# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ks
_database_code_depnum_ccdc_archive 'CCDC 1580968'
_audit_update_record             
;
2017-10-19 deposited with the CCDC.
2017-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C29 H20 B F10 N2), 1.5(C7 H8), (Al Cl4)'
_chemical_formula_sum            'C39.50 H26 Al B Cl4 F10 N2'
_chemical_formula_weight         898.21

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'
N N 0.0061 0.0033 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.9781(5)
_cell_length_b                   13.5353(7)
_cell_length_c                   17.3740(9)
_cell_angle_alpha                88.344(3)
_cell_angle_beta                 83.681(3)
_cell_angle_gamma                74.068(3)
_cell_volume                     2017.88(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8541
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      28.21

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             906
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    0.394
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31412
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.760
_diffrn_reflns_theta_max         28.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10165
_reflns_number_gt                7352
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+0.7846P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10165
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.4842(3) 0.82836(18) 0.23242(12) 0.0224(5) Uani 1 1 d . . . . .
F1 F 0.36852(17) 0.83541(10) 0.08340(7) 0.0342(3) Uani 1 1 d . . . . .
F2 F 0.2938(2) 1.00119(12) -0.00605(8) 0.0443(4) Uani 1 1 d . . . . .
F3 F 0.3350(2) 1.18234(11) 0.03839(8) 0.0492(4) Uani 1 1 d . . . . .
F4 F 0.4399(2) 1.19682(10) 0.17595(8) 0.0465(4) Uani 1 1 d . . . . .
F5 F 0.50387(16) 1.03467(9) 0.27046(7) 0.0310(3) Uani 1 1 d . . . . .
F6 F 0.46488(17) 0.61544(10) 0.26399(7) 0.0353(3) Uani 1 1 d . . . . .
F7 F 0.6445(2) 0.45064(10) 0.18692(9) 0.0517(4) Uani 1 1 d . . . . .
F8 F 0.8702(2) 0.47055(12) 0.07423(9) 0.0634(5) Uani 1 1 d . . . . .
F9 F 0.9190(2) 0.65629(13) 0.04304(9) 0.0593(5) Uani 1 1 d . . . . .
F10 F 0.74238(17) 0.82328(10) 0.11978(7) 0.0382(3) Uani 1 1 d . . . . .
N1 N 0.4909(2) 0.78548(12) 0.43761(9) 0.0211(3) Uani 1 1 d . . . . .
N3 N 0.4470(2) 0.82985(12) 0.31670(9) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.5322(2) 0.76115(15) 0.36386(11) 0.0218(4) Uani 1 1 d . . . . .
H2 H 0.612521 0.702187 0.346002 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3392(2) 0.90450(15) 0.36547(11) 0.0218(4) Uani 1 1 d . . . . .
C5 C 0.2176(3) 0.98747(16) 0.34843(12) 0.0261(4) Uani 1 1 d . . . . .
H5 H 0.193610 1.003113 0.296793 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1330(3) 1.04629(16) 0.41048(13) 0.0281(5) Uani 1 1 d . . . . .
H6 H 0.049515 1.104392 0.401147 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1669(3) 1.02266(16) 0.48657(12) 0.0273(5) Uani 1 1 d . . . . .
H7 H 0.107751 1.066220 0.527407 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2839(3) 0.93791(16) 0.50397(11) 0.0257(5) Uani 1 1 d . . . . .
H8 H 0.305515 0.921272 0.555808 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3692(2) 0.87752(15) 0.44139(11) 0.0210(4) Uani 1 1 d . . . . .
C10 C 0.5600(3) 0.72366(15) 0.50449(11) 0.0226(4) Uani 1 1 d . . . . .
C11 C 0.4319(3) 0.68955(16) 0.55518(11) 0.0256(4) Uani 1 1 d . . . . .
H11A H 0.347908 0.750527 0.574379 0.031 Uiso 1 1 calc R U . . .
H11B H 0.386415 0.647097 0.524286 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5025(3) 0.62720(17) 0.62360(12) 0.0314(5) Uani 1 1 d . . . . .
H12 H 0.419345 0.605360 0.657171 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5723(3) 0.69406(18) 0.67091(12) 0.0358(6) Uani 1 1 d . . . . .
H13A H 0.489945 0.755799 0.690207 0.043 Uiso 1 1 calc R U . . .
H13B H 0.615695 0.654891 0.716133 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7010(3) 0.72638(18) 0.62012(13) 0.0347(5) Uani 1 1 d . . . . .
H14 H 0.747059 0.769111 0.651421 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8287(3) 0.63069(19) 0.59014(14) 0.0371(5) Uani 1 1 d . . . . .
H15A H 0.912357 0.651570 0.557415 0.044 Uiso 1 1 calc R U . . .
H15B H 0.874883 0.590400 0.634328 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7583(3) 0.56520(17) 0.54298(12) 0.0311(5) Uani 1 1 d . . . . .
H16 H 0.841362 0.502862 0.523298 0.037 Uiso 1 1 calc R U . . .
C17 C 0.6880(3) 0.62808(16) 0.47403(12) 0.0275(5) Uani 1 1 d . . . . .
H17A H 0.770419 0.649242 0.440509 0.033 Uiso 1 1 calc R U . . .
H17B H 0.643367 0.585539 0.442772 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6336(3) 0.78928(16) 0.55115(12) 0.0289(5) Uani 1 1 d . . . . .
H18A H 0.717285 0.809418 0.517877 0.035 Uiso 1 1 calc R U . . .
H18B H 0.553836 0.852582 0.569778 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6309(3) 0.53221(17) 0.59427(13) 0.0320(5) Uani 1 1 d . . . . .
H19A H 0.675825 0.491983 0.638759 0.038 Uiso 1 1 calc R U . . .
H19B H 0.586704 0.488065 0.564277 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4338(2) 0.92801(15) 0.18275(11) 0.0237(4) Uani 1 1 d . . . . .
C21 C 0.3824(3) 0.92456(16) 0.11029(11) 0.0262(5) Uani 1 1 d . . . . .
C22 C 0.3453(3) 1.00854(18) 0.06281(12) 0.0319(5) Uani 1 1 d . . . . .
C23 C 0.3643(3) 1.10077(17) 0.08495(13) 0.0347(5) Uani 1 1 d . . . . .
C24 C 0.4183(3) 1.10789(16) 0.15543(12) 0.0321(5) Uani 1 1 d . . . . .
C25 C 0.4502(3) 1.02314(16) 0.20292(11) 0.0251(4) Uani 1 1 d . . . . .
C26 C 0.5912(3) 0.72761(15) 0.19321(11) 0.0237(4) Uani 1 1 d . . . . .
C27 C 0.5746(3) 0.62944(16) 0.20873(12) 0.0278(5) Uani 1 1 d . . . . .
C28 C 0.6652(3) 0.54298(17) 0.16944(13) 0.0361(6) Uani 1 1 d . . . . .
C29 C 0.7807(3) 0.55277(19) 0.11241(13) 0.0418(6) Uani 1 1 d . . . . .
C30 C 0.8043(3) 0.64758(19) 0.09631(13) 0.0385(6) Uani 1 1 d . . . . .
C31 C 0.7110(3) 0.73313(17) 0.13614(12) 0.0296(5) Uani 1 1 d . . . . .
Al1 Al 0.01054(8) 0.75016(5) 0.31225(4) 0.02588(15) Uani 1 1 d . . . . .
Cl1 Cl -0.04720(8) 0.61224(4) 0.28716(3) 0.03769(15) Uani 1 1 d . . . . .
Cl2 Cl 0.11667(7) 0.73166(4) 0.41786(3) 0.03393(14) Uani 1 1 d . . . . .
Cl3 Cl 0.15722(8) 0.78876(6) 0.21873(3) 0.04369(17) Uani 1 1 d . . . . .
Cl4 Cl -0.19997(7) 0.87259(4) 0.32812(4) 0.03582(14) Uani 1 1 d . . . . .
C51A C 0.2964(13) 0.4740(8) 0.1084(6) 0.098(3) Uiso 0.5 1 d . . P A -1
C52A C 0.4184(5) 0.4894(4) 0.0446(3) 0.0673(18) Uiso 0.5 1 d G . P A -1
C53A C 0.5264(6) 0.3990(3) 0.0183(3) 0.0517(14) Uiso 0.5 1 d G . P A -1
C54A C 0.6429(5) 0.4021(4) -0.0407(3) 0.0682(19) Uiso 0.5 1 d G . P A -1
C55A C 0.6514(7) 0.4956(6) -0.0733(3) 0.106(3) Uiso 0.5 1 d G . P A -1
C56A C 0.5434(8) 0.5861(4) -0.0470(4) 0.119(4) Uiso 0.5 1 d G . P A -1
C57A C 0.4269(7) 0.5830(3) 0.0120(4) 0.074(2) Uiso 0.5 1 d G . P A -1
C61A C -0.0559(15) 1.1365(9) 0.0554(7) 0.068(3) Uiso 0.3127 1 d . . P B 1
C62A C -0.0542(10) 1.1636(6) 0.1354(3) 0.063(3) Uiso 0.3127 1 d G . P B 1
C63A C -0.0037(9) 1.2490(5) 0.1497(3) 0.0384(17) Uiso 0.3127 1 d G . P B 1
C64A C -0.0153(10) 1.2843(5) 0.2250(4) 0.056(3) Uiso 0.3127 1 d G . P B 1
C65A C -0.0774(12) 1.2342(7) 0.2861(3) 0.059(3) Uiso 0.3127 1 d G . P B 1
C66A C -0.1279(11) 1.1488(6) 0.2718(4) 0.060(3) Uiso 0.3127 1 d G . P B 1
C67A C -0.1163(10) 1.1135(5) 0.1964(4) 0.060(3) Uiso 0.3127 1 d G . P B 1
C61B C 0.0364(16) 1.3361(10) 0.2071(7) 0.092(3) Uiso 0.4068 1 d . . P C 2
C62B C -0.0330(8) 1.2466(4) 0.1917(4) 0.0559(18) Uiso 0.4068 1 d G . P C 2
C63B C -0.0817(9) 1.1950(5) 0.2557(3) 0.087(3) Uiso 0.4068 1 d G . P C 2
C64B C -0.1315(9) 1.1081(5) 0.2455(3) 0.075(3) Uiso 0.4068 1 d G . P C 2
C65B C -0.1325(9) 1.0728(4) 0.1712(4) 0.060(2) Uiso 0.4068 1 d G . P C 2
C66B C -0.0837(10) 1.1244(5) 0.1072(3) 0.089(3) Uiso 0.4068 1 d G . P C 2
C67B C -0.0340(9) 1.2113(5) 0.1175(3) 0.068(3) Uiso 0.4068 1 d G . P C 2
C61C C -0.1175(19) 1.0520(12) 0.1419(9) 0.074(4) Uiso 0.2805 1 d . . P D 3
C62C C -0.0836(11) 1.1494(6) 0.1815(4) 0.065(3) Uiso 0.2805 1 d G . P D 3
C63C C -0.0067(11) 1.2038(7) 0.1297(3) 0.040(3) Uiso 0.2805 1 d G . P D 3
C64C C 0.0384(11) 1.2863(6) 0.1556(4) 0.058(3) Uiso 0.2805 1 d G . P D 3
C65C C 0.0066(11) 1.3144(6) 0.2333(4) 0.050(3) Uiso 0.2805 1 d G . P D 3
C66C C -0.0703(12) 1.2600(7) 0.2850(3) 0.047(3) Uiso 0.2805 1 d G . P D 3
C67C C -0.1154(12) 1.1775(7) 0.2591(4) 0.053(3) Uiso 0.2805 1 d G . P D 3


_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
B1 N3 1.465(3) . ?
B1 C26 1.561(3) . ?
B1 C20 1.566(3) . ?
F1 C21 1.348(2) . ?
F2 C22 1.345(3) . ?
F3 C23 1.333(3) . ?
F4 C24 1.335(2) . ?
F5 C25 1.345(2) . ?
F6 C27 1.346(2) . ?
F7 C28 1.335(3) . ?
F8 C29 1.326(2) . ?
F9 C30 1.335(3) . ?
F10 C31 1.342(3) . ?
N1 C2 1.319(2) . ?
N1 C9 1.411(3) . ?
N1 C10 1.501(3) . ?
N3 C2 1.351(3) . ?
N3 C4 1.417(2) . ?
C2 H2 0.9500 . ?
C4 C5 1.385(3) . ?
C4 C9 1.394(3) . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(2) . ?
C8 H8 0.9500 . ?
C10 C11 1.535(3) . ?
C10 C17 1.537(3) . ?
C10 C18 1.538(3) . ?
C11 C12 1.530(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C19 1.529(3) . ?
C12 C13 1.535(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.528(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C18 1.531(3) . ?
C14 C15 1.535(4) . ?
C14 H14 1.0000 . ?
C15 C16 1.523(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C19 1.528(3) . ?
C16 C17 1.540(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.394(3) . ?
C20 C25 1.395(3) . ?
C21 C22 1.372(3) . ?
C22 C23 1.376(3) . ?
C23 C24 1.381(3) . ?
C24 C25 1.377(3) . ?
C26 C27 1.393(3) . ?
C26 C31 1.397(3) . ?
C27 C28 1.378(3) . ?
C28 C29 1.384(4) . ?
C29 C30 1.373(4) . ?
C30 C31 1.381(3) . ?
Al1 Cl3 2.1224(8) . ?
Al1 Cl2 2.1366(9) . ?
Al1 Cl1 2.1382(8) . ?
Al1 Cl4 2.1415(9) . ?
C51A C52A 1.521(11) . ?
C52A C53A 1.3900 . ?
C52A C57A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
C56A C57A 1.3900 . ?
C61A C62A 1.450(13) . ?
C62A C63A 1.3900 . ?
C62A C67A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C65A C66A 1.3900 . ?
C66A C67A 1.3900 . ?
C61B C62B 1.549(13) . ?
C62B C63B 1.3900 . ?
C62B C67B 1.3900 . ?
C63B C64B 1.3900 . ?
C64B C65B 1.3900 . ?
C65B C66B 1.3900 . ?
C66B C67B 1.3900 . ?
C61C C62C 1.618(17) . ?
C62C C63C 1.3900 . ?
C62C C67C 1.3900 . ?
C63C C64C 1.3900 . ?
C64C C65C 1.3900 . ?
C65C C66C 1.3900 . ?
C66C C67C 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
N3 B1 C26 118.57(19) . . ?
N3 B1 C20 121.42(17) . . ?
C26 B1 C20 119.70(17) . . ?
C2 N1 C9 107.62(17) . . ?
C2 N1 C10 125.32(17) . . ?
C9 N1 C10 127.04(15) . . ?
C2 N3 C4 106.42(15) . . ?
C2 N3 B1 122.70(17) . . ?
C4 N3 B1 130.30(18) . . ?
N1 C2 N3 112.15(17) . . ?
N1 C2 H2 123.9 . . ?
N3 C2 H2 123.9 . . ?
C5 C4 C9 122.03(17) . . ?
C5 C4 N3 130.99(18) . . ?
C9 C4 N3 106.89(18) . . ?
C6 C5 C4 116.5(2) . . ?
C6 C5 H5 121.7 . . ?
C4 C5 H5 121.7 . . ?
C5 C6 C7 121.8(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 121.79(18) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 116.66(19) . . ?
C7 C8 H8 121.7 . . ?
C9 C8 H8 121.7 . . ?
C4 C9 C8 121.05(19) . . ?
C4 C9 N1 106.89(15) . . ?
C8 C9 N1 132.07(19) . . ?
N1 C10 C11 109.19(17) . . ?
N1 C10 C17 109.67(15) . . ?
C11 C10 C17 109.18(16) . . ?
N1 C10 C18 109.18(16) . . ?
C11 C10 C18 111.03(16) . . ?
C17 C10 C18 108.58(19) . . ?
C12 C11 C10 109.07(19) . . ?
C12 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C19 C12 C11 110.07(17) . . ?
C19 C12 C13 109.1(2) . . ?
C11 C12 C13 109.22(18) . . ?
C19 C12 H12 109.5 . . ?
C11 C12 H12 109.5 . . ?
C13 C12 H12 109.5 . . ?
C14 C13 C12 109.65(17) . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 C18 109.9(2) . . ?
C13 C14 C15 109.77(19) . . ?
C18 C14 C15 109.22(19) . . ?
C13 C14 H14 109.3 . . ?
C18 C14 H14 109.3 . . ?
C15 C14 H14 109.3 . . ?
C16 C15 C14 109.3(2) . . ?
C16 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C15 C16 C19 109.41(18) . . ?
C15 C16 C17 109.49(19) . . ?
C19 C16 C17 109.6(2) . . ?
C15 C16 H16 109.4 . . ?
C19 C16 H16 109.4 . . ?
C17 C16 H16 109.4 . . ?
C10 C17 C16 109.31(16) . . ?
C10 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C10 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C14 C18 C10 108.83(17) . . ?
C14 C18 H18A 109.9 . . ?
C10 C18 H18A 109.9 . . ?
C14 C18 H18B 109.9 . . ?
C10 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C16 C19 C12 109.66(18) . . ?
C16 C19 H19A 109.7 . . ?
C12 C19 H19A 109.7 . . ?
C16 C19 H19B 109.7 . . ?
C12 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C25 114.95(19) . . ?
C21 C20 B1 121.05(18) . . ?
C25 C20 B1 123.72(19) . . ?
F1 C21 C22 116.71(19) . . ?
F1 C21 C20 120.08(19) . . ?
C22 C21 C20 123.21(19) . . ?
F2 C22 C21 120.7(2) . . ?
F2 C22 C23 119.5(2) . . ?
C21 C22 C23 119.8(2) . . ?
F3 C23 C22 120.8(2) . . ?
F3 C23 C24 119.8(2) . . ?
C22 C23 C24 119.4(2) . . ?
F4 C24 C25 121.2(2) . . ?
F4 C24 C23 119.2(2) . . ?
C25 C24 C23 119.6(2) . . ?
F5 C25 C24 116.76(18) . . ?
F5 C25 C20 120.17(19) . . ?
C24 C25 C20 123.04(19) . . ?
C27 C26 C31 115.43(18) . . ?
C27 C26 B1 124.98(18) . . ?
C31 C26 B1 119.56(19) . . ?
F6 C27 C28 116.6(2) . . ?
F6 C27 C26 120.12(17) . . ?
C28 C27 C26 123.3(2) . . ?
F7 C28 C27 120.7(2) . . ?
F7 C28 C29 120.2(2) . . ?
C27 C28 C29 119.0(2) . . ?
F8 C29 C30 120.0(2) . . ?
F8 C29 C28 120.1(2) . . ?
C30 C29 C28 119.9(2) . . ?
F9 C30 C29 119.8(2) . . ?
F9 C30 C31 120.3(2) . . ?
C29 C30 C31 119.9(2) . . ?
F10 C31 C30 117.3(2) . . ?
F10 C31 C26 120.19(18) . . ?
C30 C31 C26 122.4(2) . . ?
Cl3 Al1 Cl2 111.69(4) . . ?
Cl3 Al1 Cl1 110.49(4) . . ?
Cl2 Al1 Cl1 109.50(4) . . ?
Cl3 Al1 Cl4 108.46(4) . . ?
Cl2 Al1 Cl4 107.99(3) . . ?
Cl1 Al1 Cl4 108.62(4) . . ?
C53A C52A C57A 120.0 . . ?
C53A C52A C51A 114.1(5) . . ?
C57A C52A C51A 125.9(5) . . ?
C52A C53A C54A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C56A C57A C52A 120.0 . . ?
C63A C62A C67A 120.0 . . ?
C63A C62A C61A 118.0(7) . . ?
C67A C62A C61A 121.6(7) . . ?
C64A C63A C62A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
C66A C67A C62A 120.0 . . ?
C63B C62B C67B 120.0 . . ?
C63B C62B C61B 117.4(6) . . ?
C67B C62B C61B 122.3(6) . . ?
C64B C63B C62B 120.0 . . ?
C65B C64B C63B 120.0 . . ?
C64B C65B C66B 120.0 . . ?
C67B C66B C65B 120.0 . . ?
C66B C67B C62B 120.0 . . ?
C63C C62C C67C 120.0 . . ?
C63C C62C C61C 112.9(7) . . ?
C67C C62C C61C 127.0(7) . . ?
C64C C63C C62C 120.0 . . ?
C63C C64C C65C 120.0 . . ?
C66C C65C C64C 120.0 . . ?
C65C C66C C67C 120.0 . . ?
C66C C67C C62C 120.0 . . ?

_refine_diff_density_max         1.024
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_ks_twin5
_database_code_depnum_ccdc_archive 'CCDC 1580969'
_audit_update_record             
;
2017-10-19 deposited with the CCDC.
2017-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C35 H30 B Cl F10 N2), 0.5 (C7 H8)'
_chemical_formula_sum            'C38.50 H34 B Cl F10 N2'
_chemical_formula_weight         760.93

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   7.8738(4)
_cell_length_b                   17.6595(9)
_cell_length_c                   24.5898(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.103(2)
_cell_angle_gamma                90
_cell_volume                     3392.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2597
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      25.67


_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.201
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.636564
_exptl_absorpt_correction_T_max  0.745263
_exptl_absorpt_process_details   'TWINABS 2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6350
_diffrn_reflns_av_unetI/netI     0.1808
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         25.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6350
_reflns_number_gt                3801
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+19.9069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6350
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1852
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.2408
_refine_ls_wR_factor_gt          0.1846
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001

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
Cl1 Cl 0.0888(3) 0.35095(12) 0.21182(8) 0.0151(5) Uani 1 1 d . . . . .
F1 F 0.4624(6) 0.1674(3) 0.2559(2) 0.0215(12) Uani 1 1 d . . . . .
F2 F 0.4224(7) 0.0804(3) 0.3418(2) 0.0338(14) Uani 1 1 d . . . . .
F3 F 0.2553(7) 0.1326(3) 0.4246(2) 0.0321(14) Uani 1 1 d . . . . .
F4 F 0.1354(7) 0.2772(3) 0.4202(2) 0.0288(13) Uani 1 1 d . . . . .
F5 F 0.1669(6) 0.3650(3) 0.33497(19) 0.0201(12) Uani 1 1 d . . . . .
F6 F 0.3526(6) 0.5046(3) 0.34844(18) 0.0215(12) Uani 1 1 d . . . . .
F7 F 0.1890(6) 0.6368(3) 0.3332(2) 0.0273(13) Uani 1 1 d . . . . .
F8 F 0.0700(7) 0.6849(3) 0.2300(2) 0.0301(14) Uani 1 1 d . . . . .
F9 F 0.1280(8) 0.5996(3) 0.1422(2) 0.0317(14) Uani 1 1 d . . . . .
F10 F 0.3070(7) 0.4704(3) 0.15619(18) 0.0225(12) Uani 1 1 d . . . . .
N1 N 0.5490(9) 0.3006(4) 0.1162(3) 0.0129(15) Uani 1 1 d . . . . .
N3 N 0.3982(9) 0.2984(4) 0.1869(3) 0.0127(15) Uani 1 1 d . . . . .
C2 C 0.5214(10) 0.3328(5) 0.1634(3) 0.0106(18) Uani 1 1 d . . . . .
H2 H 0.582978 0.375598 0.178705 0.013 Uiso 1 1 calc R U . . .
C9 C 0.4345(11) 0.2392(5) 0.1085(3) 0.0152(19) Uani 1 1 d . . . . .
C8 C 0.4073(12) 0.1840(5) 0.0670(4) 0.020(2) Uani 1 1 d . . . . .
H8 H 0.472073 0.183316 0.036859 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2812(11) 0.1309(5) 0.0724(4) 0.021(2) Uani 1 1 d . . . . .
H7 H 0.262958 0.091300 0.046156 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1784(11) 0.1337(5) 0.1157(4) 0.021(2) Uani 1 1 d . . . . .
H6 H 0.087884 0.098266 0.116515 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2075(11) 0.1866(5) 0.1566(3) 0.017(2) Uani 1 1 d . . . . .
H5 H 0.141862 0.187221 0.186505 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3377(11) 0.2400(5) 0.1526(3) 0.0148(19) Uani 1 1 d . . . . .
C10 C 0.6668(10) 0.3297(5) 0.0784(3) 0.0130(18) Uani 1 1 d . . . . .
C11 C 0.5647(11) 0.3457(5) 0.0223(3) 0.018(2) Uani 1 1 d . . . . .
H11A H 0.506470 0.298985 0.007702 0.021 Uiso 1 1 calc R U . . .
H11B H 0.476446 0.384648 0.026082 0.021 Uiso 1 1 calc R U . . .
C12 C 0.6868(12) 0.3737(5) -0.0170(3) 0.020(2) Uani 1 1 d . . . . .
H12 H 0.621334 0.383245 -0.053846 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8263(12) 0.3125(5) -0.0222(3) 0.020(2) Uani 1 1 d . . . . .
H13A H 0.771575 0.264579 -0.035867 0.025 Uiso 1 1 calc R U . . .
H13B H 0.903501 0.329573 -0.048590 0.025 Uiso 1 1 calc R U . . .
C14 C 0.9292(11) 0.2996(5) 0.0341(3) 0.020(2) Uani 1 1 d . . . . .
H14 H 1.019640 0.260730 0.030653 0.024 Uiso 1 1 calc R U . . .
C15 C 1.0135(11) 0.3723(5) 0.0561(3) 0.022(2) Uani 1 1 d . . . . .
H15A H 1.093412 0.390631 0.030892 0.026 Uiso 1 1 calc R U . . .
H15B H 1.079692 0.363017 0.092359 0.026 Uiso 1 1 calc R U . . .
C16 C 0.8746(11) 0.4325(5) 0.0613(4) 0.021(2) Uani 1 1 d . . . . .
H16 H 0.929907 0.480563 0.075865 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7514(11) 0.4037(5) 0.1009(3) 0.018(2) Uani 1 1 d . . . . .
H17A H 0.815465 0.394581 0.137546 0.022 Uiso 1 1 calc R U . . .
H17B H 0.662496 0.442306 0.104656 0.022 Uiso 1 1 calc R U . . .
C18 C 0.8076(11) 0.2701(5) 0.0740(3) 0.017(2) Uani 1 1 d . . . . .
H18A H 0.755387 0.221657 0.060402 0.021 Uiso 1 1 calc R U . . .
H18B H 0.872421 0.261121 0.110587 0.021 Uiso 1 1 calc R U . . .
C19 C 0.7716(12) 0.4475(5) 0.0054(3) 0.021(2) Uani 1 1 d . . . . .
H19A H 0.848319 0.467064 -0.020397 0.026 Uiso 1 1 calc R U . . .
H19B H 0.682823 0.486229 0.009130 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3112(10) 0.2702(5) 0.2896(3) 0.0155(19) Uani 1 1 d . . . . .
C21 C 0.3747(11) 0.1972(5) 0.2950(4) 0.020(2) Uani 1 1 d . . . . .
C22 C 0.3577(11) 0.1511(5) 0.3391(4) 0.022(2) Uani 1 1 d . . . . .
C23 C 0.2749(11) 0.1772(5) 0.3809(3) 0.022(2) Uani 1 1 d . . . . .
C24 C 0.2119(11) 0.2495(5) 0.3789(3) 0.020(2) Uani 1 1 d . . . . .
C25 C 0.2310(10) 0.2944(5) 0.3341(3) 0.0147(19) Uani 1 1 d . . . . .
C32 C 0.4271(11) 0.4068(5) 0.2607(3) 0.0149(19) Uani 1 1 d . . . . .
C26 C 0.3338(11) 0.4806(5) 0.2530(3) 0.0148(19) Uani 1 1 d . . . . .
C27 C 0.3002(11) 0.5261(5) 0.2968(4) 0.017(2) Uani 1 1 d . . . . .
C28 C 0.2164(11) 0.5945(5) 0.2893(4) 0.0176(19) Uani 1 1 d . . . . .
C29 C 0.1551(11) 0.6188(5) 0.2372(4) 0.018(2) Uani 1 1 d . . . . .
C30 C 0.1821(12) 0.5754(5) 0.1931(4) 0.021(2) Uani 1 1 d . . . . .
C31 C 0.2743(11) 0.5092(5) 0.2011(3) 0.0169(19) Uani 1 1 d . . . . .
C33 C 0.5908(11) 0.4049(5) 0.2845(3) 0.0151(19) Uani 1 1 d . . . . .
C34 C 0.6932(10) 0.3326(5) 0.2938(3) 0.0144(18) Uani 1 1 d . . . . .
H34A H 0.804061 0.339506 0.279344 0.017 Uiso 1 1 calc R U . . .
H34B H 0.630798 0.291471 0.272528 0.017 Uiso 1 1 calc R U . . .
C35 C 0.7279(13) 0.3082(6) 0.3532(4) 0.029(2) Uani 1 1 d . . . . .
H35A H 0.794516 0.261194 0.355716 0.044 Uiso 1 1 calc R U . . .
H35B H 0.792630 0.347894 0.374570 0.044 Uiso 1 1 calc R U . . .
H35C H 0.619069 0.299776 0.367742 0.044 Uiso 1 1 calc R U . . .
C36 C 0.6907(11) 0.4750(5) 0.3037(4) 0.020(2) Uani 1 1 d . . . . .
H36A H 0.609862 0.517582 0.305434 0.024 Uiso 1 1 calc R U . . .
H36B H 0.748553 0.466081 0.341234 0.024 Uiso 1 1 calc R U . . .
C37 C 0.8215(15) 0.4968(6) 0.2676(5) 0.045(3) Uani 1 1 d . . . . .
H37A H 0.881714 0.542458 0.282161 0.068 Uiso 1 1 calc R U . . .
H37B H 0.903848 0.455417 0.266346 0.068 Uiso 1 1 calc R U . . .
H37C H 0.765044 0.506960 0.230517 0.068 Uiso 1 1 calc R U . . .
B1 B 0.3231(12) 0.3306(5) 0.2388(4) 0.013(2) Uani 1 1 d . . . . .
C41 C -0.256(4) 0.461(2) 0.5329(15) 0.052(12) Uiso 0.5 1 d . . P A -1
C42 C -0.072(2) 0.4851(11) 0.5109(7) 0.024(4) Uiso 0.5 1 d . . P A -1
C43 C 0.011(4) 0.5445(18) 0.5352(13) 0.013(8) Uiso 0.5 1 d . . P A -1
C44 C 0.168(3) 0.5698(11) 0.5147(8) 0.028(5) Uiso 0.5 1 d . . P A -1
C45 C 0.211(3) 0.5354(13) 0.4687(10) 0.014(6) Uiso 0.5 1 d . . P A -1
C46 C 0.128(2) 0.4726(11) 0.4448(8) 0.026(5) Uiso 0.5 1 d . . P A -1
C47 C -0.034(5) 0.446(2) 0.4649(18) 0.043(15) Uiso 0.5 1 d . . P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 B1 1.916(10) . ?
F1 C21 1.359(10) . ?
F2 C22 1.348(10) . ?
F3 C23 1.355(9) . ?
F4 C24 1.337(9) . ?
F5 C25 1.346(9) . ?
F6 C27 1.340(10) . ?
F7 C28 1.351(9) . ?
F8 C29 1.346(10) . ?
F9 C30 1.341(10) . ?
F10 C31 1.352(9) . ?
N1 C2 1.335(10) . ?
N1 C9 1.408(11) . ?
N1 C10 1.484(10) . ?
N3 C2 1.335(10) . ?
N3 C4 1.379(10) . ?
N3 B1 1.578(11) . ?
C2 H2 0.9500 . ?
C9 C4 1.402(11) . ?
C9 C8 1.408(12) . ?
C8 C7 1.385(12) . ?
C8 H8 0.9500 . ?
C7 C6 1.417(12) . ?
C7 H7 0.9500 . ?
C6 C5 1.371(12) . ?
C6 H6 0.9500 . ?
C5 C4 1.405(12) . ?
C5 H5 0.9500 . ?
C10 C11 1.534(11) . ?
C10 C17 1.538(11) . ?
C10 C18 1.542(11) . ?
C11 C12 1.527(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C19 1.536(12) . ?
C12 C13 1.556(12) . ?
C12 H12 1.0000 . ?
C13 C14 1.532(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.514(12) . ?
C14 C18 1.543(11) . ?
C14 H14 1.0000 . ?
C15 C16 1.542(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C19 1.530(12) . ?
C16 C17 1.543(11) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.383(12) . ?
C20 C25 1.396(11) . ?
C20 B1 1.653(12) . ?
C21 C22 1.375(12) . ?
C22 C23 1.364(13) . ?
C23 C24 1.368(13) . ?
C24 C25 1.380(12) . ?
C32 C33 1.349(12) . ?
C32 C26 1.497(12) . ?
C32 B1 1.632(13) . ?
C26 C27 1.394(12) . ?
C26 C31 1.399(12) . ?
C27 C28 1.378(12) . ?
C28 C29 1.382(12) . ?
C29 C30 1.365(12) . ?
C30 C31 1.377(12) . ?
C33 C36 1.509(11) . ?
C33 C34 1.512(12) . ?
C34 C35 1.515(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.492(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.67(4) . ?
C42 C43 1.34(4) . ?
C42 C47 1.39(5) . ?
C43 C44 1.46(4) . ?
C44 C45 1.36(3) . ?
C45 C46 1.38(3) . ?
C46 C47 1.50(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C9 105.9(7) . . ?
C2 N1 C10 125.4(7) . . ?
C9 N1 C10 128.5(7) . . ?
C2 N3 C4 106.9(6) . . ?
C2 N3 B1 123.5(7) . . ?
C4 N3 B1 128.9(7) . . ?
N3 C2 N1 112.8(7) . . ?
N3 C2 H2 123.6 . . ?
N1 C2 H2 123.6 . . ?
C4 C9 N1 106.8(7) . . ?
C4 C9 C8 121.3(8) . . ?
N1 C9 C8 131.9(8) . . ?
C7 C8 C9 116.5(8) . . ?
C7 C8 H8 121.7 . . ?
C9 C8 H8 121.7 . . ?
C8 C7 C6 122.1(8) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C5 C6 C7 121.0(8) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C5 C4 117.7(8) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
N3 C4 C9 107.5(7) . . ?
N3 C4 C5 131.3(7) . . ?
C9 C4 C5 121.2(8) . . ?
N1 C10 C11 109.2(7) . . ?
N1 C10 C17 110.2(6) . . ?
C11 C10 C17 108.8(7) . . ?
N1 C10 C18 108.5(6) . . ?
C11 C10 C18 111.4(7) . . ?
C17 C10 C18 108.7(7) . . ?
C12 C11 C10 109.1(7) . . ?
C12 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C11 C12 C19 109.1(7) . . ?
C11 C12 C13 109.5(7) . . ?
C19 C12 C13 109.8(8) . . ?
C11 C12 H12 109.5 . . ?
C19 C12 H12 109.5 . . ?
C13 C12 H12 109.5 . . ?
C14 C13 C12 109.2(7) . . ?
C14 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C13 110.8(7) . . ?
C15 C14 C18 109.8(7) . . ?
C13 C14 C18 108.9(7) . . ?
C15 C14 H14 109.1 . . ?
C13 C14 H14 109.1 . . ?
C18 C14 H14 109.1 . . ?
C14 C15 C16 109.3(7) . . ?
C14 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C19 C16 C15 110.3(7) . . ?
C19 C16 C17 108.6(7) . . ?
C15 C16 C17 109.4(7) . . ?
C19 C16 H16 109.5 . . ?
C15 C16 H16 109.5 . . ?
C17 C16 H16 109.5 . . ?
C10 C17 C16 109.3(7) . . ?
C10 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C10 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C10 C18 C14 108.8(7) . . ?
C10 C18 H18A 109.9 . . ?
C14 C18 H18A 109.9 . . ?
C10 C18 H18B 109.9 . . ?
C14 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C16 C19 C12 109.4(7) . . ?
C16 C19 H19A 109.8 . . ?
C12 C19 H19A 109.8 . . ?
C16 C19 H19B 109.8 . . ?
C12 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C25 113.7(8) . . ?
C21 C20 B1 128.4(7) . . ?
C25 C20 B1 117.9(7) . . ?
F1 C21 C22 115.9(8) . . ?
F1 C21 C20 120.1(7) . . ?
C22 C21 C20 124.0(8) . . ?
F2 C22 C23 119.3(8) . . ?
F2 C22 C21 120.9(8) . . ?
C23 C22 C21 119.8(9) . . ?
F3 C23 C22 120.8(9) . . ?
F3 C23 C24 119.7(8) . . ?
C22 C23 C24 119.4(8) . . ?
F4 C24 C23 120.5(8) . . ?
F4 C24 C25 120.1(8) . . ?
C23 C24 C25 119.4(8) . . ?
F5 C25 C24 116.1(7) . . ?
F5 C25 C20 120.2(7) . . ?
C24 C25 C20 123.6(8) . . ?
C33 C32 C26 120.2(8) . . ?
C33 C32 B1 122.5(8) . . ?
C26 C32 B1 117.3(7) . . ?
C27 C26 C31 115.0(8) . . ?
C27 C26 C32 122.8(8) . . ?
C31 C26 C32 122.2(7) . . ?
F6 C27 C28 117.4(7) . . ?
F6 C27 C26 120.2(8) . . ?
C28 C27 C26 122.3(8) . . ?
F7 C28 C27 120.0(8) . . ?
F7 C28 C29 119.8(8) . . ?
C27 C28 C29 120.2(8) . . ?
F8 C29 C30 120.4(8) . . ?
F8 C29 C28 120.1(8) . . ?
C30 C29 C28 119.5(8) . . ?
F9 C30 C29 119.9(8) . . ?
F9 C30 C31 120.4(8) . . ?
C29 C30 C31 119.6(8) . . ?
F10 C31 C30 117.6(8) . . ?
F10 C31 C26 119.1(7) . . ?
C30 C31 C26 123.3(8) . . ?
C32 C33 C36 123.3(8) . . ?
C32 C33 C34 123.3(7) . . ?
C36 C33 C34 113.4(7) . . ?
C33 C34 C35 114.5(7) . . ?
C33 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C33 113.4(8) . . ?
C37 C36 H36A 108.9 . . ?
C33 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C33 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 B1 C32 109.9(6) . . ?
N3 B1 C20 116.2(7) . . ?
C32 B1 C20 110.8(7) . . ?
N3 B1 Cl1 103.2(6) . . ?
C32 B1 Cl1 112.4(6) . . ?
C20 B1 Cl1 103.9(6) . . ?
C43 C42 C47 128(3) . . ?
C43 C42 C41 117(2) . . ?
C47 C42 C41 115(3) . . ?
C42 C43 C44 118(2) . . ?
C45 C44 C43 117(2) . . ?
C44 C45 C46 124(2) . . ?
C45 C46 C47 119(2) . . ?
C42 C47 C46 113(3) . . ?

_refine_diff_density_max         0.618
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.142

