#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:22:19 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/57/7705791.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_7705791
loop_
_publ_author_name
'Bamford, Karlee L.'
'Stephan, Douglas W.'
_publ_section_title
;
 Insertion reactions of the C-B-N-substituted borinium cation
 [MesBNⁱPr₂]<sup/>.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17571
_journal_page_last               17577
_journal_paper_doi               10.1039/d0dt03665j
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Cl7 Ga2, C22 H39 B N3'
_chemical_formula_sum            'C22 H39 B Cl7 Ga2 N3'
_chemical_formula_weight         744.013
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_audit_creation_date             2020-10-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5709(4)
_cell_length_b                   11.4698(5)
_cell_length_c                   28.3489(10)
_cell_measurement_reflns_used    5260
_cell_measurement_temperature    149.44
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.62
_cell_volume                     3437.2(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      149.44
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9906
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            46166
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9877
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         2.79
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1444 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.8210.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             1518.622
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.3595
_refine_diff_density_min         -1.0553
_refine_diff_density_rms         0.1844
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.488(11)
_refine_ls_d_res_high            0.7872
_refine_ls_d_res_low             7.2932
_refine_ls_goodness_of_fit_ref   1.0099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     328
_refine_ls_number_reflns         7302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0099
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.0038
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.984
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              35
_reflns_limit_l_min              -35
_reflns_number_gt                4888
_reflns_number_total             7302
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt03665j2.cif
_cod_data_source_block           ortho_a
_cod_depositor_comments
'Adding full bibliography for 7705788--7705792.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7705791
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.512(11)
 0.488(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C14(H14), C11(H11), C20(H20), C17(H17)
3.b Aromatic/amide H refined with riding coordinates:
 C05(H05), C08(H08)
3.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C10(H10a,H10b,H10c), C22(H22a,H22b,H22c), C07(H07a,H07b,
 H07c), C12(H12a,H12b,H12c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C04(H04a,
 H04b,H04c), C21(H21a,H21b,H21c), C19(H19a,H19b,H19c), C18(H18a,H18b,H18c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
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_refinement_flags_posn
Ga01 Ga 0.54398(5) -0.00304(4) 0.600131(15) 0.02794(13) Uani 1.000000 .
Ga02 Ga 0.21387(5) -0.03974(5) 0.661486(17) 0.03414(15) Uani 1.000000 .
Cl06 Cl 0.26274(15) -0.18539(12) 0.70422(5) 0.0498(4) Uani 1.000000 .
Cl04 Cl 0.33435(12) -0.05773(14) 0.59243(4) 0.0530(4) Uani 1.000000 .
Cl05 Cl 0.02705(13) -0.04849(15) 0.63249(5) 0.0592(4) Uani 1.000000 .
Cl01 Cl 0.63799(14) -0.11443(14) 0.55077(5) 0.0577(4) Uani 1.000000 .
Cl03 Cl 0.59664(13) -0.03130(14) 0.67139(4) 0.0546(4) Uani 1.000000 .
Cl07 Cl 0.26141(16) 0.12494(12) 0.69168(5) 0.0624(5) Uani 1.000000 .
Cl02 Cl 0.54850(19) 0.17471(13) 0.57875(6) 0.0744(6) Uani 1.000000 .
B01 B 0.5490(5) 0.4800(4) 0.59269(15) 0.0249(12) Uani 1.000000 .
N02 N 0.6877(3) 0.4894(3) 0.58193(10) 0.0245(9) Uani 1.000000 .
N03 N 0.5902(3) 0.4643(3) 0.64405(11) 0.0253(9) Uani 1.000000 .
N01 N 0.4359(3) 0.4853(3) 0.57016(11) 0.0321(9) Uani 1.000000 .
C01 C 0.7085(4) 0.4762(3) 0.62866(13) 0.0215(10) Uani 1.000000 .
C09 C 0.8678(5) 0.5862(4) 0.67466(16) 0.0293(12) Uani 1.000000 .
C02 C 0.8250(4) 0.4784(4) 0.65753(14) 0.0250(11) Uani 1.000000 .
C14 C 0.7792(5) 0.4974(4) 0.54271(14) 0.0339(11) Uani 1.000000 .
H14 H 0.7296(5) 0.5092(4) 0.51307(14) 0.0407(14) Uiso 1.000000 R
C11 C 0.5502(4) 0.4636(4) 0.69421(13) 0.0272(11) Uani 1.000000 .
H11 H 0.6287(4) 0.4648(4) 0.71387(13) 0.0327(13) Uiso 1.000000 R
C03 C 0.8839(5) 0.3730(4) 0.66934(17) 0.0282(12) Uani 1.000000 .
C05 C 0.9906(5) 0.3785(5) 0.69774(16) 0.0326(13) Uani 1.000000 .
H05 H 1.0332(5) 0.3082(5) 0.70567(16) 0.0391(16) Uiso 1.000000 R
C06 C 1.0369(5) 0.4827(5) 0.71484(15) 0.0397(13) Uani 1.000000 .
C20 C 0.4222(5) 0.5058(4) 0.51806(14) 0.0341(12) Uani 1.000000 .
H20 H 0.3295(5) 0.5074(4) 0.51098(14) 0.0409(14) Uiso 1.000000 R
C08 C 0.9763(5) 0.5842(5) 0.70306(18) 0.0402(14) Uani 1.000000 .
H08 H 1.0091(5) 0.6559(5) 0.71457(18) 0.0483(17) Uiso 1.000000 R
C13 C 0.4804(5) 0.3504(4) 0.70532(17) 0.0381(14) Uani 1.000000 .
H13a H 0.4023(15) 0.3466(13) 0.6868(8) 0.057(2) Uiso 1.000000 GR
H13b H 0.5345(12) 0.2838(4) 0.6973(10) 0.057(2) Uiso 1.000000 GR
H13c H 0.460(3) 0.3479(13) 0.7390(3) 0.057(2) Uiso 1.000000 GR
C10 C 0.8005(5) 0.6994(4) 0.6648(2) 0.0435(14) Uani 1.000000 .
H10a H 0.7317(19) 0.6858(6) 0.6423(9) 0.065(2) Uiso 1.000000 GR
H10b H 0.766(3) 0.7306(14) 0.6943(3) 0.065(2) Uiso 1.000000 GR
H10c H 0.8604(8) 0.7556(9) 0.6514(10) 0.065(2) Uiso 1.000000 GR
C17 C 0.3134(5) 0.4688(5) 0.59675(17) 0.0467(14) Uani 1.000000 .
H17 H 0.3358(5) 0.4537(5) 0.63047(17) 0.0560(17) Uiso 1.000000 R
C22 C 0.4794(6) 0.4053(4) 0.48958(16) 0.0478(16) Uani 1.000000 .
H22a H 0.5712(7) 0.4038(18) 0.4942(9) 0.072(2) Uiso 1.000000 GR
H22b H 0.443(2) 0.3313(5) 0.5003(8) 0.072(2) Uiso 1.000000 GR
H22c H 0.461(3) 0.4164(16) 0.4560(2) 0.072(2) Uiso 1.000000 GR
C07 C 1.1517(5) 0.4856(6) 0.74733(16) 0.0569(17) Uani 1.000000 .
H07a H 1.190(2) 0.5634(10) 0.7465(9) 0.085(3) Uiso 1.000000 GR
H07b H 1.1253(7) 0.468(3) 0.7797(3) 0.085(3) Uiso 1.000000 GR
H07c H 1.2137(15) 0.428(2) 0.7368(8) 0.085(3) Uiso 1.000000 GR
C12 C 0.4764(5) 0.5734(4) 0.70555(16) 0.0357(13) Uani 1.000000 .
H12a H 0.5295(10) 0.6418(4) 0.6995(10) 0.054(2) Uiso 1.000000 GR
H12b H 0.4006(15) 0.5769(13) 0.6857(7) 0.054(2) Uiso 1.000000 GR
H12c H 0.451(2) 0.5724(12) 0.7388(3) 0.054(2) Uiso 1.000000 GR
C15 C 0.8660(5) 0.6027(5) 0.54840(19) 0.0511(16) Uani 1.000000 .
H15a H 0.8149(5) 0.6736(6) 0.5512(11) 0.077(2) Uiso 1.000000 GR
H15b H 0.918(2) 0.5931(14) 0.5769(7) 0.077(2) Uiso 1.000000 GR
H15c H 0.921(2) 0.6090(18) 0.5208(6) 0.077(2) Uiso 1.000000 GR
C16 C 0.8518(6) 0.3852(5) 0.5373(2) 0.063(2) Uani 1.000000 .
H16a H 0.915(2) 0.3793(16) 0.5623(9) 0.094(3) Uiso 1.000000 GR
H16b H 0.7933(8) 0.3191(5) 0.5395(13) 0.094(3) Uiso 1.000000 GR
H16c H 0.894(3) 0.3841(16) 0.5065(6) 0.094(3) Uiso 1.000000 GR
C04 C 0.8322(5) 0.2572(4) 0.6546(2) 0.0491(15) Uani 1.000000 .
H04a H 0.9023(5) 0.2033(10) 0.6486(11) 0.074(2) Uiso 1.000000 GR
H04b H 0.779(3) 0.2259(14) 0.6798(6) 0.074(2) Uiso 1.000000 GR
H04c H 0.782(3) 0.2665(6) 0.6258(7) 0.074(2) Uiso 1.000000 GR
C21 C 0.4749(6) 0.6231(4) 0.50445(17) 0.0448(15) Uani 1.000000 .
H21a H 0.435(2) 0.6838(5) 0.5237(8) 0.067(2) Uiso 1.000000 GR
H21b H 0.5665(7) 0.6237(10) 0.5097(10) 0.067(2) Uiso 1.000000 GR
H21c H 0.457(3) 0.6380(13) 0.4710(3) 0.067(2) Uiso 1.000000 GR
C19 C 0.2396(6) 0.3648(5) 0.5795(2) 0.0663(19) Uani 1.000000 .
H19a H 0.211(3) 0.3790(15) 0.5471(5) 0.099(3) Uiso 1.000000 GR
H19b H 0.2937(13) 0.2955(9) 0.5802(13) 0.099(3) Uiso 1.000000 GR
H19c H 0.166(2) 0.352(2) 0.5999(9) 0.099(3) Uiso 1.000000 GR
C18 C 0.2362(5) 0.5816(5) 0.5955(2) 0.0663(18) Uani 1.000000 .
H18a H 0.2863(14) 0.6454(8) 0.6089(12) 0.099(3) Uiso 1.000000 GR
H18b H 0.214(3) 0.6002(19) 0.5627(2) 0.099(3) Uiso 1.000000 GR
H18c H 0.1586(18) 0.5715(12) 0.6140(11) 0.099(3) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ga 0.25329 1.65181 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71889996529
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
Cl01 Ga01 Cl04 102.79(5) . . ?
Cl03 Ga01 Cl04 107.45(5) . . ?
Cl03 Ga01 Cl01 114.20(6) . . ?
Cl02 Ga01 Cl04 104.74(7) . . ?
Cl02 Ga01 Cl01 112.06(7) . . ?
Cl02 Ga01 Cl03 114.33(6) . . ?
Cl04 Ga02 Cl06 105.93(6) . . ?
Cl05 Ga02 Cl06 113.94(6) . . ?
Cl05 Ga02 Cl04 100.15(5) . . ?
Cl07 Ga02 Cl06 114.18(6) . . ?
Cl07 Ga02 Cl04 106.55(6) . . ?
Cl07 Ga02 Cl05 114.37(7) . . ?
Ga02 Cl04 Ga01 114.69(5) . . ?
N03 B01 N02 85.6(3) . . ?
N01 B01 N02 139.6(4) . . ?
N01 B01 N03 134.8(4) . . ?
C01 B01 N02 43.2(2) . . ?
C01 B01 N03 42.4(2) . . ?
C01 B01 N01 176.7(4) . . ?
C01 N02 B01 87.2(3) . . ?
C14 N02 B01 142.9(3) . . ?
C14 N02 C01 129.7(4) . . ?
C01 N03 B01 86.8(3) . . ?
C11 N03 B01 146.3(4) . . ?
C11 N03 C01 125.6(3) . . ?
C20 N01 B01 123.7(4) . . ?
C17 N01 B01 121.0(4) . . ?
C17 N01 C20 115.3(4) . . ?
N02 C01 B01 49.5(2) . . ?
N03 C01 B01 50.8(2) . . ?
N03 C01 N02 100.3(4) . . ?
C02 C01 B01 176.7(3) . . ?
C02 C01 N02 132.6(4) . . ?
C02 C01 N03 127.1(3) . . ?
C08 C09 C02 116.6(4) . . ?
C10 C09 C02 122.9(4) . . ?
C10 C09 C08 120.5(4) . . ?
C09 C02 C01 118.3(4) . . ?
C03 C02 C01 119.2(4) . . ?
C03 C02 C09 122.3(4) . . ?
H14 C14 N02 107.3(2) . . ?
C15 C14 N02 111.3(4) . . ?
C15 C14 H14 107.3(3) . . ?
C16 C14 N02 111.0(4) . . ?
C16 C14 H14 107.3(3) . . ?
C16 C14 C15 112.4(4) . . ?
H11 C11 N03 107.3(2) . . ?
C13 C11 N03 109.9(4) . . ?
C13 C11 H11 107.3(3) . . ?
C12 C11 N03 110.2(3) . . ?
C12 C11 H11 107.3(3) . . ?
C12 C11 C13 114.5(4) . . ?
C05 C03 C02 117.4(4) . . ?
C04 C03 C02 122.5(4) . . ?
C04 C03 C05 120.0(4) . . ?
H05 C05 C03 118.9(3) . . ?
C06 C05 C03 122.1(5) . . ?
C06 C05 H05 118.9(3) . . ?
C08 C06 C05 119.0(4) . . ?
C07 C06 C05 120.9(5) . . ?
C07 C06 C08 120.0(5) . . ?
H20 C20 N01 107.1(2) . . ?
C22 C20 N01 111.2(4) . . ?
C22 C20 H20 107.1(3) . . ?
C21 C20 N01 110.8(4) . . ?
C21 C20 H20 107.1(3) . . ?
C21 C20 C22 113.0(4) . . ?
C06 C08 C09 122.4(5) . . ?
H08 C08 C09 118.8(3) . . ?
H08 C08 C06 118.8(3) . . ?
H13a C13 C11 109.5 . . ?
H13b C13 C11 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C11 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H10a C10 C09 109.5 . . ?
H10b C10 C09 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C09 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H17 C17 N01 107.2(2) . . ?
C19 C17 N01 112.4(4) . . ?
C19 C17 H17 107.2(3) . . ?
C18 C17 N01 109.9(4) . . ?
C18 C17 H17 107.2(3) . . ?
C18 C17 C19 112.6(4) . . ?
H22a C22 C20 109.5 . . ?
H22b C22 C20 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C20 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H07a C07 C06 109.5 . . ?
H07b C07 C06 109.5 . . ?
H07b C07 H07a 109.5 . . ?
H07c C07 C06 109.5 . . ?
H07c C07 H07a 109.5 . . ?
H07c C07 H07b 109.5 . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H15a C15 C14 109.5 . . ?
H15b C15 C14 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C14 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C14 109.5 . . ?
H16b C16 C14 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C14 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H04a C04 C03 109.5 . . ?
H04b C04 C03 109.5 . . ?
H04b C04 H04a 109.5 . . ?
H04c C04 C03 109.5 . . ?
H04c C04 H04a 109.5 . . ?
H04c C04 H04b 109.5 . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H19a C19 C17 109.5 . . ?
H19b C19 C17 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C17 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
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
Ga01 Cl04 2.3134(13) . ?
Ga01 Cl01 2.1395(14) . ?
Ga01 Cl03 2.1203(12) . ?
Ga01 Cl02 2.1276(15) . ?
Ga02 Cl06 2.1273(14) . ?
Ga02 Cl04 2.3445(13) . ?
Ga02 Cl05 2.1415(14) . ?
Ga02 Cl07 2.1338(15) . ?
B01 N02 1.502(6) . ?
B01 N03 1.530(5) . ?
B01 N01 1.356(6) . ?
B01 C01 1.972(7) . ?
N02 C01 1.352(4) . ?
N02 C14 1.476(5) . ?
N03 C01 1.332(5) . ?
N03 C11 1.483(5) . ?
N01 C20 1.503(5) . ?
N01 C17 1.510(6) . ?
C01 C02 1.479(6) . ?
C09 C02 1.403(6) . ?
C09 C08 1.402(7) . ?
C09 C10 1.507(7) . ?
C02 C03 1.400(6) . ?
C14 H14 1.0000 . ?
C14 C15 1.525(7) . ?
C14 C16 1.506(7) . ?
C11 H11 1.0000 . ?
C11 C13 1.526(6) . ?
C11 C12 1.516(6) . ?
C03 C05 1.387(6) . ?
C03 C04 1.496(7) . ?
C05 H05 0.9500 . ?
C05 C06 1.379(7) . ?
C06 C08 1.370(7) . ?
C06 C07 1.524(6) . ?
C20 H20 1.0000 . ?
C20 C22 1.532(7) . ?
C20 C21 1.507(6) . ?
C08 H08 0.9500 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C17 H17 1.0000 . ?
C17 C19 1.508(7) . ?
C17 C18 1.530(7) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C07 H07a 0.9800 . ?
C07 H07b 0.9800 . ?
C07 H07c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C04 H04a 0.9800 . ?
C04 H04b 0.9800 . ?
C04 H04c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
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
B01 N02 C01 N03 1.0(3) . . . . ?
B01 N02 C01 C02 -176.5(3) . . . . ?
B01 N02 C14 C15 126.3(7) . . . . ?
B01 N02 C14 C16 -107.7(7) . . . . ?
B01 N03 C01 N02 -0.9(3) . . . . ?
B01 N03 C01 C02 176.8(3) . . . . ?
B01 N03 C11 C13 76.2(7) . . . . ?
B01 N03 C11 C12 -50.8(7) . . . . ?
B01 N01 C20 C22 64.5(5) . . . . ?
B01 N01 C20 C21 -62.2(5) . . . . ?
B01 N01 C17 C19 -118.5(5) . . . . ?
B01 N01 C17 C18 115.3(5) . . . . ?
B01 C01 N02 C14 -175.4(3) . . . . ?
B01 C01 N03 C11 -169.7(3) . . . . ?
N02 C01 N03 C11 -170.7(3) . . . . ?
N02 C01 C02 C09 87.5(5) . . . . ?
N02 C01 C02 C03 -96.6(5) . . . . ?
N03 C01 C02 C09 -89.4(5) . . . . ?
N03 C01 C02 C03 86.5(5) . . . . ?
C01 C02 C09 C08 178.1(4) . . . . ?
C01 C02 C09 C10 -0.2(5) . . . . ?
C01 C02 C03 C05 -178.0(4) . . . . ?
C01 C02 C03 C04 -1.2(5) . . . . ?
C09 C02 C03 C05 -2.2(5) . . . . ?
C09 C02 C03 C04 174.6(5) . . . . ?
C09 C08 C06 C05 0.8(6) . . . . ?
C09 C08 C06 C07 -177.8(5) . . . . ?
C02 C03 C05 C06 1.3(5) . . . . ?
C03 C05 C06 C08 -0.6(6) . . . . ?
C03 C05 C06 C07 177.9(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.512(11)
2 0.488(11)
