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

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

data_finala_a
_database_code_depnum_ccdc_archive 'CCDC 2039895'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H25 B F3 N O3 S'
_chemical_formula_sum            'C16 H25 B F3 N O3 S'
_chemical_formula_weight         379.24
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3324(7)
_cell_length_b                   14.1207(13)
_cell_length_c                   16.7259(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.053(5)
_cell_angle_gamma                90
_cell_volume                     1968.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2390
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0872 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.8916.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1477
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33407
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.942
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2270
_reflns_number_total             4220
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      0.996
_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)+(0.0482P)²+0.6141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1308
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S01-O02 \\sim S01-O03
 with sigma of 0.02
 C01A-F01A \\sim C01A-F02A \\sim C01A-F03A
 with sigma of 0.02
 C01B-F01B \\sim C01B-F02B \\sim C01B-F03B
 with sigma of 0.02
3. Rigid bond restraints
 C01A, F01A, F02A, F03A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01B, F01B, F02B, F03B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C01A \\sim F01A \\sim F02A \\sim F03A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C01B \\sim F01B \\sim F02B \\sim F03B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(F01A) = Uanis(F01B)
Uanis(F02A) = Uanis(F02B)
Uanis(F03A) = Uanis(F03B)
Uanis(C01A) = Uanis(C01B)
5. Others
 Sof(C01B)=Sof(F01B)=Sof(F02B)=Sof(F03B)=1-FVAR(1)
 Sof(C01A)=Sof(F01A)=Sof(F02A)=Sof(F03A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C100(H100), C200(H200)
6.b Aromatic/amide H refined with riding coordinates:
 C302(H302), C304(H304)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C101(H10A,H10B,
 H10C), C102(H10D,H10E,H10F), C201(H20A,H20B,H20C), C202(H20D,H20E,H20F)
;
_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
B01 B 0.4092(4) 0.6058(2) 0.71101(19) 0.0193(7) Uani 1 1 d . . . . .
N01 N 0.2440(3) 0.60184(16) 0.71023(13) 0.0192(5) Uani 1 1 d . . . . .
O01 O 0.4804(2) 0.63605(14) 0.63541(11) 0.0265(5) Uani 1 1 d . . . . .
O02 O 0.7334(2) 0.72022(15) 0.66036(13) 0.0380(6) Uani 1 1 d D . . . .
O03 O 0.7367(2) 0.55887(15) 0.60621(13) 0.0397(6) Uani 1 1 d D . . . .
S01 S 0.65918(8) 0.64728(6) 0.61547(5) 0.0269(2) Uani 1 1 d D . . . .
C01A C 0.6299(8) 0.6985(8) 0.5172(7) 0.0387(16) Uani 0.85(4) 1 d D U P A 1
F01A F 0.5490(9) 0.7788(9) 0.5205(5) 0.056(2) Uani 0.85(4) 1 d D U P A 1
F02A F 0.5527(7) 0.6397(10) 0.4687(3) 0.0607(18) Uani 0.85(4) 1 d D U P A 1
F03A F 0.7730(10) 0.7171(9) 0.4850(5) 0.068(2) Uani 0.85(4) 1 d D U P A 1
C01B C 0.616(4) 0.675(3) 0.506(5) 0.0387(16) Uani 0.15(4) 1 d D U P A 2
F01B F 0.522(4) 0.747(3) 0.505(2) 0.056(2) Uani 0.15(4) 1 d D U P A 2
F02B F 0.544(4) 0.604(4) 0.474(2) 0.0607(18) Uani 0.15(4) 1 d D U P A 2
F03B F 0.754(5) 0.691(4) 0.475(3) 0.068(2) Uani 0.15(4) 1 d D U P A 2
C30 C 0.5101(4) 0.7542(2) 0.82710(19) 0.0314(8) Uani 1 1 d . . . . .
H30A H 0.531859 0.791550 0.875304 0.047 Uiso 1 1 calc R U . . .
H30B H 0.395572 0.758059 0.814040 0.047 Uiso 1 1 calc R U . . .
H30C H 0.573193 0.779324 0.782457 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7573(4) 0.5084(3) 1.00635(19) 0.0447(9) Uani 1 1 d . . . . .
H31A H 0.818875 0.562433 1.026715 0.067 Uiso 1 1 calc R U . . .
H31B H 0.829309 0.454354 0.998398 0.067 Uiso 1 1 calc R U . . .
H31C H 0.673826 0.491393 1.044987 0.067 Uiso 1 1 calc R U . . .
C32 C 0.5441(4) 0.4124(2) 0.7367(2) 0.0358(8) Uani 1 1 d . . . . .
H32A H 0.429199 0.407871 0.724856 0.054 Uiso 1 1 calc R U . . .
H32B H 0.582467 0.351621 0.757631 0.054 Uiso 1 1 calc R U . . .
H32C H 0.602805 0.428061 0.687730 0.054 Uiso 1 1 calc R U . . .
C100 C 0.1564(3) 0.5713(2) 0.78337(17) 0.0253(7) Uani 1 1 d . . . . .
H100 H 0.238976 0.557834 0.825298 0.030 Uiso 1 1 calc R U . . .
C101 C 0.0636(4) 0.4796(2) 0.7696(2) 0.0456(9) Uani 1 1 d . . . . .
H10A H -0.024584 0.491369 0.732053 0.068 Uiso 1 1 calc R U . . .
H10B H 0.020074 0.456975 0.820485 0.068 Uiso 1 1 calc R U . . .
H10C H 0.135797 0.431640 0.747234 0.068 Uiso 1 1 calc R U . . .
C102 C 0.0477(3) 0.6486(2) 0.81604(19) 0.0358(8) Uani 1 1 d . . . . .
H10D H 0.110044 0.706786 0.823721 0.054 Uiso 1 1 calc R U . . .
H10E H 0.002704 0.628344 0.867370 0.054 Uiso 1 1 calc R U . . .
H10F H -0.039615 0.660609 0.778086 0.054 Uiso 1 1 calc R U . . .
C200 C 0.1396(3) 0.6264(2) 0.64115(18) 0.0289(8) Uani 1 1 d . . . . .
H200 H 0.026400 0.617978 0.659603 0.035 Uiso 1 1 calc R U . . .
C201 C 0.1626(4) 0.5592(3) 0.5710(2) 0.0516(10) Uani 1 1 d . . . . .
H20A H 0.269980 0.568224 0.548317 0.077 Uiso 1 1 calc R U . . .
H20B H 0.081572 0.572456 0.530001 0.077 Uiso 1 1 calc R U . . .
H20C H 0.151226 0.493692 0.589438 0.077 Uiso 1 1 calc R U . . .
C202 C 0.1565(4) 0.7295(2) 0.6169(2) 0.0439(9) Uani 1 1 d . . . . .
H20D H 0.147067 0.769781 0.664400 0.066 Uiso 1 1 calc R U . . .
H20E H 0.071759 0.745846 0.578698 0.066 Uiso 1 1 calc R U . . .
H20F H 0.261644 0.739392 0.592076 0.066 Uiso 1 1 calc R U . . .
C300 C 0.5196(3) 0.5819(2) 0.78458(17) 0.0190(6) Uani 1 1 d . . . . .
C301 C 0.5556(3) 0.6524(2) 0.84170(16) 0.0215(7) Uani 1 1 d . . . . .
C302 C 0.6345(3) 0.6271(2) 0.91135(17) 0.0276(8) Uani 1 1 d . . . . .
H302 H 0.658363 0.674900 0.949555 0.033 Uiso 1 1 calc R U . . .
C303 C 0.6799(3) 0.5349(2) 0.92731(17) 0.0281(8) Uani 1 1 d . . . . .
C304 C 0.6504(3) 0.4666(2) 0.86958(18) 0.0287(7) Uani 1 1 d . . . . .
H304 H 0.684340 0.403259 0.878770 0.034 Uiso 1 1 calc R U . . .
C305 C 0.5718(3) 0.4888(2) 0.79826(17) 0.0227(7) 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
B01 N01 1.377(4) . ?
B01 O01 1.461(4) . ?
B01 C300 1.572(4) . ?
N01 C100 1.489(3) . ?
N01 C200 1.487(4) . ?
O01 S01 1.5353(18) . ?
O02 S01 1.416(2) . ?
O03 S01 1.414(2) . ?
S01 C01A 1.812(12) . ?
S01 C01B 1.90(9) . ?
C01A F01A 1.321(7) . ?
C01A F02A 1.326(7) . ?
C01A F03A 1.335(7) . ?
C01B F01B 1.29(3) . ?
C01B F02B 1.29(3) . ?
C01B F03B 1.29(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C301 1.507(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C303 1.517(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C305 1.508(4) . ?
C100 H100 1.0000 . ?
C100 C101 1.525(4) . ?
C100 C102 1.521(4) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C200 H200 1.0000 . ?
C200 C201 1.521(4) . ?
C200 C202 1.518(4) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C300 C301 1.412(4) . ?
C300 C305 1.404(4) . ?
C301 C302 1.384(4) . ?
C302 H302 0.9500 . ?
C302 C303 1.383(4) . ?
C303 C304 1.387(4) . ?
C304 H304 0.9500 . ?
C304 C305 1.396(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
N01 B01 O01 114.2(3) . . ?
N01 B01 C300 125.6(3) . . ?
O01 B01 C300 120.2(2) . . ?
B01 N01 C100 119.6(2) . . ?
B01 N01 C200 125.6(2) . . ?
C200 N01 C100 114.8(2) . . ?
B01 O01 S01 127.81(18) . . ?
O01 S01 C01A 96.2(2) . . ?
O01 S01 C01B 92.6(10) . . ?
O02 S01 O01 112.54(12) . . ?
O02 S01 C01A 104.4(4) . . ?
O02 S01 C01B 116.2(13) . . ?
O03 S01 O01 112.07(12) . . ?
O03 S01 O02 120.06(14) . . ?
O03 S01 C01A 108.3(3) . . ?
O03 S01 C01B 99.4(11) . . ?
F01A C01A S01 111.9(6) . . ?
F01A C01A F02A 108.4(6) . . ?
F01A C01A F03A 107.7(7) . . ?
F02A C01A S01 111.7(6) . . ?
F02A C01A F03A 108.1(6) . . ?
F03A C01A S01 109.0(7) . . ?
F01B C01B S01 107(4) . . ?
F01B C01B F02B 109(4) . . ?
F01B C01B F03B 114(5) . . ?
F02B C01B S01 110(4) . . ?
F03B C01B S01 105(5) . . ?
F03B C01B F02B 112(4) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C301 C30 H30A 109.5 . . ?
C301 C30 H30B 109.5 . . ?
C301 C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C303 C31 H31A 109.5 . . ?
C303 C31 H31B 109.5 . . ?
C303 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C305 C32 H32A 109.5 . . ?
C305 C32 H32B 109.5 . . ?
C305 C32 H32C 109.5 . . ?
N01 C100 H100 107.1 . . ?
N01 C100 C101 111.7(3) . . ?
N01 C100 C102 112.3(2) . . ?
C101 C100 H100 107.1 . . ?
C102 C100 H100 107.1 . . ?
C102 C100 C101 111.2(2) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N01 C200 H200 106.5 . . ?
N01 C200 C201 112.3(2) . . ?
N01 C200 C202 112.1(2) . . ?
C201 C200 H200 106.5 . . ?
C202 C200 H200 106.5 . . ?
C202 C200 C201 112.4(3) . . ?
C200 C201 H20A 109.5 . . ?
C200 C201 H20B 109.5 . . ?
C200 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C200 C202 H20D 109.5 . . ?
C200 C202 H20E 109.5 . . ?
C200 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C301 C300 B01 120.1(2) . . ?
C305 C300 B01 120.6(3) . . ?
C305 C300 C301 119.0(3) . . ?
C300 C301 C30 120.7(3) . . ?
C302 C301 C30 120.1(3) . . ?
C302 C301 C300 119.2(3) . . ?
C301 C302 H302 118.8 . . ?
C303 C302 C301 122.4(3) . . ?
C303 C302 H302 118.8 . . ?
C302 C303 C31 121.1(3) . . ?
C302 C303 C304 118.2(3) . . ?
C304 C303 C31 120.7(3) . . ?
C303 C304 H304 119.3 . . ?
C303 C304 C305 121.4(3) . . ?
C305 C304 H304 119.3 . . ?
C300 C305 C32 120.8(3) . . ?
C304 C305 C32 119.6(3) . . ?
C304 C305 C300 119.7(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
B01 N01 C100 C101 -116.4(3) . . . . ?
B01 N01 C100 C102 117.8(3) . . . . ?
B01 N01 C200 C201 65.2(4) . . . . ?
B01 N01 C200 C202 -62.5(4) . . . . ?
B01 O01 S01 O02 -65.4(3) . . . . ?
B01 O01 S01 O03 73.5(3) . . . . ?
B01 O01 S01 C01A -173.9(4) . . . . ?
B01 O01 S01 C01B 174.7(13) . . . . ?
B01 C300 C301 C30 -9.1(4) . . . . ?
B01 C300 C301 C302 171.4(2) . . . . ?
B01 C300 C305 C32 9.1(4) . . . . ?
B01 C300 C305 C304 -171.0(3) . . . . ?
N01 B01 O01 S01 -179.46(19) . . . . ?
N01 B01 C300 C301 -86.2(4) . . . . ?
N01 B01 C300 C305 88.1(4) . . . . ?
O01 B01 N01 C100 179.5(2) . . . . ?
O01 B01 N01 C200 -0.8(4) . . . . ?
O01 B01 C300 C301 93.1(3) . . . . ?
O01 B01 C300 C305 -92.6(3) . . . . ?
O01 S01 C01A F01A 60.3(4) . . . . ?
O01 S01 C01A F02A -61.4(4) . . . . ?
O01 S01 C01A F03A 179.3(4) . . . . ?
O02 S01 C01A F01A -54.9(4) . . . . ?
O02 S01 C01A F02A -176.6(4) . . . . ?
O02 S01 C01A F03A 64.1(4) . . . . ?
O03 S01 C01A F01A 176.1(3) . . . . ?
O03 S01 C01A F02A 54.4(5) . . . . ?
O03 S01 C01A F03A -65.0(5) . . . . ?
C30 C301 C302 C303 -179.5(3) . . . . ?
C31 C303 C304 C305 176.7(3) . . . . ?
C100 N01 C200 C201 -115.1(3) . . . . ?
C100 N01 C200 C202 117.2(3) . . . . ?
C200 N01 C100 C101 63.9(3) . . . . ?
C200 N01 C100 C102 -61.9(3) . . . . ?
C300 B01 N01 C100 -1.1(4) . . . . ?
C300 B01 N01 C200 178.6(3) . . . . ?
C300 B01 O01 S01 1.1(4) . . . . ?
C300 C301 C302 C303 0.0(4) . . . . ?
C301 C300 C305 C32 -176.5(2) . . . . ?
C301 C300 C305 C304 3.4(4) . . . . ?
C301 C302 C303 C31 -176.3(3) . . . . ?
C301 C302 C303 C304 2.7(4) . . . . ?
C302 C303 C304 C305 -2.3(4) . . . . ?
C303 C304 C305 C32 179.2(3) . . . . ?
C303 C304 C305 C300 -0.7(4) . . . . ?
C305 C300 C301 C30 176.5(2) . . . . ?
C305 C300 C301 C302 -3.1(4) . . . . ?

_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_mono_a
_database_code_depnum_ccdc_archive 'CCDC 2039899'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B C24 F20, C17 H18 N, 1.5(C6 H4 Cl2)'
_chemical_formula_sum            'C50 H24 B Cl3 F20 N'
_chemical_formula_weight         1135.86
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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      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                   16.669(2)
_cell_length_b                   17.8450(18)
_cell_length_c                   17.410(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.460(6)
_cell_angle_gamma                90
_cell_volume                     4595.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1204
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.06
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.9184.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62751
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.806
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4103
_reflns_number_total             8079
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0621
_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)+(0.0591P)²+8.1102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl0B-C91B \\sim Cl0B-C95B
 with sigma of 0.005
 Cl5B-C94B \\sim Cl5B-C90B
 with sigma of 0.005
 Cl0A-C91A \\sim Cl0A-C95A
 with sigma of 0.005
 Cl5A-C94A \\sim Cl5A-C90A
 with sigma of 0.005
3. Restrained planarity
 Cl0B, Cl5B, C90B, C91B, C92B, C93B, C94B, C95B
 with sigma of 0.1
 Cl0A, Cl5A, C90A, C91A, C92A, C93A, C94A, C95A
 with sigma of 0.1
 Cl8, Cl13, C8, C9, C10, C11, C12, C13
 with sigma of 0.1
4. Rigid bond restraints
 Cl0A, Cl5A, C90A, C91A, C92A, C93A, C94A, C95A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C90B \\sim C91B \\sim C92B \\sim C93B \\sim C94B \\sim C95B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Cl0A \\sim Cl5A \\sim C90A \\sim C91A \\sim C92A \\sim C93A \\sim C94A \\sim
C95A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
2A
Cl8 \\sim Cl13 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(Cl0B) \\sim Ueq, Uanis(Cl5B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C90A) = Uanis(C90B)
Uanis(C91A) = Uanis(C91B)
Uanis(C92A) = Uanis(C92A)
Uanis(C93A) = Uanis(C93B)
Uanis(C94A) = Uanis(C94B)
Uanis(C95A) = Uanis(C94B)
6. Others
 Sof(Cl0B)=Sof(Cl5B)=Sof(C90B)=Sof(C91B)=Sof(H91B)=Sof(C92B)=Sof(H92B)=
 Sof(C93B)=Sof(H93B)=Sof(C94B)=Sof(H94B)=Sof(C95B)=1-FVAR(1)
 Sof(Cl0A)=Sof(Cl5A)=Sof(C90A)=Sof(C91A)=Sof(H91A)=Sof(C92A)=Sof(H92A)=
 Sof(C93A)=Sof(H93A)=Sof(C94A)=Sof(H94A)=Sof(C95A)=FVAR(1)
 Fixed Sof: Cl8(0.5) Cl13(0.5) C8(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5)
 C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C102(H102), C104(H104), C201(H201), C202(H202), C204(H204), C205(H205),
 C9(H9), C10(H10), C11(H11), C12(H12), C91A(H91A), C92A(H92A), C93A(H93A),
 C94A(H94A), C91B(H91B), C92B(H92B), C93B(H93B), C94B(H94B)
7.b Fitted hexagon refined as free rotating group:
 C8(C9,C10,C11,C12,C13), C90A(C91A,C92A,C93A,C94A,C95A), C90B(C91B,C92B,C93B,
 C94B,C95B)
7.c Idealised Me refined as rotating group:
 C01(H01A,H01B,H01C), C02(H02A,H02B,H02C), C03(H03A,H03B,H03C), C04(H04A,H04B,
 H04C)
;
_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
B01 B 0.2641(4) 1.3160(3) 1.4986(4) 0.0287(13) Uani 1 1 d . . . . .
N01 N -0.2554(3) 1.2100(3) 1.4349(3) 0.0518(13) Uani 1 1 d . . . . .
C001 C -0.2154(4) 1.1638(3) 1.4849(4) 0.0435(14) Uani 1 1 d . . . . .
C01 C -0.0605(4) 1.2074(3) 1.6399(4) 0.0647(18) Uani 1 1 d . . . . .
H01A H -0.030393 1.216585 1.702424 0.097 Uiso 1 1 calc R U . . .
H01B H -0.112067 1.241533 1.611769 0.097 Uiso 1 1 calc R U . . .
H01C H -0.017720 1.216108 1.616736 0.097 Uiso 1 1 calc R U . . .
C02 C -0.0300(4) 0.9380(3) 1.7336(4) 0.0588(17) Uani 1 1 d . . . . .
H02A H 0.034939 0.948918 1.763669 0.088 Uiso 1 1 calc R U . . .
H02B H -0.039869 0.889046 1.705260 0.088 Uiso 1 1 calc R U . . .
H02C H -0.053901 0.937379 1.775567 0.088 Uiso 1 1 calc R U . . .
C03 C -0.2822(4) 1.0126(3) 1.4424(4) 0.0629(18) Uani 1 1 d . . . . .
H03A H -0.273614 1.030296 1.393461 0.094 Uiso 1 1 calc R U . . .
H03B H -0.336027 1.036471 1.440724 0.094 Uiso 1 1 calc R U . . .
H03C H -0.290239 0.958132 1.438833 0.094 Uiso 1 1 calc R U . . .
C04 C -0.4830(4) 1.4382(3) 1.2178(4) 0.0591(17) Uani 1 1 d . . . . .
H04A H -0.447476 1.482345 1.218942 0.089 Uiso 1 1 calc R U . . .
H04B H -0.526036 1.451980 1.239272 0.089 Uiso 1 1 calc R U . . .
H04C H -0.516141 1.419668 1.158310 0.089 Uiso 1 1 calc R U . . .
C100 C -0.1682(4) 1.1072(3) 1.5452(4) 0.0414(14) Uani 1 1 d . . . . .
C101 C -0.0932(4) 1.1280(3) 1.6226(4) 0.0442(14) Uani 1 1 d . . . . .
C102 C -0.0497(4) 1.0721(3) 1.6815(4) 0.0457(14) Uani 1 1 d . . . . .
H102 H 0.001578 1.084680 1.734424 0.055 Uiso 1 1 calc R U . . .
C103 C -0.0778(4) 0.9976(3) 1.6666(4) 0.0462(14) Uani 1 1 d . . . . .
C104 C -0.1529(4) 0.9794(3) 1.5876(4) 0.0470(15) Uani 1 1 d . . . . .
H104 H -0.171494 0.928510 1.576347 0.056 Uiso 1 1 calc R U . . .
C105 C -0.2006(3) 1.0327(3) 1.5259(4) 0.0421(14) Uani 1 1 d . . . . .
C200 C -0.3094(4) 1.2671(3) 1.3802(4) 0.0446(14) Uani 1 1 d . . . . .
C201 C -0.3695(4) 1.2495(3) 1.2959(4) 0.0458(15) Uani 1 1 d . . . . .
H201 H -0.372311 1.200183 1.274157 0.055 Uiso 1 1 calc R U . . .
C202 C -0.4256(4) 1.3053(3) 1.2438(4) 0.0450(14) Uani 1 1 d . . . . .
H202 H -0.468257 1.293850 1.185927 0.054 Uiso 1 1 calc R U . . .
C203 C -0.4208(4) 1.3780(3) 1.2744(4) 0.0447(14) Uani 1 1 d . . . . .
C204 C -0.3571(4) 1.3939(3) 1.3594(4) 0.0491(15) Uani 1 1 d . . . . .
H204 H -0.351910 1.443632 1.380610 0.059 Uiso 1 1 calc R U . . .
C205 C -0.3014(4) 1.3387(3) 1.4131(4) 0.0528(16) Uani 1 1 d . . . . .
H205 H -0.258642 1.349712 1.471085 0.063 Uiso 1 1 calc R U . . .
C300 C 0.3239(3) 1.2956(2) 1.6023(3) 0.0257(11) Uani 1 1 d . . . . .
C301 C 0.3043(3) 1.2315(2) 1.6349(3) 0.0290(12) Uani 1 1 d . . . . .
C302 C 0.3441(3) 1.2115(3) 1.7209(3) 0.0323(12) Uani 1 1 d . . . . .
C303 C 0.4070(3) 1.2580(3) 1.7807(3) 0.0333(12) Uani 1 1 d . . . . .
C304 C 0.4289(3) 1.3231(3) 1.7533(3) 0.0319(12) Uani 1 1 d . . . . .
C305 C 0.3878(3) 1.3410(2) 1.6660(3) 0.0291(12) Uani 1 1 d . . . . .
C400 C 0.1646(3) 1.3354(2) 1.4939(3) 0.0291(12) Uani 1 1 d . . . . .
C401 C 0.1562(3) 1.3991(3) 1.5355(3) 0.0308(12) Uani 1 1 d . . . . .
C402 C 0.0814(3) 1.4167(2) 1.5465(3) 0.0325(12) Uani 1 1 d . . . . .
C403 C 0.0106(3) 1.3683(3) 1.5171(3) 0.0344(12) Uani 1 1 d . . . . .
C404 C 0.0140(3) 1.3043(3) 1.4759(3) 0.0343(13) Uani 1 1 d . . . . .
C405 C 0.0891(3) 1.2894(2) 1.4640(3) 0.0301(12) Uani 1 1 d . . . . .
C500 C 0.2611(3) 1.2468(2) 1.4342(3) 0.0259(11) Uani 1 1 d . . . . .
C501 C 0.2026(3) 1.2509(3) 1.3455(3) 0.0326(12) Uani 1 1 d . . . . .
C502 C 0.2011(3) 1.2006(3) 1.2854(3) 0.0364(13) Uani 1 1 d . . . . .
C503 C 0.2591(4) 1.1413(3) 1.3103(3) 0.0377(13) Uani 1 1 d . . . . .
C504 C 0.3208(3) 1.1345(3) 1.3964(3) 0.0328(12) Uani 1 1 d . . . . .
C505 C 0.3206(3) 1.1861(3) 1.4551(3) 0.0302(12) Uani 1 1 d . . . . .
C600 C 0.3068(3) 1.3836(2) 1.4641(3) 0.0300(12) Uani 1 1 d . . . . .
C601 C 0.2608(4) 1.4438(3) 1.4129(3) 0.0408(14) Uani 1 1 d . . . . .
C602 C 0.2989(5) 1.4927(3) 1.3776(4) 0.0571(17) Uani 1 1 d . . . . .
C603 C 0.3851(5) 1.4829(3) 1.3910(4) 0.0586(18) Uani 1 1 d . . . . .
C604 C 0.4343(4) 1.4238(3) 1.4407(4) 0.0466(15) Uani 1 1 d . . . . .
C605 C 0.3945(4) 1.3771(3) 1.4756(3) 0.0353(13) Uani 1 1 d . . . . .
F301 F 0.24077(17) 1.18342(13) 1.57986(17) 0.0362(7) Uani 1 1 d . . . . .
F302 F 0.3210(2) 1.14712(16) 1.74668(18) 0.0495(8) Uani 1 1 d . . . . .
F303 F 0.4474(2) 1.23950(16) 1.86508(18) 0.0506(8) Uani 1 1 d . . . . .
F304 F 0.49159(19) 1.36976(15) 1.81216(17) 0.0453(8) Uani 1 1 d . . . . .
F305 F 0.41393(18) 1.40665(13) 1.64583(17) 0.0366(7) Uani 1 1 d . . . . .
F401 F 0.22635(18) 1.44868(14) 1.57020(17) 0.0382(7) Uani 1 1 d . . . . .
F402 F 0.07954(19) 1.48001(15) 1.58827(19) 0.0454(8) Uani 1 1 d . . . . .
F403 F -0.0623(2) 1.38270(16) 1.5292(2) 0.0502(8) Uani 1 1 d . . . . .
F404 F -0.05511(18) 1.25478(15) 1.44863(19) 0.0472(8) Uani 1 1 d . . . . .
F405 F 0.08612(17) 1.22425(14) 1.42272(17) 0.0377(7) Uani 1 1 d . . . . .
F501 F 0.14364(18) 1.30876(15) 1.31559(17) 0.0421(8) Uani 1 1 d . . . . .
F502 F 0.1414(2) 1.20929(17) 1.20035(18) 0.0517(8) Uani 1 1 d . . . . .
F503 F 0.2580(2) 1.09088(16) 1.25216(19) 0.0521(8) Uani 1 1 d . . . . .
F504 F 0.38004(19) 1.07713(15) 1.42288(19) 0.0470(8) Uani 1 1 d . . . . .
F505 F 0.38393(18) 1.17436(14) 1.53804(17) 0.0380(7) Uani 1 1 d . . . . .
F601 F 0.1731(2) 1.45743(16) 1.39265(19) 0.0527(9) Uani 1 1 d . . . . .
F602 F 0.2495(3) 1.55128(19) 1.3289(3) 0.0889(13) Uani 1 1 d . . . . .
F603 F 0.4215(3) 1.5305(2) 1.3552(3) 0.0896(13) Uani 1 1 d . . . . .
F604 F 0.5200(2) 1.41259(19) 1.4545(2) 0.0666(10) Uani 1 1 d . . . . .
F605 F 0.44688(18) 1.32008(15) 1.52468(18) 0.0414(7) Uani 1 1 d . . . . .
Cl8 Cl 0.0914(2) 1.09647(19) 1.5798(3) 0.0602(10) Uani 0.5 1 d . U P A -1
Cl13 Cl 0.0898(2) 0.9242(2) 1.6135(2) 0.0565(10) Uani 0.5 1 d . U P A -1
C8 C 0.0104(4) 1.0400(6) 1.5040(5) 0.041(2) Uani 0.5 1 d G U P A -1
C9 C -0.0548(5) 1.0710(4) 1.4272(6) 0.043(2) Uani 0.5 1 d G U P A -1
H9 H -0.054472 1.123240 1.417036 0.051 Uiso 0.5 1 calc R U P A -1
C10 C -0.1206(4) 1.0254(4) 1.3654(4) 0.045(2) Uani 0.5 1 d G U P A -1
H10 H -0.165143 1.046557 1.312978 0.054 Uiso 0.5 1 calc R U P A -1
C11 C -0.1211(4) 0.9489(4) 1.3803(4) 0.045(2) Uani 0.5 1 d G U P A -1
H11 H -0.165991 0.917811 1.338100 0.054 Uiso 0.5 1 calc R U P A -1
C12 C -0.0558(6) 0.9180(4) 1.4571(6) 0.043(2) Uani 0.5 1 d G U P A -1
H12 H -0.056165 0.865747 1.467278 0.052 Uiso 0.5 1 calc R U P A -1
C13 C 0.0099(5) 0.9636(7) 1.5189(4) 0.040(2) Uani 0.5 1 d G U P A -1
Cl0A Cl -0.1672(4) 1.3867(2) 1.2984(4) 0.0440(14) Uani 0.499(9) 1 d D U P B 1
Cl5A Cl -0.1781(4) 1.2156(2) 1.2535(3) 0.0519(14) Uani 0.499(9) 1 d D U P B 1
C90A C -0.2527(4) 1.3448(3) 1.1959(4) 0.0356(12) Uani 0.499(9) 1 d DG U P B 1
C91A C -0.3183(5) 1.3900(4) 1.1335(5) 0.0402(14) Uani 0.499(9) 1 d DG U P B 1
H91A H -0.318925 1.442340 1.143316 0.048 Uiso 0.499(9) 1 calc R U P B 1
C92A C -0.3829(5) 1.3587(5) 1.0567(5) 0.043(2) Uani 0.499(9) 1 d G U P B 1
H92A H -0.427726 1.389673 1.014001 0.052 Uiso 0.499(9) 1 calc R U P B 1
C93A C -0.3820(5) 1.2822(5) 1.0423(4) 0.0438(16) Uani 0.499(9) 1 d G U P B 1
H93A H -0.426178 1.260822 0.989780 0.053 Uiso 0.499(9) 1 calc R U P B 1
C94A C -0.3165(6) 1.2369(4) 1.1047(4) 0.0437(13) Uani 0.499(9) 1 d DG U P B 1
H94A H -0.315831 1.184636 1.094874 0.052 Uiso 0.499(9) 1 calc R U P B 1
C95A C -0.2518(5) 1.2682(3) 1.1815(4) 0.0437(13) Uani 0.499(9) 1 d DG U P B 1
Cl0B Cl -0.1773(8) 1.3900(5) 1.2858(7) 0.141(4) Uani 0.501(9) 1 d D U P B 2
Cl5B Cl -0.1804(9) 1.2206(6) 1.2488(8) 0.187(5) Uani 0.501(9) 1 d D U P B 2
C90B C -0.2529(5) 1.3634(4) 1.2010(4) 0.0356(12) Uani 0.501(9) 1 d DG U P B 2
C91B C -0.3148(6) 1.4154(4) 1.1459(5) 0.0402(14) Uani 0.501(9) 1 d DG U P B 2
H91B H -0.308803 1.466826 1.161567 0.048 Uiso 0.501(9) 1 calc R U P B 2
C92B C -0.3854(5) 1.3920(5) 1.0678(5) 0.040(2) Uani 0.501(9) 1 d G U P B 2
H92B H -0.427680 1.427519 1.030079 0.048 Uiso 0.501(9) 1 calc R U P B 2
C93B C -0.3941(5) 1.3167(5) 1.0448(4) 0.0438(16) Uani 0.501(9) 1 d G U P B 2
H93B H -0.442346 1.300779 0.991454 0.053 Uiso 0.501(9) 1 calc R U P B 2
C94B C -0.3322(6) 1.2648(4) 1.1000(5) 0.0437(13) Uani 0.501(9) 1 d DG U P B 2
H94B H -0.338134 1.213346 1.084313 0.052 Uiso 0.501(9) 1 calc R U P B 2
C95B C -0.2616(5) 1.2881(4) 1.1781(5) 0.039(2) Uani 0.501(9) 1 d DG U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B01 C300 1.651(7) . ?
B01 C400 1.658(8) . ?
B01 C500 1.653(7) . ?
B01 C600 1.648(7) . ?
N01 C001 1.160(7) . ?
N01 C200 1.402(7) . ?
C001 C100 1.407(8) . ?
C01 H01A 0.9800 . ?
C01 H01B 0.9800 . ?
C01 H01C 0.9800 . ?
C01 C101 1.499(8) . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
C02 C103 1.507(8) . ?
C03 H03A 0.9800 . ?
C03 H03B 0.9800 . ?
C03 H03C 0.9800 . ?
C03 C105 1.507(8) . ?
C04 H04A 0.9800 . ?
C04 H04B 0.9800 . ?
C04 H04C 0.9800 . ?
C04 C203 1.503(7) . ?
C100 C101 1.401(7) . ?
C100 C105 1.415(7) . ?
C101 C102 1.374(7) . ?
C102 H102 0.9500 . ?
C102 C103 1.393(8) . ?
C103 C104 1.406(8) . ?
C104 H104 0.9500 . ?
C104 C105 1.380(7) . ?
C200 C201 1.380(7) . ?
C200 C205 1.380(8) . ?
C201 H201 0.9500 . ?
C201 C202 1.381(7) . ?
C202 H202 0.9500 . ?
C202 C203 1.391(7) . ?
C203 C204 1.395(8) . ?
C204 H204 0.9500 . ?
C204 C205 1.380(8) . ?
C205 H205 0.9500 . ?
C300 C301 1.380(6) . ?
C300 C305 1.390(6) . ?
C301 C302 1.376(6) . ?
C301 F301 1.357(5) . ?
C302 C303 1.367(7) . ?
C302 F302 1.352(5) . ?
C303 C304 1.368(7) . ?
C303 F303 1.344(5) . ?
C304 C305 1.385(7) . ?
C304 F304 1.359(5) . ?
C305 F305 1.352(5) . ?
C400 C401 1.389(6) . ?
C400 C405 1.387(6) . ?
C401 C402 1.382(7) . ?
C401 F401 1.365(5) . ?
C402 C403 1.358(7) . ?
C402 F402 1.352(5) . ?
C403 C404 1.365(7) . ?
C403 F403 1.350(6) . ?
C404 C405 1.387(7) . ?
C404 F404 1.352(5) . ?
C405 F405 1.355(5) . ?
C500 C501 1.398(6) . ?
C500 C505 1.399(6) . ?
C501 C502 1.369(7) . ?
C501 F501 1.354(5) . ?
C502 C503 1.364(7) . ?
C502 F502 1.359(5) . ?
C503 C504 1.377(7) . ?
C503 F503 1.348(5) . ?
C504 C505 1.377(7) . ?
C504 F504 1.347(5) . ?
C505 F505 1.356(5) . ?
C600 C601 1.380(7) . ?
C600 C605 1.387(7) . ?
C601 C602 1.381(8) . ?
C601 F601 1.358(6) . ?
C602 C603 1.356(9) . ?
C602 F602 1.358(7) . ?
C603 C604 1.370(8) . ?
C603 F603 1.352(6) . ?
C604 C605 1.370(7) . ?
C604 F604 1.348(6) . ?
C605 F605 1.356(6) . ?
Cl8 C8 1.714(7) . ?
Cl13 C13 1.719(7) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
Cl0A C90A 1.852(9) . ?
Cl5A C95A 1.594(8) . ?
C90A C91A 1.3900 . ?
C90A C95A 1.3900 . ?
C91A H91A 0.9500 . ?
C91A C92A 1.3900 . ?
C92A H92A 0.9500 . ?
C92A C93A 1.3900 . ?
C93A H93A 0.9500 . ?
C93A C94A 1.3900 . ?
C94A H94A 0.9500 . ?
C94A C95A 1.3900 . ?
Cl0B C90B 1.508(13) . ?
Cl5B C95B 1.806(13) . ?
C90B C91B 1.3900 . ?
C90B C95B 1.3900 . ?
C91B H91B 0.9500 . ?
C91B C92B 1.3900 . ?
C92B H92B 0.9500 . ?
C92B C93B 1.3900 . ?
C93B H93B 0.9500 . ?
C93B C94B 1.3900 . ?
C94B H94B 0.9500 . ?
C94B C95B 1.3900 . ?

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
C300 B01 C400 100.8(4) . . ?
C300 B01 C500 113.0(4) . . ?
C500 B01 C400 113.9(4) . . ?
C600 B01 C300 114.5(4) . . ?
C600 B01 C400 114.8(4) . . ?
C600 B01 C500 100.5(4) . . ?
C001 N01 C200 173.2(6) . . ?
N01 C001 C100 179.1(6) . . ?
H01A C01 H01B 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
C101 C01 H01A 109.5 . . ?
C101 C01 H01B 109.5 . . ?
C101 C01 H01C 109.5 . . ?
H02A C02 H02B 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
C103 C02 H02A 109.5 . . ?
C103 C02 H02B 109.5 . . ?
C103 C02 H02C 109.5 . . ?
H03A C03 H03B 109.5 . . ?
H03A C03 H03C 109.5 . . ?
H03B C03 H03C 109.5 . . ?
C105 C03 H03A 109.5 . . ?
C105 C03 H03B 109.5 . . ?
C105 C03 H03C 109.5 . . ?
H04A C04 H04B 109.5 . . ?
H04A C04 H04C 109.5 . . ?
H04B C04 H04C 109.5 . . ?
C203 C04 H04A 109.5 . . ?
C203 C04 H04B 109.5 . . ?
C203 C04 H04C 109.5 . . ?
C001 C100 C105 118.4(5) . . ?
C101 C100 C001 118.2(5) . . ?
C101 C100 C105 123.4(5) . . ?
C100 C101 C01 121.6(5) . . ?
C102 C101 C01 121.3(5) . . ?
C102 C101 C100 117.1(5) . . ?
C101 C102 H102 118.8 . . ?
C101 C102 C103 122.4(5) . . ?
C103 C102 H102 118.8 . . ?
C102 C103 C02 121.1(5) . . ?
C102 C103 C104 118.4(5) . . ?
C104 C103 C02 120.6(5) . . ?
C103 C104 H104 118.8 . . ?
C105 C104 C103 122.3(5) . . ?
C105 C104 H104 118.8 . . ?
C100 C105 C03 121.8(5) . . ?
C104 C105 C03 121.8(5) . . ?
C104 C105 C100 116.3(5) . . ?
C201 C200 N01 118.7(5) . . ?
C201 C200 C205 122.4(5) . . ?
C205 C200 N01 118.9(5) . . ?
C200 C201 H201 120.9 . . ?
C200 C201 C202 118.3(5) . . ?
C202 C201 H201 120.9 . . ?
C201 C202 H202 119.3 . . ?
C201 C202 C203 121.3(5) . . ?
C203 C202 H202 119.3 . . ?
C202 C203 C04 121.0(5) . . ?
C202 C203 C204 118.5(5) . . ?
C204 C203 C04 120.5(5) . . ?
C203 C204 H204 119.4 . . ?
C205 C204 C203 121.2(5) . . ?
C205 C204 H204 119.4 . . ?
C200 C205 C204 118.2(5) . . ?
C200 C205 H205 120.9 . . ?
C204 C205 H205 120.9 . . ?
C301 C300 B01 119.6(4) . . ?
C301 C300 C305 113.2(4) . . ?
C305 C300 B01 126.7(4) . . ?
C302 C301 C300 125.2(4) . . ?
F301 C301 C300 119.3(4) . . ?
F301 C301 C302 115.5(4) . . ?
C303 C302 C301 119.1(4) . . ?
F302 C302 C301 121.0(4) . . ?
F302 C302 C303 119.9(4) . . ?
C302 C303 C304 119.0(5) . . ?
F303 C303 C302 120.4(4) . . ?
F303 C303 C304 120.7(4) . . ?
C303 C304 C305 120.1(4) . . ?
F304 C304 C303 119.5(4) . . ?
F304 C304 C305 120.4(4) . . ?
C304 C305 C300 123.4(4) . . ?
F305 C305 C300 121.2(4) . . ?
F305 C305 C304 115.4(4) . . ?
C401 C400 B01 118.9(4) . . ?
C405 C400 B01 127.4(4) . . ?
C405 C400 C401 112.8(4) . . ?
C402 C401 C400 125.0(4) . . ?
F401 C401 C400 119.3(5) . . ?
F401 C401 C402 115.8(4) . . ?
C403 C402 C401 119.1(4) . . ?
F402 C402 C401 120.7(4) . . ?
F402 C402 C403 120.1(5) . . ?
C402 C403 C404 119.4(5) . . ?
F403 C403 C402 120.6(5) . . ?
F403 C403 C404 120.0(4) . . ?
C403 C404 C405 119.9(4) . . ?
F404 C404 C403 119.8(5) . . ?
F404 C404 C405 120.3(4) . . ?
C404 C405 C400 123.8(4) . . ?
F405 C405 C400 120.8(4) . . ?
F405 C405 C404 115.4(4) . . ?
C501 C500 B01 119.9(4) . . ?
C501 C500 C505 112.1(4) . . ?
C505 C500 B01 127.4(4) . . ?
C502 C501 C500 124.7(5) . . ?
F501 C501 C500 118.5(4) . . ?
F501 C501 C502 116.8(4) . . ?
C503 C502 C501 120.3(5) . . ?
F502 C502 C501 120.3(5) . . ?
F502 C502 C503 119.4(4) . . ?
C502 C503 C504 118.7(5) . . ?
F503 C503 C502 121.1(5) . . ?
F503 C503 C504 120.2(5) . . ?
C503 C504 C505 119.5(5) . . ?
F504 C504 C503 120.1(4) . . ?
F504 C504 C505 120.4(4) . . ?
C504 C505 C500 124.8(4) . . ?
F505 C505 C500 120.4(4) . . ?
F505 C505 C504 114.8(4) . . ?
C601 C600 B01 126.8(5) . . ?
C601 C600 C605 113.1(5) . . ?
C605 C600 B01 119.4(4) . . ?
C600 C601 C602 123.1(6) . . ?
F601 C601 C600 121.2(5) . . ?
F601 C601 C602 115.6(5) . . ?
C603 C602 C601 120.7(6) . . ?
C603 C602 F602 119.8(6) . . ?
F602 C602 C601 119.6(6) . . ?
C602 C603 C604 119.2(5) . . ?
F603 C603 C602 120.3(6) . . ?
F603 C603 C604 120.6(7) . . ?
C605 C604 C603 118.4(6) . . ?
F604 C604 C603 120.3(5) . . ?
F604 C604 C605 121.3(6) . . ?
C604 C605 C600 125.4(5) . . ?
F605 C605 C600 118.8(4) . . ?
F605 C605 C604 115.7(5) . . ?
C9 C8 Cl8 119.8(6) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 Cl8 120.2(6) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 Cl13 120.7(6) . . ?
C12 C13 Cl13 119.3(6) . . ?
C12 C13 C8 120.0 . . ?
C91A C90A Cl0A 119.81(16) . . ?
C91A C90A C95A 120.0 . . ?
C95A C90A Cl0A 120.19(16) . . ?
C90A C91A H91A 120.0 . . ?
C90A C91A C92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C91A C92A C93A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C94A C93A C92A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C93A C94A C95A 120.0 . . ?
C95A C94A H94A 120.0 . . ?
C90A C95A Cl5A 120.39(17) . . ?
C94A C95A Cl5A 119.59(17) . . ?
C94A C95A C90A 120.0 . . ?
C91B C90B Cl0B 119.0(2) . . ?
C91B C90B C95B 120.0 . . ?
C95B C90B Cl0B 120.99(19) . . ?
C90B C91B H91B 120.0 . . ?
C90B C91B C92B 120.0 . . ?
C92B C91B H91B 120.0 . . ?
C91B C92B H92B 120.0 . . ?
C91B C92B C93B 120.0 . . ?
C93B C92B H92B 120.0 . . ?
C92B C93B H93B 120.0 . . ?
C94B C93B C92B 120.0 . . ?
C94B C93B H93B 120.0 . . ?
C93B C94B H94B 120.0 . . ?
C95B C94B C93B 120.0 . . ?
C95B C94B H94B 120.0 . . ?
C90B C95B Cl5B 120.19(18) . . ?
C94B C95B Cl5B 119.81(18) . . ?
C94B C95B C90B 120.0 . . ?

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
B01 C300 C301 C302 -174.5(5) . . . . ?
B01 C300 C301 F301 5.1(7) . . . . ?
B01 C300 C305 C304 173.4(5) . . . . ?
B01 C300 C305 F305 -6.8(7) . . . . ?
B01 C400 C401 C402 -171.0(4) . . . . ?
B01 C400 C401 F401 7.8(6) . . . . ?
B01 C400 C405 C404 168.3(5) . . . . ?
B01 C400 C405 F405 -9.6(7) . . . . ?
B01 C500 C501 C502 173.2(5) . . . . ?
B01 C500 C501 F501 -5.9(6) . . . . ?
B01 C500 C505 C504 -172.6(5) . . . . ?
B01 C500 C505 F505 7.6(7) . . . . ?
B01 C600 C601 C602 -171.4(5) . . . . ?
B01 C600 C601 F601 7.2(8) . . . . ?
B01 C600 C605 C604 171.2(5) . . . . ?
B01 C600 C605 F605 -8.4(6) . . . . ?
N01 C200 C201 C202 176.7(5) . . . . ?
N01 C200 C205 C204 -177.8(5) . . . . ?
C001 C100 C101 C01 -3.0(8) . . . . ?
C001 C100 C101 C102 178.2(5) . . . . ?
C001 C100 C105 C03 1.4(8) . . . . ?
C001 C100 C105 C104 -179.0(5) . . . . ?
C01 C101 C102 C103 -179.1(5) . . . . ?
C02 C103 C104 C105 177.6(5) . . . . ?
C04 C203 C204 C205 178.0(5) . . . . ?
C100 C101 C102 C103 -0.3(8) . . . . ?
C101 C100 C105 C03 179.1(5) . . . . ?
C101 C100 C105 C104 -1.2(8) . . . . ?
C101 C102 C103 C02 -178.4(5) . . . . ?
C101 C102 C103 C104 0.9(8) . . . . ?
C102 C103 C104 C105 -1.7(8) . . . . ?
C103 C104 C105 C03 -178.5(5) . . . . ?
C103 C104 C105 C100 1.8(8) . . . . ?
C105 C100 C101 C01 179.2(5) . . . . ?
C105 C100 C101 C102 0.5(8) . . . . ?
C200 C201 C202 C203 1.3(8) . . . . ?
C201 C200 C205 C204 1.2(9) . . . . ?
C201 C202 C203 C04 -179.1(5) . . . . ?
C201 C202 C203 C204 0.7(8) . . . . ?
C202 C203 C204 C205 -1.8(9) . . . . ?
C203 C204 C205 C200 0.9(9) . . . . ?
C205 C200 C201 C202 -2.2(9) . . . . ?
C300 B01 C400 C401 67.8(5) . . . . ?
C300 B01 C400 C405 -101.2(5) . . . . ?
C300 B01 C500 C501 170.5(4) . . . . ?
C300 B01 C500 C505 -19.4(7) . . . . ?
C300 B01 C600 C601 -133.9(5) . . . . ?
C300 B01 C600 C605 55.8(6) . . . . ?
C300 C301 C302 C303 1.4(8) . . . . ?
C300 C301 C302 F302 -179.4(4) . . . . ?
C301 C300 C305 C304 1.3(7) . . . . ?
C301 C300 C305 F305 -178.9(4) . . . . ?
C301 C302 C303 C304 -0.3(7) . . . . ?
C301 C302 C303 F303 -179.6(4) . . . . ?
C302 C303 C304 C305 -0.2(7) . . . . ?
C302 C303 C304 F304 -179.8(4) . . . . ?
C303 C304 C305 C300 -0.4(8) . . . . ?
C303 C304 C305 F305 179.8(4) . . . . ?
C305 C300 C301 C302 -1.8(7) . . . . ?
C305 C300 C301 F301 177.8(4) . . . . ?
C400 B01 C300 C301 68.0(5) . . . . ?
C400 B01 C300 C305 -103.7(5) . . . . ?
C400 B01 C500 C501 56.3(6) . . . . ?
C400 B01 C500 C505 -133.6(5) . . . . ?
C400 B01 C600 C601 -17.9(7) . . . . ?
C400 B01 C600 C605 171.7(4) . . . . ?
C400 C401 C402 C403 1.8(7) . . . . ?
C400 C401 C402 F402 179.7(4) . . . . ?
C401 C400 C405 C404 -1.3(7) . . . . ?
C401 C400 C405 F405 -179.2(4) . . . . ?
C401 C402 C403 C404 -1.3(7) . . . . ?
C401 C402 C403 F403 177.9(4) . . . . ?
C402 C403 C404 C405 -0.4(7) . . . . ?
C402 C403 C404 F404 178.1(4) . . . . ?
C403 C404 C405 C400 1.8(7) . . . . ?
C403 C404 C405 F405 179.8(4) . . . . ?
C405 C400 C401 C402 -0.5(7) . . . . ?
C405 C400 C401 F401 178.3(4) . . . . ?
C500 B01 C300 C301 -54.0(6) . . . . ?
C500 B01 C300 C305 134.4(5) . . . . ?
C500 B01 C400 C401 -170.9(4) . . . . ?
C500 B01 C400 C405 20.1(7) . . . . ?
C500 B01 C600 C601 104.7(5) . . . . ?
C500 B01 C600 C605 -65.6(5) . . . . ?
C500 C501 C502 C503 0.2(8) . . . . ?
C500 C501 C502 F502 179.8(4) . . . . ?
C501 C500 C505 C504 -1.8(7) . . . . ?
C501 C500 C505 F505 178.3(4) . . . . ?
C501 C502 C503 C504 -2.1(8) . . . . ?
C501 C502 C503 F503 179.4(4) . . . . ?
C502 C503 C504 C505 2.0(7) . . . . ?
C502 C503 C504 F504 -178.9(4) . . . . ?
C503 C504 C505 C500 0.1(7) . . . . ?
C503 C504 C505 F505 180.0(4) . . . . ?
C505 C500 C501 C502 1.7(7) . . . . ?
C505 C500 C501 F501 -177.5(4) . . . . ?
C600 B01 C300 C301 -168.2(4) . . . . ?
C600 B01 C300 C305 20.1(7) . . . . ?
C600 B01 C400 C401 -55.8(6) . . . . ?
C600 B01 C400 C405 135.2(5) . . . . ?
C600 B01 C500 C501 -67.0(5) . . . . ?
C600 B01 C500 C505 103.1(5) . . . . ?
C600 C601 C602 C603 1.0(9) . . . . ?
C600 C601 C602 F602 -179.1(5) . . . . ?
C601 C600 C605 C604 -0.4(7) . . . . ?
C601 C600 C605 F605 -180.0(4) . . . . ?
C601 C602 C603 C604 -0.4(9) . . . . ?
C601 C602 C603 F603 179.1(5) . . . . ?
C602 C603 C604 C605 -0.5(8) . . . . ?
C602 C603 C604 F604 179.6(5) . . . . ?
C603 C604 C605 C600 0.9(8) . . . . ?
C603 C604 C605 F605 -179.5(4) . . . . ?
C605 C600 C601 C602 -0.6(7) . . . . ?
C605 C600 C601 F601 178.1(4) . . . . ?
F301 C301 C302 C303 -178.3(4) . . . . ?
F301 C301 C302 F302 0.9(7) . . . . ?
F302 C302 C303 C304 -179.5(4) . . . . ?
F302 C302 C303 F303 1.2(7) . . . . ?
F303 C303 C304 C305 179.1(4) . . . . ?
F303 C303 C304 F304 -0.6(7) . . . . ?
F304 C304 C305 C300 179.3(4) . . . . ?
F304 C304 C305 F305 -0.5(7) . . . . ?
F401 C401 C402 C403 -177.1(4) . . . . ?
F401 C401 C402 F402 0.9(6) . . . . ?
F402 C402 C403 C404 -179.2(4) . . . . ?
F402 C402 C403 F403 0.0(7) . . . . ?
F403 C403 C404 C405 -179.6(4) . . . . ?
F403 C403 C404 F404 -1.1(7) . . . . ?
F404 C404 C405 C400 -176.7(4) . . . . ?
F404 C404 C405 F405 1.3(6) . . . . ?
F501 C501 C502 C503 179.4(4) . . . . ?
F501 C501 C502 F502 -1.0(7) . . . . ?
F502 C502 C503 C504 178.3(4) . . . . ?
F502 C502 C503 F503 -0.2(7) . . . . ?
F503 C503 C504 C505 -179.5(4) . . . . ?
F503 C503 C504 F504 -0.4(7) . . . . ?
F504 C504 C505 C500 -179.0(4) . . . . ?
F504 C504 C505 F505 0.8(6) . . . . ?
F601 C601 C602 C603 -177.7(5) . . . . ?
F601 C601 C602 F602 2.2(8) . . . . ?
F602 C602 C603 C604 179.6(5) . . . . ?
F602 C602 C603 F603 -0.8(9) . . . . ?
F603 C603 C604 C605 180.0(5) . . . . ?
F603 C603 C604 F604 0.0(8) . . . . ?
F604 C604 C605 C600 -179.1(4) . . . . ?
F604 C604 C605 F605 0.5(7) . . . . ?
Cl8 C8 C9 C10 179.9(3) . . . . ?
Cl8 C8 C13 Cl13 0.3(6) . . . . ?
Cl8 C8 C13 C12 -179.9(3) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 Cl13 -179.8(6) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 Cl13 179.8(6) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
Cl0A C90A C91A C92A -179.7(3) . . . . ?
Cl0A C90A C95A Cl5A 0.9(6) . . . . ?
Cl0A C90A C95A C94A 179.7(3) . . . . ?
C90A C91A C92A C93A 0.0 . . . . ?
C91A C90A C95A Cl5A -178.8(6) . . . . ?
C91A C90A C95A C94A 0.0 . . . . ?
C91A C92A C93A C94A 0.0 . . . . ?
C92A C93A C94A C95A 0.0 . . . . ?
C93A C94A C95A Cl5A 178.8(6) . . . . ?
C93A C94A C95A C90A 0.0 . . . . ?
C95A C90A C91A C92A 0.0 . . . . ?
Cl0B C90B C91B C92B -179.5(4) . . . . ?
Cl0B C90B C95B Cl5B -1.4(7) . . . . ?
Cl0B C90B C95B C94B 179.5(4) . . . . ?
C90B C91B C92B C93B 0.0 . . . . ?
C91B C90B C95B Cl5B 179.1(7) . . . . ?
C91B C90B C95B C94B 0.0 . . . . ?
C91B C92B C93B C94B 0.0 . . . . ?
C92B C93B C94B C95B 0.0 . . . . ?
C93B C94B C95B Cl5B -179.1(7) . . . . ?
C93B C94B C95B C90B 0.0 . . . . ?
C95B C90B C91B C92B 0.0 . . . . ?

_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_KB099_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2039896'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_formula_moiety         'C15 H25 B Cl N'
_chemical_formula_sum            'C15 H25 B Cl N'
_chemical_formula_weight         265.649
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
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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   7.8721(6)
_cell_length_b                   13.7189(8)
_cell_length_c                   15.4418(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.396(3)
_cell_angle_gamma                90
_cell_volume                     1622.29(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.432
_cell_measurement_theta_min      2.691
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1235 before and 0.0738 after correction.
The Ratio of minimum to maximum transmission is 0.8877.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       block
_exptl_crystal_F_000             576.757
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30259
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9967
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.71
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9967
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -9
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -7
_reflns_number_gt                2843
_reflns_number_total             3347
_reflns_threshold_expression     I>=2u(I)
_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)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.3155
_refine_diff_density_min         -0.2628
_refine_diff_density_rms         0.0498
_refine_ls_d_res_high            0.7966
_refine_ls_d_res_low             7.5108
_refine_ls_goodness_of_fit_ref   1.0558
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.0558
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+0.7593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1029
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C200(H200), C203(H203)
2.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C104(H104)
2.c Idealised Me refined as rotating group:
 C01(H01a,H01b,H01c), C02(H02a,H02b,H02c), C03(H03a,H03b,H03c), C201(H20a,H20b,
 H20c), C202(H20d,H20e,H20f), C204(H20g,H20h,H20i), C205(H20j,H20k,H20l)
;
_atom_sites_solution_primary     iterative
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
Cl01 Cl 0.23048(6) 0.31897(3) 0.76823(3) 0.03708(14) Uani 1.000000 .
B01 B 0.3287(2) 0.37698(11) 0.68604(10) 0.0214(3) Uani 1.000000 .
N01 N 0.31948(14) 0.47712(8) 0.67426(8) 0.0201(2) Uani 1.000000 .
C01 C 0.1447(2) 0.28192(12) 0.51553(11) 0.0337(4) Uani 1.000000 .
H01a H 0.0787(3) 0.2784(8) 0.5620(2) 0.0505(5) Uiso 1.000000 GR
H01b H 0.1355(2) 0.3478(3) 0.4904(7) 0.0505(5) Uiso 1.000000 GR
H01c H 0.0970(5) 0.2348(5) 0.4684(5) 0.0505(5) Uiso 1.000000 GR
C02 C 0.6882(3) 0.09648(13) 0.49942(12) 0.0432(4) Uani 1.000000 .
H02a H 0.7880(11) 0.1285(3) 0.4835(8) 0.0648(7) Uiso 1.000000 GR
H02b H 0.7295(16) 0.0410(5) 0.5387(4) 0.0648(7) Uiso 1.000000 GR
H02c H 0.6071(6) 0.0733(8) 0.4453(5) 0.0648(7) Uiso 1.000000 GR
C03 C 0.6988(2) 0.32340(12) 0.75638(11) 0.0347(4) Uani 1.000000 .
H03a H 0.6693(12) 0.3926(2) 0.7584(3) 0.0520(6) Uiso 1.000000 GR
H03b H 0.6670(12) 0.2892(6) 0.80608(11) 0.0520(6) Uiso 1.000000 GR
H03c H 0.8246(2) 0.3166(8) 0.7611(4) 0.0520(6) Uiso 1.000000 GR
C100 C 0.42329(18) 0.30398(9) 0.63423(9) 0.0198(3) Uani 1.000000 .
C101 C 0.33417(19) 0.25841(10) 0.55528(9) 0.0228(3) Uani 1.000000 .
C102 C 0.4210(2) 0.19144(10) 0.51313(9) 0.0267(3) Uani 1.000000 .
H102 H 0.3592(2) 0.16077(10) 0.45996(9) 0.0320(4) Uiso 1.000000 R
C103 C 0.5957(2) 0.16837(10) 0.54696(10) 0.0274(3) Uani 1.000000 .
C104 C 0.68276(19) 0.21349(10) 0.62520(10) 0.0261(3) Uani 1.000000 .
H104 H 0.80229(19) 0.19858(10) 0.64909(10) 0.0313(4) Uiso 1.000000 R
C105 C 0.59972(19) 0.27989(10) 0.66953(9) 0.0230(3) Uani 1.000000 .
C200 C 0.2461(2) 0.54931(10) 0.72801(10) 0.0275(3) Uani 1.000000 .
H200 H 0.2632(2) 0.61484(10) 0.70297(10) 0.0330(4) Uiso 1.000000 R
C201 C 0.3484(2) 0.55095(12) 0.82473(11) 0.0380(4) Uani 1.000000 .
H20a H 0.3339(13) 0.4885(4) 0.8530(3) 0.0570(6) Uiso 1.000000 GR
H20b H 0.4725(3) 0.5617(9) 0.82699(11) 0.0570(6) Uiso 1.000000 GR
H20c H 0.3048(11) 0.6038(6) 0.8564(2) 0.0570(6) Uiso 1.000000 GR
C202 C 0.0502(2) 0.53814(13) 0.71859(14) 0.0416(4) Uani 1.000000 .
H20d H -0.0087(3) 0.5359(10) 0.65533(14) 0.0624(6) Uiso 1.000000 GR
H20e H 0.0270(3) 0.4777(5) 0.7476(8) 0.0624(6) Uiso 1.000000 GR
H20f H 0.0062(4) 0.5937(5) 0.7468(8) 0.0624(6) Uiso 1.000000 GR
C203 C 0.39669(18) 0.52178(10) 0.60417(9) 0.0233(3) Uani 1.000000 .
H203 H 0.44087(18) 0.46719(10) 0.57250(9) 0.0280(4) Uiso 1.000000 R
C204 C 0.5527(2) 0.58664(12) 0.64375(12) 0.0360(4) Uani 1.000000 .
H20g H 0.5134(3) 0.6428(5) 0.6731(7) 0.0541(6) Uiso 1.000000 GR
H20h H 0.6385(7) 0.5493(3) 0.6874(6) 0.0541(6) Uiso 1.000000 GR
H20i H 0.6064(10) 0.6094(7) 0.59618(16) 0.0541(6) Uiso 1.000000 GR
C205 C 0.2613(2) 0.57671(12) 0.53499(11) 0.0343(4) Uani 1.000000 .
H20j H 0.1627(7) 0.5335(3) 0.5106(6) 0.0515(5) Uiso 1.000000 GR
H20k H 0.2198(11) 0.6333(5) 0.5630(2) 0.0515(5) Uiso 1.000000 GR
H20l H 0.3142(5) 0.5987(7) 0.4869(4) 0.0515(5) Uiso 1.000000 GR


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
Cl01 B01 1.8156(16) . ?
B01 N01 1.3855(19) . ?
B01 C100 1.573(2) . ?
N01 C200 1.4919(17) . ?
N01 C203 1.4902(17) . ?
C01 H01a 0.9800 . ?
C01 H01b 0.9800 . ?
C01 H01c 0.9800 . ?
C01 C101 1.510(2) . ?
C02 H02a 0.9800 . ?
C02 H02b 0.9800 . ?
C02 H02c 0.9800 . ?
C02 C103 1.513(2) . ?
C03 H03a 0.9800 . ?
C03 H03b 0.9800 . ?
C03 H03c 0.9800 . ?
C03 C105 1.510(2) . ?
C100 C101 1.405(2) . ?
C100 C105 1.4087(19) . ?
C101 C102 1.393(2) . ?
C102 H102 0.9500 . ?
C102 C103 1.390(2) . ?
C103 C104 1.389(2) . ?
C104 H104 0.9500 . ?
C104 C105 1.390(2) . ?
C200 H200 1.0000 . ?
C200 C201 1.524(2) . ?
C200 C202 1.523(2) . ?
C201 H20a 0.9800 . ?
C201 H20b 0.9800 . ?
C201 H20c 0.9800 . ?
C202 H20d 0.9800 . ?
C202 H20e 0.9800 . ?
C202 H20f 0.9800 . ?
C203 H203 1.0000 . ?
C203 C204 1.525(2) . ?
C203 C205 1.522(2) . ?
C204 H20g 0.9800 . ?
C204 H20h 0.9800 . ?
C204 H20i 0.9800 . ?
C205 H20j 0.9800 . ?
C205 H20k 0.9800 . ?
C205 H20l 0.9800 . ?

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
N01 B01 Cl01 120.57(11) . . ?
C100 B01 Cl01 113.89(10) . . ?
C100 B01 N01 125.53(12) . . ?
C200 N01 B01 126.90(12) . . ?
C203 N01 B01 119.03(11) . . ?
C203 N01 C200 114.00(10) . . ?
H01b C01 H01a 109.5 . . ?
H01c C01 H01a 109.5 . . ?
H01c C01 H01b 109.5 . . ?
C101 C01 H01a 109.5 . . ?
C101 C01 H01b 109.5 . . ?
C101 C01 H01c 109.5 . . ?
H02b C02 H02a 109.5 . . ?
H02c C02 H02a 109.5 . . ?
H02c C02 H02b 109.5 . . ?
C103 C02 H02a 109.5 . . ?
C103 C02 H02b 109.5 . . ?
C103 C02 H02c 109.5 . . ?
H03b C03 H03a 109.5 . . ?
H03c C03 H03a 109.5 . . ?
H03c C03 H03b 109.5 . . ?
C105 C03 H03a 109.5 . . ?
C105 C03 H03b 109.5 . . ?
C105 C03 H03c 109.5 . . ?
C101 C100 B01 121.66(12) . . ?
C105 C100 B01 119.54(12) . . ?
C105 C100 C101 118.74(12) . . ?
C100 C101 C01 120.35(13) . . ?
C102 C101 C01 119.74(13) . . ?
C102 C101 C100 119.91(13) . . ?
H102 C102 C101 119.18(9) . . ?
C103 C102 C101 121.63(13) . . ?
C103 C102 H102 119.18(8) . . ?
C102 C103 C02 120.78(14) . . ?
C104 C103 C02 121.11(14) . . ?
C104 C103 C102 118.11(13) . . ?
H104 C104 C103 119.10(8) . . ?
C105 C104 C103 121.79(13) . . ?
C105 C104 H104 119.10(9) . . ?
C100 C105 C03 120.75(13) . . ?
C104 C105 C03 119.43(13) . . ?
C104 C105 C100 119.81(13) . . ?
H200 C200 N01 106.11(7) . . ?
C201 C200 N01 111.72(12) . . ?
C201 C200 H200 106.11(8) . . ?
C202 C200 N01 113.22(12) . . ?
C202 C200 H200 106.11(9) . . ?
C202 C200 C201 112.89(13) . . ?
H20a C201 C200 109.5 . . ?
H20b C201 C200 109.5 . . ?
H20b C201 H20a 109.5 . . ?
H20c C201 C200 109.5 . . ?
H20c C201 H20a 109.5 . . ?
H20c C201 H20b 109.5 . . ?
H20d C202 C200 109.5 . . ?
H20e C202 C200 109.5 . . ?
H20e C202 H20d 109.5 . . ?
H20f C202 C200 109.5 . . ?
H20f C202 H20d 109.5 . . ?
H20f C202 H20e 109.5 . . ?
H203 C203 N01 107.09(7) . . ?
C204 C203 N01 112.02(12) . . ?
C204 C203 H203 107.09(8) . . ?
C205 C203 N01 112.09(11) . . ?
C205 C203 H203 107.09(8) . . ?
C205 C203 C204 111.12(12) . . ?
H20g C204 C203 109.5 . . ?
H20h C204 C203 109.5 . . ?
H20h C204 H20g 109.5 . . ?
H20i C204 C203 109.5 . . ?
H20i C204 H20g 109.5 . . ?
H20i C204 H20h 109.5 . . ?
H20j C205 C203 109.5 . . ?
H20k C205 C203 109.5 . . ?
H20k C205 H20j 109.5 . . ?
H20l C205 C203 109.5 . . ?
H20l C205 H20j 109.5 . . ?
H20l C205 H20k 109.5 . . ?

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
Cl01 B01 N01 C200 5.11(16) . . . . ?
Cl01 B01 N01 C203 -178.07(10) . . . . ?
Cl01 B01 C100 C101 89.35(11) . . . . ?
Cl01 B01 C100 C105 -87.73(11) . . . . ?
B01 N01 C200 C201 63.12(15) . . . . ?
B01 N01 C200 C202 -65.67(16) . . . . ?
B01 N01 C203 C204 -114.11(14) . . . . ?
B01 N01 C203 C205 120.19(14) . . . . ?
B01 C100 C101 C01 2.63(15) . . . . ?
B01 C100 C101 C102 -177.62(13) . . . . ?
B01 C100 C105 C03 -0.05(15) . . . . ?
B01 C100 C105 C104 178.36(13) . . . . ?
C01 C101 C100 C105 179.73(13) . . . . ?
C01 C101 C102 C103 179.38(13) . . . . ?
C02 C103 C102 C101 -179.12(14) . . . . ?
C02 C103 C104 C105 179.82(14) . . . . ?
C03 C105 C100 C101 -177.20(13) . . . . ?
C03 C105 C104 C103 177.41(13) . . . . ?
C100 C101 C102 C103 -0.37(16) . . . . ?
C100 C105 C104 C103 -1.02(16) . . . . ?
C101 C102 C103 C104 0.57(16) . . . . ?
C102 C103 C104 C105 0.12(16) . . . . ?


_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_ortho_a
_database_code_depnum_ccdc_archive 'CCDC 2039897'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_formula_moiety         'Cl7 Ga2, C22 H39 B N3'
_chemical_formula_sum            'C22 H39 B Cl7 Ga2 N3'
_chemical_formula_weight         744.013
_chemical_absolute_configuration unk
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
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

_symmetry_Int_Tables_number      19
_cell_length_a                   10.5709(4)
_cell_length_b                   11.4698(5)
_cell_length_c                   28.3489(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3437.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5260
_cell_measurement_temperature    149.44
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.62
_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
_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_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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)
_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)'
_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_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.0099
_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
_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)
;
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_
_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_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_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) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.512(11)
2 0.488(11)

####################################################################### 
# 
# 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_KB077_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2039898'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_formula_moiety         'C28 H47 B N3, Cl7 Ga2'
_chemical_formula_sum            'C28 H47 B Cl7 Ga2 N3'
_chemical_formula_weight         824.144
_chemical_absolute_configuration unk
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
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

_symmetry_Int_Tables_number      19
_cell_length_a                   9.4798(10)
_cell_length_b                   17.8564(18)
_cell_length_c                   22.909(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3877.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.589
_cell_measurement_theta_min      2.325
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1115 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.8427.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             1694.684
_exptl_crystal_size_max          0.813
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.121
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9926
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            84304
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9915
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         31.59
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9926
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.990
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              26
_reflns_limit_k_min              -26
_reflns_limit_l_max              33
_reflns_limit_l_min              -33
_reflns_number_gt                9182
_reflns_number_total             12877
_reflns_threshold_expression     I>=2u(I)
_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)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.2897
_refine_diff_density_min         -1.1923
_refine_diff_density_rms         0.1614
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.001(9)
_refine_ls_d_res_high            0.6785
_refine_ls_d_res_low             9.6413
_refine_ls_goodness_of_fit_ref   1.0271
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     377
_refine_ls_number_reflns         12877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.0271
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+2.4637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0934
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C002(H002), C005(H005), C200(H200), C300(H300)
2.b Secondary CH2 refined with riding coordinates:
 C201(H20a,H20b), C202(H20c,H20d), C203(H20e,H20f), C204(H20g,H20h), C205(H20i,
 H20j), C301(H30a,H30b), C302(H30c,H30d), C303(H30e,H30f), C304(H30g,H30h),
 C305(H30i,H30j)
2.c Aromatic/amide H refined with riding coordinates:
 C103(H103), C105(H105)
2.d Idealised Me refined as rotating group:
 C01(H01a,H01b,H01c), C02(H02a,H02b,H02c), C003(H00a,H00b,H00c), C03(H03a,H03b,
 H03c), C004(H00d,H00e,H00f), C006(H00g,H00h,H00i), C007(H00j,H00k,H00l)
;
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
B01 B 0.6824(3) 0.42218(17) 0.17726(14) 0.0166(6) Uani 1.000000 .
N01 N 0.7567(2) 0.36103(12) 0.19489(9) 0.0145(5) Uani 1.000000 .
N02 N 0.5581(3) 0.43768(12) 0.13738(10) 0.0188(5) Uani 1.000000 .
N03 N 0.6807(3) 0.50588(12) 0.19045(10) 0.0186(5) Uani 1.000000 .
Ga01 Ga 0.53960(4) 0.532955(18) 0.465041(15) 0.02436(8) Uani 1.000000 .
Ga02 Ga 0.27265(4) 0.40677(2) 0.383944(18) 0.03682(10) Uani 1.000000 .
Cl03 Cl 0.56915(9) 0.55672(5) 0.55632(4) 0.0377(2) Uani 1.000000 .
Cl04 Cl 0.72673(10) 0.49949(6) 0.42038(4) 0.0427(2) Uani 1.000000 .
Cl05 Cl 0.42287(9) 0.61693(5) 0.41909(4) 0.0410(2) Uani 1.000000 .
Cl06 Cl 0.39215(13) 0.42961(6) 0.47046(4) 0.0551(3) Uani 1.000000 .
Cl07 Cl 0.42939(11) 0.39961(7) 0.31699(4) 0.0546(3) Uani 1.000000 .
Cl08 Cl 0.17588(14) 0.30070(7) 0.40247(5) 0.0665(4) Uani 1.000000 .
Cl09 Cl 0.12553(13) 0.49645(7) 0.37057(6) 0.0752(4) Uani 1.000000 .
C001 C 0.5704(3) 0.50982(15) 0.15271(11) 0.0163(5) Uani 1.000000 .
C01 C 0.6638(4) 0.59894(19) 0.05195(14) 0.0333(8) Uani 1.000000 .
H01a H 0.6428(5) 0.5896(13) 0.0107(3) 0.0500(12) Uiso 1.000000 GR
H01b H 0.7278(10) 0.6419(6) 0.0553(9) 0.0500(12) Uiso 1.000000 GR
H01c H 0.7087(13) 0.5545(8) 0.0689(7) 0.0500(12) Uiso 1.000000 GR
C002 C 0.7216(3) 0.28555(14) 0.17079(12) 0.0166(5) Uani 1.000000 .
H002 H 0.6451(3) 0.29304(14) 0.14129(12) 0.0200(6) Uiso 1.000000 R
C02 C 0.2215(5) 0.7522(2) 0.06737(17) 0.0570(13) Uani 1.000000 .
H02a H 0.2701(15) 0.8001(3) 0.0729(12) 0.0856(19) Uiso 1.000000 GR
H02b H 0.204(3) 0.7442(10) 0.0257(4) 0.0856(19) Uiso 1.000000 GR
H02c H 0.1314(14) 0.7530(11) 0.0884(9) 0.0856(19) Uiso 1.000000 GR
C003 C 0.8458(3) 0.25099(16) 0.13882(13) 0.0246(7) Uani 1.000000 .
H00a H 0.8792(14) 0.2857(5) 0.1087(6) 0.0370(10) Uiso 1.000000 GR
H00b H 0.9222(9) 0.2411(11) 0.1666(2) 0.0370(10) Uiso 1.000000 GR
H00c H 0.8163(6) 0.2039(6) 0.1205(8) 0.0370(10) Uiso 1.000000 GR
C03 C 0.3002(3) 0.54021(19) 0.20950(14) 0.0315(7) Uani 1.000000 .
H03a H 0.2148(15) 0.5630(8) 0.2258(7) 0.0473(11) Uiso 1.000000 GR
H03b H 0.279(2) 0.4895(4) 0.1958(3) 0.0473(11) Uiso 1.000000 GR
H03c H 0.3733(10) 0.5379(11) 0.2397(5) 0.0473(11) Uiso 1.000000 GR
C004 C 0.6620(4) 0.23443(17) 0.21792(14) 0.0281(7) Uani 1.000000 .
H00d H 0.7345(8) 0.2251(10) 0.2475(5) 0.0421(11) Uiso 1.000000 GR
H00e H 0.5803(14) 0.2585(6) 0.2362(7) 0.0421(11) Uiso 1.000000 GR
H00f H 0.633(2) 0.1868(5) 0.2004(2) 0.0421(11) Uiso 1.000000 GR
C005 C 0.8734(3) 0.36173(15) 0.23889(12) 0.0174(6) Uani 1.000000 .
H005 H 0.9071(3) 0.30888(15) 0.24269(12) 0.0209(7) Uiso 1.000000 R
C006 C 0.8202(3) 0.38522(17) 0.29896(13) 0.0256(7) Uani 1.000000 .
H00g H 0.784(2) 0.4366(5) 0.2971(2) 0.0384(10) Uiso 1.000000 GR
H00h H 0.7445(16) 0.3514(8) 0.3113(4) 0.0384(10) Uiso 1.000000 GR
H00i H 0.8979(6) 0.3828(11) 0.3271(2) 0.0384(10) Uiso 1.000000 GR
C007 C 0.9984(3) 0.40744(17) 0.21716(13) 0.0219(6) Uani 1.000000 .
H00j H 1.0333(13) 0.3860(7) 0.1805(5) 0.0329(9) Uiso 1.000000 GR
H00k H 0.9687(6) 0.4593(3) 0.2105(8) 0.0329(9) Uiso 1.000000 GR
H00l H 1.0738(9) 0.4064(9) 0.2464(4) 0.0329(9) Uiso 1.000000 GR
C100 C 0.4836(3) 0.57365(15) 0.13218(12) 0.0172(6) Uani 1.000000 .
C101 C 0.5287(3) 0.61555(15) 0.08424(12) 0.0224(6) Uani 1.000000 .
C103 C 0.4413(4) 0.67372(17) 0.06510(13) 0.0303(7) Uani 1.000000 .
H103 H 0.4714(4) 0.70375(17) 0.03321(13) 0.0364(9) Uiso 1.000000 R
C104 C 0.3129(4) 0.68904(18) 0.09091(14) 0.0324(8) Uani 1.000000 .
C105 C 0.2691(3) 0.64520(18) 0.13730(14) 0.0287(7) Uani 1.000000 .
H105 H 0.1802(3) 0.65502(18) 0.15485(14) 0.0345(8) Uiso 1.000000 R
C106 C 0.3522(3) 0.58685(16) 0.15902(12) 0.0206(6) Uani 1.000000 .
C200 C 0.4604(3) 0.40678(15) 0.09356(11) 0.0170(5) Uani 1.000000 .
H200 H 0.3990(3) 0.44881(15) 0.07994(11) 0.0204(6) Uiso 1.000000 R
C201 C 0.5389(3) 0.37680(17) 0.04033(12) 0.0244(6) Uani 1.000000 .
H20a H 0.5946(3) 0.41770(17) 0.02245(12) 0.0292(7) Uiso 1.000000 R
H20b H 0.6052(3) 0.33702(17) 0.05272(12) 0.0292(7) Uiso 1.000000 R
C202 C 0.4368(4) 0.3452(2) -0.00469(14) 0.0337(8) Uani 1.000000 .
H20c H 0.3787(4) 0.3864(2) -0.02079(14) 0.0405(9) Uiso 1.000000 R
H20d H 0.4910(4) 0.3228(2) -0.03725(14) 0.0405(9) Uiso 1.000000 R
C203 C 0.3401(4) 0.28579(18) 0.02202(14) 0.0330(8) Uani 1.000000 .
H20e H 0.2711(4) 0.26893(18) -0.00764(14) 0.0397(9) Uiso 1.000000 R
H20f H 0.3971(4) 0.24192(18) 0.03393(14) 0.0397(9) Uiso 1.000000 R
C204 C 0.2619(3) 0.31634(18) 0.07466(14) 0.0276(7) Uani 1.000000 .
H20g H 0.1971(3) 0.35664(18) 0.06192(14) 0.0331(8) Uiso 1.000000 R
H20h H 0.2044(3) 0.27593(18) 0.09223(14) 0.0331(8) Uiso 1.000000 R
C205 C 0.3639(3) 0.34749(16) 0.12088(13) 0.0220(6) Uani 1.000000 .
H20i H 0.4217(3) 0.30623(16) 0.13703(13) 0.0264(7) Uiso 1.000000 R
H20j H 0.3094(3) 0.37008(16) 0.15329(13) 0.0264(7) Uiso 1.000000 R
C300 C 0.7480(3) 0.56463(14) 0.22600(12) 0.0183(6) Uani 1.000000 .
H300 H 0.8218(3) 0.53935(14) 0.25018(12) 0.0220(7) Uiso 1.000000 R
C301 C 0.6449(3) 0.60109(16) 0.26849(13) 0.0220(6) Uani 1.000000 .
H30a H 0.5680(3) 0.62578(16) 0.24643(13) 0.0264(7) Uiso 1.000000 R
H30b H 0.6023(3) 0.56225(16) 0.29380(13) 0.0264(7) Uiso 1.000000 R
C302 C 0.7213(4) 0.65894(17) 0.30616(13) 0.0265(7) Uani 1.000000 .
H30c H 0.6523(4) 0.68406(17) 0.33203(13) 0.0318(8) Uiso 1.000000 R
H30d H 0.7915(4) 0.63323(17) 0.33109(13) 0.0318(8) Uiso 1.000000 R
C303 C 0.7953(3) 0.71719(16) 0.26898(14) 0.0256(7) Uani 1.000000 .
H30e H 0.7245(3) 0.74581(16) 0.24635(14) 0.0307(8) Uiso 1.000000 R
H30f H 0.8465(3) 0.75273(16) 0.29451(14) 0.0307(8) Uiso 1.000000 R
C304 C 0.8992(3) 0.67976(17) 0.22721(14) 0.0278(7) Uani 1.000000 .
H30g H 0.9442(3) 0.71836(17) 0.20239(14) 0.0334(8) Uiso 1.000000 R
H30h H 0.9742(3) 0.65450(17) 0.24993(14) 0.0334(8) Uiso 1.000000 R
C305 C 0.8240(3) 0.62215(16) 0.18833(13) 0.0237(6) Uani 1.000000 .
H30i H 0.8938(3) 0.59660(16) 0.16312(13) 0.0284(8) Uiso 1.000000 R
H30j H 0.7551(3) 0.64797(16) 0.16284(13) 0.0284(8) Uiso 1.000000 R


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
B01 N01 1.361(4) . ?
B01 N02 1.517(4) . ?
B01 N03 1.525(4) . ?
B01 C001 1.973(4) . ?
N01 C002 1.494(3) . ?
N01 C005 1.497(3) . ?
N02 C001 1.340(3) . ?
N02 C200 1.473(3) . ?
N03 C001 1.359(4) . ?
N03 C300 1.473(3) . ?
Ga01 Cl03 2.1520(9) . ?
Ga01 Cl04 2.1333(10) . ?
Ga01 Cl05 2.1403(9) . ?
Ga01 Cl06 2.3183(10) . ?
Ga02 Cl06 2.3190(11) . ?
Ga02 Cl07 2.1393(11) . ?
Ga02 Cl08 2.1470(11) . ?
Ga02 Cl09 2.1455(13) . ?
C001 C100 1.482(4) . ?
C01 H01a 0.9800 . ?
C01 H01b 0.9800 . ?
C01 H01c 0.9800 . ?
C01 C101 1.509(4) . ?
C002 H002 1.0000 . ?
C002 C003 1.518(4) . ?
C002 C004 1.522(4) . ?
C02 H02a 0.9800 . ?
C02 H02b 0.9800 . ?
C02 H02c 0.9800 . ?
C02 C104 1.521(4) . ?
C003 H00a 0.9800 . ?
C003 H00b 0.9800 . ?
C003 H00c 0.9800 . ?
C03 H03a 0.9800 . ?
C03 H03b 0.9800 . ?
C03 H03c 0.9800 . ?
C03 C106 1.508(4) . ?
C004 H00d 0.9800 . ?
C004 H00e 0.9800 . ?
C004 H00f 0.9800 . ?
C005 H005 1.0000 . ?
C005 C006 1.525(4) . ?
C005 C007 1.522(4) . ?
C006 H00g 0.9800 . ?
C006 H00h 0.9800 . ?
C006 H00i 0.9800 . ?
C007 H00j 0.9800 . ?
C007 H00k 0.9800 . ?
C007 H00l 0.9800 . ?
C100 C101 1.396(4) . ?
C100 C106 1.409(4) . ?
C101 C103 1.399(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.381(5) . ?
C104 C105 1.384(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.397(4) . ?
C200 H200 1.0000 . ?
C200 C201 1.526(4) . ?
C200 C205 1.533(4) . ?
C201 H20a 0.9900 . ?
C201 H20b 0.9900 . ?
C201 C202 1.522(4) . ?
C202 H20c 0.9900 . ?
C202 H20d 0.9900 . ?
C202 C203 1.530(5) . ?
C203 H20e 0.9900 . ?
C203 H20f 0.9900 . ?
C203 C204 1.517(4) . ?
C204 H20g 0.9900 . ?
C204 H20h 0.9900 . ?
C204 C205 1.538(4) . ?
C205 H20i 0.9900 . ?
C205 H20j 0.9900 . ?
C300 H300 1.0000 . ?
C300 C301 1.525(4) . ?
C300 C305 1.523(4) . ?
C301 H30a 0.9900 . ?
C301 H30b 0.9900 . ?
C301 C302 1.529(4) . ?
C302 H30c 0.9900 . ?
C302 H30d 0.9900 . ?
C302 C303 1.516(4) . ?
C303 H30e 0.9900 . ?
C303 H30f 0.9900 . ?
C303 C304 1.527(4) . ?
C304 H30g 0.9900 . ?
C304 H30h 0.9900 . ?
C304 C305 1.536(4) . ?
C305 H30i 0.9900 . ?
C305 H30j 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N02 B01 N01 136.7(3) . . ?
N03 B01 N01 137.2(3) . . ?
N03 B01 N02 86.1(2) . . ?
C001 B01 N01 178.5(3) . . ?
C001 B01 N02 42.71(14) . . ?
C001 B01 N03 43.41(14) . . ?
C002 N01 B01 119.9(2) . . ?
C005 N01 B01 125.2(2) . . ?
C005 N01 C002 114.9(2) . . ?
C001 N02 B01 87.2(2) . . ?
C200 N02 B01 146.2(2) . . ?
C200 N02 C001 126.4(2) . . ?
C001 N03 B01 86.1(2) . . ?
C300 N03 B01 143.4(2) . . ?
C300 N03 C001 130.4(2) . . ?
Cl04 Ga01 Cl03 114.40(4) . . ?
Cl05 Ga01 Cl03 114.02(4) . . ?
Cl05 Ga01 Cl04 112.97(4) . . ?
Cl06 Ga01 Cl03 100.57(4) . . ?
Cl06 Ga01 Cl04 107.70(4) . . ?
Cl06 Ga01 Cl05 105.80(4) . . ?
Cl07 Ga02 Cl06 106.50(4) . . ?
Cl08 Ga02 Cl06 101.24(4) . . ?
Cl08 Ga02 Cl07 112.69(5) . . ?
Cl09 Ga02 Cl06 107.96(5) . . ?
Cl09 Ga02 Cl07 113.19(6) . . ?
Cl09 Ga02 Cl08 114.14(6) . . ?
Ga02 Cl06 Ga01 112.87(4) . . ?
N02 C001 B01 50.13(16) . . ?
N03 C001 B01 50.45(16) . . ?
N03 C001 N02 100.6(2) . . ?
C100 C001 B01 177.5(2) . . ?
C100 C001 N02 127.5(2) . . ?
C100 C001 N03 132.0(2) . . ?
H01b C01 H01a 109.5 . . ?
H01c C01 H01a 109.5 . . ?
H01c C01 H01b 109.5 . . ?
C101 C01 H01a 109.5 . . ?
C101 C01 H01b 109.5 . . ?
C101 C01 H01c 109.5 . . ?
H002 C002 N01 106.91(13) . . ?
C003 C002 N01 111.8(2) . . ?
C003 C002 H002 106.91(15) . . ?
C004 C002 N01 111.2(2) . . ?
C004 C002 H002 106.91(17) . . ?
C004 C002 C003 112.7(2) . . ?
H02b C02 H02a 109.5 . . ?
H02c C02 H02a 109.5 . . ?
H02c C02 H02b 109.5 . . ?
C104 C02 H02a 109.5 . . ?
C104 C02 H02b 109.5 . . ?
C104 C02 H02c 109.5 . . ?
H00a C003 C002 109.5 . . ?
H00b C003 C002 109.5 . . ?
H00b C003 H00a 109.5 . . ?
H00c C003 C002 109.5 . . ?
H00c C003 H00a 109.5 . . ?
H00c C003 H00b 109.5 . . ?
H03b C03 H03a 109.5 . . ?
H03c C03 H03a 109.5 . . ?
H03c C03 H03b 109.5 . . ?
C106 C03 H03a 109.5 . . ?
C106 C03 H03b 109.5 . . ?
C106 C03 H03c 109.5 . . ?
H00d C004 C002 109.5 . . ?
H00e C004 C002 109.5 . . ?
H00e C004 H00d 109.5 . . ?
H00f C004 C002 109.5 . . ?
H00f C004 H00d 109.5 . . ?
H00f C004 H00e 109.5 . . ?
H005 C005 N01 106.64(13) . . ?
C006 C005 N01 111.4(2) . . ?
C006 C005 H005 106.64(16) . . ?
C007 C005 N01 111.1(2) . . ?
C007 C005 H005 106.64(15) . . ?
C007 C005 C006 113.9(2) . . ?
H00g C006 C005 109.5 . . ?
H00h C006 C005 109.5 . . ?
H00h C006 H00g 109.5 . . ?
H00i C006 C005 109.5 . . ?
H00i C006 H00g 109.5 . . ?
H00i C006 H00h 109.5 . . ?
H00j C007 C005 109.5 . . ?
H00k C007 C005 109.5 . . ?
H00k C007 H00j 109.5 . . ?
H00l C007 C005 109.5 . . ?
H00l C007 H00j 109.5 . . ?
H00l C007 H00k 109.5 . . ?
C101 C100 C001 119.5(3) . . ?
C106 C100 C001 118.7(2) . . ?
C106 C100 C101 121.6(3) . . ?
C100 C101 C01 122.7(3) . . ?
C103 C101 C01 119.7(3) . . ?
C103 C101 C100 117.6(3) . . ?
H103 C103 C101 118.84(19) . . ?
C104 C103 C101 122.3(3) . . ?
C104 C103 H103 118.84(18) . . ?
C103 C104 C02 119.8(3) . . ?
C105 C104 C02 121.4(3) . . ?
C105 C104 C103 118.8(3) . . ?
H105 C105 C104 119.13(18) . . ?
C106 C105 C104 121.7(3) . . ?
C106 C105 H105 119.13(18) . . ?
C100 C106 C03 122.1(3) . . ?
C105 C106 C03 120.0(3) . . ?
C105 C106 C100 117.9(3) . . ?
H200 C200 N02 107.34(14) . . ?
C201 C200 N02 111.7(2) . . ?
C201 C200 H200 107.34(15) . . ?
C205 C200 N02 110.8(2) . . ?
C205 C200 H200 107.34(15) . . ?
C205 C200 C201 112.0(2) . . ?
H20a C201 C200 109.39(15) . . ?
H20b C201 C200 109.39(15) . . ?
H20b C201 H20a 108.0 . . ?
C202 C201 C200 111.2(3) . . ?
C202 C201 H20a 109.39(17) . . ?
C202 C201 H20b 109.39(18) . . ?
H20c C202 C201 109.32(18) . . ?
H20d C202 C201 109.32(18) . . ?
H20d C202 H20c 108.0 . . ?
C203 C202 C201 111.5(3) . . ?
C203 C202 H20c 109.32(19) . . ?
C203 C202 H20d 109.32(18) . . ?
H20e C203 C202 109.40(16) . . ?
H20f C203 C202 109.40(19) . . ?
H20f C203 H20e 108.0 . . ?
C204 C203 C202 111.2(3) . . ?
C204 C203 H20e 109.40(17) . . ?
C204 C203 H20f 109.40(18) . . ?
H20g C204 C203 109.27(18) . . ?
H20h C204 C203 109.27(17) . . ?
H20h C204 H20g 107.9 . . ?
C205 C204 C203 111.7(3) . . ?
C205 C204 H20g 109.27(16) . . ?
C205 C204 H20h 109.27(16) . . ?
C204 C205 C200 110.1(2) . . ?
H20i C205 C200 109.64(15) . . ?
H20i C205 C204 109.64(16) . . ?
H20j C205 C200 109.64(15) . . ?
H20j C205 C204 109.64(16) . . ?
H20j C205 H20i 108.2 . . ?
H300 C300 N03 106.71(14) . . ?
C301 C300 N03 112.3(2) . . ?
C301 C300 H300 106.71(15) . . ?
C305 C300 N03 111.8(2) . . ?
C305 C300 H300 106.71(16) . . ?
C305 C300 C301 112.1(2) . . ?
H30a C301 C300 109.62(15) . . ?
H30b C301 C300 109.62(15) . . ?
H30b C301 H30a 108.1 . . ?
C302 C301 C300 110.2(2) . . ?
C302 C301 H30a 109.62(17) . . ?
C302 C301 H30b 109.62(16) . . ?
H30c C302 C301 109.33(16) . . ?
H30d C302 C301 109.33(17) . . ?
H30d C302 H30c 108.0 . . ?
C303 C302 C301 111.5(2) . . ?
C303 C302 H30c 109.33(16) . . ?
C303 C302 H30d 109.33(18) . . ?
H30e C303 C302 109.55(18) . . ?
H30f C303 C302 109.55(16) . . ?
H30f C303 H30e 108.1 . . ?
C304 C303 C302 110.5(2) . . ?
C304 C303 H30e 109.55(18) . . ?
C304 C303 H30f 109.55(16) . . ?
H30g C304 C303 109.46(16) . . ?
H30h C304 C303 109.46(18) . . ?
H30h C304 H30g 108.0 . . ?
C305 C304 C303 110.9(3) . . ?
C305 C304 H30g 109.46(16) . . ?
C305 C304 H30h 109.46(18) . . ?
C304 C305 C300 110.0(2) . . ?
H30i C305 C300 109.65(15) . . ?
H30i C305 C304 109.65(17) . . ?
H30j C305 C300 109.65(16) . . ?
H30j C305 C304 109.65(18) . . ?
H30j C305 H30i 108.2 . . ?

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
B01 N01 C002 C003 119.8(3) . . . . ?
B01 N01 C002 C004 -113.3(3) . . . . ?
B01 N01 C005 C006 63.9(3) . . . . ?
B01 N01 C005 C007 -64.3(3) . . . . ?
B01 N02 C001 N03 -0.6(2) . . . . ?
B01 N02 C001 C100 179.21(18) . . . . ?
B01 N02 C200 C201 -58.8(4) . . . . ?
B01 N02 C200 C205 66.9(4) . . . . ?
B01 N03 C001 N02 0.6(2) . . . . ?
B01 N03 C001 C100 -179.20(19) . . . . ?
B01 N03 C300 C301 -116.6(4) . . . . ?
B01 N03 C300 C305 116.3(4) . . . . ?
B01 C001 N02 C200 -175.1(2) . . . . ?
B01 C001 N03 C300 -177.8(2) . . . . ?
N02 C001 N03 C300 -177.20(19) . . . . ?
N02 C001 C100 C101 -93.0(3) . . . . ?
N02 C001 C100 C106 82.3(3) . . . . ?
N02 C200 C201 C202 -179.8(2) . . . . ?
N02 C200 C205 C204 179.6(2) . . . . ?
N03 C001 C100 C101 86.8(3) . . . . ?
N03 C001 C100 C106 -98.0(3) . . . . ?
N03 C300 C301 C302 177.4(2) . . . . ?
N03 C300 C305 C304 -176.9(2) . . . . ?
C001 C100 C101 C01 -0.3(3) . . . . ?
C001 C100 C101 C103 177.9(3) . . . . ?
C001 C100 C106 C03 2.7(3) . . . . ?
C001 C100 C106 C105 -177.2(3) . . . . ?
C01 C101 C100 C106 -175.4(3) . . . . ?
C01 C101 C103 C104 176.5(3) . . . . ?
C02 C104 C103 C101 -178.9(3) . . . . ?
C02 C104 C105 C106 179.7(3) . . . . ?
C03 C106 C100 C101 177.8(3) . . . . ?
C03 C106 C105 C104 -179.7(3) . . . . ?
C100 C101 C103 C104 -1.7(3) . . . . ?
C100 C106 C105 C104 0.1(3) . . . . ?
C101 C103 C104 C105 -0.1(4) . . . . ?
C103 C104 C105 C106 0.9(4) . . . . ?
C200 C201 C202 C203 -54.7(3) . . . . ?
C200 C205 C204 C203 55.4(3) . . . . ?
C201 C202 C203 C204 55.3(3) . . . . ?
C202 C203 C204 C205 -55.9(3) . . . . ?
C300 C301 C302 C303 56.0(3) . . . . ?
C300 C305 C304 C303 -56.3(3) . . . . ?
C301 C302 C303 C304 -57.2(3) . . . . ?
C302 C303 C304 C305 57.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
