#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:46:27 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240618.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7240618
loop_
_publ_author_name
'Gugin, Nikita'
'Presypkina, Eugenia V.'
'Virovets, Alexander Viktorovich'
'Davydova, Elena I.'
'Timoshkin, Alexey Y.'
_publ_section_title
;
 Structural Variety of Aluminium and Gallium Coordination Polymers Based
 on Bis-pyridylethylene: From Molecular Complexes to Ionic Networks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00541J
_journal_year                    2020
_chemical_formula_moiety         'C84 H70 Br4 Ga2 N14, 2(C6 H5 N), 2(Br4 Ga)'
_chemical_formula_sum            'C96 H80 Br12 Ga4 N16'
_chemical_formula_weight         2695.56
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                95.542(5)
_cell_angle_beta                 96.105(4)
_cell_angle_gamma                106.587(5)
_cell_formula_units_Z            1
_cell_length_a                   13.0928(7)
_cell_length_b                   14.0601(10)
_cell_length_c                   14.3775(7)
_cell_measurement_reflns_used    7814
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.4350
_cell_measurement_theta_min      3.5600
_cell_volume                     2499.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24195
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.307
_diffrn_reflns_theta_min         3.557
_diffrn_source_type              'microfocus SuperNova source'
_exptl_absorpt_coefficient_mu    7.273
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1312
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.661
_refine_diff_density_min         -2.403
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         9978
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0709
_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)+(0.1223P)²+5.0033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7533
_reflns_number_total             9978
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00541j2.cif
_cod_data_source_block           ayt66
_cod_database_code               7240618
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.533
_shelx_estimated_absorpt_t_max   0.704
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.52634(5) 0.49625(6) 0.75701(4) 0.03238(19) Uani 1 1 d . . . . .
Br1 Br 0.63156(5) 0.60189(5) 0.64715(4) 0.03743(18) Uani 1 1 d . . . . .
Br2 Br 0.41859(5) 0.38706(6) 0.86005(4) 0.03956(19) Uani 1 1 d . . . . .
N11 N 0.3845(4) 0.4913(4) 0.6718(3) 0.0320(10) Uani 1 1 d . . . . .
N12 N -0.1657(4) 0.4008(5) 0.1672(4) 0.0460(14) Uani 1 1 d . . . . .
N21 N 0.5371(4) 0.3666(4) 0.6771(3) 0.0346(11) Uani 1 1 d . . . . .
N22 N 0.7341(9) -0.1738(6) 0.4043(6) 0.076(2) Uani 1 1 d . . . . .
N31 N 0.5246(4) 0.6273(5) 0.8418(3) 0.0365(11) Uani 1 1 d . . . . .
N32 N 0.5600(5) 1.1832(5) 1.2819(4) 0.0492(14) Uani 1 1 d . . . . .
N41 N 0.6707(4) 0.5024(5) 0.8395(3) 0.0361(11) Uani 1 1 d . . . . .
C10 C 0.7567(5) 0.4907(6) 0.8002(4) 0.0384(14) Uani 1 1 d . . . . .
H10 H 0.7517 0.4804 0.7334 0.046 Uiso 1 1 calc R U . . .
C11 C 0.8517(5) 0.4932(5) 0.8543(4) 0.0351(13) Uani 1 1 d . . . . .
H11 H 0.9090 0.4809 0.8246 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8632(4) 0.5138(5) 0.9521(4) 0.0335(12) Uani 1 1 d . . . . .
C13 C 0.7754(5) 0.5277(5) 0.9913(4) 0.0362(13) Uani 1 1 d . . . . .
H13 H 0.7804 0.5421 1.0579 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6814(5) 0.5208(5) 0.9352(4) 0.0352(13) Uani 1 1 d . . . . .
H14 H 0.6220 0.5291 0.9640 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9629(5) 0.5207(5) 1.0126(4) 0.0350(13) Uani 1 1 d . . . . .
H15 H 0.9755 0.5572 1.0740 0.042 Uiso 1 1 calc R U . . .
C111 C 0.3097(5) 0.4032(5) 0.6388(4) 0.0343(12) Uani 1 1 d . . . . .
H111 H 0.3161 0.3445 0.6633 0.041 Uiso 1 1 calc R U . . .
C112 C 0.2232(5) 0.3954(5) 0.5701(4) 0.0315(12) Uani 1 1 d . . . . .
H112 H 0.1709 0.3324 0.5487 0.038 Uiso 1 1 calc R U . . .
C113 C 0.2144(4) 0.4813(5) 0.5333(4) 0.0315(12) Uani 1 1 d . . . . .
C114 C 0.2874(5) 0.5725(5) 0.5724(4) 0.0322(12) Uani 1 1 d . . . . .
H114 H 0.2796 0.6330 0.5529 0.039 Uiso 1 1 calc R U . . .
C115 C 0.3722(5) 0.5747(5) 0.6403(4) 0.0345(12) Uani 1 1 d . . . . .
H115 H 0.4232 0.6374 0.6654 0.041 Uiso 1 1 calc R U . . .
C116 C 0.1290(4) 0.4801(5) 0.4562(4) 0.0331(12) Uani 1 1 d . . . . .
H116 H 0.1092 0.5396 0.4522 0.040 Uiso 1 1 calc R U . . .
C117 C 0.0781(5) 0.4009(5) 0.3921(4) 0.0365(13) Uani 1 1 d . . . . .
H117 H 0.0968 0.3408 0.3963 0.044 Uiso 1 1 calc R U . . .
C118 C -0.0056(5) 0.4016(5) 0.3151(4) 0.0345(13) Uani 1 1 d . . . . .
C119 C -0.0393(5) 0.3241(5) 0.2399(4) 0.0397(14) Uani 1 1 d . . . . .
H119 H -0.0092 0.2700 0.2376 0.048 Uiso 1 1 calc R U . . .
C120 C -0.1190(5) 0.3277(6) 0.1676(5) 0.0447(16) Uani 1 1 d . . . . .
H120 H -0.1408 0.2753 0.1161 0.054 Uiso 1 1 calc R U . . .
C121 C -0.1311(5) 0.4748(7) 0.2382(4) 0.0461(17) Uani 1 1 d . . . . .
H121 H -0.1615 0.5286 0.2380 0.055 Uiso 1 1 calc R U . . .
C122 C -0.0528(5) 0.4784(6) 0.3130(4) 0.0410(15) Uani 1 1 d . . . . .
H122 H -0.0317 0.5330 0.3625 0.049 Uiso 1 1 calc R U . . .
C211 C 0.5712(5) 0.2981(6) 0.7223(5) 0.0453(16) Uani 1 1 d . . . . .
H211 H 0.5816 0.3064 0.7893 0.054 Uiso 1 1 calc R U . . .
C212 C 0.5914(6) 0.2173(7) 0.6746(5) 0.0534(19) Uani 1 1 d . . . . .
H212 H 0.6183 0.1729 0.7087 0.064 Uiso 1 1 calc R U . . .
C213 C 0.5727(6) 0.2006(6) 0.5772(5) 0.0487(17) Uani 1 1 d . . . . .
C214 C 0.5316(5) 0.2679(5) 0.5308(5) 0.0400(14) Uani 1 1 d . . . . .
H214 H 0.5130 0.2567 0.4641 0.048 Uiso 1 1 calc R U . . .
C215 C 0.5184(5) 0.3497(5) 0.5817(4) 0.0386(14) Uani 1 1 d . . . . .
H215 H 0.4951 0.3968 0.5487 0.046 Uiso 1 1 calc R U . . .
C216 C 0.5994(7) 0.1235(8) 0.5246(6) 0.061(2) Uani 1 1 d . . . . .
H216 H 0.5768 0.1128 0.4584 0.073 Uiso 1 1 calc R U . . .
C217 C 0.6525(7) 0.0647(7) 0.5583(6) 0.061(2) Uani 1 1 d . . . . .
H217 H 0.6801 0.0788 0.6236 0.073 Uiso 1 1 calc R U . . .
C218 C 0.6742(6) -0.0243(7) 0.5019(5) 0.0504(17) Uani 1 1 d . . . . .
C219 C 0.7184(6) -0.0852(6) 0.5489(5) 0.0451(15) Uani 1 1 d . . . . .
H219 H 0.7304 -0.0763 0.6159 0.054 Uiso 1 1 calc R U . . .
C220 C 0.7455(9) -0.1592(7) 0.4986(6) 0.065(2) Uani 1 1 d . . . . .
H220 H 0.7741 -0.2028 0.5323 0.078 Uiso 1 1 calc R U . . .
C221 C 0.6979(9) -0.1095(7) 0.3589(6) 0.065(2) Uani 1 1 d . . . . .
H221 H 0.6947 -0.1154 0.2922 0.078 Uiso 1 1 calc R U . . .
C222 C 0.6658(6) -0.0370(6) 0.4022(5) 0.0473(16) Uani 1 1 d . . . . .
H222 H 0.6376 0.0055 0.3665 0.057 Uiso 1 1 calc R U . . .
C311 C 0.6149(6) 0.7031(6) 0.8710(5) 0.0445(16) Uani 1 1 d . . . . .
H311 H 0.6792 0.7021 0.8465 0.053 Uiso 1 1 calc R U . . .
C312 C 0.6163(8) 0.7830(6) 0.9365(5) 0.054(2) Uani 1 1 d . . . . .
H312 H 0.6808 0.8361 0.9570 0.065 Uiso 0.74 1 calc R U P A 1
H31A H 0.6856 0.8302 0.9538 0.065 Uiso 0.26 1 calc R U P B 2
C314 C 0.4308(7) 0.7099(7) 0.9402(5) 0.054(2) Uani 1 1 d . . . . .
H314 H 0.3638 0.7095 0.9600 0.064 Uiso 0.74 1 calc R U P C 1
H31B H 0.3674 0.7138 0.9647 0.064 Uiso 0.26 1 calc R U P D 2
C315 C 0.4346(5) 0.6315(6) 0.8768(4) 0.0398(14) Uani 1 1 d . . . . .
H315 H 0.3705 0.5777 0.8569 0.048 Uiso 1 1 calc R U . . .
C319 C 0.6585(10) 1.0999(8) 1.1867(6) 0.068(3) Uani 1 1 d . . . . .
H319 H 0.7267 1.1029 1.1680 0.082 Uiso 0.74 1 calc R U P E 1
H31C H 0.7235 1.0954 1.1655 0.082 Uiso 0.26 1 calc R U P F 2
C320 C 0.6505(7) 1.1770(7) 1.2499(5) 0.0552(19) Uani 1 1 d . . . . .
H320 H 0.7145 1.2299 1.2726 0.066 Uiso 1 1 calc R U . . .
C321 C 0.4712(7) 1.1082(6) 1.2492(5) 0.0531(18) Uani 1 1 d . . . . .
H321 H 0.4052 1.1105 1.2697 0.064 Uiso 1 1 calc R U . . .
C322 C 0.4712(10) 1.0248(7) 1.1848(6) 0.070(3) Uani 1 1 d . . . . .
H322 H 0.4075 0.9712 1.1628 0.084 Uiso 0.74 1 calc R U P G 1
H32A H 0.4043 0.9735 1.1711 0.084 Uiso 0.26 1 calc R U P H 2
C31A C 0.5153(10) 0.7840(9) 0.9737(8) 0.038(2) Uani 0.74 1 d . . P I 1
C32A C 0.5792(11) 1.0261(11) 1.1530(8) 0.047(3) Uani 0.74 1 d . . P I 1
C36A C 0.5086(11) 0.8658(9) 1.0425(7) 0.047(2) Uani 0.74 1 d . . P I 1
H36A H 0.4389 0.8618 1.0580 0.056 Uiso 0.74 1 calc R U P I 1
C37A C 0.5866(9) 0.9432(10) 1.0847(8) 0.046(2) Uani 0.74 1 d . . P I 1
H37A H 0.6565 0.9468 1.0699 0.056 Uiso 0.74 1 calc R U P I 1
C31B C 0.557(2) 0.802(2) 0.971(2) 0.028(7) Uani 0.26 1 d . U P I 2
C32B C 0.531(3) 1.011(2) 1.151(2) 0.030(6) Uani 0.26 1 d . U P I 2
C36B C 0.579(3) 0.888(3) 1.041(2) 0.045(6) Uani 0.26 1 d . . P I 2
H36B H 0.6517 0.9289 1.0564 0.054 Uiso 0.26 1 calc R U P I 2
C37B C 0.504(2) 0.916(2) 1.0860(18) 0.039(5) Uani 0.26 1 d . . P I 2
H37B H 0.4315 0.8735 1.0757 0.047 Uiso 0.26 1 calc R U P I 2
Ga2 Ga 0.09019(8) 0.87830(8) 0.08781(7) 0.0548(3) Uani 1 1 d . . . . .
Br3 Br 0.15699(9) 1.02195(9) 0.19760(7) 0.0784(3) Uani 1 1 d . . . . .
Br4 Br 0.20315(8) 0.77597(8) 0.11029(7) 0.0678(3) Uani 1 1 d . . . . .
Br5 Br 0.09843(9) 0.92559(9) -0.06122(7) 0.0717(3) Uani 1 1 d . . . . .
Br6 Br -0.08154(9) 0.78838(9) 0.10771(10) 0.0841(4) Uani 1 1 d . . . . .
N51A N 0.868(2) 0.278(2) 0.551(2) 0.081(8) Uiso 0.5 1 d . . P J 1
C51A C 0.908(2) 0.240(2) 0.628(2) 0.070(7) Uiso 0.5 1 d . . P J 1
H51A H 0.9073 0.2727 0.6886 0.085 Uiso 0.5 1 calc R U P J 1
C52A C 0.946(3) 0.162(3) 0.624(3) 0.092(11) Uiso 0.5 1 d . . P J 1
H52A H 0.9633 0.1375 0.6815 0.111 Uiso 0.5 1 calc R U P J 1
C53A C 0.9604(18) 0.1188(18) 0.547(2) 0.068(5) Uiso 0.5 1 d . . P J 1
C54A C 0.924(2) 0.1518(19) 0.4690(19) 0.068(6) Uiso 0.5 1 d . . P J 1
H54A H 0.9233 0.1177 0.4086 0.081 Uiso 0.5 1 calc R U P J 1
C55A C 0.887(3) 0.233(2) 0.475(2) 0.069(10) Uiso 0.5 1 d . . P J 1
H55A H 0.8739 0.2593 0.4183 0.083 Uiso 0.5 1 calc R U P J 1
C56A C 0.9974(16) 0.0279(16) 0.5401(15) 0.065(4) Uiso 0.5 1 d . . P J 1
H56A H 1.0197 0.0072 0.5978 0.078 Uiso 0.5 1 calc R U P J 1
N51B N 0.8927(17) 0.2876(15) 0.5686(14) 0.055(5) Uiso 0.5 1 d . . P K 2
C51B C 0.941(2) 0.247(2) 0.637(2) 0.078(8) Uiso 0.5 1 d . . P K 2
H51B H 0.9534 0.2756 0.7018 0.094 Uiso 0.5 1 calc R U P K 2
C52B C 0.970(3) 0.163(2) 0.608(2) 0.078(9) Uiso 0.5 1 d . . P K 2
H52B H 1.0035 0.1336 0.6549 0.094 Uiso 0.5 1 calc R U P K 2
C53B C 0.9503(17) 0.1143(16) 0.5061(19) 0.060(5) Uiso 0.5 1 d . . P K 2
C54B C 0.9039(14) 0.1630(13) 0.4426(14) 0.046(4) Uiso 0.5 1 d . . P K 2
H54B H 0.8941 0.1400 0.3770 0.056 Uiso 0.5 1 calc R U P K 2
C55B C 0.871(2) 0.246(2) 0.4735(19) 0.057(7) Uiso 0.5 1 d . . P K 2
H55B H 0.8332 0.2741 0.4291 0.068 Uiso 0.5 1 calc R U P K 2
C56B C 0.9824(15) 0.0269(15) 0.4714(14) 0.063(4) Uiso 0.5 1 d . . P K 2
H56B H 0.9774 0.0091 0.4053 0.075 Uiso 0.5 1 calc R U P K 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Ga1 Br1 177.75(4) . . ?
N11 Ga1 Br1 88.68(14) . . ?
N11 Ga1 Br2 89.93(14) . . ?
N11 Ga1 N21 91.6(2) . . ?
N11 Ga1 N31 91.8(2) . . ?
N11 Ga1 N41 178.50(19) . . ?
N21 Ga1 Br1 89.61(14) . . ?
N21 Ga1 Br2 88.66(14) . . ?
N21 Ga1 N31 176.61(18) . . ?
N31 Ga1 Br1 90.13(15) . . ?
N31 Ga1 Br2 91.68(15) . . ?
N41 Ga1 Br1 89.89(14) . . ?
N41 Ga1 Br2 91.49(15) . . ?
N41 Ga1 N21 88.0(2) . . ?
N41 Ga1 N31 88.6(2) . . ?
C111 N11 Ga1 120.7(4) . . ?
C115 N11 Ga1 120.2(4) . . ?
C115 N11 C111 118.6(5) . . ?
C121 N12 C120 116.9(6) . . ?
C211 N21 Ga1 119.1(4) . . ?
C215 N21 Ga1 123.7(5) . . ?
C215 N21 C211 117.0(6) . . ?
C221 N22 C220 117.0(7) . . ?
C311 N31 Ga1 121.5(5) . . ?
C311 N31 C315 118.0(6) . . ?
C315 N31 Ga1 120.1(5) . . ?
C321 N32 C320 116.3(7) . . ?
C10 N41 Ga1 121.8(4) . . ?
C10 N41 C14 117.7(5) . . ?
C14 N41 Ga1 120.4(4) . . ?
N41 C10 H10 118.9 . . ?
N41 C10 C11 122.1(5) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C15 122.4(6) . . ?
C13 C12 C11 117.2(5) . . ?
C13 C12 C15 120.3(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
N41 C14 C13 122.1(6) . . ?
N41 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C12 C15 H15 117.8 . . ?
C15 C15 C12 124.3(7) 2_767 . ?
C15 C15 H15 117.8 2_767 . ?
N11 C111 H111 118.9 . . ?
N11 C111 C112 122.2(6) . . ?
C112 C111 H111 118.9 . . ?
C111 C112 H112 120.5 . . ?
C111 C112 C113 118.9(6) . . ?
C113 C112 H112 120.5 . . ?
C112 C113 C116 123.1(6) . . ?
C114 C113 C112 118.3(5) . . ?
C114 C113 C116 118.6(6) . . ?
C113 C114 H114 120.3 . . ?
C113 C114 C115 119.5(6) . . ?
C115 C114 H114 120.3 . . ?
N11 C115 C114 122.2(6) . . ?
N11 C115 H115 118.9 . . ?
C114 C115 H115 118.9 . . ?
C113 C116 H116 117.8 . . ?
C117 C116 C113 124.4(6) . . ?
C117 C116 H116 117.8 . . ?
C116 C117 H117 118.2 . . ?
C116 C117 C118 123.6(6) . . ?
C118 C117 H117 118.2 . . ?
C119 C118 C117 120.3(6) . . ?
C122 C118 C117 122.4(6) . . ?
C122 C118 C119 117.4(6) . . ?
C118 C119 H119 120.7 . . ?
C118 C119 C120 118.5(7) . . ?
C120 C119 H119 120.7 . . ?
N12 C120 C119 123.7(7) . . ?
N12 C120 H120 118.1 . . ?
C119 C120 H120 118.1 . . ?
N12 C121 H121 118.1 . . ?
N12 C121 C122 123.9(7) . . ?
C122 C121 H121 118.1 . . ?
C118 C122 C121 119.6(7) . . ?
C118 C122 H122 120.2 . . ?
C121 C122 H122 120.2 . . ?
N21 C211 H211 118.7 . . ?
N21 C211 C212 122.5(6) . . ?
C212 C211 H211 118.7 . . ?
C211 C212 H212 119.9 . . ?
C211 C212 C213 120.2(7) . . ?
C213 C212 H212 119.9 . . ?
C212 C213 C214 117.3(7) . . ?
C212 C213 C216 122.5(7) . . ?
C214 C213 C216 120.0(7) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 C213 119.8(6) . . ?
C215 C214 H214 120.1 . . ?
N21 C215 C214 123.0(6) . . ?
N21 C215 H215 118.5 . . ?
C214 C215 H215 118.5 . . ?
C213 C216 H216 116.9 . . ?
C217 C216 C213 126.3(8) . . ?
C217 C216 H216 116.9 . . ?
C216 C217 H217 116.9 . . ?
C216 C217 C218 126.1(7) . . ?
C218 C217 H217 116.9 . . ?
C219 C218 C217 119.0(7) . . ?
C219 C218 C222 117.5(7) . . ?
C222 C218 C217 122.7(7) . . ?
C218 C219 H219 120.5 . . ?
C218 C219 C220 119.0(7) . . ?
C220 C219 H219 120.5 . . ?
N22 C220 C219 123.7(8) . . ?
N22 C220 H220 118.2 . . ?
C219 C220 H220 118.2 . . ?
N22 C221 H221 118.3 . . ?
N22 C221 C222 123.3(8) . . ?
C222 C221 H221 118.3 . . ?
C218 C222 H222 120.4 . . ?
C221 C222 C218 119.2(8) . . ?
C221 C222 H222 120.4 . . ?
N31 C311 H311 119.3 . . ?
N31 C311 C312 121.3(7) . . ?
C312 C311 H311 119.3 . . ?
C311 C312 H312 120.6 . . ?
C311 C312 H31A 113.3 . . ?
C311 C312 C31A 118.8(8) . . ?
C31A C312 H312 120.6 . . ?
C31B C312 C311 133.4(19) . . ?
C31B C312 H31A 113.3 . . ?
C315 C314 H314 118.8 . . ?
C315 C314 H31B 123.7 . . ?
C315 C314 C31B 112.7(12) . . ?
C31A C314 H314 118.8 . . ?
C31A C314 C315 122.3(9) . . ?
C31B C314 H31B 123.7 . . ?
N31 C315 C314 123.2(7) . . ?
N31 C315 H315 118.4 . . ?
C314 C315 H315 118.4 . . ?
C320 C319 H319 118.8 . . ?
C320 C319 H31C 124.8 . . ?
C320 C319 C32B 110.5(12) . . ?
C32A C319 H319 118.8 . . ?
C32A C319 C320 122.4(11) . . ?
C32B C319 H31C 124.8 . . ?
N32 C320 C319 125.4(9) . . ?
N32 C320 H320 117.3 . . ?
C319 C320 H320 117.3 . . ?
N32 C321 H321 118.7 . . ?
N32 C321 C322 122.6(9) . . ?
C322 C321 H321 118.7 . . ?
C321 C322 H322 121.8 . . ?
C321 C322 H32A 114.6 . . ?
C321 C322 C32A 116.4(9) . . ?
C32A C322 H322 121.8 . . ?
C32B C322 C321 131(2) . . ?
C32B C322 H32A 114.6 . . ?
C314 C31A C312 116.4(10) . . ?
C314 C31A C36A 120.9(12) . . ?
C36A C31A C312 122.7(11) . . ?
C319 C32A C322 116.8(11) . . ?
C319 C32A C37A 123.0(12) . . ?
C37A C32A C322 120.2(11) . . ?
C31A C36A H36A 116.0 . . ?
C37A C36A C31A 128.0(15) . . ?
C37A C36A H36A 116.0 . . ?
C32A C37A H37A 116.1 . . ?
C36A C37A C32A 127.8(13) . . ?
C36A C37A H37A 116.1 . . ?
C312 C31B C314 111(2) . . ?
C312 C31B C36B 123(3) . . ?
C36B C31B C314 125(2) . . ?
C322 C32B C319 114(2) . . ?
C322 C32B C37B 117(3) . . ?
C37B C32B C319 129(3) . . ?
C31B C36B H36B 117.6 . . ?
C37B C36B C31B 125(3) . . ?
C37B C36B H36B 117.6 . . ?
C32B C37B H37B 119.2 . . ?
C36B C37B C32B 122(3) . . ?
C36B C37B H37B 119.2 . . ?
Br3 Ga2 Br4 108.23(5) . . ?
Br5 Ga2 Br3 108.17(6) . . ?
Br5 Ga2 Br4 108.32(6) . . ?
Br6 Ga2 Br3 111.51(7) . . ?
Br6 Ga2 Br4 108.12(6) . . ?
Br6 Ga2 Br5 112.37(6) . . ?
C55A N51A C51A 108(3) . . ?
N51A C51A H51A 116.7 . . ?
C52A C51A N51A 127(3) . . ?
C52A C51A H51A 116.7 . . ?
C51A C52A H52A 119.0 . . ?
C53A C52A C51A 122(3) . . ?
C53A C52A H52A 119.0 . . ?
C52A C53A C54A 115(3) . . ?
C52A C53A C56A 123(3) . . ?
C54A C53A C56A 121(3) . . ?
C53A C54A H54A 119.5 . . ?
C53A C54A C55A 121(2) . . ?
C55A C54A H54A 119.5 . . ?
N51A C55A C54A 127(3) . . ?
N51A C55A H55A 116.6 . . ?
C54A C55A H55A 116.6 . . ?
C53A C56A H56A 116.7 . . ?
C56A C56A C53A 127(3) 2_756 . ?
C56A C56A H56A 116.7 2_756 . ?
C51B N51B C55B 123(2) . . ?
N51B C51B H51B 121.6 . . ?
N51B C51B C52B 117(3) . . ?
C52B C51B H51B 121.6 . . ?
C51B C52B H52B 118.3 . . ?
C51B C52B C53B 123(3) . . ?
C53B C52B H52B 118.3 . . ?
C54B C53B C52B 115(2) . . ?
C54B C53B C56B 120(2) . . ?
C56B C53B C52B 126(2) . . ?
C53B C54B H54B 119.4 . . ?
C53B C54B C55B 121(2) . . ?
C55B C54B H54B 119.4 . . ?
N51B C55B C54B 121(2) . . ?
N51B C55B H55B 119.4 . . ?
C54B C55B H55B 119.4 . . ?
C53B C56B H56B 119.0 . . ?
C56B C56B C53B 122(3) 2_756 . ?
C56B C56B H56B 119.0 2_756 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Br1 2.5192(9) . ?
Ga1 Br2 2.4877(9) . ?
Ga1 N11 2.093(4) . ?
Ga1 N21 2.107(6) . ?
Ga1 N31 2.116(6) . ?
Ga1 N41 2.096(5) . ?
N11 C111 1.346(8) . ?
N11 C115 1.342(8) . ?
N12 C120 1.337(10) . ?
N12 C121 1.326(10) . ?
N21 C211 1.362(9) . ?
N21 C215 1.353(8) . ?
N22 C220 1.336(11) . ?
N22 C221 1.327(13) . ?
N31 C311 1.341(9) . ?
N31 C315 1.343(8) . ?
N32 C320 1.337(11) . ?
N32 C321 1.332(10) . ?
N41 C10 1.357(8) . ?
N41 C14 1.359(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(8) . ?
C12 C13 1.387(9) . ?
C12 C15 1.462(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(8) . ?
C14 H14 0.9500 . ?
C15 C15 1.332(13) 2_767 ?
C15 H15 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.393(8) . ?
C112 H112 0.9500 . ?
C112 C113 1.394(9) . ?
C113 C114 1.385(9) . ?
C113 C116 1.484(7) . ?
C114 H114 0.9500 . ?
C114 C115 1.390(8) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C116 C117 1.334(9) . ?
C117 H117 0.9500 . ?
C117 C118 1.475(8) . ?
C118 C119 1.395(9) . ?
C118 C122 1.391(10) . ?
C119 H119 0.9500 . ?
C119 C120 1.409(8) . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
C121 C122 1.392(9) . ?
C122 H122 0.9500 . ?
C211 H211 0.9500 . ?
C211 C212 1.374(12) . ?
C212 H212 0.9500 . ?
C212 C213 1.380(10) . ?
C213 C214 1.403(10) . ?
C213 C216 1.408(12) . ?
C214 H214 0.9500 . ?
C214 C215 1.366(10) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C216 C217 1.318(13) . ?
C217 H217 0.9500 . ?
C217 C218 1.536(12) . ?
C218 C219 1.354(11) . ?
C218 C222 1.416(11) . ?
C219 H219 0.9500 . ?
C219 C220 1.360(11) . ?
C220 H220 0.9500 . ?
C221 H221 0.9500 . ?
C221 C222 1.334(12) . ?
C222 H222 0.9500 . ?
C311 H311 0.9500 . ?
C311 C312 1.389(12) . ?
C312 H312 0.9500 . ?
C312 H31A 0.9500 . ?
C312 C31A 1.481(15) . ?
C312 C31B 1.05(3) . ?
C314 H314 0.9500 . ?
C314 H31B 0.9500 . ?
C314 C315 1.377(11) . ?
C314 C31A 1.294(16) . ?
C314 C31B 1.76(3) . ?
C315 H315 0.9500 . ?
C319 H319 0.9500 . ?
C319 H31C 0.9500 . ?
C319 C320 1.382(13) . ?
C319 C32A 1.253(18) . ?
C319 C32B 1.76(4) . ?
C320 H320 0.9500 . ?
C321 H321 0.9500 . ?
C321 C322 1.421(13) . ?
C322 H322 0.9500 . ?
C322 H32A 0.9500 . ?
C322 C32A 1.528(17) . ?
C322 C32B 1.02(3) . ?
C31A C36A 1.471(18) . ?
C32A C37A 1.482(19) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.304(17) . ?
C37A H37A 0.9500 . ?
C31B C36B 1.43(5) . ?
C32B C37B 1.48(4) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.36(4) . ?
C37B H37B 0.9500 . ?
Ga2 Br3 2.3277(15) . ?
Ga2 Br4 2.3590(14) . ?
Ga2 Br5 2.3083(14) . ?
Ga2 Br6 2.3064(15) . ?
N51A C51A 1.39(4) . ?
N51A C55A 1.29(4) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.33(5) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.27(5) . ?
C53A C54A 1.35(4) . ?
C53A C56A 1.49(3) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.36(4) . ?
C55A H55A 0.9500 . ?
C56A C56A 1.35(4) 2_756 ?
C56A H56A 0.9500 . ?
N51B C51B 1.37(4) . ?
N51B C55B 1.40(3) . ?
C51B H51B 0.9500 . ?
C51B C52B 1.39(5) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.52(4) . ?
C53B C54B 1.38(3) . ?
C53B C56B 1.47(3) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.40(3) . ?
C55B H55B 0.9500 . ?
C56B C56B 1.30(4) 2_756 ?
C56B H56B 0.9500 . ?
