al2 118.64(14) . . ?
N1 Al1 Cl1 104.03(6) . . ?
N1 Al1 Cl2 104.85(6) . . ?
N1 Al1 Cl3 105.10(6) . . ?
Cl1 Al1 Cl2 115.12(4) . . ?
Cl1 Al1 Cl3 111.17(3) . . ?
Cl3 Al1 Cl2 115.15(4) . . ?
N2 Al2 Cl4 105.64(6) . . ?
N2 Al2 Cl5 105.72(6) . . ?
N2 Al2 Cl6 104.44(6) . . ?
Cl4 Al2 Cl5 112.51(4) . . ?
Cl4 Al2 Cl6 114.41(4) . . ?
Cl6 Al2 Cl5 113.08(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C4 C5 C3 -1.8(3) . . . . ?
C1 C4 C5 C6 176.4(2) . . . . ?
C2 C3 C5 C4 1.0(3) . . . . ?
C2 C3 C5 C6 -177.20(19) . . . . ?
C3 C2 N1 C1 -0.5(3) . . . . ?
C3 C2 N1 Al1 -176.60(17) . . . . ?
C3 C5 C6 C7 -128.6(2) . . . . ?
C3 C5 C6 C8 51.9(3) . . . . ?
C4 C1 N1 C2 -0.2(3) . . . . ?
C4 C1 N1 Al1 175.84(17) . . . . ?
C4 C5 C6 C7 53.2(3) . . . . ?
C4 C5 C6 C8 -126.3(2) . . . . ?
C5 C6 C7 C9 -179.3(2) . . . . ?
C5 C6 C8 C10 178.7(2) . . . . ?
C6 C7 C9 N2 0.3(3) . . . . ?
C6 C8 C10 N2 1.0(3) . . . . ?
C7 C6 C8 C10 -0.8(3) . . . . ?
C7 C9 N2 C10 -0.1(3) . . . . ?
C7 C9 N2 Al2 -176.55(17) . . . . ?
C8 C6 C7 C9 0.2(3) . . . . ?
C8 C10 N2 C9 -0.6(3) . . . . ?
C8 C10 N2 Al2 176.02(17) . . . . ?
N1 C1 C4 C5 1.4(3) . . . . ?
N1 C2 C3 C5 0.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1026695'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-09-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 Cl6 Ga2 N2'
_chemical_formula_sum            'C10 H8 Cl6 Ga2 N2'
_chemical_formula_weight         508.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5909(7)
_cell_length_b                   11.9714(6)
_cell_length_c                   18.6015(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3471.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3263
_cell_measurement_temperature    123.05(10)
_cell_measurement_theta_max      29.2065
_cell_measurement_theta_min      3.1121
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8910
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         29.271
_diffrn_reflns_theta_min         3.118
_diffrn_ambient_temperature      123.05(10)
_diffrn_detector_area_resol_mean 5.2715
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -89.00   17.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5783  -19.0000   60.0000 106
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0183486000
_diffrn_orient_matrix_UB_12      -0.0240591000
_diffrn_orient_matrix_UB_13      0.0312543000
_diffrn_orient_matrix_UB_21      0.0092135000
_diffrn_orient_matrix_UB_22      -0.0541133000
_diffrn_orient_matrix_UB_23      -0.0134777000
_diffrn_orient_matrix_UB_31      0.0406002000
_diffrn_orient_matrix_UB_32      0.0013754000
_diffrn_orient_matrix_UB_33      0.0172057000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3227
_reflns_number_total             3942
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0559
_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:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10)
;
_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
C1 C 0.25916(14) 0.3412(2) 0.84218(12) 0.0189(5) Uani 1 1 d . . . . .
H1 H 0.2328 0.4021 0.8180 0.023 Uiso 1 1 calc R . . . .
C2 C 0.34749(14) 0.3352(2) 0.84439(13) 0.0199(5) Uani 1 1 d . . . . .
H2 H 0.3814 0.3922 0.8231 0.024 Uiso 1 1 calc R . . . .
C3 C 0.38612(14) 0.2452(2) 0.87796(11) 0.0159(5) Uani 1 1 d . . . . .
C4 C 0.33441(14) 0.1654(2) 0.91021(12) 0.0190(5) Uani 1 1 d . . . . .
H4 H 0.3593 0.1033 0.9342 0.023 Uiso 1 1 calc R . . . .
C5 C 0.24700(15) 0.1770(2) 0.90728(12) 0.0199(5) Uani 1 1 d . . . . .
H5 H 0.2120 0.1224 0.9300 0.024 Uiso 1 1 calc R . . . .
C6 C 0.62259(15) 0.2991(2) 0.90073(12) 0.0173(5) Uani 1 1 d . . . . .
H6 H 0.6595 0.3566 0.9176 0.021 Uiso 1 1 calc R . . . .
C7 C 0.53541(14) 0.3160(2) 0.90229(12) 0.0165(5) Uani 1 1 d . . . . .
H7 H 0.5126 0.3844 0.9196 0.020 Uiso 1 1 calc R . . . .
C8 C 0.48117(14) 0.2323(2) 0.87838(11) 0.0147(5) Uani 1 1 d . . . . .
C9 C 0.51713(14) 0.1338(2) 0.85339(12) 0.0170(5) Uani 1 1 d . . . . .
H9 H 0.4814 0.0748 0.8369 0.020 Uiso 1 1 calc R . . . .
C10 C 0.60475(14) 0.1221(2) 0.85254(12) 0.0175(5) Uani 1 1 d . . . . .
H10 H 0.6290 0.0546 0.8349 0.021 Uiso 1 1 calc R . . . .
N1 N 0.20916(12) 0.26317(17) 0.87327(9) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.65704(12) 0.20375(16) 0.87607(9) 0.0151(4) Uani 1 1 d . . . . .
Cl1 Cl 0.03346(4) 0.11467(6) 0.88848(4) 0.03940(19) Uani 1 1 d . . . . .
Cl2 Cl 0.05206(4) 0.35999(6) 0.77416(3) 0.02491(15) Uani 1 1 d . . . . .
Cl3 Cl 0.06009(4) 0.39273(5) 0.96334(3) 0.02185(14) Uani 1 1 d . . . . .
Cl4 Cl 0.80553(4) 0.07489(5) 0.97282(3) 0.02364(14) Uani 1 1 d . . . . .
Cl5 Cl 0.84153(4) 0.33669(6) 0.88530(4) 0.03272(17) Uani 1 1 d . . . . .
Cl6 Cl 0.80687(4) 0.08650(6) 0.77947(3) 0.03141(17) Uani 1 1 d . . . . .
Ga1 Ga 0.08215(2) 0.28142(2) 0.87484(2) 0.01667(8) Uani 1 1 d . . . . .
Ga2 Ga 0.78265(2) 0.17502(2) 0.87821(2) 0.01645(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.380(3) . ?
C1 N1 1.347(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 C4 1.386(3) . ?
C3 C8 1.490(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(3) . ?
C5 H5 0.9500 . ?
C5 N1 1.346(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(3) . ?
C6 N2 1.343(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C8 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(3) . ?
C10 H10 0.9500 . ?
C10 N2 1.346(3) . ?
N1 Ga1 1.9924(18) . ?
N2 Ga2 1.9888(18) . ?
Cl1 Ga1 2.1506(7) . ?
Cl2 Ga1 2.1476(6) . ?
Cl3 Ga1 2.1457(6) . ?
Cl4 Ga2 2.1590(6) . ?
Cl5 Ga2 2.1461(7) . ?
Cl6 Ga2 2.1539(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
C2 C1 H1 119.0 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 121.9(2) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 C8 121.1(2) . . ?
C4 C3 C8 120.3(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 118.9 . . ?
N1 C5 C4 122.1(2) . . ?
N1 C5 H5 118.9 . . ?
C7 C6 H6 119.1 . . ?
N2 C6 H6 119.1 . . ?
N2 C6 C7 121.8(2) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(2) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C3 122.3(2) . . ?
C7 C8 C9 118.4(2) . . ?
C9 C8 C3 119.2(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.2 . . ?
N2 C10 C9 121.6(2) . . ?
N2 C10 H10 119.2 . . ?
C1 N1 Ga1 120.37(16) . . ?
C5 N1 C1 118.6(2) . . ?
C5 N1 Ga1 120.84(16) . . ?
C6 N2 C10 119.1(2) . . ?
C6 N2 Ga2 122.28(16) . . ?
C10 N2 Ga2 118.50(16) . . ?
N1 Ga1 Cl1 104.52(6) . . ?
N1 Ga1 Cl2 104.62(5) . . ?
N1 Ga1 Cl3 103.81(6) . . ?
Cl2 Ga1 Cl1 115.61(3) . . ?
Cl3 Ga1 Cl1 115.42(3) . . ?
Cl3 Ga1 Cl2 111.22(3) . . ?
N2 Ga2 Cl4 105.97(5) . . ?
N2 Ga2 Cl5 105.45(6) . . ?
N2 Ga2 Cl6 103.92(5) . . ?
Cl5 Ga2 Cl4 112.33(3) . . ?
Cl5 Ga2 Cl6 114.90(3) . . ?
Cl6 Ga2 Cl4 113.14(3) . . ?

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
C1 C2 C3 C4 -1.9(3) . . . . ?
C1 C2 C3 C8 176.8(2) . . . . ?
C2 C1 N1 C5 -0.1(3) . . . . ?
C2 C1 N1 Ga1 175.47(17) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C8 C7 53.7(3) . . . . ?
C2 C3 C8 C9 -125.6(2) . . . . ?
C3 C4 C5 N1 0.7(4) . . . . ?
C3 C8 C9 C10 179.0(2) . . . . ?
C4 C3 C8 C7 -127.6(2) . . . . ?
C4 C3 C8 C9 53.1(3) . . . . ?
C4 C5 N1 C1 -1.0(3) . . . . ?
C4 C5 N1 Ga1 -176.60(17) . . . . ?
C6 C7 C8 C3 -179.5(2) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C6 N2 C10 -0.3(3) . . . . ?
C7 C6 N2 Ga2 -176.73(16) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C3 C4 C5 -177.9(2) . . . . ?
C8 C9 C10 N2 0.6(3) . . . . ?
C9 C10 N2 C6 -0.2(3) . . . . ?
C9 C10 N2 Ga2 176.30(17) . . . . ?
N1 C1 C2 C3 1.6(4) . . . . ?
N2 C6 C7 C8 0.5(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t
_database_code_depnum_ccdc_archive 'CCDC 1026696'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-09-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C10 H8 Al1.1 Cl6 Ga0.9 N2'
_chemical_formula_sum            'C10 H8 Al1.10 Cl6 Ga0.90 N2'
_chemical_formula_weight         461.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.581(5)
_cell_length_b                   11.971(5)
_cell_length_c                   18.613(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3472(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4349
_cell_measurement_temperature    423(2)
_cell_measurement_theta_max      51.3273
_cell_measurement_theta_min      2.8336
_cell_special_details            
;
;
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.401
_exptl_absorpt_correction_T_max  1.78224
_exptl_absorpt_correction_T_min  0.38238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
(compiled May 12 2006,14:43:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1810
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8242
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        21.088
_diffrn_reflns_theta_max         21.088
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_temperature      423.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1416
_reflns_number_total             1873
_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       'CrysAlis, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis, Oxford Diffraction Ltd.'
_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    'SIR-97 (Altomare, 1999)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Al1, Ga1}
{Al2, Ga2}
3. Uiso/Uaniso restraints and constraints
Uanis(Al1) = Uanis(Ga1)
Uanis(Al2) = Uanis(Ga2)
4. Others
 Fixed Sof: Al1(0.55) Al2(0.55) Ga1(0.45) Ga2(0.45)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.28234(4) 0.32530(5) 0.12230(3) 0.0242(2) Uani 0.55 1 d . . P A 1
Al2 Al -0.41740(4) 0.21890(5) 0.12500(3) 0.0250(2) Uani 0.55 1 d . . P B 1
Ga1 Ga 0.28234(4) 0.32530(5) 0.12230(3) 0.0242(2) Uani 0.45 1 d . . P A 2
Ga2 Ga -0.41740(4) 0.21890(5) 0.12500(3) 0.0250(2) Uani 0.45 1 d . . P B 2
Cl1 Cl 0.34090(6) 0.16517(8) 0.11575(6) 0.0359(3) Uani 1 1 d . . . . .
Cl2 Cl 0.30616(6) 0.41309(8) 0.21999(5) 0.0341(3) Uani 1 1 d . . . . .
Cl3 Cl 0.30441(6) 0.42448(7) 0.02850(5) 0.0272(3) Uani 1 1 d . . . . .
Cl4 Cl -0.46558(6) 0.38422(8) 0.11147(7) 0.0435(3) Uani 1 1 d . . . . .
Cl5 Cl -0.44723(6) 0.14147(8) 0.22476(5) 0.0285(3) Uani 1 1 d . . . . .
Cl6 Cl -0.43948(6) 0.10901(7) 0.03726(5) 0.0257(3) Uani 1 1 d . . . . .
N1 N 0.15761(17) 0.2969(2) 0.12425(14) 0.0181(7) Uani 1 1 d . . . . .
N2 N -0.29092(18) 0.2374(2) 0.12650(15) 0.0211(8) Uani 1 1 d . . . . .
C1 C 0.1227(2) 0.2008(3) 0.10037(18) 0.0207(9) Uani 1 1 d . . . . .
H1 H 0.1588 0.1441 0.0845 0.025 Uiso 1 1 calc R . . . .
C2 C 0.0356(2) 0.1841(3) 0.09877(18) 0.0197(9) Uani 1 1 d . . . . .
H2 H 0.0132 0.1168 0.0823 0.024 Uiso 1 1 calc R . . . .
C3 C -0.0182(2) 0.2677(3) 0.12171(18) 0.0185(9) Uani 1 1 d . . . . .
C4 C 0.0176(2) 0.3665(3) 0.14580(19) 0.0219(9) Uani 1 1 d . . . . .
H4 H -0.0175 0.4248 0.1610 0.026 Uiso 1 1 calc R . . . .
C5 C 0.1052(2) 0.3782(3) 0.14715(19) 0.0236(10) Uani 1 1 d . . . . .
H5 H 0.1288 0.4442 0.1644 0.028 Uiso 1 1 calc R . . . .
C6 C -0.2415(2) 0.1588(3) 0.15731(19) 0.0242(9) Uani 1 1 d . . . . .
H6 H -0.2675 0.0988 0.1804 0.029 Uiso 1 1 calc R . . . .
C7 C -0.1527(2) 0.1652(3) 0.1555(2) 0.0234(9) Uani 1 1 d . . . . .
H7 H -0.1195 0.1098 0.1768 0.028 Uiso 1 1 calc R . . . .
C8 C -0.1140(2) 0.2544(3) 0.12192(18) 0.0178(9) Uani 1 1 d . . . . .
C9 C -0.1648(2) 0.3340(3) 0.08974(19) 0.0243(10) Uani 1 1 d . . . . .
H9 H -0.1399 0.3946 0.0663 0.029 Uiso 1 1 calc R . . . .
C10 C -0.2531(2) 0.3232(3) 0.09246(19) 0.0252(9) Uani 1 1 d . . . . .
H10 H -0.2872 0.3767 0.0701 0.030 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
Al1 Cl1 2.1265(13) . ?
Al1 Cl2 2.1326(12) . ?
Al1 Cl3 2.1392(12) . ?
Al1 N1 1.973(3) . ?
Al2 Cl4 2.1315(14) . ?
Al2 Cl5 2.1268(12) . ?
Al2 Cl6 2.1251(11) . ?
Al2 N2 1.983(3) . ?
Ga1 Cl1 2.1265(13) . ?
Ga1 Cl2 2.1326(12) . ?
Ga1 Cl3 2.1392(12) . ?
Ga1 N1 1.973(3) . ?
Ga2 Cl4 2.1315(14) . ?
Ga2 Cl5 2.1268(12) . ?
Ga2 Cl6 2.1251(11) . ?
Ga2 N2 1.983(3) . ?
N1 C1 1.347(4) . ?
N1 C5 1.340(4) . ?
N2 C6 1.344(4) . ?
N2 C10 1.342(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(5) . ?
C3 C4 1.382(5) . ?
C3 C8 1.501(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(5) . ?
C8 C9 1.375(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(5) . ?
C10 H10 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
Cl1 Al1 Cl2 114.74(5) . . ?
Cl1 Al1 Cl3 112.61(5) . . ?
Cl2 Al1 Cl3 113.22(5) . . ?
N1 Al1 Cl1 105.55(9) . . ?
N1 Al1 Cl2 103.93(9) . . ?
N1 Al1 Cl3 105.61(8) . . ?
Cl5 Al2 Cl4 115.52(5) . . ?
Cl6 Al2 Cl4 115.27(5) . . ?
Cl6 Al2 Cl5 111.46(5) . . ?
N2 Al2 Cl4 104.34(10) . . ?
N2 Al2 Cl5 104.69(9) . . ?
N2 Al2 Cl6 103.94(9) . . ?
Cl1 Ga1 Cl2 114.74(5) . . ?
Cl1 Ga1 Cl3 112.61(5) . . ?
Cl2 Ga1 Cl3 113.22(5) . . ?
N1 Ga1 Cl1 105.55(9) . . ?
N1 Ga1 Cl2 103.93(9) . . ?
N1 Ga1 Cl3 105.61(8) . . ?
Cl5 Ga2 Cl4 115.52(5) . . ?
Cl6 Ga2 Cl4 115.27(5) . . ?
Cl6 Ga2 Cl5 111.46(5) . . ?
N2 Ga2 Cl4 104.34(10) . . ?
N2 Ga2 Cl5 104.69(9) . . ?
N2 Ga2 Cl6 103.94(9) . . ?
C1 N1 Al1 122.6(2) . . ?
C1 N1 Ga1 122.6(2) . . ?
C5 N1 Al1 118.8(2) . . ?
C5 N1 Ga1 118.8(2) . . ?
C5 N1 C1 118.6(3) . . ?
C6 N2 Al2 119.8(2) . . ?
C6 N2 Ga2 119.8(2) . . ?
C10 N2 Al2 121.0(2) . . ?
C10 N2 Ga2 121.0(2) . . ?
C10 N2 C6 119.0(3) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(3) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 C8 122.1(3) . . ?
C4 C3 C8 119.4(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N2 C6 H6 119.2 . . ?
N2 C6 C7 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C3 121.2(3) . . ?
C9 C8 C3 119.8(3) . . ?
C9 C8 C7 118.9(3) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 121.7(3) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C1 C2 -176.8(2) . . . . ?
Al1 N1 C5 C4 176.0(3) . . . . ?
Al2 N2 C6 C7 175.9(3) . . . . ?
Al2 N2 C10 C9 -176.5(3) . . . . ?
Ga1 N1 C1 C2 -176.8(2) . . . . ?
Ga1 N1 C5 C4 176.0(3) . . . . ?
Ga2 N2 C6 C7 175.9(3) . . . . ?
Ga2 N2 C10 C9 -176.5(3) . . . . ?
N1 C1 C2 C3 0.4(5) . . . . ?
N2 C6 C7 C8 0.5(5) . . . . ?
C1 N1 C5 C4 -1.0(5) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C8 -179.5(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C2 C3 C8 C7 53.4(5) . . . . ?
C2 C3 C8 C9 -128.3(4) . . . . ?
C3 C4 C5 N1 1.4(5) . . . . ?
C3 C8 C9 C10 -177.7(3) . . . . ?
C4 C3 C8 C7 -126.1(4) . . . . ?
C4 C3 C8 C9 52.2(5) . . . . ?
C5 N1 C1 C2 0.1(5) . . . . ?
C6 N2 C10 C9 -1.5(5) . . . . ?
C6 C7 C8 C3 177.0(3) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C8 C3 C4 C5 178.6(3) . . . . ?
C8 C9 C10 N2 0.8(5) . . . . ?
C10 N2 C6 C7 0.9(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT023_t                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      51.46 Deg.
RESPONSE: Theta was technically limited in the oldest version of CrysAlis 
due to the two source geometry of the Gemini device.
;
_vrf_THETM01_t                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Theta was technically limited in the oldest version of CrysAlis 
due to the two source geometry of the Gemini device.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1026697'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-09-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 Al2 Br6 N2'
_chemical_formula_sum            'C10 H8 Al2 Br6 N2'
_chemical_formula_weight         689.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.8192(4)
_cell_length_b                   16.4152(5)
_cell_length_c                   12.4071(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.580(4)
_cell_angle_gamma                90
_cell_volume                     1959.12(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    192.9
_cell_measurement_theta_max      62.0290
_cell_measurement_theta_min      3.6335
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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    2.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6804
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        62.115
_diffrn_reflns_theta_max         62.115
_diffrn_reflns_theta_min         4.526
_diffrn_ambient_temperature      192.9
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -        2.5071   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -98.00   -5.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   77.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega   58.00  152.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       84.3933   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   51.00  131.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       84.3933   77.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
  5 omega   61.00  154.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       84.3933   77.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega  -47.00   33.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       -2.5071  -82.0000  -98.0000 80

#__ type_ start__ end____ width___ exp.time_
  7 omega -117.00  -57.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   77.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega -158.00  -55.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -45.0000  -90.0000 103
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0579029000
_diffrn_orient_matrix_UB_12      0.0641797000
_diffrn_orient_matrix_UB_13      -0.0696509000
_diffrn_orient_matrix_UB_21      -0.0528364000
_diffrn_orient_matrix_UB_22      -0.0508064000
_diffrn_orient_matrix_UB_23      -0.1042443000
_diffrn_orient_matrix_UB_31      -0.1395491000
_diffrn_orient_matrix_UB_32      0.0460106000
_diffrn_orient_matrix_UB_33      -0.0183271000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2303
_reflns_number_total             2905
_reflns_odcompleteness_completeness 96.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_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, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.287
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.056
_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)+(0.1247P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1953
_refine_special_details          
;
All crystals were twinned. One with a very minor twin component was finally
processed resulting in slightly increased quality factors. For the same reason the weak separated reflections below 0.87 Ang were cut.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C9(H9), C7(H7), C10(H10), C5(H5), C4(H4), C6(H6)
;
_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
Br5 Br 0.83144(12) 0.22781(6) 0.84421(7) 0.0427(3) Uani 1 1 d . . . . .
Br3 Br -0.17029(14) -0.22150(6) 0.91844(9) 0.0566(4) Uani 1 1 d . . . . .
Br1 Br -0.34761(12) -0.01518(6) 0.91926(8) 0.0479(4) Uani 1 1 d . . . . .
Br6 Br 0.80420(13) 0.10984(7) 0.57840(7) 0.0493(4) Uani 1 1 d . . . . .
Br4 Br 0.61672(14) 0.31400(7) 0.58537(8) 0.0565(4) Uani 1 1 d . . . . .
Br2 Br -0.35698(14) -0.13001(7) 0.65049(8) 0.0599(4) Uani 1 1 d . . . . .
Al2 Al 0.6990(3) 0.19916(16) 0.67667(19) 0.0371(7) Uani 1 1 d . . . . .
Al1 Al -0.2401(3) -0.10488(16) 0.8247(2) 0.0384(7) Uani 1 1 d . . . . .
N2 N 0.5360(9) 0.1431(5) 0.7048(5) 0.0386(18) Uani 1 1 d . . . . .
C1 C -0.0327(11) 0.0243(6) 0.8465(7) 0.040(2) Uani 1 1 d . . . . .
H1 H -0.0897 0.0515 0.8885 0.048 Uiso 1 1 calc R . . . .
N1 N -0.0704(9) -0.0506(5) 0.8070(6) 0.0411(19) Uani 1 1 d . . . . .
C2 C 0.0843(10) 0.0626(5) 0.8285(7) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.1074 0.1150 0.8593 0.047 Uiso 1 1 calc R . . . .
C9 C 0.3540(12) 0.0449(7) 0.6572(8) 0.049(3) Uani 1 1 d . . . . .
H9 H 0.3124 0.0030 0.6087 0.059 Uiso 1 1 calc R . . . .
C7 C 0.3613(11) 0.1291(6) 0.8132(7) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.3243 0.1461 0.8746 0.049 Uiso 1 1 calc R . . . .
C10 C 0.4722(11) 0.0838(7) 0.6398(7) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.5102 0.0677 0.5785 0.056 Uiso 1 1 calc R . . . .
C5 C 0.0157(13) -0.0867(6) 0.7481(10) 0.058(3) Uani 1 1 d . . . . .
H5 H -0.0077 -0.1398 0.7201 0.070 Uiso 1 1 calc R . . . .
C8 C 0.2969(10) 0.0672(5) 0.7456(6) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.1682(10) 0.0270(5) 0.7672(7) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.1329(12) -0.0518(6) 0.7267(9) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.1897 -0.0800 0.6854 0.059 Uiso 1 1 calc R . . . .
C6 C 0.4789(11) 0.1658(6) 0.7915(7) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.5214 0.2083 0.8384 0.051 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
Br5 Al2 2.269(3) . ?
Br3 Al1 2.273(3) . ?
Br1 Al1 2.271(3) . ?
Br6 Al2 2.282(3) . ?
Br4 Al2 2.263(3) . ?
Br2 Al1 2.272(3) . ?
Al2 N2 1.938(9) . ?
Al1 N1 1.941(9) . ?
N2 C10 1.337(12) . ?
N2 C6 1.361(12) . ?
C1 H1 0.9500 . ?
C1 N1 1.347(12) . ?
C1 C2 1.367(14) . ?
N1 C5 1.358(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(15) . ?
C9 C8 1.378(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(13) . ?
C7 C6 1.376(15) . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.359(16) . ?
C8 C3 1.497(14) . ?
C3 C4 1.405(13) . ?
C4 H4 0.9500 . ?
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
Br5 Al2 Br6 112.65(13) . . ?
Br4 Al2 Br5 111.55(11) . . ?
Br4 Al2 Br6 114.97(11) . . ?
N2 Al2 Br5 106.0(2) . . ?
N2 Al2 Br6 105.7(2) . . ?
N2 Al2 Br4 105.1(3) . . ?
Br1 Al1 Br3 113.93(12) . . ?
Br1 Al1 Br2 114.25(13) . . ?
Br2 Al1 Br3 112.12(12) . . ?
N1 Al1 Br3 105.5(3) . . ?
N1 Al1 Br1 105.1(2) . . ?
N1 Al1 Br2 104.9(2) . . ?
C10 N2 Al2 122.8(6) . . ?
C10 N2 C6 117.3(9) . . ?
C6 N2 Al2 119.9(6) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(9) . . ?
C2 C1 H1 118.7 . . ?
C1 N1 Al1 123.8(7) . . ?
C1 N1 C5 116.0(9) . . ?
C5 N1 Al1 120.1(7) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(9) . . ?
C3 C2 H2 119.4 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(9) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(8) . . ?
N2 C10 C9 123.4(9) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N1 C5 H5 117.8 . . ?
N1 C5 C4 124.4(10) . . ?
C4 C5 H5 117.8 . . ?
C9 C8 C7 117.8(9) . . ?
C9 C8 C3 121.3(9) . . ?
C7 C8 C3 120.9(8) . . ?
C2 C3 C8 122.6(9) . . ?
C2 C3 C4 117.5(9) . . ?
C4 C3 C8 119.9(9) . . ?
C5 C4 C3 118.4(10) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N2 C6 C7 122.0(9) . . ?
N2 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?

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
Al2 N2 C10 C9 -178.2(9) . . . . ?
Al2 N2 C6 C7 178.5(7) . . . . ?
Al1 N1 C5 C4 176.6(9) . . . . ?
C1 N1 C5 C4 -0.8(16) . . . . ?
C1 C2 C3 C8 179.9(9) . . . . ?
C1 C2 C3 C4 -2.4(14) . . . . ?
N1 C1 C2 C3 1.2(15) . . . . ?
N1 C5 C4 C3 -0.4(18) . . . . ?
C2 C1 N1 Al1 -176.9(7) . . . . ?
C2 C1 N1 C5 0.4(14) . . . . ?
C2 C3 C4 C5 1.9(15) . . . . ?
C9 C8 C3 C2 -158.2(9) . . . . ?
C9 C8 C3 C4 24.1(14) . . . . ?
C7 C8 C3 C2 20.8(13) . . . . ?
C7 C8 C3 C4 -156.9(9) . . . . ?
C10 N2 C6 C7 0.9(13) . . . . ?
C10 C9 C8 C7 0.5(15) . . . . ?
C10 C9 C8 C3 179.6(10) . . . . ?
C8 C9 C10 N2 0.0(17) . . . . ?
C8 C7 C6 N2 -0.4(14) . . . . ?
C8 C3 C4 C5 179.8(10) . . . . ?
C6 N2 C10 C9 -0.7(15) . . . . ?
C6 C7 C8 C9 -0.4(14) . . . . ?
C6 C7 C8 C3 -179.4(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Instruments, CryoJet'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_2                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.940 Note  
RESPONSE: All crystals were twinned. One with a very minor twin 
component was finally processed resulting in slightly increased 
quality factors. For the same reason the weak separated reflections
below 0.87 Ang were cut.
;
_vrf_PLAT911_2                   
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.573        187 Report
RESPONSE: All crystals were twinned. One with a very minor twin 
component was finally processed resulting in slightly increased 
quality factors. For the same reason the weak separated reflections
below 0.87 Ang were cut.
;
_vrf_THETM01_2                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: All crystals were twinned. One with a very minor twin 
component was finally processed resulting in slightly increased 
quality factors. For the same reason the weak separated reflections
below 0.87 Ang were cut.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1026698'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-09-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 Br6 Ga2 N2'
_chemical_formula_sum            'C10 H8 Br6 Ga2 N2'
_chemical_formula_weight         775.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.79360(10)
_cell_length_b                   16.3623(2)
_cell_length_c                   12.3274(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.726(2)
_cell_angle_gamma                90
_cell_volume                     1934.19(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5449
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.5143
_cell_measurement_theta_min      2.6981
_shelx_estimated_absorpt_T_max   0.414
_shelx_estimated_absorpt_T_min   0.032
_exptl_absorpt_coefficient_mu    17.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
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    2.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8608
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        65.076
_diffrn_reflns_theta_max         65.076
_diffrn_reflns_theta_min         4.552
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   -8.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  113.0000    6.0000    0.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega   13.00   60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137   45.0000  240.0000    0.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega    8.00   37.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137 -113.0000   94.0000    0.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   36.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -45.0000   90.0000    0.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  -14.00   37.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -45.0000   30.0000    0.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
  6 omega -114.00  -60.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  106.0000  309.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega -112.00  -58.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  102.0000   30.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega  -69.00  -11.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   77.0000   30.0000    0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega -115.00  -62.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -45.0000  150.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega -169.00 -110.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -77.0000  300.0000    0.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 11 omega -169.00 -112.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -77.0000  180.0000    0.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
 12 omega   66.00  119.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000   90.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   19.00   71.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  150.0000    0.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   75.00  106.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  120.0000    0.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 15 omega   55.00   86.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000 -113.0000  274.0000    0.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00  108.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -87.0000   88.0000    0.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   67.00  119.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000   30.0000    0.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
 18 omega   51.00   77.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000 -113.0000  353.0000    0.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   81.00  110.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  300.0000    0.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 20 omega   97.00  124.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  113.0000  265.0000    0.0000    0.0000 27
;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_UB_11      0.0396349650
_diffrn_orient_matrix_UB_12      -0.0710679253
_diffrn_orient_matrix_UB_13      0.0823458365
_diffrn_orient_matrix_UB_21      -0.0871196210
_diffrn_orient_matrix_UB_22      -0.0590142682
_diffrn_orient_matrix_UB_23      -0.0838712207
_diffrn_orient_matrix_UB_31      0.1291999138
_diffrn_orient_matrix_UB_32      -0.0179213062
_diffrn_orient_matrix_UB_33      -0.0496864205
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2818
_reflns_number_total             3266
_reflns_odcompleteness_completeness 98.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_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    'SIR-97 (Altomare, 1999)'
_refine_diff_density_max         1.742
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.067
_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)+(0.0876P)²+1.5701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1247
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_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
C1 C -0.0346(7) 0.5235(4) 0.8496(5) 0.0291(14) Uani 1 1 d . . . . .
H1 H -0.0915 0.5497 0.8931 0.035 Uiso 1 1 calc R . . . .
C2 C 0.0108(7) 0.4108(4) 0.7470(6) 0.0362(16) Uani 1 1 d . . . . .
H2 H -0.0143 0.3579 0.7180 0.043 Uiso 1 1 calc R . . . .
C3 C 0.0834(7) 0.5627(4) 0.8310(5) 0.0270(14) Uani 1 1 d . . . . .
H3 H 0.1060 0.6156 0.8612 0.032 Uiso 1 1 calc R . . . .
C4 C 0.1306(8) 0.4472(4) 0.7262(6) 0.0342(16) Uani 1 1 d . . . . .
H4 H 0.1862 0.4191 0.6835 0.041 Uiso 1 1 calc R . . . .
C5 C 0.1701(7) 0.5254(4) 0.7681(5) 0.0257(13) Uani 1 1 d . . . . .
C6 C 0.2950(7) 0.5661(4) 0.7470(5) 0.0272(14) Uani 1 1 d . . . . .
C7 C 0.3601(7) 0.6296(4) 0.8145(5) 0.0268(14) Uani 1 1 d . . . . .
H7 H 0.3225 0.6476 0.8756 0.032 Uiso 1 1 calc R . . . .
C8 C 0.3571(7) 0.5426(4) 0.6589(5) 0.0313(15) Uani 1 1 d . . . . .
H8 H 0.3173 0.4996 0.6110 0.038 Uiso 1 1 calc R . . . .
C9 C 0.4780(7) 0.6658(4) 0.7928(5) 0.0278(14) Uani 1 1 d . . . . .
H9 H 0.5195 0.7093 0.8389 0.033 Uiso 1 1 calc R . . . .
C10 C 0.4736(7) 0.5808(4) 0.6416(5) 0.0310(15) Uani 1 1 d . . . . .
H10 H 0.5126 0.5643 0.5805 0.037 Uiso 1 1 calc R . . . .
Br1 Br -0.35290(7) 0.48633(4) 0.92126(5) 0.0293(2) Uani 1 1 d . . . . .
Br2 Br -0.36263(9) 0.36948(4) 0.64583(6) 0.0371(2) Uani 1 1 d . . . . .
Br3 Br -0.17804(8) 0.27471(4) 0.92008(6) 0.0355(2) Uani 1 1 d . . . . .
Br4 Br 0.61825(8) 0.81664(4) 0.58753(6) 0.0351(2) Uani 1 1 d . . . . .
Br5 Br 0.83599(7) 0.72792(4) 0.85145(5) 0.0276(2) Uani 1 1 d . . . . .
Br6 Br 0.80924(8) 0.60837(4) 0.57890(5) 0.0317(2) Uani 1 1 d . . . . .
Ga1 Ga -0.24735(9) 0.39353(5) 0.82523(6) 0.0257(2) Uani 1 1 d . . . . .
Ga2 Ga 0.70381(8) 0.69958(5) 0.67876(6) 0.0248(2) Uani 1 1 d . . . . .
N1 N -0.0708(6) 0.4483(3) 0.8070(4) 0.0255(11) Uani 1 1 d . . . . .
N2 N 0.5372(6) 0.6419(3) 0.7082(4) 0.0261(11) 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
C1 H1 0.9500 . ?
C1 C3 1.381(9) . ?
C1 N1 1.357(8) . ?
C2 H2 0.9500 . ?
C2 C4 1.384(10) . ?
C2 N1 1.343(9) . ?
C3 H3 0.9500 . ?
C3 C5 1.401(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(9) . ?
C5 C6 1.462(10) . ?
C6 C7 1.401(9) . ?
C6 C8 1.403(9) . ?
C7 H7 0.9500 . ?
C7 C9 1.371(9) . ?
C8 H8 0.9500 . ?
C8 C10 1.356(10) . ?
C9 H9 0.9500 . ?
C9 N2 1.349(8) . ?
C10 H10 0.9500 . ?
C10 N2 1.361(8) . ?
Br1 Ga1 2.2963(10) . ?
Br2 Ga1 2.3034(10) . ?
Br3 Ga1 2.2989(10) . ?
Br4 Ga2 2.2918(10) . ?
Br5 Ga2 2.3028(10) . ?
Br6 Ga2 2.3078(10) . ?
Ga1 N1 2.000(5) . ?
Ga2 N2 1.981(6) . ?

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
C3 C1 H1 119.4 . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C3 121.2(6) . . ?
C4 C2 H2 119.1 . . ?
N1 C2 H2 119.1 . . ?
N1 C2 C4 121.8(6) . . ?
C1 C3 H3 119.6 . . ?
C1 C3 C5 120.8(6) . . ?
C5 C3 H3 119.6 . . ?
C2 C4 H4 119.9 . . ?
C2 C4 C5 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C5 C4 116.6(6) . . ?
C3 C5 C6 121.6(6) . . ?
C4 C5 C6 121.9(6) . . ?
C7 C6 C5 121.9(6) . . ?
C7 C6 C8 116.5(6) . . ?
C8 C6 C5 121.5(6) . . ?
C6 C7 H7 119.9 . . ?
C9 C7 C6 120.3(6) . . ?
C9 C7 H7 119.9 . . ?
C6 C8 H8 119.8 . . ?
C10 C8 C6 120.4(6) . . ?
C10 C8 H8 119.8 . . ?
C7 C9 H9 118.8 . . ?
N2 C9 C7 122.4(6) . . ?
N2 C9 H9 118.8 . . ?
C8 C10 H10 118.6 . . ?
C8 C10 N2 122.7(6) . . ?
N2 C10 H10 118.6 . . ?
Br1 Ga1 Br2 115.07(4) . . ?
Br1 Ga1 Br3 114.48(4) . . ?
Br3 Ga1 Br2 112.35(4) . . ?
N1 Ga1 Br1 104.58(15) . . ?
N1 Ga1 Br2 103.58(15) . . ?
N1 Ga1 Br3 105.27(15) . . ?
Br4 Ga2 Br5 111.48(4) . . ?
Br4 Ga2 Br6 115.93(4) . . ?
Br5 Ga2 Br6 113.26(4) . . ?
N2 Ga2 Br4 104.80(16) . . ?
N2 Ga2 Br5 104.80(15) . . ?
N2 Ga2 Br6 105.32(15) . . ?
C1 N1 Ga1 121.8(4) . . ?
C2 N1 C1 119.4(6) . . ?
C2 N1 Ga1 118.8(4) . . ?
C9 N2 C10 117.6(6) . . ?
C9 N2 Ga2 120.2(4) . . ?
C10 N2 Ga2 122.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C3 C5 C4 -0.1(9) . . . . ?
C1 C3 C5 C6 179.6(6) . . . . ?
C2 C4 C5 C3 0.4(10) . . . . ?
C2 C4 C5 C6 -179.3(7) . . . . ?
C3 C1 N1 C2 1.0(10) . . . . ?
C3 C1 N1 Ga1 -176.2(5) . . . . ?
C3 C5 C6 C7 21.3(9) . . . . ?
C3 C5 C6 C8 -159.8(6) . . . . ?
C4 C2 N1 C1 -0.7(11) . . . . ?
C4 C2 N1 Ga1 176.6(6) . . . . ?
C4 C5 C6 C7 -159.0(6) . . . . ?
C4 C5 C6 C8 19.9(10) . . . . ?
C5 C6 C7 C9 179.3(6) . . . . ?
C5 C6 C8 C10 -179.4(6) . . . . ?
C6 C7 C9 N2 -1.0(10) . . . . ?
C6 C8 C10 N2 1.1(11) . . . . ?
C7 C6 C8 C10 -0.4(10) . . . . ?
C7 C9 N2 C10 1.7(9) . . . . ?
C7 C9 N2 Ga2 177.9(5) . . . . ?
C8 C6 C7 C9 0.4(9) . . . . ?
C8 C10 N2 C9 -1.7(10) . . . . ?
C8 C10 N2 Ga2 -177.9(5) . . . . ?
N1 C1 C3 C5 -0.6(10) . . . . ?
N1 C2 C4 C5 0.0(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_esd
_database_code_depnum_ccdc_archive 'CCDC 1026699'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-09-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C10 H8 Al1.1 Br6 Ga0.9 N2'
_chemical_formula_sum            'C10 H8 Al1.10 Br6 Ga0.90 N2'
_chemical_formula_weight         728.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.7971(2)
_cell_length_b                   16.3329(3)
_cell_length_c                   12.3295(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.699(2)
_cell_angle_gamma                90
_cell_volume                     1931.92(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3728
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      66.2050
_cell_measurement_theta_min      4.5350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.763
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1337
_exptl_crystal_size_max          0.0796
_exptl_crystal_size_mid          0.0474
_exptl_crystal_size_min          0.0414
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7300
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.549
_diffrn_reflns_theta_max         66.549
_diffrn_reflns_theta_min         4.554
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2698
_reflns_number_total             3323
_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, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          
'EADP and EXYZ were used for the common Ga/Al atoms.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Ga1, Al1}
{Ga2, Al2}
3. Uiso/Uaniso restraints and constraints
Uanis(Ga1) = Uanis(Al1)
Uanis(Ga2) = Uanis(Al2)
4. Others
 Fixed Sof: Ga1(0.44) Al1(0.56) Ga2(0.46) Al2(0.54)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10)
;
_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 0.38203(6) 0.68430(3) 0.91236(4) 0.03429(15) Uani 1 1 d . . . . .
Br2 Br 0.16612(5) 0.77229(3) 0.65050(4) 0.02656(13) Uani 1 1 d . . . . .
Br3 Br 0.19270(6) 0.89111(3) 0.92028(4) 0.03032(14) Uani 1 1 d . . . . .
Br4 Br 1.17628(6) 1.22433(3) 0.58091(5) 0.03451(15) Uani 1 1 d . . . . .
Br5 Br 1.36053(7) 1.13018(3) 0.85288(4) 0.03622(15) Uani 1 1 d . . . . .
Br6 Br 1.35108(6) 1.01429(3) 0.57965(4) 0.02886(14) Uani 1 1 d . . . . .
Ga1 Ga 0.29778(9) 0.80047(5) 0.82137(7) 0.0238(2) Uani 0.44 1 d . . P . .
Al1 Al 0.29778(9) 0.80047(5) 0.82137(7) 0.0238(2) Uani 0.56 1 d . . P . .
Ga2 Ga 1.24548(9) 1.10608(5) 0.67471(7) 0.0247(2) Uani 0.46 1 d . . P A 1
N1 N 0.4641(4) 0.8577(2) 0.7933(3) 0.0233(8) Uani 1 1 d . . . . .
N2 N 1.0712(4) 1.0514(2) 0.6923(3) 0.0246(8) Uani 1 1 d . . . . .
C1 C 0.5261(6) 0.9184(3) 0.8586(4) 0.0294(11) Uani 1 1 d . . . . .
H1 H 0.4866 0.9353 0.9193 0.035 Uiso 1 1 calc R . . . .
C2 C 0.6439(6) 0.9570(3) 0.8414(4) 0.0300(11) Uani 1 1 d . . . . .
H2 H 0.6845 0.9996 0.8898 0.036 Uiso 1 1 calc R . . . .
C3 C 0.7048(5) 0.9339(3) 0.7526(4) 0.0224(10) Uani 1 1 d . . . . .
C4 C 0.6398(5) 0.8705(3) 0.6851(4) 0.0251(10) Uani 1 1 d . . . . .
H4 H 0.6773 0.8523 0.6240 0.030 Uiso 1 1 calc R . . . .
C5 C 0.5223(5) 0.8345(3) 0.7071(4) 0.0252(10) Uani 1 1 d . . . . .
H5 H 0.4796 0.7916 0.6602 0.030 Uiso 1 1 calc R . . . .
C6 C 0.8309(5) 0.9746(3) 0.7320(4) 0.0218(10) Uani 1 1 d . . . . .
C7 C 0.8691(6) 1.0524(3) 0.7721(5) 0.0317(11) Uani 1 1 d . . . . .
H7 H 0.8119 1.0810 0.8131 0.038 Uiso 1 1 calc R . . . .
C8 C 0.9884(6) 1.0883(3) 0.7532(5) 0.0346(12) Uani 1 1 d . . . . .
H8 H 1.0140 1.1408 0.7839 0.041 Uiso 1 1 calc R . . . .
C9 C 1.0342(5) 0.9766(3) 0.6512(4) 0.0260(10) Uani 1 1 d . . . . .
H9 H 1.0912 0.9502 0.6080 0.031 Uiso 1 1 calc R . . . .
C10 C 0.9169(5) 0.9369(3) 0.6693(4) 0.0261(10) Uani 1 1 d . . . . .
H10 H 0.8946 0.8839 0.6392 0.031 Uiso 1 1 calc R . . . .
Al2 Al 1.24548(9) 1.10608(5) 0.67471(7) 0.0247(2) Uani 0.54 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ga1 2.2725(10) . ?
Br2 Ga1 2.2830(10) . ?
Br3 Ga1 2.2908(10) . ?
Br4 Ga2 2.2824(10) . ?
Br4 Al2 2.2824(10) . ?
Br5 Ga2 2.2906(10) . ?
Br5 Al2 2.2906(10) . ?
Br6 Ga2 2.2766(10) . ?
Br6 Al2 2.2766(10) . ?
Ga1 N1 1.969(4) . ?
Ga2 N2 1.978(4) . ?
N1 C1 1.343(7) . ?
N1 C5 1.358(6) . ?
N2 C8 1.353(7) . ?
N2 C9 1.344(7) . ?
N2 Al2 1.978(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(7) . ?
C3 C4 1.399(7) . ?
C3 C6 1.470(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(7) . ?
C6 C10 1.397(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.376(7) . ?
C10 H10 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 111.59(4) . . ?
Br1 Ga1 Br3 115.74(4) . . ?
Br2 Ga1 Br3 113.00(4) . . ?
N1 Ga1 Br1 104.62(12) . . ?
N1 Ga1 Br2 105.45(12) . . ?
N1 Ga1 Br3 105.31(12) . . ?
Br4 Ga2 Br5 112.24(4) . . ?
Br6 Ga2 Br4 114.56(4) . . ?
Br6 Ga2 Br5 114.85(4) . . ?
N2 Ga2 Br4 105.26(12) . . ?
N2 Ga2 Br5 103.90(12) . . ?
N2 Ga2 Br6 104.59(12) . . ?
C1 N1 Ga1 122.3(3) . . ?
C1 N1 C5 117.7(4) . . ?
C5 N1 Ga1 119.9(3) . . ?
C8 N2 Ga2 119.2(3) . . ?
C8 N2 Al2 119.2(3) . . ?
C9 N2 Ga2 122.8(3) . . ?
C9 N2 C8 117.9(4) . . ?
C9 N2 Al2 122.8(3) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C6 121.3(4) . . ?
C4 C3 C2 116.8(4) . . ?
C4 C3 C6 121.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C7 C6 C3 121.9(4) . . ?
C7 C6 C10 116.8(5) . . ?
C10 C6 C3 121.3(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
N2 C8 C7 122.1(5) . . ?
N2 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
N2 C9 H9 118.8 . . ?
N2 C9 C10 122.5(5) . . ?
C10 C9 H9 118.8 . . ?
C6 C10 H10 120.0 . . ?
C9 C10 C6 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
Br4 Al2 Br5 112.24(4) . . ?
Br6 Al2 Br4 114.56(4) . . ?
Br6 Al2 Br5 114.85(4) . . ?
N2 Al2 Br4 105.26(12) . . ?
N2 Al2 Br5 103.90(12) . . ?
N2 Al2 Br6 104.59(12) . . ?

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
Ga1 N1 C1 C2 178.2(4) . . . . ?
Ga1 N1 C5 C4 -178.3(4) . . . . ?
Ga2 N2 C8 C7 -177.5(4) . . . . ?
Ga2 N2 C9 C10 176.1(4) . . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
N2 C9 C10 C6 0.4(8) . . . . ?
C1 N1 C5 C4 -0.1(7) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C1 C2 C3 C6 179.7(5) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C2 C3 C6 C7 -21.9(7) . . . . ?
C2 C3 C6 C10 159.0(5) . . . . ?
C3 C4 C5 N1 -0.1(7) . . . . ?
C3 C6 C7 C8 178.9(5) . . . . ?
C3 C6 C10 C9 179.9(4) . . . . ?
C4 C3 C6 C7 158.1(5) . . . . ?
C4 C3 C6 C10 -20.9(7) . . . . ?
C5 N1 C1 C2 0.0(8) . . . . ?
C6 C3 C4 C5 -179.7(4) . . . . ?
C6 C7 C8 N2 2.2(9) . . . . ?
C7 C6 C10 C9 0.8(7) . . . . ?
C8 N2 C9 C10 -0.3(7) . . . . ?
C9 N2 C8 C7 -1.0(8) . . . . ?
C10 C6 C7 C8 -2.0(7) . . . . ?
Al2 N2 C8 C7 -177.5(4) . . . . ?
Al2 N2 C9 C10 176.1(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Instruments, CryoJet'
_olex2_submission_special_instructions 'No special instructions were received'
