# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_AY06117_0m
_database_code_depnum_ccdc_archive 'CCDC 2386098'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         '2(C18 H7 B F10 N2)'
_chemical_formula_sum            'C36 H14 B2 F20 N4'
_chemical_formula_weight         904.156
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
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.113(2)
_cell_length_b                   9.814(3)
_cell_length_c                   11.106(3)
_cell_angle_alpha                70.870(12)
_cell_angle_beta                 85.776(13)
_cell_angle_gamma                84.188(13)
_cell_volume                     830.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2177
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.42
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      .
_exptl_crystal_F_000             448.512
_exptl_crystal_description       block
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 0.9878
_diffrn_reflns_Laue_measured_fraction_max 0.9878
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10844
_diffrn_reflns_point_group_measured_fraction_full 0.9878
_diffrn_reflns_point_group_measured_fraction_max 0.9878
_diffrn_reflns_theta_full        24.9906
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.94
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9878
_diffrn_measured_fraction_theta_max 0.9878
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -10
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1953
_reflns_number_total             2903
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4908
_refine_diff_density_min         -0.5109
_refine_diff_density_rms         0.1142
_refine_ls_d_res_high            0.8412
_refine_ls_d_res_low             10.4827
_refine_ls_goodness_of_fit_ref   0.9919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    13
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      0.9919
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1437
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Others
 Fixed Sof: H11b(0.5) H20b(0.5)
3.a Riding coordinates:
 N20(H20a)
3.b Secondary CH2 refined with riding coordinates:
 N11(H11a,H11b)
3.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C30(H30), C31(H31)
;
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
_atom_site_refinement_flags_occupancy
F1 F 0.0273(2) 0.65575(17) 0.97887(16) 0.0239(5) Uani 1.000000 . .
F2 F 0.3434(2) 0.86433(17) 1.34628(16) 0.0253(5) Uani 1.000000 . .
F3 F 0.6836(2) 0.73931(19) 0.93303(17) 0.0303(5) Uani 1.000000 . .
F4 F 0.4219(2) 0.66799(19) 1.56599(16) 0.0293(5) Uani 1.000000 . .
F5 F 0.0520(2) 0.52215(17) 1.24752(17) 0.0276(5) Uani 1.000000 . .
F6 F 0.2311(2) 0.54088(19) 0.82926(17) 0.0301(5) Uani 1.000000 . .
F7 F 0.3142(2) 0.39725(18) 1.63557(16) 0.0326(5) Uani 1.000000 . .
F8 F 0.5607(2) 0.58258(19) 0.80434(17) 0.0292(5) Uani 1.000000 . .
F9 F 0.4839(2) 0.84963(18) 1.08733(17) 0.0260(5) Uani 1.000000 . .
F10 F 0.1312(2) 0.32613(18) 1.47136(18) 0.0346(5) Uani 1.000000 . .
N11 N -0.0588(3) 0.8341(3) 1.1348(2) 0.0191(6) Uani 1.000000 . .
H11a H -0.1040(3) 0.7465(3) 1.1684(2) 0.0229(7) Uiso 1.000000 R .
H11b H -0.0897(3) 0.8769(3) 1.0518(2) 0.0229(7) Uiso 0.500000 R P
C12 C 0.4579(4) 0.6402(3) 0.8786(3) 0.0197(7) Uani 1.000000 . .
C13 C 0.2835(4) 0.7325(3) 1.3717(3) 0.0174(7) Uani 1.000000 . .
C14 C 0.2460(4) 0.7609(3) 1.0371(3) 0.0160(7) Uani 1.000000 . .
C15 C 0.2730(4) 0.4956(3) 1.5228(3) 0.0222(8) Uani 1.000000 . .
C16 C 0.1902(4) 0.6807(3) 0.9696(3) 0.0171(7) Uani 1.000000 . .
C17 C 0.5199(3) 0.7202(3) 0.9434(3) 0.0186(7) Uani 1.000000 . .
C18 C 0.4144(4) 0.7769(3) 1.0211(3) 0.0190(7) Uani 1.000000 . .
C19 C 0.1419(4) 0.5638(3) 1.3254(3) 0.0192(7) Uani 1.000000 . .
N20 N 0.1578(3) 0.9785(3) 1.1309(2) 0.0178(6) Uani 1.000000 . .
H20a H 0.2562(3) 0.9974(3) 1.1466(2) 0.0214(7) Uiso 1.000000 R .
C21 C -0.1082(4) 0.9275(3) 1.2111(3) 0.0184(7) Uani 1.000000 . .
C22 C 0.1822(4) 0.4603(3) 1.4405(3) 0.0219(7) Uani 1.000000 . .
C23 C 0.3259(4) 0.6322(3) 1.4885(3) 0.0220(7) Uani 1.000000 . .
C24 C 0.1896(3) 0.7046(3) 1.2856(3) 0.0173(7) Uani 1.000000 . .
C25 C 0.0115(4) 1.1018(3) 1.2826(3) 0.0247(8) Uani 1.000000 . .
H25 H 0.1018(4) 1.1558(3) 1.2837(3) 0.0297(10) Uiso 1.000000 R .
C26 C -0.2558(4) 0.9409(3) 1.2778(3) 0.0233(8) Uani 1.000000 . .
H26 H -0.3466(4) 0.8882(3) 1.2750(3) 0.0280(9) Uiso 1.000000 R .
C27 C 0.2921(4) 0.6205(3) 0.8911(3) 0.0197(7) Uani 1.000000 . .
B28 B 0.1377(4) 0.8156(4) 1.1432(3) 0.0190(8) Uani 1.000000 . .
C29 C 0.0218(4) 1.0098(3) 1.2107(3) 0.0194(7) Uani 1.000000 . .
C30 C -0.1350(4) 1.1131(4) 1.3535(3) 0.0302(9) Uani 1.000000 . .
H30 H -0.1450(4) 1.1746(4) 1.4047(3) 0.0363(10) Uiso 1.000000 R .
C31 C -0.2670(4) 1.0347(3) 1.3497(3) 0.0296(8) Uani 1.000000 . .
H31 H -0.3670(4) 1.0453(3) 1.3971(3) 0.0355(10) Uiso 1.000000 R .
H20b H 0.126(8) 1.042(7) 1.047(7) 0.04(2) Uiso 0.500000 . P


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
F1 C16 1.358(3) . ?
F2 C13 1.363(3) . ?
F3 C17 1.351(3) . ?
F4 C23 1.350(3) . ?
F5 C19 1.353(3) . ?
F6 C27 1.345(3) . ?
F7 C15 1.348(3) . ?
F8 C12 1.343(3) . ?
F9 C18 1.362(3) . ?
F10 C22 1.347(3) . ?
N11 H11a 0.9200 . ?
N11 H11b 0.9200 . ?
N11 C21 1.450(4) . ?
N11 B28 1.593(4) . ?
C12 C17 1.376(4) . ?
C12 C27 1.368(4) . ?
C13 C23 1.389(4) . ?
C13 C24 1.375(4) . ?
C14 C16 1.377(4) . ?
C14 C18 1.383(4) . ?
C14 B28 1.617(5) . ?
C15 C22 1.363(4) . ?
C15 C23 1.372(4) . ?
C16 C27 1.388(4) . ?
C17 C18 1.377(4) . ?
C19 C22 1.385(4) . ?
C19 C24 1.391(4) . ?
N20 H20a 0.8800 . ?
N20 B28 1.584(4) . ?
N20 C29 1.436(4) . ?
N20 H20b 0.97(7) . ?
C21 C26 1.379(4) . ?
C21 C29 1.391(4) . ?
C24 B28 1.656(4) . ?
C25 H25 0.9500 . ?
C25 C29 1.381(4) . ?
C25 C30 1.392(5) . ?
C26 H26 0.9500 . ?
C26 C31 1.395(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(5) . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H11b N11 H11a 109.2 . . ?
C21 N11 H11a 111.29(16) . . ?
C21 N11 H11b 111.29(14) . . ?
B28 N11 H11a 111.29(15) . . ?
B28 N11 H11b 111.29(16) . . ?
B28 N11 C21 102.4(2) . . ?
C17 C12 F8 119.6(3) . . ?
C27 C12 F8 121.1(3) . . ?
C27 C12 C17 119.3(3) . . ?
C23 C13 F2 114.8(3) . . ?
C24 C13 F2 121.1(2) . . ?
C24 C13 C23 124.1(3) . . ?
C18 C14 C16 114.4(3) . . ?
B28 C14 C16 125.4(3) . . ?
B28 C14 C18 119.6(3) . . ?
C22 C15 F7 120.8(3) . . ?
C23 C15 F7 119.9(3) . . ?
C23 C15 C22 119.3(3) . . ?
C14 C16 F1 120.0(3) . . ?
C27 C16 F1 116.4(3) . . ?
C27 C16 C14 123.6(3) . . ?
C12 C17 F3 120.0(3) . . ?
C18 C17 F3 120.7(3) . . ?
C18 C17 C12 119.3(3) . . ?
C14 C18 F9 119.3(3) . . ?
C17 C18 F9 116.8(3) . . ?
C17 C18 C14 123.9(3) . . ?
C22 C19 F5 116.6(3) . . ?
C24 C19 F5 119.1(2) . . ?
C24 C19 C22 124.3(3) . . ?
B28 N20 H20a 116.0 . . ?
C29 N20 H20a 116.15(16) . . ?
C29 N20 B28 102.5(2) . . ?
H20b N20 H20a 110(4) . . ?
H20b N20 B28 110(4) . . ?
H20b N20 C29 102(4) . . ?
C26 C21 N11 129.6(3) . . ?
C29 C21 N11 109.4(3) . . ?
C29 C21 C26 121.1(3) . . ?
C15 C22 F10 120.3(3) . . ?
C19 C22 F10 120.4(3) . . ?
C19 C22 C15 119.3(3) . . ?
C13 C23 F4 120.1(3) . . ?
C15 C23 F4 120.4(3) . . ?
C15 C23 C13 119.5(3) . . ?
C19 C24 C13 113.6(3) . . ?
B28 C24 C13 127.3(3) . . ?
B28 C24 C19 119.1(3) . . ?
C29 C25 H25 120.9(2) . . ?
C30 C25 H25 120.9(2) . . ?
C30 C25 C29 118.1(3) . . ?
H26 C26 C21 121.2(2) . . ?
C31 C26 C21 117.6(3) . . ?
C31 C26 H26 121.2(2) . . ?
C12 C27 F6 119.5(3) . . ?
C16 C27 F6 121.0(3) . . ?
C16 C27 C12 119.4(3) . . ?
C14 B28 N11 117.9(3) . . ?
N20 B28 N11 95.8(2) . . ?
N20 B28 C14 113.9(3) . . ?
C24 B28 N11 109.8(2) . . ?
C24 B28 C14 107.9(2) . . ?
C24 B28 N20 111.2(3) . . ?
C21 C29 N20 109.7(3) . . ?
C25 C29 N20 128.9(3) . . ?
C25 C29 C21 121.3(3) . . ?
H30 C30 C25 119.9(2) . . ?
C31 C30 C25 120.3(3) . . ?
C31 C30 H30 119.9(2) . . ?
C30 C31 C26 121.5(3) . . ?
H31 C31 C26 119.2(2) . . ?
H31 C31 C30 119.2(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
F1 C16 C14 C18 179.1(2) . . . . ?
F1 C16 C14 B28 7.7(3) . . . . ?
F1 C16 C27 F6 -0.6(3) . . . . ?
F1 C16 C27 C12 -179.3(2) . . . . ?
F2 C13 C23 F4 -1.1(3) . . . . ?
F2 C13 C23 C15 -179.5(3) . . . . ?
F2 C13 C24 C19 178.6(3) . . . . ?
F2 C13 C24 B28 1.5(4) . . . . ?
F3 C17 C12 F8 -0.6(3) . . . . ?
F3 C17 C12 C27 179.3(3) . . . . ?
F3 C17 C18 F9 -1.1(3) . . . . ?
F3 C17 C18 C14 -179.5(2) . . . . ?
F4 C23 C13 C24 178.6(3) . . . . ?
F4 C23 C15 F7 1.2(3) . . . . ?
F4 C23 C15 C22 -177.2(3) . . . . ?
F5 C19 C22 F10 -0.7(3) . . . . ?
F5 C19 C22 C15 179.8(3) . . . . ?
F5 C19 C24 C13 -178.5(3) . . . . ?
F5 C19 C24 B28 -1.1(3) . . . . ?
F6 C27 C12 F8 0.8(3) . . . . ?
F6 C27 C12 C17 -179.2(3) . . . . ?
F6 C27 C16 C14 178.8(2) . . . . ?
F7 C15 C22 F10 0.5(3) . . . . ?
F7 C15 C22 C19 -180.0(3) . . . . ?
F7 C15 C23 C13 179.6(3) . . . . ?
F8 C12 C17 C18 -178.9(3) . . . . ?
F8 C12 C27 C16 179.4(3) . . . . ?
F9 C18 C14 C16 -177.5(2) . . . . ?
F9 C18 C14 B28 -5.6(3) . . . . ?
F9 C18 C17 C12 177.1(2) . . . . ?
F10 C22 C15 C23 178.9(3) . . . . ?
F10 C22 C19 C24 -179.8(3) . . . . ?
N11 C21 C26 C31 176.6(3) . . . . ?
N11 C21 C29 N20 2.3(2) . . . . ?
N11 C21 C29 C25 -176.0(2) . . . . ?
N11 B28 C14 C16 -24.8(3) . . . . ?
N11 B28 C14 C18 164.2(3) . . . . ?
N11 B28 N20 C29 41.7(2) . . . . ?
N11 B28 C24 C13 -123.5(3) . . . . ?
N11 B28 C24 C19 59.5(3) . . . . ?
C12 C17 C18 C14 -1.3(3) . . . . ?
C12 C27 C16 C14 0.1(3) . . . . ?
C13 C23 C15 C22 1.2(4) . . . . ?
C13 C24 C19 C22 0.6(3) . . . . ?
C13 C24 B28 C14 106.8(3) . . . . ?
C13 C24 B28 N20 -18.8(3) . . . . ?
C14 B28 N20 C29 165.7(3) . . . . ?
C14 B28 C24 C19 -70.2(3) . . . . ?
C15 C22 C19 C24 0.6(4) . . . . ?
C19 C24 B28 N20 164.2(3) . . . . ?
N20 C29 C21 C26 -178.1(2) . . . . ?
N20 C29 C25 C30 -179.6(3) . . . . ?
C21 C26 C31 C30 0.5(3) . . . . ?
C21 C29 C25 C30 -1.7(3) . . . . ?
C25 C30 C31 C26 1.4(3) . . . . ?


_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_FIN_a
_database_code_depnum_ccdc_archive 'CCDC 2386103'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C32 H12 B2 F20 N2, C6 H4 F2'
_chemical_formula_sum            'C38 H16 B2 F22 N2'
_chemical_formula_weight         940.177
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
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.983(6)
_cell_length_b                   11.67(1)
_cell_length_c                   20.763(17)
_cell_angle_alpha                73.978(14)
_cell_angle_beta                 87.645(17)
_cell_angle_gamma                73.913(16)
_cell_volume                     1785(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4591
_cell_measurement_theta_max      26.12
_cell_measurement_temperature    149.91
_cell_measurement_theta_min      2.38
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             933.084
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_crystal_description       plate
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9906
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27061
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9906
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.02
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_ambient_temperature      149.91
_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_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4734
_reflns_number_total             7295
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4371
_refine_diff_density_min         -0.4750
_refine_diff_density_rms         0.1033
_refine_ls_d_res_high            0.7968
_refine_ls_d_res_low             19.9414
_refine_ls_goodness_of_fit_ref   1.0508
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     593
_refine_ls_number_reflns         7295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.0508
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+0.3742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.1007
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00T(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C011(H01a,H01b)
2.c Aromatic/amide H refined with riding coordinates:
 C015(H015), C018(H018), C01G(H01G), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01R(H01R), C01S(H01S)
;
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
F001 F 0.95300(14) 0.54058(12) 0.80212(6) 0.0246(3) Uani 1.000000 .
F002 F 0.42086(14) 0.60500(12) 0.91642(6) 0.0241(3) Uani 1.000000 .
F003 F 0.39114(14) 0.79110(12) 0.77986(6) 0.0246(3) Uani 1.000000 .
F004 F 0.28465(15) 0.32681(12) 0.87282(6) 0.0251(3) Uani 1.000000 .
F005 F 0.57719(15) 0.65285(12) 1.01232(6) 0.0251(3) Uani 1.000000 .
F006 F 0.92083(15) 0.65765(13) 1.00262(6) 0.0283(3) Uani 1.000000 .
F007 F 1.10392(14) 0.60082(13) 0.89625(7) 0.0309(4) Uani 1.000000 .
F008 F 0.67255(15) 0.11144(13) 0.73733(7) 0.0301(3) Uani 1.000000 .
F009 F 0.81517(15) 0.32335(13) 0.65574(6) 0.0299(3) Uani 1.000000 .
F00A F 0.41079(16) 0.99895(13) 0.68748(7) 0.0348(4) Uani 1.000000 .
F00B F 0.65611(17) -0.10353(13) 0.82094(7) 0.0366(4) Uani 1.000000 .
F00C F 0.79935(18) 0.55301(13) 0.66022(7) 0.0375(4) Uani 1.000000 .
F00D F 0.27607(17) 0.10940(14) 0.95699(7) 0.0370(4) Uani 1.000000 .
F00E F 0.20319(16) 0.38933(15) 0.68178(7) 0.0388(4) Uani 1.000000 .
F00F F 0.46188(18) -0.10858(13) 0.93289(8) 0.0405(4) Uani 1.000000 .
F00G F 0.61558(18) 0.98554(14) 0.57936(7) 0.0432(4) Uani 1.000000 .
F00H F 1.07214(17) 0.72629(14) 0.72714(7) 0.0409(4) Uani 1.000000 .
F00I F 0.80938(19) 0.75919(14) 0.56857(7) 0.0422(4) Uani 1.000000 .
F00J F 1.25129(19) 0.67555(14) 0.62268(7) 0.0442(4) Uani 1.000000 .
F00K F 0.77432(18) 0.32373(15) 0.52938(7) 0.0441(4) Uani 1.000000 .
F00L F 0.16837(19) 0.38196(19) 0.55562(8) 0.0645(6) Uani 1.000000 .
F00M F 0.4546(2) 0.35002(18) 0.47741(7) 0.0604(5) Uani 1.000000 .
N00N N 0.3941(2) 0.5391(2) 0.80657(10) 0.0170(4) Uani 1.000000 .
N00O N 0.3470(2) 0.48123(18) 0.75869(10) 0.0176(4) Uani 1.000000 .
C00P C 0.5933(2) 0.6016(2) 0.90906(11) 0.0167(5) Uani 1.000000 .
C00Q C 0.6782(2) 0.5724(2) 0.85353(10) 0.0150(5) Uani 1.000000 .
C00R C 0.8420(3) 0.6305(2) 0.95471(11) 0.0197(5) Uani 1.000000 .
C00S C 0.4978(3) 0.7788(2) 0.72712(11) 0.0197(5) Uani 1.000000 .
C00T C 0.6789(2) 0.3982(2) 0.78510(10) 0.0161(5) Uani 1.000000 .
H00T H 0.7721(2) 0.3979(2) 0.75289(10) 0.0194(6) Uiso 1.000000 R
C00U C 0.5923(2) 0.6596(2) 0.72517(11) 0.0185(5) Uani 1.000000 .
C00V C 0.6700(3) 0.6286(2) 0.95951(11) 0.0174(5) Uani 1.000000 .
C00W C 0.9334(2) 0.6024(2) 0.90054(11) 0.0195(5) Uani 1.000000 .
C00X C 0.8681(3) 0.1793(2) 0.85687(11) 0.0186(5) Uani 1.000000 .
C00Y C 0.3827(3) 0.2208(2) 0.85783(11) 0.0196(5) Uani 1.000000 .
C00Z C 0.5046(3) 0.8876(2) 0.68071(12) 0.0226(5) Uani 1.000000 .
C010 C 0.8527(3) 0.5732(2) 0.85264(11) 0.0181(5) Uani 1.000000 .
C011 C 0.7591(3) 0.3095(2) 0.85444(11) 0.0187(5) Uani 1.000000 .
H01a H 0.8312(3) 0.3491(2) 0.87229(11) 0.0224(6) Uiso 1.000000 R
H01b H 0.6641(3) 0.3026(2) 0.88457(11) 0.0224(6) Uiso 1.000000 R
C012 C 0.5097(3) 0.3635(2) 0.67482(11) 0.0214(5) Uani 1.000000 .
C013 C 0.6493(3) 0.3451(2) 0.63286(11) 0.0244(5) Uani 1.000000 .
C014 C 0.4819(2) 0.2318(2) 0.80086(11) 0.0181(5) Uani 1.000000 .
C015 C 0.8609(3) 0.0799(2) 0.91150(12) 0.0235(5) Uani 1.000000 .
H015 H 0.7847(3) 0.0937(2) 0.94541(12) 0.0282(6) Uiso 1.000000 R
C016 C 0.6960(3) 0.6602(2) 0.66922(11) 0.0226(5) Uani 1.000000 .
C017 C 0.5687(3) 0.1166(2) 0.79087(11) 0.0219(5) Uani 1.000000 .
C018 C 0.9868(3) 0.1558(2) 0.80752(12) 0.0237(5) Uani 1.000000 .
H018 H 0.9956(3) 0.2209(2) 0.77098(12) 0.0284(7) Uiso 1.000000 R
C019 C 0.5633(3) 0.0039(2) 0.83358(12) 0.0254(6) Uani 1.000000 .
C01A C 0.6089(3) 0.8807(2) 0.62634(12) 0.0272(6) Uani 1.000000 .
C01B C 0.3741(3) 0.1103(2) 0.90249(12) 0.0247(5) Uani 1.000000 .
C01C C 1.0816(3) 0.8234(2) 0.67352(12) 0.0253(6) Uani 1.000000 .
C01D C 0.7049(3) 0.7663(2) 0.62094(12) 0.0264(6) Uani 1.000000 .
C01E C 0.4672(3) 0.0006(2) 0.89011(12) 0.0267(6) Uani 1.000000 .
C01F C 1.1756(3) 0.7975(2) 0.62011(12) 0.0270(6) Uani 1.000000 .
C01G C 1.0922(3) 0.0362(2) 0.81228(12) 0.0276(6) Uani 1.000000 .
H01G H 1.1706(3) 0.0223(2) 0.77903(12) 0.0332(7) Uiso 1.000000 R
C01H C 0.3505(3) 0.3749(2) 0.64466(12) 0.0285(6) Uani 1.000000 .
C01I C 0.6330(3) 0.3414(2) 0.56739(12) 0.0318(6) Uani 1.000000 .
C01J C 0.9656(3) -0.0397(2) 0.91636(13) 0.0302(6) Uani 1.000000 .
H01J H 0.9584(3) -0.1048(2) 0.95317(13) 0.0362(7) Uiso 1.000000 R
C01K C 1.0807(3) -0.0618(2) 0.86628(13) 0.0319(6) Uani 1.000000 .
H01K H 1.1494(3) -0.1418(2) 0.86903(13) 0.0383(7) Uiso 1.000000 R
C01L C 1.1958(3) 0.8897(3) 0.56589(13) 0.0385(7) Uani 1.000000 .
H01L H 1.2589(3) 0.8715(3) 0.52959(13) 0.0462(8) Uiso 1.000000 R
C01M C 1.0039(3) 0.9428(3) 0.67468(14) 0.0377(7) Uani 1.000000 .
H01M H 0.9395(3) 0.9600(3) 0.71092(14) 0.0452(8) Uiso 1.000000 R
C01N C 0.4716(3) 0.3539(3) 0.54098(12) 0.0394(7) Uani 1.000000 .
C01O C 0.3275(3) 0.3707(3) 0.58032(13) 0.0414(7) Uani 1.000000 .
B01P B 0.5195(3) 0.3597(2) 0.75438(13) 0.0179(6) Uani 1.000000 .
B01Q B 0.5993(3) 0.5399(2) 0.79108(12) 0.0166(6) Uani 1.000000 .
C01R C 1.0239(4) 1.0375(3) 0.62016(15) 0.0471(8) Uani 1.000000 .
H01R H 0.9724(4) 1.1196(3) 0.61964(15) 0.0565(9) Uiso 1.000000 R
C01S C 1.1196(4) 1.0109(3) 0.56665(14) 0.0472(8) Uani 1.000000 .
H01S H 1.1330(4) 1.0755(3) 0.53065(14) 0.0567(9) Uiso 1.000000 R
H00c H 0.243(3) 0.462(2) 0.7694(11) 0.030(7) Uiso 1.000000 .
H00a H 0.385(3) 0.492(2) 0.8492(13) 0.030(7) Uiso 1.000000 .
H00d H 0.327(3) 0.546(2) 0.7154(12) 0.030(7) Uiso 1.000000 .
H00b H 0.313(3) 0.617(3) 0.8029(12) 0.037(7) Uiso 1.000000 .


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
F001 C010 1.367(2) . ?
F002 C00P 1.370(2) . ?
F003 C00S 1.374(3) . ?
F004 C00Y 1.376(3) . ?
F005 C00V 1.349(2) . ?
F006 C00R 1.350(2) . ?
F007 C00W 1.356(2) . ?
F008 C017 1.364(3) . ?
F009 C013 1.357(3) . ?
F00A C00Z 1.350(3) . ?
F00B C019 1.357(3) . ?
F00C C016 1.351(3) . ?
F00D C01B 1.349(3) . ?
F00E C01H 1.376(3) . ?
F00F C01E 1.348(3) . ?
F00G C01A 1.350(3) . ?
F00H C01C 1.369(3) . ?
F00I C01D 1.350(3) . ?
F00J C01F 1.370(3) . ?
F00K C01I 1.351(3) . ?
F00L C01O 1.348(3) . ?
F00M C01N 1.347(3) . ?
N00N N00O 1.458(3) . ?
N00N B01Q 1.659(3) . ?
N00N H00a 0.91(2) . ?
N00N H00b 0.94(3) . ?
N00O B01P 1.701(3) . ?
N00O H00c 0.92(2) . ?
N00O H00d 0.99(2) . ?
C00P C00Q 1.389(3) . ?
C00P C00V 1.383(3) . ?
C00Q C010 1.395(3) . ?
C00Q B01Q 1.641(3) . ?
C00R C00V 1.378(3) . ?
C00R C00W 1.381(3) . ?
C00S C00U 1.397(3) . ?
C00S C00Z 1.379(3) . ?
C00T H00T 0.9800 . ?
C00T C011 1.562(3) . ?
C00T B01P 1.664(3) . ?
C00T B01Q 1.637(4) . ?
C00U C016 1.399(3) . ?
C00U B01Q 1.654(3) . ?
C00W C010 1.372(3) . ?
C00X C011 1.515(3) . ?
C00X C015 1.393(3) . ?
C00X C018 1.398(3) . ?
C00Y C014 1.392(3) . ?
C00Y C01B 1.382(3) . ?
C00Z C01A 1.382(3) . ?
C011 H01a 0.9700 . ?
C011 H01b 0.9700 . ?
C012 C013 1.392(3) . ?
C012 C01H 1.397(3) . ?
C012 B01P 1.645(4) . ?
C013 C01I 1.385(3) . ?
C014 C017 1.398(3) . ?
C014 B01P 1.637(4) . ?
C015 H015 0.9300 . ?
C015 C01J 1.392(3) . ?
C016 C01D 1.379(3) . ?
C017 C019 1.380(3) . ?
C018 H018 0.9300 . ?
C018 C01G 1.395(3) . ?
C019 C01E 1.373(3) . ?
C01A C01D 1.375(4) . ?
C01B C01E 1.377(3) . ?
C01C C01F 1.369(3) . ?
C01C C01M 1.365(4) . ?
C01F C01L 1.366(4) . ?
C01G H01G 0.9300 . ?
C01G C01K 1.384(4) . ?
C01H C01O 1.372(4) . ?
C01I C01N 1.376(4) . ?
C01J H01J 0.9300 . ?
C01J C01K 1.389(3) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01S 1.380(4) . ?
C01M H01M 0.9300 . ?
C01M C01R 1.386(4) . ?
C01N C01O 1.384(4) . ?
C01R H01R 0.9300 . ?
C01R C01S 1.380(4) . ?
C01S H01S 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B01Q N00N N00O 104.72(16) . . ?
H00a N00N N00O 109.4(15) . . ?
H00a N00N B01Q 110.9(14) . . ?
H00b N00N N00O 110.2(15) . . ?
H00b N00N B01Q 116.3(14) . . ?
H00b N00N H00a 105(2) . . ?
B01P N00O N00N 108.07(15) . . ?
H00c N00O N00N 110.5(14) . . ?
H00c N00O B01P 115.3(15) . . ?
H00d N00O N00N 105.0(14) . . ?
H00d N00O B01P 110.3(13) . . ?
H00d N00O H00c 107.2(19) . . ?
C00Q C00P F002 119.72(18) . . ?
C00V C00P F002 115.47(17) . . ?
C00V C00P C00Q 124.81(18) . . ?
C010 C00Q C00P 113.25(19) . . ?
B01Q C00Q C00P 128.58(17) . . ?
B01Q C00Q C010 118.17(18) . . ?
C00V C00R F006 120.60(19) . . ?
C00W C00R F006 120.42(18) . . ?
C00W C00R C00V 119.0(2) . . ?
C00U C00S F003 118.5(2) . . ?
C00Z C00S F003 116.1(2) . . ?
C00Z C00S C00U 125.4(2) . . ?
C011 C00T H00T 108.30(10) . . ?
B01P C00T H00T 108.30(11) . . ?
B01P C00T C011 114.34(18) . . ?
B01Q C00T H00T 108.30(11) . . ?
B01Q C00T C011 110.07(17) . . ?
B01Q C00T B01P 107.37(16) . . ?
C016 C00U C00S 112.7(2) . . ?
B01Q C00U C00S 119.82(19) . . ?
B01Q C00U C016 126.6(2) . . ?
C00P C00V F005 120.24(17) . . ?
C00R C00V F005 120.86(19) . . ?
C00R C00V C00P 118.89(19) . . ?
C00R C00W F007 119.44(19) . . ?
C010 C00W F007 120.61(19) . . ?
C010 C00W C00R 119.93(18) . . ?
C015 C00X C011 120.23(19) . . ?
C018 C00X C011 121.8(2) . . ?
C018 C00X C015 117.9(2) . . ?
C014 C00Y F004 119.06(19) . . ?
C01B C00Y F004 115.59(19) . . ?
C01B C00Y C014 125.3(2) . . ?
C00S C00Z F00A 121.2(2) . . ?
C01A C00Z F00A 120.2(2) . . ?
C01A C00Z C00S 118.6(2) . . ?
C00Q C010 F001 119.00(19) . . ?
C00W C010 F001 116.88(17) . . ?
C00W C010 C00Q 124.10(19) . . ?
C00X C011 C00T 118.19(18) . . ?
H01a C011 C00T 107.76(11) . . ?
H01a C011 C00X 107.76(11) . . ?
H01b C011 C00T 107.76(10) . . ?
H01b C011 C00X 107.76(12) . . ?
H01b C011 H01a 107.1 . . ?
C01H C012 C013 113.0(2) . . ?
B01P C012 C013 126.90(19) . . ?
B01P C012 C01H 119.79(19) . . ?
C012 C013 F009 120.76(19) . . ?
C01I C013 F009 115.22(19) . . ?
C01I C013 C012 123.9(2) . . ?
C017 C014 C00Y 112.5(2) . . ?
B01P C014 C00Y 126.0(2) . . ?
B01P C014 C017 121.05(19) . . ?
H015 C015 C00X 119.34(13) . . ?
C01J C015 C00X 121.3(2) . . ?
C01J C015 H015 119.34(15) . . ?
C00U C016 F00C 120.6(2) . . ?
C01D C016 F00C 115.36(19) . . ?
C01D C016 C00U 124.0(2) . . ?
C014 C017 F008 119.7(2) . . ?
C019 C017 F008 115.9(2) . . ?
C019 C017 C014 124.4(2) . . ?
H018 C018 C00X 119.50(14) . . ?
C01G C018 C00X 121.0(2) . . ?
C01G C018 H018 119.50(14) . . ?
C017 C019 F00B 120.3(2) . . ?
C01E C019 F00B 119.9(2) . . ?
C01E C019 C017 119.7(2) . . ?
C00Z C01A F00G 120.0(2) . . ?
C01D C01A F00G 120.8(2) . . ?
C01D C01A C00Z 119.2(2) . . ?
C00Y C01B F00D 120.9(2) . . ?
C01E C01B F00D 120.4(2) . . ?
C01E C01B C00Y 118.7(2) . . ?
C01F C01C F00H 118.2(2) . . ?
C01M C01C F00H 120.5(2) . . ?
C01M C01C C01F 121.3(2) . . ?
C016 C01D F00I 120.5(2) . . ?
C01A C01D F00I 119.4(2) . . ?
C01A C01D C016 120.1(2) . . ?
C019 C01E F00F 120.7(2) . . ?
C01B C01E F00F 120.0(2) . . ?
C01B C01E C019 119.3(2) . . ?
C01C C01F F00J 118.1(2) . . ?
C01L C01F F00J 120.4(2) . . ?
C01L C01F C01C 121.4(2) . . ?
H01G C01G C018 119.86(14) . . ?
C01K C01G C018 120.3(2) . . ?
C01K C01G H01G 119.86(14) . . ?
C012 C01H F00E 118.6(2) . . ?
C01O C01H F00E 116.0(2) . . ?
C01O C01H C012 125.3(2) . . ?
C013 C01I F00K 120.8(2) . . ?
C01N C01I F00K 119.5(2) . . ?
C01N C01I C013 119.7(2) . . ?
H01J C01J C015 119.96(15) . . ?
C01K C01J C015 120.1(2) . . ?
C01K C01J H01J 119.96(15) . . ?
C01J C01K C01G 119.4(2) . . ?
H01K C01K C01G 120.28(14) . . ?
H01K C01K C01J 120.28(15) . . ?
H01L C01L C01F 121.04(16) . . ?
C01S C01L C01F 117.9(3) . . ?
C01S C01L H01L 121.04(17) . . ?
H01M C01M C01C 121.05(16) . . ?
C01R C01M C01C 117.9(3) . . ?
C01R C01M H01M 121.05(17) . . ?
C01I C01N F00M 120.1(2) . . ?
C01O C01N F00M 120.6(2) . . ?
C01O C01N C01I 119.3(2) . . ?
C01H C01O F00L 121.1(2) . . ?
C01N C01O F00L 120.3(2) . . ?
C01N C01O C01H 118.7(2) . . ?
C00T B01P N00O 100.19(16) . . ?
C012 B01P N00O 101.90(17) . . ?
C012 B01P C00T 121.09(18) . . ?
C014 B01P N00O 108.43(16) . . ?
C014 B01P C00T 113.85(18) . . ?
C014 B01P C012 109.48(18) . . ?
C00Q B01Q N00N 108.01(16) . . ?
C00T B01Q N00N 99.44(17) . . ?
C00T B01Q C00Q 116.15(18) . . ?
C00U B01Q N00N 106.47(17) . . ?
C00U B01Q C00Q 105.46(17) . . ?
C00U B01Q C00T 120.24(18) . . ?
H01R C01R C01M 119.70(17) . . ?
C01S C01R C01M 120.6(3) . . ?
C01S C01R H01R 119.70(18) . . ?
C01R C01S C01L 120.8(3) . . ?
H01S C01S C01L 119.60(17) . . ?
H01S C01S C01R 119.60(18) . . ?

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
F001 C010 C00Q C00P 177.08(19) . . . . ?
F001 C010 C00Q B01Q -3.5(2) . . . . ?
F001 C010 C00W F007 1.3(2) . . . . ?
F001 C010 C00W C00R -176.91(19) . . . . ?
F002 C00P C00Q C010 179.6(2) . . . . ?
F002 C00P C00Q B01Q 0.3(3) . . . . ?
F002 C00P C00V F005 1.7(2) . . . . ?
F002 C00P C00V C00R -178.18(18) . . . . ?
F003 C00S C00U C016 -179.72(19) . . . . ?
F003 C00S C00U B01Q -9.9(2) . . . . ?
F003 C00S C00Z F00A -0.0(2) . . . . ?
F003 C00S C00Z C01A -179.56(18) . . . . ?
F004 C00Y C014 C017 -177.68(18) . . . . ?
F004 C00Y C014 B01P 10.2(2) . . . . ?
F004 C00Y C01B F00D -0.5(2) . . . . ?
F004 C00Y C01B C01E 179.17(18) . . . . ?
F005 C00V C00P C00Q -178.37(19) . . . . ?
F005 C00V C00R F006 -0.5(2) . . . . ?
F005 C00V C00R C00W 178.6(2) . . . . ?
F006 C00R C00V C00P 179.3(2) . . . . ?
F006 C00R C00W F007 0.8(2) . . . . ?
F006 C00R C00W C010 179.1(2) . . . . ?
F007 C00W C00R C00V -178.3(2) . . . . ?
F007 C00W C010 C00Q 179.82(19) . . . . ?
F008 C017 C014 C00Y -179.55(19) . . . . ?
F008 C017 C014 B01P -6.9(2) . . . . ?
F008 C017 C019 F00B -0.7(2) . . . . ?
F008 C017 C019 C01E 177.56(18) . . . . ?
F009 C013 C012 C01H -175.2(2) . . . . ?
F009 C013 C012 B01P -1.2(3) . . . . ?
F009 C013 C01I F00K -3.4(2) . . . . ?
F009 C013 C01I C01N 175.6(2) . . . . ?
F00A C00Z C00S C00U -178.70(18) . . . . ?
F00A C00Z C01A F00G -0.8(2) . . . . ?
F00A C00Z C01A C01D 179.2(2) . . . . ?
F00B C019 C017 C014 -177.99(18) . . . . ?
F00B C019 C01E F00F -1.0(2) . . . . ?
F00B C019 C01E C01B 179.8(2) . . . . ?
F00C C016 C00U C00S 178.4(2) . . . . ?
F00C C016 C00U B01Q 9.4(3) . . . . ?
F00C C016 C01D F00I 1.0(2) . . . . ?
F00C C016 C01D C01A -178.10(19) . . . . ?
F00D C01B C00Y C014 178.91(18) . . . . ?
F00D C01B C01E F00F -0.6(2) . . . . ?
F00D C01B C01E C019 178.7(2) . . . . ?
F00E C01H C012 C013 177.9(2) . . . . ?
F00E C01H C012 B01P 3.4(3) . . . . ?
F00E C01H C01O F00L 0.9(3) . . . . ?
F00E C01H C01O C01N -178.8(2) . . . . ?
F00F C01E C019 C017 -179.2(2) . . . . ?
F00F C01E C01B C00Y 179.8(2) . . . . ?
F00G C01A C00Z C00S 178.7(2) . . . . ?
F00G C01A C01D F00I 1.2(2) . . . . ?
F00G C01A C01D C016 -179.7(2) . . . . ?
F00H C01C C01F F00J 1.5(2) . . . . ?
F00H C01C C01F C01L -177.7(2) . . . . ?
F00H C01C C01M C01R 177.4(2) . . . . ?
F00I C01D C016 C00U 179.52(19) . . . . ?
F00I C01D C01A C00Z -178.8(2) . . . . ?
F00J C01F C01C C01M 179.4(2) . . . . ?
F00J C01F C01L C01S -178.7(2) . . . . ?
F00K C01I C013 C012 179.7(2) . . . . ?
F00K C01I C01N F00M -0.8(3) . . . . ?
F00K C01I C01N C01O 179.4(3) . . . . ?
F00L C01O C01H C012 179.7(2) . . . . ?
F00L C01O C01N F00M 0.8(3) . . . . ?
F00L C01O C01N C01I -179.4(3) . . . . ?
F00M C01N C01I C013 -179.8(3) . . . . ?
F00M C01N C01O C01H -179.5(3) . . . . ?
N00N B01Q C00Q C00P -3.3(2) . . . . ?
N00N B01Q C00Q C010 177.44(17) . . . . ?
N00N B01Q C00T C011 -93.49(16) . . . . ?
N00N B01Q C00T B01P 31.56(18) . . . . ?
N00N B01Q C00U C00S 57.3(2) . . . . ?
N00N B01Q C00U C016 -134.48(17) . . . . ?
N00O B01P C00T C011 112.77(16) . . . . ?
N00O B01P C00T B01Q -9.66(18) . . . . ?
N00O B01P C012 C013 138.94(17) . . . . ?
N00O B01P C012 C01H -47.4(2) . . . . ?
N00O B01P C014 C00Y -29.4(2) . . . . ?
N00O B01P C014 C017 159.10(16) . . . . ?
C00P C00Q C010 C00W -1.4(2) . . . . ?
C00P C00Q B01Q C00T -113.9(2) . . . . ?
C00P C00Q B01Q C00U 110.2(2) . . . . ?
C00P C00V C00R C00W -1.6(3) . . . . ?
C00Q C010 C00W C00R 1.6(3) . . . . ?
C00Q B01Q C00T C011 22.03(19) . . . . ?
C00Q B01Q C00T B01P 147.07(18) . . . . ?
C00Q B01Q C00U C00S -57.32(18) . . . . ?
C00Q B01Q C00U C016 110.92(18) . . . . ?
C00S C00U C016 C01D -0.0(2) . . . . ?
C00S C00U B01Q C00T 169.01(18) . . . . ?
C00S C00Z C01A C01D -1.3(2) . . . . ?
C00T C011 C00X C015 -143.49(19) . . . . ?
C00T C011 C00X C018 41.0(2) . . . . ?
C00T B01P C012 C013 29.2(3) . . . . ?
C00T B01P C012 C01H -157.2(2) . . . . ?
C00T B01P C014 C00Y 81.2(2) . . . . ?
C00T B01P C014 C017 -90.3(2) . . . . ?
C00T B01Q C00U C016 -22.7(2) . . . . ?
C00U C016 C01D C01A 0.4(3) . . . . ?
C00X C015 C01J C01K 0.3(3) . . . . ?
C00X C018 C01G C01K 0.1(2) . . . . ?
C00Y C014 C017 C019 -2.3(2) . . . . ?
C00Y C014 B01P C012 -139.7(2) . . . . ?
C00Y C01B C01E C019 -0.9(2) . . . . ?
C00Z C01A C01D C016 0.3(3) . . . . ?
C012 C013 C01I C01N -1.3(3) . . . . ?
C012 C01H C01O C01N -0.0(3) . . . . ?
C012 B01P C014 C017 48.7(2) . . . . ?
C013 C01I C01N C01O 0.3(3) . . . . ?
C014 C017 C019 C01E 0.2(3) . . . . ?
C015 C01J C01K C01G 1.0(3) . . . . ?
C017 C019 C01E C01B 1.5(3) . . . . ?
C018 C01G C01K C01J -1.2(3) . . . . ?
C01C C01F C01L C01S 0.6(3) . . . . ?
C01C C01M C01R C01S 0.0(3) . . . . ?
C01F C01L C01S C01R -1.0(3) . . . . ?
C01H C01O C01N C01I 0.3(3) . . . . ?
C01L C01S C01R C01M 0.7(3) . . . . ?


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2386100'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C29 H19 B2 F15 N2 Si, C7 H8'
_chemical_formula_sum            'C36 H27 B2 F15 N2 Si'
_chemical_formula_weight         822.339
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
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.08275 0.07119 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.869(3)
_cell_length_b                   10.5026(18)
_cell_length_c                   21.376(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.300(6)
_cell_angle_gamma                90
_cell_volume                     3541.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3428
_cell_measurement_temperature    149.91
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.57
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1665.965
_diffrn_reflns_av_R_equivalents  0.1287
_diffrn_reflns_av_unetI/netI     0.2019
_diffrn_reflns_Laue_measured_fraction_full 0.9965
_diffrn_reflns_Laue_measured_fraction_max 0.9965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24442
_diffrn_reflns_point_group_measured_fraction_full 0.9965
_diffrn_reflns_point_group_measured_fraction_max 0.9965
_diffrn_reflns_theta_full        24.9972
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_diffrn_ambient_temperature      149.91
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4179
_reflns_number_total             6223
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.6907
_refine_diff_density_min         -0.6488
_refine_diff_density_rms         0.1667
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             15.7732
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0870
_refine_ls_restrained_S_all      0.9993
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1104P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2494
_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:
 C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C29(H29), C32(H32), C37(H37), C46(H46), C49(H49), C50(H50),
 C53(H53), C54(H54)
2.d Idealised Me refined as rotating group:
 C44(H44a,H44b,H44c), C48(H48a,H48b,H48c), C51(H51a,H51b,H51c), C55(H55a,H55b,
 H55c)
;
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
Si1 Si 0.24883(8) 0.50790(11) 0.48322(6) 0.0249(4) Uani 1.000000 .
F1 F 0.45219(15) 0.0194(2) 0.66421(12) 0.0294(6) Uani 1.000000 .
F2 F 0.49456(16) 0.4665(2) 0.67063(13) 0.0325(7) Uani 1.000000 .
F3 F 0.27345(16) 0.2819(3) 0.37926(11) 0.0328(7) Uani 1.000000 .
F4 F 0.39089(18) 0.3044(2) 0.30076(11) 0.0355(7) Uani 1.000000 .
F5 F 0.48605(15) 0.1397(3) 0.53833(11) 0.0341(7) Uani 1.000000 .
F6 F 0.1723(2) -0.1587(3) 0.38880(14) 0.0459(8) Uani 1.000000 .
F7 F 0.61036(17) -0.0135(2) 0.71964(13) 0.0368(7) Uani 1.000000 .
F8 F 0.59958(16) 0.1619(3) 0.45864(13) 0.0395(7) Uani 1.000000 .
F9 F 0.30215(17) -0.0236(2) 0.44300(13) 0.0370(7) Uani 1.000000 .
N10 N 0.3329(2) 0.1532(3) 0.58101(15) 0.0162(7) Uani 1.000000 .
F11 F 0.71150(16) 0.1918(3) 0.75052(14) 0.0416(8) Uani 1.000000 .
F12 F 0.55756(18) 0.2524(3) 0.34019(12) 0.0387(7) Uani 1.000000 .
F13 F 0.65101(16) 0.4306(3) 0.72532(13) 0.0375(7) Uani 1.000000 .
N14 N 0.3027(2) 0.2733(3) 0.67653(17) 0.0203(8) Uani 1.000000 .
F15 F 0.10692(16) 0.2708(3) 0.51582(13) 0.0374(7) Uani 1.000000 .
F16 F -0.01922(17) 0.1382(3) 0.45893(15) 0.0478(8) Uani 1.000000 .
F17 F 0.00954(19) -0.0799(3) 0.39573(15) 0.0537(9) Uani 1.000000 .
C18 C 0.4997(3) 0.1255(4) 0.67824(18) 0.0198(9) Uani 1.000000 .
C19 C 0.4652(2) 0.2440(4) 0.66254(18) 0.0184(9) Uani 1.000000 .
C20 C 0.3590(3) 0.3937(4) 0.58090(19) 0.0212(9) Uani 1.000000 .
H20a H 0.4088(3) 0.4068(4) 0.55741(19) 0.0255(11) Uiso 1.000000 R
H20b H 0.3509(3) 0.4708(4) 0.60621(19) 0.0255(11) Uiso 1.000000 R
C21 C 0.3542(3) 0.2541(4) 0.40271(19) 0.0228(10) Uani 1.000000 .
C22 C 0.2133(3) 0.1361(4) 0.48085(18) 0.0210(9) Uani 1.000000 .
C23 C 0.2727(2) 0.0872(4) 0.61683(18) 0.0172(9) Uani 1.000000 .
C24 C 0.2777(3) 0.3651(4) 0.53473(19) 0.0216(9) Uani 1.000000 .
H24 H 0.2310(3) 0.3577(4) 0.56230(19) 0.0259(11) Uiso 1.000000 R
C25 C 0.3721(3) 0.2166(4) 0.46541(18) 0.0203(9) Uani 1.000000 .
C26 C 0.5189(3) 0.1966(4) 0.4397(2) 0.0258(10) Uani 1.000000 .
C27 C 0.2024(3) 0.1053(4) 0.7110(2) 0.0250(10) Uani 1.000000 .
H27 H 0.1905(3) 0.1525(4) 0.7469(2) 0.0301(12) Uiso 1.000000 R
C28 C 0.2560(2) 0.1528(4) 0.66985(18) 0.0181(9) Uani 1.000000 .
C29 C 0.2375(3) -0.0314(4) 0.6042(2) 0.0229(10) Uani 1.000000 .
H29 H 0.2496(3) -0.0780(4) 0.5682(2) 0.0274(11) Uiso 1.000000 R
C30 C 0.6019(3) 0.3302(4) 0.7091(2) 0.0244(10) Uani 1.000000 .
C31 C 0.4570(3) 0.1856(4) 0.48026(18) 0.0227(10) Uani 1.000000 .
C32 C 0.1840(3) -0.0812(4) 0.6453(2) 0.0289(11) Uani 1.000000 .
H32 H 0.1589(3) -0.1625(4) 0.6372(2) 0.0347(13) Uiso 1.000000 R
C33 C 0.4139(3) 0.2666(4) 0.36042(19) 0.0256(10) Uani 1.000000 .
C34 C 0.5804(3) 0.1060(4) 0.70614(19) 0.0224(9) Uani 1.000000 .
C35 C 0.1286(3) 0.1671(4) 0.4832(2) 0.0271(10) Uani 1.000000 .
C36 C 0.4977(3) 0.2393(4) 0.37946(19) 0.0264(10) Uani 1.000000 .
C37 C 0.1667(3) -0.0134(4) 0.6982(2) 0.0295(11) Uani 1.000000 .
H37 H 0.1300(3) -0.0488(4) 0.7258(2) 0.0354(13) Uiso 1.000000 R
C38 C 0.5200(3) 0.3450(4) 0.68030(19) 0.0222(9) Uani 1.000000 .
B39 B 0.3718(3) 0.2708(5) 0.6250(2) 0.0187(10) Uani 1.000000 .
C40 C 0.1568(3) -0.0499(4) 0.4193(2) 0.0315(11) Uani 1.000000 .
C41 C 0.2228(3) 0.0227(4) 0.4476(2) 0.0261(10) Uani 1.000000 .
B42 B 0.2946(3) 0.2194(4) 0.5122(2) 0.0189(10) Uani 1.000000 .
C43 C 0.6323(3) 0.2087(5) 0.7221(2) 0.0257(10) Uani 1.000000 .
C44 C 0.2207(3) 0.6396(4) 0.5368(2) 0.0347(12) Uani 1.000000 .
H44a H 0.1710(12) 0.6147(13) 0.5574(11) 0.0520(17) Uiso 1.000000 GR
H44b H 0.2687(8) 0.656(2) 0.5689(9) 0.0520(17) Uiso 1.000000 GR
H44c H 0.2079(19) 0.7173(9) 0.5122(3) 0.0520(17) Uiso 1.000000 GR
C45 C 0.0753(3) -0.0120(5) 0.4229(2) 0.0371(12) Uani 1.000000 .
C46 C 0.1103(3) 0.3660(4) 0.7810(2) 0.0334(12) Uani 1.000000 .
H46 H 0.1193(3) 0.3426(4) 0.8242(2) 0.0401(14) Uiso 1.000000 R
C47 C 0.0431(3) 0.3124(4) 0.7426(3) 0.0368(12) Uani 1.000000 .
C48 C 0.1527(4) 0.4884(5) 0.4238(3) 0.0482(15) Uani 1.000000 .
H48a H 0.1617(10) 0.417(2) 0.3958(11) 0.072(2) Uiso 1.000000 GR
H48b H 0.1028(6) 0.471(4) 0.4458(3) 0.072(2) Uiso 1.000000 GR
H48c H 0.1436(14) 0.5666(14) 0.3990(12) 0.072(2) Uiso 1.000000 GR
C49 C 0.1649(3) 0.4539(5) 0.7573(2) 0.0333(11) Uani 1.000000 .
H49 H 0.2103(3) 0.4903(5) 0.7841(2) 0.0400(14) Uiso 1.000000 R
C50 C 0.1523(3) 0.4872(5) 0.6945(2) 0.0339(11) Uani 1.000000 .
H50 H 0.1891(3) 0.5472(5) 0.6782(2) 0.0406(14) Uiso 1.000000 R
C51 C 0.3404(3) 0.5662(5) 0.4427(2) 0.0383(12) Uani 1.000000 .
H51a H 0.3906(6) 0.575(3) 0.4735(4) 0.0575(19) Uiso 1.000000 GR
H51b H 0.3521(14) 0.5052(17) 0.4100(11) 0.0575(19) Uiso 1.000000 GR
H51c H 0.3263(9) 0.6492(16) 0.4233(14) 0.0575(19) Uiso 1.000000 GR
C52 C 0.0607(3) 0.0986(5) 0.4551(2) 0.0323(11) Uani 1.000000 .
C53 C 0.0875(3) 0.4348(5) 0.6555(2) 0.0396(13) Uani 1.000000 .
H53 H 0.0797(3) 0.4572(5) 0.6122(2) 0.0475(15) Uiso 1.000000 R
C54 C 0.0327(3) 0.3482(5) 0.6796(3) 0.0430(14) Uani 1.000000 .
H54 H -0.0126(3) 0.3128(5) 0.6523(3) 0.0517(17) Uiso 1.000000 R
C55 C -0.0136(4) 0.2156(5) 0.7678(4) 0.065(2) Uani 1.000000 .
H55a H 0.0073(17) 0.1299(5) 0.760(2) 0.098(3) Uiso 1.000000 GR
H55b H -0.014(2) 0.228(3) 0.8132(5) 0.098(3) Uiso 1.000000 GR
H55c H -0.0713(7) 0.225(3) 0.7468(16) 0.098(3) Uiso 1.000000 GR
H14a H 0.259(3) 0.334(4) 0.667(2) 0.025(12) Uiso 1.000000 .
H10 H 0.375(3) 0.095(5) 0.572(2) 0.031(13) Uiso 1.000000 .
H14b H 0.328(3) 0.287(4) 0.712(2) 0.024(13) Uiso 1.000000 .


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
Si1 C24 1.887(4) . ?
Si1 C44 1.881(5) . ?
Si1 C48 1.886(5) . ?
Si1 C51 1.874(5) . ?
F1 C18 1.360(5) . ?
F2 C38 1.347(5) . ?
F3 C21 1.356(5) . ?
F4 C33 1.347(5) . ?
F5 C31 1.364(5) . ?
F6 C40 1.352(5) . ?
F7 C34 1.361(5) . ?
F8 C26 1.350(5) . ?
F9 C41 1.363(5) . ?
N10 C23 1.463(5) . ?
N10 B39 1.631(6) . ?
N10 B42 1.679(5) . ?
N10 H10 0.93(5) . ?
F11 C43 1.346(5) . ?
F12 C36 1.342(5) . ?
F13 C30 1.335(5) . ?
N14 C28 1.465(5) . ?
N14 B39 1.638(6) . ?
N14 H14a 0.94(5) . ?
N14 H14b 0.83(5) . ?
F15 C35 1.357(5) . ?
F16 C52 1.346(6) . ?
F17 C45 1.343(5) . ?
C18 C19 1.386(6) . ?
C18 C34 1.367(6) . ?
C19 C38 1.397(6) . ?
C19 B39 1.631(6) . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C20 C24 1.565(5) . ?
C20 B39 1.599(6) . ?
C21 C25 1.396(6) . ?
C21 C33 1.385(6) . ?
C22 C35 1.389(6) . ?
C22 C41 1.404(6) . ?
C22 B42 1.640(6) . ?
C23 C28 1.377(6) . ?
C23 C29 1.380(6) . ?
C24 H24 1.0000 . ?
C24 B42 1.634(6) . ?
C25 C31 1.389(6) . ?
C25 B42 1.670(6) . ?
C26 C31 1.384(6) . ?
C26 C36 1.371(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(6) . ?
C27 C37 1.384(6) . ?
C29 H29 0.9500 . ?
C29 C32 1.391(6) . ?
C30 C38 1.384(6) . ?
C30 C43 1.382(6) . ?
C32 H32 0.9500 . ?
C32 C37 1.388(7) . ?
C33 C36 1.377(6) . ?
C34 C43 1.377(6) . ?
C35 C52 1.377(6) . ?
C37 H37 0.9500 . ?
C40 C41 1.380(6) . ?
C40 C45 1.364(7) . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C45 C52 1.383(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(7) . ?
C46 C49 1.399(7) . ?
C47 C54 1.390(8) . ?
C47 C55 1.497(8) . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.380(7) . ?
C50 H50 0.9500 . ?
C50 C53 1.366(7) . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.395(8) . ?
C54 H54 0.9500 . ?
C55 H55a 0.9800 . ?
C55 H55b 0.9800 . ?
C55 H55c 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
C44 Si1 C24 106.7(2) . . ?
C48 Si1 C24 115.7(2) . . ?
C48 Si1 C44 105.2(2) . . ?
C51 Si1 C24 112.2(2) . . ?
C51 Si1 C44 106.8(2) . . ?
C51 Si1 C48 109.6(3) . . ?
B39 N10 C23 106.5(3) . . ?
B42 N10 C23 117.4(3) . . ?
B42 N10 B39 105.6(3) . . ?
H10 N10 C23 108(3) . . ?
H10 N10 B39 112(3) . . ?
H10 N10 B42 107(3) . . ?
B39 N14 C28 106.8(3) . . ?
H14a N14 C28 102(3) . . ?
H14a N14 B39 114(3) . . ?
H14b N14 C28 116(3) . . ?
H14b N14 B39 109(3) . . ?
H14b N14 H14a 110(4) . . ?
C19 C18 F1 119.2(4) . . ?
C34 C18 F1 116.4(4) . . ?
C34 C18 C19 124.5(4) . . ?
C38 C19 C18 113.5(4) . . ?
B39 C19 C18 126.0(4) . . ?
B39 C19 C38 120.5(4) . . ?
H20b C20 H20a 108.8 . . ?
C24 C20 H20a 110.8(2) . . ?
C24 C20 H20b 110.8(2) . . ?
B39 C20 H20a 110.8(2) . . ?
B39 C20 H20b 110.8(2) . . ?
B39 C20 C24 105.0(3) . . ?
C25 C21 F3 120.0(4) . . ?
C33 C21 F3 115.1(4) . . ?
C33 C21 C25 124.9(4) . . ?
C41 C22 C35 112.1(4) . . ?
B42 C22 C35 125.5(4) . . ?
B42 C22 C41 122.4(4) . . ?
C28 C23 N10 113.0(3) . . ?
C29 C23 N10 126.8(4) . . ?
C29 C23 C28 120.2(4) . . ?
C20 C24 Si1 110.2(3) . . ?
H24 C24 Si1 104.88(13) . . ?
H24 C24 C20 104.9(2) . . ?
B42 C24 Si1 127.6(3) . . ?
B42 C24 C20 102.5(3) . . ?
B42 C24 H24 104.9(2) . . ?
C31 C25 C21 112.1(4) . . ?
B42 C25 C21 119.0(4) . . ?
B42 C25 C31 128.9(4) . . ?
C31 C26 F8 120.3(4) . . ?
C36 C26 F8 119.8(4) . . ?
C36 C26 C31 119.9(4) . . ?
C28 C27 H27 121.1(2) . . ?
C37 C27 H27 121.1(3) . . ?
C37 C27 C28 117.7(4) . . ?
C23 C28 N14 111.8(3) . . ?
C27 C28 N14 126.1(4) . . ?
C27 C28 C23 122.1(4) . . ?
H29 C29 C23 120.7(2) . . ?
C32 C29 C23 118.6(4) . . ?
C32 C29 H29 120.7(3) . . ?
C38 C30 F13 121.3(4) . . ?
C43 C30 F13 119.7(4) . . ?
C43 C30 C38 119.0(4) . . ?
C25 C31 F5 120.9(4) . . ?
C26 C31 F5 114.1(4) . . ?
C26 C31 C25 125.1(4) . . ?
H32 C32 C29 119.7(3) . . ?
C37 C32 C29 120.7(4) . . ?
C37 C32 H32 119.7(3) . . ?
C21 C33 F4 120.8(4) . . ?
C36 C33 F4 119.6(4) . . ?
C36 C33 C21 119.6(4) . . ?
C18 C34 F7 121.2(4) . . ?
C43 C34 F7 118.9(4) . . ?
C43 C34 C18 119.8(4) . . ?
C22 C35 F15 120.5(4) . . ?
C52 C35 F15 114.4(4) . . ?
C52 C35 C22 125.1(4) . . ?
C26 C36 F12 120.2(4) . . ?
C33 C36 F12 121.4(4) . . ?
C33 C36 C26 118.4(4) . . ?
C32 C37 C27 120.7(4) . . ?
H37 C37 C27 119.6(3) . . ?
H37 C37 C32 119.6(3) . . ?
C19 C38 F2 120.7(4) . . ?
C30 C38 F2 115.2(4) . . ?
C30 C38 C19 124.1(4) . . ?
N14 B39 N10 99.3(3) . . ?
C19 B39 N10 114.8(3) . . ?
C19 B39 N14 108.1(3) . . ?
C20 B39 N10 104.9(3) . . ?
C20 B39 N14 109.4(3) . . ?
C20 B39 C19 118.6(4) . . ?
C41 C40 F6 120.6(4) . . ?
C45 C40 F6 119.8(4) . . ?
C45 C40 C41 119.5(4) . . ?
C22 C41 F9 119.4(4) . . ?
C40 C41 F9 115.7(4) . . ?
C40 C41 C22 124.8(4) . . ?
C22 B42 N10 109.3(3) . . ?
C24 B42 N10 100.7(3) . . ?
C24 B42 C22 118.2(4) . . ?
C25 B42 N10 107.3(3) . . ?
C25 B42 C22 110.1(3) . . ?
C25 B42 C24 110.3(3) . . ?
C30 C43 F11 120.1(4) . . ?
C34 C43 F11 120.8(4) . . ?
C34 C43 C30 119.1(4) . . ?
H44a C44 Si1 109.5 . . ?
H44b C44 Si1 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 Si1 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
C40 C45 F17 121.2(5) . . ?
C52 C45 F17 119.8(5) . . ?
C52 C45 C40 119.0(4) . . ?
C47 C46 H46 119.4(3) . . ?
C49 C46 H46 119.4(3) . . ?
C49 C46 C47 121.2(5) . . ?
C54 C47 C46 117.6(5) . . ?
C55 C47 C46 120.9(6) . . ?
C55 C47 C54 121.4(5) . . ?
H48a C48 Si1 109.5 . . ?
H48b C48 Si1 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 Si1 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H49 C49 C46 120.3(3) . . ?
C50 C49 C46 119.4(5) . . ?
C50 C49 H49 120.3(3) . . ?
H50 C50 C49 119.7(3) . . ?
C53 C50 C49 120.6(5) . . ?
C53 C50 H50 119.7(3) . . ?
H51a C51 Si1 109.5 . . ?
H51b C51 Si1 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 Si1 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
C35 C52 F16 120.6(4) . . ?
C45 C52 F16 120.0(4) . . ?
C45 C52 C35 119.4(5) . . ?
H53 C53 C50 120.1(3) . . ?
C54 C53 C50 119.7(5) . . ?
C54 C53 H53 120.1(3) . . ?
C53 C54 C47 121.4(5) . . ?
H54 C54 C47 119.3(3) . . ?
H54 C54 C53 119.3(3) . . ?
H55a C55 C47 109.5 . . ?
H55b C55 C47 109.5 . . ?
H55b C55 H55a 109.5 . . ?
H55c C55 C47 109.5 . . ?
H55c C55 H55a 109.5 . . ?
H55c C55 H55b 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
Si1 C24 C20 B39 175.5(3) . . . . ?
Si1 C24 B42 N10 170.6(4) . . . . ?
Si1 C24 B42 C22 -70.5(4) . . . . ?
Si1 C24 B42 C25 57.5(4) . . . . ?
F1 C18 C19 C38 179.1(4) . . . . ?
F1 C18 C19 B39 -2.9(5) . . . . ?
F1 C18 C34 F7 -0.9(4) . . . . ?
F1 C18 C34 C43 -179.7(4) . . . . ?
F2 C38 C19 C18 -177.3(4) . . . . ?
F2 C38 C19 B39 4.6(5) . . . . ?
F2 C38 C30 F13 -0.4(4) . . . . ?
F2 C38 C30 C43 178.5(4) . . . . ?
F3 C21 C25 C31 176.9(4) . . . . ?
F3 C21 C25 B42 -5.4(4) . . . . ?
F3 C21 C33 F4 0.2(4) . . . . ?
F3 C21 C33 C36 -179.4(4) . . . . ?
F4 C33 C21 C25 -179.4(4) . . . . ?
F4 C33 C36 F12 1.5(5) . . . . ?
F4 C33 C36 C26 -177.7(4) . . . . ?
F5 C31 C25 C21 -176.2(4) . . . . ?
F5 C31 C25 B42 6.4(5) . . . . ?
F5 C31 C26 F8 0.7(4) . . . . ?
F5 C31 C26 C36 178.7(4) . . . . ?
F6 C40 C41 F9 -0.8(5) . . . . ?
F6 C40 C41 C22 -179.3(4) . . . . ?
F6 C40 C45 F17 -1.0(5) . . . . ?
F6 C40 C45 C52 179.1(4) . . . . ?
F7 C34 C18 C19 -179.3(4) . . . . ?
F7 C34 C43 F11 0.1(4) . . . . ?
F7 C34 C43 C30 -179.3(4) . . . . ?
F8 C26 C31 C25 -179.0(4) . . . . ?
F8 C26 C36 F12 -3.1(5) . . . . ?
F8 C26 C36 C33 176.1(4) . . . . ?
F9 C41 C22 C35 -177.5(4) . . . . ?
F9 C41 C22 B42 2.7(5) . . . . ?
F9 C41 C40 C45 178.5(4) . . . . ?
N10 C23 C28 N14 0.4(4) . . . . ?
N10 C23 C28 C27 -178.3(3) . . . . ?
N10 C23 C29 C32 177.3(4) . . . . ?
N10 B39 N14 C28 15.3(3) . . . . ?
N10 B39 C19 C18 -23.9(4) . . . . ?
N10 B39 C19 C38 154.0(3) . . . . ?
N10 B39 C20 C24 30.0(3) . . . . ?
N10 B42 C22 C35 99.9(4) . . . . ?
N10 B42 C22 C41 -80.3(4) . . . . ?
N10 B42 C24 C20 42.5(3) . . . . ?
N10 B42 C25 C21 173.3(3) . . . . ?
N10 B42 C25 C31 -9.4(4) . . . . ?
F11 C43 C30 F13 -0.5(5) . . . . ?
F11 C43 C30 C38 -179.5(4) . . . . ?
F11 C43 C34 C18 178.9(4) . . . . ?
F12 C36 C26 C31 178.8(4) . . . . ?
F12 C36 C33 C21 -178.8(4) . . . . ?
F13 C30 C38 C19 -179.6(4) . . . . ?
F13 C30 C43 C34 178.8(4) . . . . ?
N14 C28 C23 C29 177.0(3) . . . . ?
N14 C28 C27 C37 -177.2(4) . . . . ?
N14 B39 C19 C18 85.9(4) . . . . ?
N14 B39 C19 C38 -96.3(4) . . . . ?
N14 B39 C20 C24 -75.7(3) . . . . ?
F15 C35 C22 C41 177.2(4) . . . . ?
F15 C35 C22 B42 -3.1(5) . . . . ?
F15 C35 C52 F16 2.5(4) . . . . ?
F15 C35 C52 C45 -177.3(4) . . . . ?
F16 C52 C35 C22 -178.4(4) . . . . ?
F16 C52 C45 F17 -0.3(5) . . . . ?
F16 C52 C45 C40 179.6(4) . . . . ?
F17 C45 C40 C41 179.6(4) . . . . ?
F17 C45 C52 C35 179.5(4) . . . . ?
C18 C19 C38 C30 1.9(4) . . . . ?
C18 C19 B39 C20 -148.9(4) . . . . ?
C18 C34 C43 C30 -0.5(5) . . . . ?
C19 C38 C30 C43 -0.7(5) . . . . ?
C19 B39 C20 C24 159.7(4) . . . . ?
C20 C24 B42 C22 161.4(3) . . . . ?
C20 C24 B42 C25 -70.6(3) . . . . ?
C21 C25 C31 C26 3.5(5) . . . . ?
C21 C25 B42 C22 54.5(4) . . . . ?
C21 C25 B42 C24 -77.8(4) . . . . ?
C21 C33 C36 C26 2.0(5) . . . . ?
C22 C35 C52 C45 1.7(5) . . . . ?
C22 C41 C40 C45 0.1(5) . . . . ?
C22 B42 C25 C31 -128.3(4) . . . . ?
C23 C28 C27 C37 1.4(5) . . . . ?
C23 C29 C32 C37 -0.4(5) . . . . ?
C24 B42 C25 C31 99.4(4) . . . . ?
C25 C31 C26 C36 -0.9(5) . . . . ?
C27 C37 C32 C29 0.1(5) . . . . ?
C35 C52 C45 C40 -0.5(5) . . . . ?
C46 C47 C54 C53 -0.1(5) . . . . ?
C46 C49 C50 C53 -0.3(5) . . . . ?
C47 C54 C53 C50 -0.7(6) . . . . ?
C49 C50 C53 C54 0.9(5) . . . . ?


_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_final_orthorhombic_a
_database_code_depnum_ccdc_archive 'CCDC 2386101'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_audit_creation_date             2024-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C35 H19 B2 F20 N2 Si, 1.75[CH2Cl2]'
_chemical_formula_sum            'C36.75 H22.5 B2 Cl3.5 F20 N2 Si1'
_chemical_formula_weight         1045.887
_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
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.08275 0.07119 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           ' P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y,z+1/2
4 x+1/2,-y,z

_symmetry_Int_Tables_number      29
_cell_length_a                   14.84(2)
_cell_length_b                   13.348(18)
_cell_length_c                   20.36(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4035(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3422
_cell_measurement_temperature    150.02
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.04
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             2086.428
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1560
_diffrn_reflns_av_unetI/netI     0.1607
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27007
_diffrn_reflns_point_group_measured_fraction_full 0.9913
_diffrn_reflns_point_group_measured_fraction_max 0.9913
_diffrn_reflns_theta_full        24.9998
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.985
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                4679
_reflns_number_total             7034
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.5122
_refine_diff_density_min         -0.3978
_refine_diff_density_rms         0.0873
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.9253
_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9698
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      0.9698
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0085P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1389
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N00M(H00a,H00b), N00N(H00c,H00d), C00O(H00e,H00f)
2.b Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C014(H014), C019(H019), C01B(H01B)
2.c Idealised Me refined as rotating group:
 C00W(H00g,H00h,H00i), C01C(H01a,H01c,H01d), C01D(H01e,H01f,H01g)
;
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
Si01 Si 0.51289(8) 0.76001(10) 0.53698(8) 0.0229(3) Uani 1.000000 .
F002 F 0.52673(17) 0.6521(2) 0.38924(14) 0.0291(7) Uani 1.000000 .
F003 F 0.37269(19) 0.9174(2) 0.40206(15) 0.0356(8) Uani 1.000000 .
F004 F 0.22797(17) 0.7711(2) 0.35845(15) 0.0325(8) Uani 1.000000 .
F005 F 0.60389(18) 0.4450(2) 0.60514(14) 0.0299(7) Uani 1.000000 .
F006 F 0.55024(17) 0.3863(2) 0.44918(16) 0.0339(8) Uani 1.000000 .
F007 F 0.32010(18) 0.5819(2) 0.66124(15) 0.0354(8) Uani 1.000000 .
F008 F 0.23233(19) 0.7391(2) 0.57608(14) 0.0334(8) Uani 1.000000 .
F009 F 0.36316(19) 0.3094(2) 0.63020(15) 0.0362(8) Uani 1.000000 .
F00A F 0.2601(2) 0.7868(3) 0.23161(15) 0.0433(9) Uani 1.000000 .
F00B F 0.5566(2) 0.6744(3) 0.26422(16) 0.0409(9) Uani 1.000000 .
F00C F 0.3866(2) 0.6368(3) 0.77568(15) 0.0430(9) Uani 1.000000 .
F00D F 0.6660(2) 0.4941(3) 0.72107(18) 0.0467(9) Uani 1.000000 .
F00E F 0.4094(2) 0.1171(2) 0.61834(17) 0.0482(10) Uani 1.000000 .
F00F F 0.42589(19) 0.7397(3) 0.18265(16) 0.0477(9) Uani 1.000000 .
F00G F 0.1778(2) 0.9122(3) 0.62547(17) 0.0526(10) Uani 1.000000 .
F00H F 0.3197(2) 1.0871(2) 0.45595(19) 0.0492(9) Uani 1.000000 .
F00I F 0.5197(2) 0.0576(2) 0.5201(2) 0.0547(11) Uani 1.000000 .
F00J F 0.5894(2) 0.1950(3) 0.43730(18) 0.0508(10) Uani 1.000000 .
F00K F 0.2242(2) 1.0885(3) 0.56906(18) 0.0557(11) Uani 1.000000 .
F00L F 0.5585(2) 0.5887(3) 0.80962(17) 0.0525(10) Uani 1.000000 .
N00M N 0.3126(2) 0.4728(3) 0.5492(2) 0.0217(10) Uani 1.000000 .
H00a H 0.2903(2) 0.5335(3) 0.5631(2) 0.0260(12) Uiso 1.000000 R
H00b H 0.2913(2) 0.4241(3) 0.5771(2) 0.0260(12) Uiso 1.000000 R
N00N N 0.2547(3) 0.6346(3) 0.4609(2) 0.0280(11) Uani 1.000000 .
H00c H 0.2117(3) 0.6666(3) 0.4361(2) 0.0336(13) Uiso 1.000000 R
H00d H 0.2340(3) 0.6344(3) 0.5035(2) 0.0336(13) Uiso 1.000000 R
C00O C 0.4574(3) 0.5573(4) 0.5007(3) 0.0228(12) Uani 1.000000 .
H00e H 0.4371(3) 0.5357(4) 0.4566(3) 0.0273(15) Uiso 1.000000 R
H00f H 0.5241(3) 0.5595(4) 0.5000(3) 0.0273(15) Uiso 1.000000 R
C00P C 0.3264(3) 0.7535(4) 0.2712(3) 0.0304(13) Uani 1.000000 .
C00Q C 0.4211(3) 0.6668(4) 0.5136(3) 0.0217(12) Uani 1.000000 .
C00R C 0.5437(3) 0.4881(4) 0.6471(3) 0.0219(12) Uani 1.000000 .
C00S C 0.2801(3) 0.4527(4) 0.4831(3) 0.0242(12) Uani 1.000000 .
C00T C 0.2570(3) 0.5309(4) 0.4392(3) 0.0238(12) Uani 1.000000 .
C00U C 0.5260(4) 0.5635(5) 0.7521(3) 0.0332(14) Uani 1.000000 .
C00V C 0.3749(3) 0.7118(4) 0.3822(2) 0.0214(11) Uani 1.000000 .
C00W C 0.4677(4) 0.8470(4) 0.6002(3) 0.0384(15) Uani 1.000000 .
H00g H 0.434(2) 0.9012(15) 0.5787(3) 0.058(2) Uiso 1.000000 GR
H00h H 0.4273(19) 0.8104(7) 0.6297(11) 0.058(2) Uiso 1.000000 GR
H00i H 0.5177(4) 0.875(2) 0.6256(12) 0.058(2) Uiso 1.000000 GR
C00X C 0.3116(3) 0.7429(4) 0.3356(3) 0.0246(12) Uani 1.000000 .
C00Y C 0.2278(3) 0.9148(5) 0.5699(3) 0.0303(14) Uani 1.000000 .
C00Z C 0.2542(3) 0.3345(4) 0.3957(3) 0.0336(14) Uani 1.000000 .
H00Z H 0.2536(3) 0.2673(4) 0.3802(3) 0.0403(17) Uiso 1.000000 R
C010 C 0.4543(3) 0.3586(4) 0.5408(3) 0.0243(11) Uani 1.000000 .
C011 C 0.4087(4) 0.7311(4) 0.2467(3) 0.0289(13) Uani 1.000000 .
C012 C 0.2568(3) 0.8255(4) 0.5423(3) 0.0257(12) Uani 1.000000 .
C013 C 0.4563(3) 0.5076(4) 0.6260(3) 0.0222(12) Uani 1.000000 .
C014 C 0.2774(3) 0.3554(4) 0.4599(3) 0.0302(14) Uani 1.000000 .
H014 H 0.2918(3) 0.3018(4) 0.4888(3) 0.0363(17) Uiso 1.000000 R
C015 C 0.4211(3) 0.2841(4) 0.5821(3) 0.0252(13) Uani 1.000000 .
C016 C 0.5779(3) 0.5136(4) 0.7072(3) 0.0317(14) Uani 1.000000 .
C017 C 0.4072(3) 0.5583(4) 0.6750(3) 0.0273(13) Uani 1.000000 .
C018 C 0.4396(4) 0.5862(4) 0.7336(3) 0.0325(14) Uani 1.000000 .
C019 C 0.2324(3) 0.4114(4) 0.3549(3) 0.0342(14) Uani 1.000000 .
H019 H 0.2158(3) 0.3978(4) 0.3107(3) 0.0411(17) Uiso 1.000000 R
C01A C 0.4735(4) 0.6971(4) 0.2869(3) 0.0306(13) Uani 1.000000 .
C01B C 0.2342(3) 0.5086(4) 0.3771(3) 0.0290(13) Uani 1.000000 .
H01B H 0.2189(3) 0.5613(4) 0.3478(3) 0.0348(16) Uiso 1.000000 R
C01C C 0.5610(3) 0.8334(4) 0.4678(3) 0.0332(14) Uani 1.000000 .
H01a H 0.6023(18) 0.7910(8) 0.4426(10) 0.050(2) Uiso 1.000000 GR
H01c H 0.5122(4) 0.857(2) 0.4392(10) 0.050(2) Uiso 1.000000 GR
H01d H 0.5939(19) 0.8913(14) 0.4852(3) 0.050(2) Uiso 1.000000 GR
C01D C 0.6101(3) 0.6959(4) 0.5783(3) 0.0335(14) Uani 1.000000 .
H01e H 0.5907(7) 0.670(2) 0.6211(8) 0.050(2) Uiso 1.000000 GR
H01f H 0.6308(15) 0.6401(16) 0.5509(8) 0.050(2) Uiso 1.000000 GR
H01g H 0.6594(9) 0.7439(8) 0.5844(16) 0.050(2) Uiso 1.000000 GR
C01E C 0.4563(3) 0.6867(4) 0.3525(3) 0.0254(13) Uani 1.000000 .
C01F C 0.2493(4) 1.0007(4) 0.5423(3) 0.0340(13) Uani 1.000000 .
C01G C 0.3077(3) 0.8167(4) 0.4857(3) 0.0239(12) Uani 1.000000 .
C01H C 0.5105(3) 0.3229(4) 0.4923(3) 0.0231(12) Uani 1.000000 .
C01I C 0.4430(3) 0.1850(4) 0.5778(3) 0.0340(15) Uani 1.000000 .
C01J C 0.4989(3) 0.1537(4) 0.5267(3) 0.0354(15) Uani 1.000000 .
C01K C 0.3250(3) 0.9091(4) 0.4584(3) 0.0309(13) Uani 1.000000 .
C01L C 0.2982(3) 1.0004(4) 0.4840(3) 0.0329(14) Uani 1.000000 .
C01M C 0.5326(3) 0.2241(4) 0.4850(3) 0.0350(14) Uani 1.000000 .
B01N B 0.3497(3) 0.7087(4) 0.4595(3) 0.0199(13) Uani 1.000000 .
B01O B 0.4266(4) 0.4751(5) 0.5528(3) 0.0241(14) Uani 1.000000 .


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
Si01 C00Q 1.906(5) . ?
Si01 C00W 1.859(6) . ?
Si01 C01C 1.858(6) . ?
Si01 C01D 1.876(5) . ?
F002 C01E 1.366(6) . ?
F003 C01K 1.353(6) . ?
F004 C00X 1.378(5) . ?
F005 C00R 1.363(5) . ?
F006 C01H 1.355(6) . ?
F007 C017 1.359(6) . ?
F008 C012 1.391(6) . ?
F009 C015 1.347(6) . ?
F00A C00P 1.349(6) . ?
F00B C01A 1.353(6) . ?
F00C C018 1.345(6) . ?
F00D C016 1.363(6) . ?
F00E C01I 1.323(6) . ?
F00F C011 1.335(6) . ?
F00G C00Y 1.353(6) . ?
F00H C01L 1.329(6) . ?
F00I C01J 1.326(6) . ?
F00J C01M 1.345(6) . ?
F00K C01F 1.346(6) . ?
F00L C00U 1.310(7) . ?
N00M H00a 0.9200 . ?
N00M H00b 0.9200 . ?
N00M C00S 1.454(7) . ?
N00M B01O 1.695(6) . ?
N00N H00c 0.9200 . ?
N00N H00d 0.9200 . ?
N00N C00T 1.454(7) . ?
N00N B01N 1.723(7) . ?
C00O H00e 0.9900 . ?
C00O H00f 0.9900 . ?
C00O C00Q 1.580(7) . ?
C00O B01O 1.594(8) . ?
C00P C00X 1.337(7) . ?
C00P C011 1.352(7) . ?
C00Q B01N 1.628(8) . ?
C00R C013 1.391(6) . ?
C00R C016 1.369(8) . ?
C00S C00T 1.416(7) . ?
C00S C014 1.383(7) . ?
C00T C01B 1.342(8) . ?
C00U C016 1.368(8) . ?
C00U C018 1.372(8) . ?
C00V C00X 1.398(7) . ?
C00V C01E 1.391(7) . ?
C00V B01N 1.619(8) . ?
C00W H00g 0.9800 . ?
C00W H00h 0.9800 . ?
C00W H00i 0.9800 . ?
C00Y C012 1.387(7) . ?
C00Y C01F 1.317(8) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.380(8) . ?
C00Z C019 1.360(8) . ?
C010 C015 1.392(7) . ?
C010 C01H 1.378(7) . ?
C010 B01O 1.627(8) . ?
C011 C01A 1.342(8) . ?
C012 C01G 1.383(7) . ?
C013 C017 1.410(8) . ?
C013 B01O 1.612(8) . ?
C014 H014 0.9500 . ?
C015 C01I 1.364(8) . ?
C017 C018 1.339(8) . ?
C019 H019 0.9500 . ?
C019 C01B 1.375(8) . ?
C01A C01E 1.367(8) . ?
C01B H01B 0.9500 . ?
C01C H01a 0.9800 . ?
C01C H01c 0.9800 . ?
C01C H01d 0.9800 . ?
C01D H01e 0.9800 . ?
C01D H01f 0.9800 . ?
C01D H01g 0.9800 . ?
C01F C01L 1.391(8) . ?
C01G C01K 1.377(7) . ?
C01G B01N 1.659(8) . ?
C01H C01M 1.366(7) . ?
C01I C01J 1.396(8) . ?
C01J C01M 1.362(8) . ?
C01K C01L 1.384(8) . ?

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
C00W Si01 C00Q 108.8(2) . . ?
C01C Si01 C00Q 115.4(2) . . ?
C01C Si01 C00W 109.5(3) . . ?
C01D Si01 C00Q 111.4(2) . . ?
C01D Si01 C00W 104.6(3) . . ?
C01D Si01 C01C 106.5(2) . . ?
H00b N00M H00a 107.9 . . ?
C00S N00M H00a 109.2(3) . . ?
C00S N00M H00b 109.2(2) . . ?
B01O N00M H00a 109.2(2) . . ?
B01O N00M H00b 109.2(3) . . ?
B01O N00M C00S 112.1(4) . . ?
H00d N00N H00c 106.7 . . ?
C00T N00N H00c 107.0(3) . . ?
C00T N00N H00d 107.0(3) . . ?
B01N N00N H00c 107.0(2) . . ?
B01N N00N H00d 107.0(3) . . ?
B01N N00N C00T 121.5(4) . . ?
H00f C00O H00e 107.5 . . ?
C00Q C00O H00e 108.4(3) . . ?
C00Q C00O H00f 108.4(2) . . ?
B01O C00O H00e 108.4(3) . . ?
B01O C00O H00f 108.4(3) . . ?
B01O C00O C00Q 115.3(4) . . ?
C00X C00P F00A 120.0(5) . . ?
C011 C00P F00A 120.8(5) . . ?
C011 C00P C00X 119.1(5) . . ?
C00O C00Q Si01 113.7(3) . . ?
B01N C00Q Si01 114.2(3) . . ?
B01N C00Q C00O 115.3(4) . . ?
C013 C00R F005 119.8(4) . . ?
C016 C00R F005 114.9(4) . . ?
C016 C00R C013 125.2(5) . . ?
C00T C00S N00M 121.9(5) . . ?
C014 C00S N00M 119.9(5) . . ?
C014 C00S C00T 118.0(5) . . ?
C00S C00T N00N 121.0(5) . . ?
C01B C00T N00N 119.4(5) . . ?
C01B C00T C00S 119.5(5) . . ?
C016 C00U F00L 121.0(5) . . ?
C018 C00U F00L 122.1(5) . . ?
C018 C00U C016 116.8(5) . . ?
C01E C00V C00X 111.2(5) . . ?
B01N C00V C00X 120.8(4) . . ?
B01N C00V C01E 128.0(4) . . ?
H00g C00W Si01 109.5 . . ?
H00h C00W Si01 109.5 . . ?
H00h C00W H00g 109.5 . . ?
H00i C00W Si01 109.5 . . ?
H00i C00W H00g 109.5 . . ?
H00i C00W H00h 109.5 . . ?
C00P C00X F004 116.8(4) . . ?
C00V C00X F004 117.2(4) . . ?
C00V C00X C00P 125.8(5) . . ?
C012 C00Y F00G 119.1(5) . . ?
C01F C00Y F00G 120.8(5) . . ?
C01F C00Y C012 120.0(5) . . ?
C014 C00Z H00Z 120.5(3) . . ?
C019 C00Z H00Z 120.5(3) . . ?
C019 C00Z C014 119.0(5) . . ?
C01H C010 C015 113.6(5) . . ?
B01O C010 C015 120.2(5) . . ?
B01O C010 C01H 126.2(5) . . ?
C00P C011 F00F 121.0(5) . . ?
C01A C011 F00F 119.2(5) . . ?
C01A C011 C00P 119.8(5) . . ?
C00Y C012 F008 115.5(5) . . ?
C01G C012 F008 119.0(4) . . ?
C01G C012 C00Y 125.4(5) . . ?
C017 C013 C00R 110.7(5) . . ?
B01O C013 C00R 119.3(4) . . ?
B01O C013 C017 130.0(4) . . ?
C00Z C014 C00S 121.4(5) . . ?
H014 C014 C00S 119.3(3) . . ?
H014 C014 C00Z 119.3(3) . . ?
C010 C015 F009 119.1(5) . . ?
C01I C015 F009 116.2(5) . . ?
C01I C015 C010 124.7(5) . . ?
C00R C016 F00D 119.6(5) . . ?
C00U C016 F00D 119.7(5) . . ?
C00U C016 C00R 120.6(5) . . ?
C013 C017 F007 117.2(5) . . ?
C018 C017 F007 117.4(5) . . ?
C018 C017 C013 125.4(5) . . ?
C00U C018 F00C 118.9(5) . . ?
C017 C018 F00C 119.8(5) . . ?
C017 C018 C00U 121.3(5) . . ?
H019 C019 C00Z 119.8(3) . . ?
C01B C019 C00Z 120.5(6) . . ?
C01B C019 H019 119.8(3) . . ?
C011 C01A F00B 121.4(5) . . ?
C01E C01A F00B 118.8(5) . . ?
C01E C01A C011 119.8(5) . . ?
C019 C01B C00T 121.6(5) . . ?
H01B C01B C00T 119.2(3) . . ?
H01B C01B C019 119.2(3) . . ?
H01a C01C Si01 109.5 . . ?
H01c C01C Si01 109.5 . . ?
H01c C01C H01a 109.5 . . ?
H01d C01C Si01 109.5 . . ?
H01d C01C H01a 109.5 . . ?
H01d C01C H01c 109.5 . . ?
H01e C01D Si01 109.5 . . ?
H01f C01D Si01 109.5 . . ?
H01f C01D H01e 109.5 . . ?
H01g C01D Si01 109.5 . . ?
H01g C01D H01e 109.5 . . ?
H01g C01D H01f 109.5 . . ?
C00V C01E F002 120.6(5) . . ?
C01A C01E F002 115.2(4) . . ?
C01A C01E C00V 124.1(5) . . ?
C00Y C01F F00K 121.2(6) . . ?
C01L C01F F00K 119.5(5) . . ?
C01L C01F C00Y 119.3(5) . . ?
C01K C01G C012 111.3(5) . . ?
B01N C01G C012 123.1(4) . . ?
B01N C01G C01K 125.3(5) . . ?
C010 C01H F006 120.8(4) . . ?
C01M C01H F006 115.4(5) . . ?
C01M C01H C010 123.8(5) . . ?
C015 C01I F00E 122.3(5) . . ?
C01J C01I F00E 118.9(5) . . ?
C01J C01I C015 118.7(5) . . ?
C01I C01J F00I 120.3(5) . . ?
C01M C01J F00I 121.3(5) . . ?
C01M C01J C01I 118.4(5) . . ?
C01G C01K F003 120.8(5) . . ?
C01L C01K F003 113.5(5) . . ?
C01L C01K C01G 125.7(5) . . ?
C01F C01L F00H 119.3(5) . . ?
C01K C01L F00H 122.4(6) . . ?
C01K C01L C01F 118.2(5) . . ?
C01H C01M F00J 120.5(5) . . ?
C01J C01M F00J 118.8(5) . . ?
C01J C01M C01H 120.7(5) . . ?
C00Q B01N N00N 108.9(4) . . ?
C00V B01N N00N 102.7(4) . . ?
C00V B01N C00Q 121.1(4) . . ?
C01G B01N N00N 100.7(3) . . ?
C01G B01N C00Q 109.0(4) . . ?
C01G B01N C00V 112.2(4) . . ?
C00O B01O N00M 105.6(4) . . ?
C010 B01O N00M 103.2(4) . . ?
C010 B01O C00O 119.0(5) . . ?
C013 B01O N00M 108.5(4) . . ?
C013 B01O C00O 110.6(4) . . ?
C013 B01O C010 109.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si01 C00Q C00O B01O 112.5(4) . . . . ?
Si01 C00Q B01N N00N -162.6(3) . . . . ?
Si01 C00Q B01N C00V 78.9(4) . . . . ?
Si01 C00Q B01N C01G -53.6(4) . . . . ?
F002 C01E C00V C00X -178.5(5) . . . . ?
F002 C01E C00V B01N 1.8(6) . . . . ?
F002 C01E C01A F00B -0.8(5) . . . . ?
F002 C01E C01A C011 -179.7(5) . . . . ?
F003 C01K C01G C012 -179.0(5) . . . . ?
F003 C01K C01G B01N 6.7(6) . . . . ?
F003 C01K C01L F00H -1.5(5) . . . . ?
F003 C01K C01L C01F -179.5(4) . . . . ?
F004 C00X C00P F00A -2.4(5) . . . . ?
F004 C00X C00P C011 177.1(5) . . . . ?
F004 C00X C00V C01E -179.3(4) . . . . ?
F004 C00X C00V B01N 0.3(6) . . . . ?
F005 C00R C013 C017 -175.9(5) . . . . ?
F005 C00R C013 B01O 2.2(6) . . . . ?
F005 C00R C016 F00D -0.8(5) . . . . ?
F005 C00R C016 C00U 175.6(5) . . . . ?
F006 C01H C010 C015 -178.3(5) . . . . ?
F006 C01H C010 B01O 1.1(6) . . . . ?
F006 C01H C01M F00J -0.6(5) . . . . ?
F006 C01H C01M C01J 178.0(4) . . . . ?
F007 C017 C013 C00R -179.7(5) . . . . ?
F007 C017 C013 B01O 2.5(6) . . . . ?
F007 C017 C018 F00C -0.9(5) . . . . ?
F007 C017 C018 C00U 178.5(5) . . . . ?
F008 C012 C00Y F00G -1.0(5) . . . . ?
F008 C012 C00Y C01F 178.6(4) . . . . ?
F008 C012 C01G C01K 179.4(5) . . . . ?
F008 C012 C01G B01N -6.1(6) . . . . ?
F009 C015 C010 C01H -178.0(4) . . . . ?
F009 C015 C010 B01O 2.6(5) . . . . ?
F009 C015 C01I F00E 0.3(5) . . . . ?
F009 C015 C01I C01J 176.6(4) . . . . ?
F00A C00P C00X C00V -178.2(5) . . . . ?
F00A C00P C011 F00F -1.2(6) . . . . ?
F00A C00P C011 C01A -179.4(5) . . . . ?
F00B C01A C011 F00F 2.1(6) . . . . ?
F00B C01A C011 C00P -179.7(5) . . . . ?
F00B C01A C01E C00V 177.0(4) . . . . ?
F00C C018 C00U F00L 0.5(6) . . . . ?
F00C C018 C00U C016 -178.8(5) . . . . ?
F00C C018 C017 C013 178.2(5) . . . . ?
F00D C016 C00R C013 -177.2(4) . . . . ?
F00D C016 C00U F00L -3.3(6) . . . . ?
F00D C016 C00U C018 176.1(5) . . . . ?
F00E C01I C015 C010 -179.9(5) . . . . ?
F00E C01I C01J F00I -1.8(6) . . . . ?
F00E C01I C01J C01M 179.5(5) . . . . ?
F00F C011 C00P C00X 179.3(5) . . . . ?
F00F C011 C01A C01E -179.1(5) . . . . ?
F00G C00Y C012 C01G 179.6(4) . . . . ?
F00G C00Y C01F F00K 1.6(6) . . . . ?
F00G C00Y C01F C01L -177.9(5) . . . . ?
F00H C01L C01F F00K 0.3(5) . . . . ?
F00H C01L C01F C00Y 179.8(5) . . . . ?
F00H C01L C01K C01G 177.9(5) . . . . ?
F00I C01J C01I C015 -178.2(5) . . . . ?
F00I C01J C01M F00J -1.5(6) . . . . ?
F00I C01J C01M C01H 179.9(5) . . . . ?
F00J C01M C01H C010 -178.6(5) . . . . ?
F00J C01M C01J C01I 177.3(5) . . . . ?
F00K C01F C00Y C012 -178.0(5) . . . . ?
F00K C01F C01L C01K 178.4(5) . . . . ?
F00L C00U C016 C00R -179.6(5) . . . . ?
F00L C00U C018 C017 -178.9(5) . . . . ?
N00M C00S C00T N00N -7.4(5) . . . . ?
N00M C00S C00T C01B 174.8(4) . . . . ?
N00M C00S C014 C00Z -174.4(4) . . . . ?
N00M B01O C00O C00Q 60.2(4) . . . . ?
N00M B01O C010 C015 -57.3(5) . . . . ?
N00M B01O C010 C01H 123.4(4) . . . . ?
N00M B01O C013 C00R 161.9(4) . . . . ?
N00M B01O C013 C017 -20.4(6) . . . . ?
N00N C00T C00S C014 177.4(4) . . . . ?
N00N C00T C01B C019 -177.8(5) . . . . ?
N00N B01N C00Q C00O 63.1(4) . . . . ?
N00N B01N C00V C00X 55.0(4) . . . . ?
N00N B01N C00V C01E -125.3(4) . . . . ?
N00N B01N C01G C012 51.4(5) . . . . ?
N00N B01N C01G C01K -135.0(4) . . . . ?
C00O C00Q B01N C00V -55.4(4) . . . . ?
C00O C00Q B01N C01G 172.1(4) . . . . ?
C00O B01O C010 C015 -173.8(4) . . . . ?
C00O B01O C010 C01H 6.9(6) . . . . ?
C00O B01O C013 C00R -82.6(5) . . . . ?
C00O B01O C013 C017 95.1(5) . . . . ?
C00P C00X C00V C01E -3.5(7) . . . . ?
C00P C00X C00V B01N 176.2(5) . . . . ?
C00P C011 C01A C01E -0.8(6) . . . . ?
C00Q B01N C00V C00X 176.6(5) . . . . ?
C00Q B01N C00V C01E -3.8(6) . . . . ?
C00Q B01N C01G C012 -63.1(5) . . . . ?
C00Q B01N C01G C01K 110.6(4) . . . . ?
C00R C013 C017 C018 1.2(5) . . . . ?
C00R C013 B01O C010 50.2(5) . . . . ?
C00R C016 C00U C018 -0.2(6) . . . . ?
C00S C00T C01B C019 0.1(6) . . . . ?
C00S C014 C00Z C019 -0.9(5) . . . . ?
C00T C01B C019 C00Z -0.2(6) . . . . ?
C00U C018 C017 C013 -2.4(7) . . . . ?
C00V C01E C01A C011 -1.8(6) . . . . ?
C00V B01N C01G C012 159.9(4) . . . . ?
C00V B01N C01G C01K -26.4(5) . . . . ?
C00Y C012 C01G C01K -1.3(6) . . . . ?
C00Y C012 C01G B01N 173.2(5) . . . . ?
C00Y C01F C01L C01K -2.1(6) . . . . ?
C010 C015 C01I C01J -3.6(6) . . . . ?
C010 C01H C01M C01J 0.0(6) . . . . ?
C010 B01O C013 C017 -132.2(4) . . . . ?
C012 C01G C01K C01L 1.7(5) . . . . ?
C015 C01I C01J C01M 3.0(6) . . . . ?
C01F C01L C01K C01G -0.1(6) . . . . ?
C01H C01M C01J C01I -1.3(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 288 electrons were 
found in a volume of 860Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.75[CH2Cl2] per Asymmetric Unit 
which account for 294 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.943 0.000 0.276 429.6 143.5 '3.5 CH2Cl2'
2 -0.262 0.000 0.776 429.6 143.5 '3.5 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_jky0405_0m
_database_code_depnum_ccdc_archive 'CCDC 2386104'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_audit_creation_date             2024-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C44 H18 B2 F20 Si'
_chemical_formula_sum            'C44 H18 B2 F20 Si'
_chemical_formula_weight         976.335
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
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.08275 0.07119 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.6711(16)
_cell_length_b                   12.4063(17)
_cell_length_c                   14.3607(16)
_cell_angle_alpha                96.574(6)
_cell_angle_beta                 105.057(6)
_cell_angle_gamma                102.001(7)
_cell_volume                     1932.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2059
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.46
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             973.192
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_unetI/netI     0.1539
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34638
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9997
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3878
_reflns_number_total             6787
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.7392
_refine_diff_density_min         -0.7057
_refine_diff_density_rms         0.1585
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             13.6452
_refine_ls_goodness_of_fit_ref   1.0494
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     604
_refine_ls_number_reflns         6787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.0494
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+0.1744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1335
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25a,H25b)
2.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C39(H39), C46(H46), C47(H47), C48(H48), C52(H52), C54(H54),
 C55(H55), C57(H57), C58(H58), C59(H59), C61(H61), C63(H63), C65(H65), C66(H66)
;
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
Si1 Si 0.33300(10) 0.77303(9) 0.09351(7) 0.0182(3) Uani 1.000000 .
F1 F 0.5988(2) 0.82994(18) 0.44150(14) 0.0288(6) Uani 1.000000 .
F2 F 0.5820(2) 1.04465(18) 0.41729(14) 0.0298(6) Uani 1.000000 .
F3 F 0.39645(19) 0.62948(18) 0.30618(15) 0.0271(6) Uani 1.000000 .
F4 F 0.8161(2) 0.76016(19) 0.21603(16) 0.0362(6) Uani 1.000000 .
F5 F 0.1975(2) 0.90650(19) 0.39353(16) 0.0364(6) Uani 1.000000 .
F6 F 0.5990(2) 1.26348(18) 0.42073(15) 0.0362(6) Uani 1.000000 .
F7 F 0.17763(19) 0.96369(18) 0.20934(15) 0.0320(6) Uani 1.000000 .
F8 F 0.8233(2) 0.5599(2) 0.26943(18) 0.0435(7) Uani 1.000000 .
F9 F 0.4077(2) 1.33500(18) 0.31676(15) 0.0345(6) Uani 1.000000 .
F10 F 0.2505(2) 0.48297(19) 0.36625(16) 0.0373(6) Uani 1.000000 .
F11 F 0.0714(2) 0.5394(2) 0.43692(17) 0.0433(7) Uani 1.000000 .
F12 F 0.6040(2) 0.6300(2) 0.49175(15) 0.0382(7) Uani 1.000000 .
F13 F 0.0501(2) 0.7533(2) 0.45064(17) 0.0412(7) Uani 1.000000 .
F14 F 0.1966(2) 1.1833(2) 0.21311(16) 0.0390(7) Uani 1.000000 .
F15 F 0.7161(2) 0.49277(19) 0.40602(17) 0.0392(7) Uani 1.000000 .
F16 F 1.1048(2) 1.2934(2) 0.37585(19) 0.0545(8) Uani 1.000000 .
F17 F 1.1350(2) 1.0990(2) 0.4285(2) 0.0572(8) Uani 1.000000 .
F18 F 0.9465(2) 0.9246(2) 0.3934(2) 0.0554(8) Uani 1.000000 .
C19 C 0.3798(3) 0.9942(3) 0.3116(2) 0.0176(9) Uani 1.000000 .
C20 C 0.7070(3) 0.8034(3) 0.3268(3) 0.0184(9) Uani 1.000000 .
C21 C 0.4474(3) 0.8283(3) 0.2223(2) 0.0176(9) Uani 1.000000 .
H21 H 0.4760(3) 0.7623(3) 0.2442(2) 0.0211(11) Uiso 1.000000 R
F22 F 0.6865(2) 1.1416(2) 0.2427(2) 0.0707(10) Uani 1.000000 .
C23 C 0.8038(3) 1.0204(3) 0.3131(3) 0.0203(9) Uani 1.000000 .
C24 C 0.6560(3) 0.7652(3) 0.3971(3) 0.0196(10) Uani 1.000000 .
C25 C 0.5636(3) 0.9136(3) 0.2183(2) 0.0182(9) Uani 1.000000 .
H25a H 0.5692(3) 0.9002(3) 0.1505(2) 0.0219(11) Uiso 1.000000 R
H25b H 0.5498(3) 0.9895(3) 0.2301(2) 0.0219(11) Uiso 1.000000 R
C26 C 0.3987(4) 1.2255(3) 0.3169(3) 0.0230(10) Uani 1.000000 .
C27 C 0.2057(3) 0.6602(3) 0.1037(2) 0.0184(9) Uani 1.000000 .
C28 C 0.4838(3) 1.0763(3) 0.3653(2) 0.0202(9) Uani 1.000000 .
C29 C 0.6580(4) 0.6627(4) 0.4248(3) 0.0237(10) Uani 1.000000 .
C30 C 0.4952(4) 1.1893(3) 0.3688(3) 0.0226(10) Uani 1.000000 .
C31 C 0.3399(4) 0.9915(3) 0.0432(3) 0.0253(10) Uani 1.000000 .
H31 H 0.4234(4) 1.0107(3) 0.0815(3) 0.0304(12) Uiso 1.000000 R
C32 C 0.2918(4) 1.1484(4) 0.2638(3) 0.0249(10) Uani 1.000000 .
C33 C 0.1361(4) 0.7237(4) 0.4136(3) 0.0241(10) Uani 1.000000 .
C34 C 0.2133(4) 0.8025(3) 0.3824(3) 0.0239(10) Uani 1.000000 .
C35 C 0.3103(3) 0.6664(3) 0.3398(3) 0.0199(9) Uani 1.000000 .
C36 C 0.3026(3) 0.7778(3) 0.3406(2) 0.0190(9) Uani 1.000000 .
C37 C 0.7671(4) 0.6272(3) 0.3116(3) 0.0270(10) Uani 1.000000 .
C38 C 0.2363(4) 0.5876(3) 0.3715(3) 0.0235(10) Uani 1.000000 .
C39 C 0.0139(4) 0.5959(4) 0.1396(3) 0.0319(11) Uani 1.000000 .
H39 H -0.0570(4) 0.6118(4) 0.1530(3) 0.0383(13) Uiso 1.000000 R
F40 F 0.8776(3) 1.3124(2) 0.2821(2) 0.0803(11) Uani 1.000000 .
C41 C 0.2851(4) 1.0363(3) 0.2629(3) 0.0235(10) Uani 1.000000 .
B42 B 0.3801(4) 0.8647(4) 0.2941(3) 0.0197(11) Uani 1.000000 .
C43 C 0.7632(3) 0.7301(3) 0.2861(3) 0.0228(10) Uani 1.000000 .
C44 C 0.1470(4) 0.6160(4) 0.4074(3) 0.0269(10) Uani 1.000000 .
C45 C 0.4201(3) 0.7115(3) 0.0170(3) 0.0200(9) Uani 1.000000 .
C46 C 0.2167(4) 0.5492(3) 0.0969(3) 0.0263(10) Uani 1.000000 .
H46 H 0.2858(4) 0.5320(3) 0.0811(3) 0.0316(12) Uiso 1.000000 R
C47 C 0.5213(4) 0.6697(3) 0.0543(3) 0.0229(10) Uani 1.000000 .
H47 H 0.5498(4) 0.6723(3) 0.1230(3) 0.0275(12) Uiso 1.000000 R
C48 C 0.3818(4) 0.7050(3) -0.0842(3) 0.0282(11) Uani 1.000000 .
H48 H 0.3130(4) 0.7323(3) -0.1127(3) 0.0338(13) Uiso 1.000000 R
B49 B 0.6907(4) 0.9160(4) 0.2889(3) 0.0186(11) Uani 1.000000 .
C50 C 0.2697(3) 0.8826(3) 0.0329(3) 0.0222(10) Uani 1.000000 .
C51 C 0.7141(4) 0.5937(3) 0.3816(3) 0.0256(10) Uani 1.000000 .
C52 C 0.1020(4) 0.6806(4) 0.1259(3) 0.0254(10) Uani 1.000000 .
H52 H 0.0916(4) 0.7548(4) 0.1318(3) 0.0305(12) Uiso 1.000000 R
C53 C 0.9231(4) 1.0182(3) 0.3614(3) 0.0252(10) Uani 1.000000 .
C54 C 0.0287(4) 0.4877(4) 0.1338(3) 0.0377(12) Uani 1.000000 .
H54 H -0.0314(4) 0.4300(4) 0.1446(3) 0.0453(15) Uiso 1.000000 R
C55 C 0.1482(4) 0.8583(4) -0.0260(3) 0.0286(11) Uani 1.000000 .
H55 H 0.0978(4) 0.7847(4) -0.0358(3) 0.0343(13) Uiso 1.000000 R
C56 C 1.0072(4) 1.2060(4) 0.3544(3) 0.0310(11) Uani 1.000000 .
C57 C 0.5813(4) 0.6248(3) -0.0051(3) 0.0287(11) Uani 1.000000 .
H57 H 0.6503(4) 0.5974(3) 0.0229(3) 0.0345(13) Uiso 1.000000 R
C58 C 0.5418(4) 0.6196(3) -0.1049(3) 0.0313(11) Uani 1.000000 .
H58 H 0.5830(4) 0.5887(3) -0.1461(3) 0.0376(13) Uiso 1.000000 R
C59 C 0.1292(4) 0.4634(4) 0.1125(3) 0.0345(12) Uani 1.000000 .
H59 H 0.1394(4) 0.3891(4) 0.1086(3) 0.0414(14) Uiso 1.000000 R
C60 C 0.7963(4) 1.1242(4) 0.2887(3) 0.0320(11) Uani 1.000000 .
C61 C 0.4415(4) 0.6597(4) -0.1443(3) 0.0347(12) Uani 1.000000 .
H61 H 0.4132(4) 0.6562(4) -0.2131(3) 0.0417(14) Uiso 1.000000 R
C62 C 1.0228(4) 1.1071(4) 0.3812(3) 0.0301(11) Uani 1.000000 .
C63 C 0.0994(4) 0.9388(4) -0.0704(3) 0.0351(12) Uani 1.000000 .
H63 H 0.0168(4) 0.9201(4) -0.1103(3) 0.0422(14) Uiso 1.000000 R
C64 C 0.8928(4) 1.2146(4) 0.3085(3) 0.0392(13) Uani 1.000000 .
C65 C 0.2917(4) 1.0721(4) -0.0005(3) 0.0360(12) Uani 1.000000 .
H65 H 0.3415(4) 1.1457(4) 0.0080(3) 0.0432(14) Uiso 1.000000 R
C66 C 0.1709(4) 1.0455(4) -0.0566(3) 0.0354(12) Uani 1.000000 .
H66 H 0.1370(4) 1.1012(4) -0.0858(3) 0.0425(14) 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
Si1 C21 1.929(3) . ?
Si1 C27 1.866(4) . ?
Si1 C45 1.880(4) . ?
Si1 C50 1.871(4) . ?
F1 C24 1.351(4) . ?
F2 C28 1.354(4) . ?
F3 C35 1.359(4) . ?
F4 C43 1.359(4) . ?
F5 C34 1.338(4) . ?
F6 C30 1.334(4) . ?
F7 C41 1.359(4) . ?
F8 C37 1.346(4) . ?
F9 C26 1.341(4) . ?
F10 C38 1.339(4) . ?
F11 C44 1.342(4) . ?
F12 C29 1.337(4) . ?
F13 C33 1.345(4) . ?
F14 C32 1.344(4) . ?
F15 C51 1.341(4) . ?
F16 C56 1.340(4) . ?
F17 C62 1.340(4) . ?
F18 C53 1.350(4) . ?
C19 C28 1.388(5) . ?
C19 C41 1.380(5) . ?
C19 B42 1.599(6) . ?
C20 C24 1.379(5) . ?
C20 C43 1.387(5) . ?
C20 B49 1.586(6) . ?
C21 H21 1.0000 . ?
C21 C25 1.556(5) . ?
C21 B42 1.532(6) . ?
F22 C60 1.354(4) . ?
C23 B49 1.578(6) . ?
C23 C53 1.392(5) . ?
C23 C60 1.387(5) . ?
C24 C29 1.377(5) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C25 B49 1.557(5) . ?
C26 C30 1.370(5) . ?
C26 C32 1.377(5) . ?
C27 C46 1.404(5) . ?
C27 C52 1.393(5) . ?
C28 C30 1.374(5) . ?
C29 C51 1.367(5) . ?
C31 H31 0.9500 . ?
C31 C50 1.396(5) . ?
C31 C65 1.381(5) . ?
C32 C41 1.376(5) . ?
C33 C34 1.383(5) . ?
C33 C44 1.363(6) . ?
C34 C36 1.398(5) . ?
C35 C36 1.402(5) . ?
C35 C38 1.366(5) . ?
C36 B42 1.581(6) . ?
C37 C43 1.374(5) . ?
C37 C51 1.370(6) . ?
C38 C44 1.365(5) . ?
C39 H39 0.9500 . ?
C39 C52 1.379(5) . ?
C39 C54 1.384(6) . ?
F40 C64 1.344(5) . ?
C45 C47 1.393(5) . ?
C45 C48 1.393(5) . ?
C46 H46 0.9500 . ?
C46 C59 1.396(5) . ?
C47 H47 0.9500 . ?
C47 C57 1.375(5) . ?
C48 H48 0.9500 . ?
C48 C61 1.381(5) . ?
C50 C55 1.400(5) . ?
C52 H52 0.9500 . ?
C53 C62 1.369(5) . ?
C54 H54 0.9500 . ?
C54 C59 1.369(6) . ?
C55 H55 0.9500 . ?
C55 C63 1.386(5) . ?
C56 C62 1.360(6) . ?
C56 C64 1.360(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(5) . ?
C58 H58 0.9500 . ?
C58 C61 1.379(5) . ?
C59 H59 0.9500 . ?
C60 C64 1.357(6) . ?
C61 H61 0.9500 . ?
C63 H63 0.9500 . ?
C63 C66 1.373(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.379(6) . ?
C66 H66 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 Si1 C21 108.21(16) . . ?
C45 Si1 C21 105.84(16) . . ?
C45 Si1 C27 109.48(17) . . ?
C50 Si1 C21 114.52(17) . . ?
C50 Si1 C27 110.03(18) . . ?
C50 Si1 C45 108.61(17) . . ?
C41 C19 C28 113.7(3) . . ?
B42 C19 C28 121.9(3) . . ?
B42 C19 C41 123.6(3) . . ?
C43 C20 C24 114.3(4) . . ?
B49 C20 C24 122.3(4) . . ?
B49 C20 C43 123.1(3) . . ?
H21 C21 Si1 105.83(12) . . ?
C25 C21 Si1 111.3(2) . . ?
C25 C21 H21 105.83(19) . . ?
B42 C21 Si1 109.7(2) . . ?
B42 C21 H21 105.8(2) . . ?
B42 C21 C25 117.4(3) . . ?
C53 C23 B49 123.5(3) . . ?
C60 C23 B49 124.2(3) . . ?
C60 C23 C53 112.4(4) . . ?
C20 C24 F1 119.2(3) . . ?
C29 C24 F1 117.0(4) . . ?
C29 C24 C20 123.8(4) . . ?
H25a C25 C21 107.45(18) . . ?
H25b C25 C21 107.5(2) . . ?
H25b C25 H25a 107.0 . . ?
B49 C25 C21 119.5(3) . . ?
B49 C25 H25a 107.5(2) . . ?
B49 C25 H25b 107.5(2) . . ?
C30 C26 F9 120.7(4) . . ?
C32 C26 F9 119.8(4) . . ?
C32 C26 C30 119.5(4) . . ?
C46 C27 Si1 119.7(3) . . ?
C52 C27 Si1 123.5(3) . . ?
C52 C27 C46 116.6(4) . . ?
C19 C28 F2 118.8(3) . . ?
C30 C28 F2 116.9(3) . . ?
C30 C28 C19 124.2(3) . . ?
C24 C29 F12 120.5(4) . . ?
C51 C29 F12 120.2(4) . . ?
C51 C29 C24 119.2(4) . . ?
C26 C30 F6 119.9(4) . . ?
C28 C30 F6 121.0(3) . . ?
C28 C30 C26 119.1(4) . . ?
C50 C31 H31 119.0(2) . . ?
C65 C31 H31 119.0(3) . . ?
C65 C31 C50 122.0(4) . . ?
C26 C32 F14 119.9(4) . . ?
C41 C32 F14 121.1(4) . . ?
C41 C32 C26 119.0(3) . . ?
C34 C33 F13 120.0(4) . . ?
C44 C33 F13 119.8(4) . . ?
C44 C33 C34 120.2(4) . . ?
C33 C34 F5 115.9(4) . . ?
C36 C34 F5 120.6(4) . . ?
C36 C34 C33 123.5(4) . . ?
C36 C35 F3 120.4(4) . . ?
C38 C35 F3 114.7(4) . . ?
C38 C35 C36 124.9(4) . . ?
C35 C36 C34 112.6(4) . . ?
B42 C36 C34 123.1(4) . . ?
B42 C36 C35 124.2(4) . . ?
C43 C37 F8 120.8(4) . . ?
C51 C37 F8 119.9(4) . . ?
C51 C37 C43 119.3(4) . . ?
C35 C38 F10 120.0(4) . . ?
C44 C38 F10 120.4(4) . . ?
C44 C38 C35 119.6(4) . . ?
C52 C39 H39 120.0(3) . . ?
C54 C39 H39 120.0(3) . . ?
C54 C39 C52 120.0(4) . . ?
C19 C41 F7 119.0(4) . . ?
C32 C41 F7 116.7(3) . . ?
C32 C41 C19 124.3(4) . . ?
C21 B42 C19 116.7(4) . . ?
C36 B42 C19 120.8(4) . . ?
C36 B42 C21 122.2(4) . . ?
C20 C43 F4 118.7(3) . . ?
C37 C43 F4 117.6(4) . . ?
C37 C43 C20 123.7(4) . . ?
C33 C44 F11 120.2(4) . . ?
C38 C44 F11 120.6(4) . . ?
C38 C44 C33 119.2(4) . . ?
C47 C45 Si1 124.5(3) . . ?
C48 C45 Si1 119.0(3) . . ?
C48 C45 C47 116.5(4) . . ?
H46 C46 C27 119.0(2) . . ?
C59 C46 C27 122.0(4) . . ?
C59 C46 H46 119.0(3) . . ?
H47 C47 C45 118.9(2) . . ?
C57 C47 C45 122.1(3) . . ?
C57 C47 H47 118.9(2) . . ?
H48 C48 C45 119.2(2) . . ?
C61 C48 C45 121.6(4) . . ?
C61 C48 H48 119.2(2) . . ?
C23 B49 C20 120.4(3) . . ?
C25 B49 C20 117.1(3) . . ?
C25 B49 C23 122.2(3) . . ?
C31 C50 Si1 122.5(3) . . ?
C55 C50 Si1 120.9(3) . . ?
C55 C50 C31 116.6(4) . . ?
C29 C51 F15 120.6(4) . . ?
C37 C51 F15 119.8(4) . . ?
C37 C51 C29 119.7(4) . . ?
C39 C52 C27 121.7(4) . . ?
H52 C52 C27 119.1(2) . . ?
H52 C52 C39 119.1(3) . . ?
C23 C53 F18 120.2(4) . . ?
C62 C53 F18 115.4(3) . . ?
C62 C53 C23 124.4(4) . . ?
H54 C54 C39 119.7(3) . . ?
C59 C54 C39 120.5(4) . . ?
C59 C54 H54 119.7(3) . . ?
H55 C55 C50 119.2(2) . . ?
C63 C55 C50 121.7(4) . . ?
C63 C55 H55 119.2(3) . . ?
C62 C56 F16 119.2(4) . . ?
C64 C56 F16 121.5(4) . . ?
C64 C56 C62 119.3(4) . . ?
H57 C57 C47 119.9(2) . . ?
C58 C57 C47 120.2(4) . . ?
C58 C57 H57 119.9(3) . . ?
H58 C58 C57 120.4(3) . . ?
C61 C58 C57 119.1(4) . . ?
C61 C58 H58 120.4(2) . . ?
C54 C59 C46 119.0(4) . . ?
H59 C59 C46 120.5(3) . . ?
H59 C59 C54 120.5(3) . . ?
C23 C60 F22 120.2(4) . . ?
C64 C60 F22 115.0(4) . . ?
C64 C60 C23 124.9(4) . . ?
C58 C61 C48 120.4(4) . . ?
H61 C61 C48 119.8(2) . . ?
H61 C61 C58 119.8(2) . . ?
C53 C62 F17 121.1(4) . . ?
C56 C62 F17 119.5(4) . . ?
C56 C62 C53 119.4(4) . . ?
H63 C63 C55 120.1(3) . . ?
C66 C63 C55 119.9(4) . . ?
C66 C63 H63 120.1(2) . . ?
C56 C64 F40 119.2(4) . . ?
C60 C64 F40 121.1(4) . . ?
C60 C64 C56 119.7(4) . . ?
H65 C65 C31 120.1(3) . . ?
C66 C65 C31 119.8(4) . . ?
C66 C65 H65 120.1(3) . . ?
C65 C66 C63 120.1(4) . . ?
H66 C66 C63 119.9(2) . . ?
H66 C66 C65 119.9(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
Si1 C21 C25 B49 -144.0(3) . . . . ?
Si1 C21 B42 C19 -94.5(3) . . . . ?
Si1 C21 B42 C36 79.3(3) . . . . ?
Si1 C27 C46 C59 174.2(3) . . . . ?
Si1 C27 C52 C39 -175.3(3) . . . . ?
Si1 C45 C47 C57 179.5(3) . . . . ?
Si1 C45 C48 C61 -179.4(3) . . . . ?
Si1 C50 C31 C65 -178.9(3) . . . . ?
Si1 C50 C55 C63 179.2(3) . . . . ?
F1 C24 C20 C43 -179.9(3) . . . . ?
F1 C24 C20 B49 -5.7(4) . . . . ?
F1 C24 C29 F12 0.8(4) . . . . ?
F1 C24 C29 C51 179.6(3) . . . . ?
F2 C28 C19 C41 179.0(3) . . . . ?
F2 C28 C19 B42 -10.8(4) . . . . ?
F2 C28 C30 F6 0.4(4) . . . . ?
F2 C28 C30 C26 179.6(3) . . . . ?
F3 C35 C36 C34 -176.8(3) . . . . ?
F3 C35 C36 B42 6.7(4) . . . . ?
F3 C35 C38 F10 -1.2(3) . . . . ?
F3 C35 C38 C44 179.6(3) . . . . ?
F4 C43 C20 C24 180.0(3) . . . . ?
F4 C43 C20 B49 5.8(4) . . . . ?
F4 C43 C37 F8 1.0(4) . . . . ?
F4 C43 C37 C51 -179.7(3) . . . . ?
F5 C34 C33 F13 1.3(4) . . . . ?
F5 C34 C33 C44 -178.4(3) . . . . ?
F5 C34 C36 C35 176.7(3) . . . . ?
F5 C34 C36 B42 -6.7(4) . . . . ?
F6 C30 C26 F9 0.7(4) . . . . ?
F6 C30 C26 C32 -179.7(4) . . . . ?
F6 C30 C28 C19 -178.8(3) . . . . ?
F7 C41 C19 C28 -178.8(3) . . . . ?
F7 C41 C19 B42 11.2(4) . . . . ?
F7 C41 C32 F14 -0.7(4) . . . . ?
F7 C41 C32 C26 -179.9(3) . . . . ?
F8 C37 C43 C20 -179.9(3) . . . . ?
F8 C37 C51 F15 -1.6(4) . . . . ?
F8 C37 C51 C29 179.5(3) . . . . ?
F9 C26 C30 C28 -178.4(4) . . . . ?
F9 C26 C32 F14 -0.7(4) . . . . ?
F9 C26 C32 C41 178.5(4) . . . . ?
F10 C38 C35 C36 179.1(3) . . . . ?
F10 C38 C44 F11 -0.8(4) . . . . ?
F10 C38 C44 C33 178.8(3) . . . . ?
F11 C44 C33 F13 0.9(4) . . . . ?
F11 C44 C33 C34 -179.4(3) . . . . ?
F11 C44 C38 C35 178.5(3) . . . . ?
F12 C29 C24 C20 -178.3(3) . . . . ?
F12 C29 C51 F15 -0.3(4) . . . . ?
F12 C29 C51 C37 178.7(3) . . . . ?
F13 C33 C34 C36 -178.2(3) . . . . ?
F13 C33 C44 C38 -178.7(3) . . . . ?
F14 C32 C26 C30 179.7(4) . . . . ?
F14 C32 C41 C19 178.7(3) . . . . ?
F15 C51 C29 C24 -179.1(3) . . . . ?
F15 C51 C37 C43 179.1(4) . . . . ?
F16 C56 C62 F17 0.1(4) . . . . ?
F16 C56 C62 C53 178.6(4) . . . . ?
F16 C56 C64 F40 1.5(5) . . . . ?
F16 C56 C64 C60 -179.5(4) . . . . ?
F17 C62 C53 F18 0.5(4) . . . . ?
F17 C62 C53 C23 179.6(4) . . . . ?
F17 C62 C56 C64 -178.4(4) . . . . ?
F18 C53 C23 B49 -2.5(5) . . . . ?
F18 C53 C23 C60 177.8(4) . . . . ?
F18 C53 C62 C56 -177.9(4) . . . . ?
C19 C28 C30 C26 0.3(5) . . . . ?
C19 C41 C32 C26 -0.5(5) . . . . ?
C19 B42 C21 C25 33.9(4) . . . . ?
C19 B42 C36 C34 12.6(4) . . . . ?
C19 B42 C36 C35 -171.2(3) . . . . ?
C20 C24 C29 C51 0.5(4) . . . . ?
C20 C43 C37 C51 -0.6(4) . . . . ?
C20 B49 C23 C53 4.9(4) . . . . ?
C20 B49 C23 C60 -175.4(4) . . . . ?
C20 B49 C25 C21 26.1(4) . . . . ?
C21 C25 B49 C23 -160.6(3) . . . . ?
C21 B42 C36 C34 -160.9(3) . . . . ?
C21 B42 C36 C35 15.3(4) . . . . ?
F22 C60 C23 B49 1.2(5) . . . . ?
F22 C60 C23 C53 -179.0(4) . . . . ?
F22 C60 C64 F40 -0.9(5) . . . . ?
F22 C60 C64 C56 -179.8(4) . . . . ?
C23 C53 C62 C56 1.1(5) . . . . ?
C23 C60 C64 F40 179.9(5) . . . . ?
C23 C60 C64 C56 0.9(5) . . . . ?
C24 C29 C51 C37 -0.1(4) . . . . ?
C27 C46 C59 C54 1.0(4) . . . . ?
C27 C52 C39 C54 1.6(4) . . . . ?
C29 C51 C37 C43 0.2(4) . . . . ?
C31 C50 C55 C63 -1.1(4) . . . . ?
C31 C65 C66 C63 -1.2(5) . . . . ?
C33 C34 C36 C35 -3.8(4) . . . . ?
C33 C34 C36 B42 172.8(3) . . . . ?
C33 C44 C38 C35 -2.0(4) . . . . ?
C34 C36 C35 C38 2.9(4) . . . . ?
C39 C54 C59 C46 -0.0(4) . . . . ?
F40 C64 C56 C62 180.0(4) . . . . ?
C45 C47 C57 C58 -0.3(5) . . . . ?
C45 C48 C61 C58 -0.1(5) . . . . ?
C47 C57 C58 C61 -0.1(5) . . . . ?
C48 C61 C58 C57 0.3(5) . . . . ?
C50 C55 C63 C66 -0.3(5) . . . . ?
C53 C62 C56 C64 0.1(5) . . . . ?
C55 C63 C66 C65 1.4(5) . . . . ?


_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_FIN_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2386099'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         '2(C H2 Cl2), C38 H16 B2 F20 N2'
_chemical_formula_sum            'C40 H20 B2 Cl4 F20 N2'
_chemical_formula_weight         1072.045
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
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_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                   13.6514(13)
_cell_length_b                   22.8589(15)
_cell_length_c                   14.2902(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.044(5)
_cell_angle_gamma                90
_cell_volume                     4103.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6271
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.36
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       rods
_exptl_crystal_F_000             2132.443
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_av_unetI/netI     0.1359
_diffrn_reflns_Laue_measured_fraction_full 0.9570
_diffrn_reflns_Laue_measured_fraction_max 0.9570
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36922
_diffrn_reflns_point_group_measured_fraction_full 0.9570
_diffrn_reflns_point_group_measured_fraction_max 0.9570
_diffrn_reflns_theta_full        24.9971
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.9570
_diffrn_measured_fraction_theta_max 0.9570
_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_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -16
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -8
_reflns_number_gt                3978
_reflns_number_total             6917
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.4824
_refine_diff_density_min         -1.2698
_refine_diff_density_rms         0.2796
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             11.6400
_refine_ls_goodness_of_fit_ref   1.0988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     621
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.1059
_refine_ls_restrained_S_all      1.0988
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1314P)²+9.2218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2748
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C39(H39a,H39b), C40(H40a,H40b), N1(H1a,H1b)
2.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C36(H36), C35(H35), C34(H34), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32)
;
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
Cl2 Cl 0.8070(2) -0.03667(11) 0.50869(19) 0.0624(8) Uani 1.000000 .
Cl1 Cl 0.6635(2) 0.03973(13) 0.5597(2) 0.0767(9) Uani 1.000000 .
Cl4 Cl 0.4409(3) 0.37273(11) 0.3009(2) 0.0892(11) Uani 1.000000 .
Cl3 Cl 0.3748(3) 0.47974(16) 0.3655(3) 0.1001(12) Uani 1.000000 .
F16 F 0.7465(3) 0.22169(16) 0.7119(3) 0.0250(10) Uani 1.000000 .
F10 F 0.3206(3) 0.37543(16) 0.8617(3) 0.0287(10) Uani 1.000000 .
F15 F 0.6467(4) 0.36918(18) 0.5830(3) 0.0330(11) Uani 1.000000 .
F20 F 0.4030(3) 0.28914(17) 0.4935(3) 0.0276(10) Uani 1.000000 .
F5 F 0.2539(3) 0.20577(17) 0.7800(3) 0.0272(10) Uani 1.000000 .
F17 F 0.7667(3) 0.17073(17) 0.5542(3) 0.0320(10) Uani 1.000000 .
F6 F 0.2057(3) 0.29185(17) 0.5321(3) 0.0282(10) Uani 1.000000 .
F11 F 0.7470(3) 0.31702(18) 0.9289(3) 0.0320(11) Uani 1.000000 .
F1 F 0.5554(3) 0.3242(2) 0.9573(3) 0.0381(11) Uani 1.000000 .
F19 F 0.4291(3) 0.23889(19) 0.3397(3) 0.0337(11) Uani 1.000000 .
F7 F 0.0372(3) 0.36260(19) 0.4718(3) 0.0365(11) Uani 1.000000 .
F12 F 0.9154(4) 0.3866(2) 0.9785(3) 0.0413(12) Uani 1.000000 .
F9 F 0.1522(4) 0.44327(19) 0.8004(3) 0.0394(12) Uani 1.000000 .
F4 F 0.2576(4) 0.16683(19) 0.9557(3) 0.0415(12) Uani 1.000000 .
F18 F 0.6089(4) 0.1793(2) 0.3642(3) 0.0395(12) Uani 1.000000 .
F13 F 0.9541(4) 0.4479(2) 0.8334(4) 0.0439(12) Uani 1.000000 .
F2 F 0.5544(4) 0.2862(2) 1.1312(3) 0.0481(13) Uani 1.000000 .
F3 F 0.4075(4) 0.2061(2) 1.1351(3) 0.0481(13) Uani 1.000000 .
F8 F 0.0076(4) 0.4397(2) 0.6030(4) 0.0463(13) Uani 1.000000 .
F14 F 0.8159(4) 0.4381(2) 0.6359(3) 0.0453(13) Uani 1.000000 .
N1 N 0.3712(4) 0.2336(2) 0.6724(4) 0.0169(13) Uani 1.000000 .
N2 N 0.6058(6) 0.2425(2) 0.8012(5) 0.0164(13) Uani 1.000000 .
C24 C 0.4983(5) 0.2616(3) 0.5143(5) 0.0155(15) Uani 1.000000 .
C20 C 0.6646(5) 0.2281(3) 0.6198(5) 0.0177(15) Uani 1.000000 .
C23 C 0.5065(6) 0.2353(3) 0.4316(5) 0.0214(16) Uani 1.000000 .
C38 C 0.5507(5) 0.1871(3) 0.7681(5) 0.0154(15) Uani 1.000000 .
C1 C 0.4051(5) 0.2667(3) 0.8574(5) 0.0179(15) Uani 1.000000 .
C33 C 0.4415(6) 0.1828(3) 0.7114(5) 0.0160(15) Uani 1.000000 .
C25 C 0.4803(5) 0.3320(3) 0.7257(5) 0.0181(16) Uani 1.000000 .
C13 C 0.6872(5) 0.3378(3) 0.7527(5) 0.0181(16) Uani 1.000000 .
C19 C 0.5743(6) 0.2608(3) 0.6110(5) 0.0180(16) Uani 1.000000 .
C6 C 0.3317(6) 0.2263(3) 0.8655(5) 0.0198(16) Uani 1.000000 .
C9 C 0.1050(6) 0.3642(3) 0.5680(5) 0.0230(17) Uani 1.000000 .
C21 C 0.6765(6) 0.2002(3) 0.5386(6) 0.0244(18) Uani 1.000000 .
C7 C 0.2728(6) 0.3286(3) 0.7011(5) 0.0171(16) Uani 1.000000 .
C8 C 0.1950(6) 0.3289(3) 0.6042(5) 0.0221(17) Uani 1.000000 .
C4 C 0.4060(7) 0.2256(3) 1.0460(5) 0.0282(19) Uani 1.000000 .
C2 C 0.4793(6) 0.2848(3) 0.9510(6) 0.0248(17) Uani 1.000000 .
C18 C 0.7105(6) 0.3716(3) 0.6814(5) 0.0219(17) Uani 1.000000 .
C11 C 0.1644(6) 0.4051(3) 0.7339(5) 0.0242(18) Uani 1.000000 .
C12 C 0.2523(6) 0.3691(3) 0.7653(5) 0.0190(16) Uani 1.000000 .
C5 C 0.3317(6) 0.2061(3) 0.9561(6) 0.0246(18) Uani 1.000000 .
C14 C 0.7603(6) 0.3468(3) 0.8514(5) 0.0220(17) Uani 1.000000 .
C15 C 0.8481(6) 0.3821(3) 0.8811(5) 0.0236(17) Uani 1.000000 .
C34 C 0.3961(6) 0.1276(3) 0.6877(5) 0.0268(18) Uani 1.000000 .
C16 C 0.8673(6) 0.4134(3) 0.8071(7) 0.032(2) Uani 1.000000 .
C3 C 0.4796(6) 0.2659(3) 1.0438(5) 0.0276(18) Uani 1.000000 .
C17 C 0.7976(6) 0.4079(3) 0.7068(6) 0.0272(18) Uani 1.000000 .
C22 C 0.5979(6) 0.2047(3) 0.4439(5) 0.0219(17) Uani 1.000000 .
C37 C 0.6113(6) 0.1361(3) 0.7960(5) 0.0258(18) Uani 1.000000 .
C10 C 0.0916(6) 0.4033(3) 0.6359(6) 0.033(2) Uani 1.000000 .
C27 C 0.3944(7) 0.4369(3) 0.6777(8) 0.039(2) Uani 1.000000 .
C36 C 0.5650(7) 0.0818(3) 0.7700(6) 0.0330(19) Uani 1.000000 .
C35 C 0.4574(7) 0.0772(3) 0.7169(6) 0.034(2) Uani 1.000000 .
B2 B 0.5804(7) 0.2961(3) 0.7169(6) 0.0187(18) Uani 1.000000 .
B1 B 0.3870(7) 0.2930(3) 0.7433(6) 0.0181(18) Uani 1.000000 .
C32 C 0.3066(8) 0.4643(4) 0.5959(7) 0.047(2) Uani 1.000000 .
C26 C 0.4402(7) 0.3822(3) 0.6465(6) 0.037(2) Uani 1.000000 .
C30 C 0.3105(9) 0.5387(4) 0.7172(9) 0.062(3) Uani 1.000000 .
C28 C 0.4375(9) 0.4629(4) 0.7700(7) 0.052(3) Uani 1.000000 .
C31 C 0.2643(8) 0.5175(4) 0.6214(9) 0.055(3) Uani 1.000000 .
C39 C 0.7891(9) 0.0332(4) 0.5494(9) 0.066(3) Uani 1.000000 .
C40 C 0.4796(8) 0.4341(4) 0.3772(8) 0.058(3) Uani 1.000000 .
C29 C 0.3969(10) 0.5129(5) 0.7887(9) 0.069(3) Uani 1.000000 .
H2a H 0.670(6) 0.236(3) 0.824(5) 0.01(2) Uiso 1.000000 .
H37 H 0.6859(6) 0.1389(3) 0.8337(5) 0.031(2) Uiso 1.000000 R
H36 H 0.6077(7) 0.0475(3) 0.7890(6) 0.040(2) Uiso 1.000000 R
H35 H 0.4249(7) 0.0398(3) 0.7001(6) 0.041(2) Uiso 1.000000 R
H34 H 0.3215(6) 0.1242(3) 0.6506(5) 0.032(2) Uiso 1.000000 R
H28 H 0.4973(9) 0.4455(4) 0.8222(7) 0.062(3) Uiso 1.000000 R
H29 H 0.4295(10) 0.5307(5) 0.8537(9) 0.082(4) Uiso 1.000000 R
H30 H 0.2815(9) 0.5726(4) 0.7349(9) 0.074(4) Uiso 1.000000 R
H31 H 0.2053(8) 0.5370(4) 0.5718(9) 0.066(3) Uiso 1.000000 R
H32 H 0.2783(8) 0.4484(4) 0.5292(7) 0.056(3) Uiso 1.000000 R
H25 H 0.5144(5) 0.3535(3) 0.7916(5) 0.0217(19) Uiso 1.000000 R
H26a H 0.3846(7) 0.3661(3) 0.5839(6) 0.045(2) Uiso 1.000000 R
H26b H 0.5003(7) 0.3948(3) 0.6288(6) 0.045(2) Uiso 1.000000 R
H39a H 0.8468(9) 0.0413(4) 0.6163(9) 0.079(4) Uiso 1.000000 R
H39b H 0.7938(9) 0.0626(4) 0.5005(9) 0.079(4) Uiso 1.000000 R
H40a H 0.5150(8) 0.4216(4) 0.4491(8) 0.070(3) Uiso 1.000000 R
H40b H 0.5322(8) 0.4562(4) 0.3594(8) 0.070(3) Uiso 1.000000 R
H2b H 0.599(7) 0.251(4) 0.857(7) 0.05(3) Uiso 1.000000 .
H1a H 0.3767(4) 0.2449(2) 0.6128(4) 0.0202(15) Uiso 1.000000 R
H1b H 0.3025(4) 0.2208(2) 0.6554(4) 0.0202(15) 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
Cl2 C39 1.748(10) . ?
Cl1 C39 1.785(11) . ?
Cl4 C40 1.729(10) . ?
Cl3 C40 1.725(11) . ?
F16 C20 1.360(8) . ?
F10 C12 1.335(8) . ?
F15 C18 1.334(8) . ?
F20 C24 1.370(7) . ?
F5 C6 1.351(8) . ?
F17 C21 1.344(8) . ?
F6 C8 1.385(8) . ?
F11 C14 1.371(8) . ?
F1 C2 1.350(8) . ?
F19 C23 1.327(8) . ?
F7 C9 1.324(8) . ?
F12 C15 1.338(8) . ?
F9 C11 1.347(8) . ?
F4 C5 1.350(8) . ?
F18 C22 1.339(7) . ?
F13 C16 1.347(8) . ?
F2 C3 1.348(8) . ?
F3 C4 1.343(8) . ?
F8 C10 1.344(8) . ?
F14 C17 1.329(8) . ?
N1 C33 1.469(8) . ?
N1 B1 1.658(9) . ?
N1 H1a 0.9200 . ?
N1 H1b 0.9200 . ?
N2 C38 1.455(8) . ?
N2 B2 1.657(9) . ?
N2 H2a 0.82(7) . ?
N2 H2b 0.87(9) . ?
C24 C23 1.369(9) . ?
C24 C19 1.365(9) . ?
C20 C19 1.405(9) . ?
C20 C21 1.387(9) . ?
C23 C22 1.381(10) . ?
C38 C33 1.394(10) . ?
C38 C37 1.394(9) . ?
C1 C6 1.401(10) . ?
C1 C2 1.388(10) . ?
C1 B1 1.663(10) . ?
C33 C34 1.387(9) . ?
C25 B2 1.640(10) . ?
C25 B1 1.653(10) . ?
C25 C26 1.554(10) . ?
C25 H25 1.0000 . ?
C13 C18 1.411(9) . ?
C13 C14 1.387(10) . ?
C13 B2 1.647(10) . ?
C19 B2 1.687(10) . ?
C6 C5 1.374(9) . ?
C9 C8 1.389(10) . ?
C9 C10 1.383(11) . ?
C21 C22 1.363(10) . ?
C7 C8 1.376(10) . ?
C7 C12 1.406(9) . ?
C7 B1 1.649(11) . ?
C4 C5 1.363(10) . ?
C4 C3 1.373(11) . ?
C2 C3 1.392(10) . ?
C18 C17 1.376(10) . ?
C11 C12 1.377(10) . ?
C11 C10 1.364(11) . ?
C14 C15 1.367(10) . ?
C15 C16 1.385(10) . ?
C34 C35 1.388(10) . ?
C34 H34 0.9500 . ?
C16 C17 1.381(11) . ?
C37 C36 1.377(10) . ?
C37 H37 0.9500 . ?
C27 C32 1.448(12) . ?
C27 C26 1.540(11) . ?
C27 C28 1.353(12) . ?
C36 C35 1.368(12) . ?
C36 H36 0.9500 . ?
C35 H35 0.9500 . ?
C32 C31 1.453(13) . ?
C32 H32 0.9500 . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C30 C31 1.353(14) . ?
C30 C29 1.356(15) . ?
C30 H30 0.9500 . ?
C28 C29 1.343(14) . ?
C28 H28 0.9500 . ?
C31 H31 0.9500 . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C40 H40a 0.9900 . ?
C40 H40b 0.9900 . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 N1 C33 120.4(5) . . ?
H1a N1 C33 107.2(3) . . ?
H1a N1 B1 107.2(3) . . ?
H1b N1 C33 107.2(3) . . ?
H1b N1 B1 107.2(3) . . ?
H1b N1 H1a 106.9 . . ?
B2 N2 C38 118.2(5) . . ?
H2a N2 C38 107(5) . . ?
H2a N2 B2 108(5) . . ?
H2b N2 C38 106(6) . . ?
H2b N2 B2 115(6) . . ?
H2b N2 H2a 100(7) . . ?
C23 C24 F20 113.9(6) . . ?
C19 C24 F20 120.5(6) . . ?
C19 C24 C23 125.6(6) . . ?
C19 C20 F16 120.2(6) . . ?
C21 C20 F16 116.0(6) . . ?
C21 C20 C19 123.8(6) . . ?
C24 C23 F19 121.7(6) . . ?
C22 C23 F19 119.2(6) . . ?
C22 C23 C24 119.1(6) . . ?
C33 C38 N2 123.3(6) . . ?
C37 C38 N2 117.5(6) . . ?
C37 C38 C33 119.2(6) . . ?
C2 C1 C6 113.1(6) . . ?
B1 C1 C6 118.9(6) . . ?
B1 C1 C2 127.6(6) . . ?
C38 C33 N1 123.8(5) . . ?
C34 C33 N1 117.6(6) . . ?
C34 C33 C38 118.6(6) . . ?
B1 C25 B2 117.2(5) . . ?
C26 C25 B2 112.3(5) . . ?
C26 C25 B1 115.9(6) . . ?
H25 C25 B2 102.9(4) . . ?
H25 C25 B1 102.9(3) . . ?
H25 C25 C26 102.9(4) . . ?
C14 C13 C18 112.1(6) . . ?
B2 C13 C18 121.0(6) . . ?
B2 C13 C14 126.8(6) . . ?
C20 C19 C24 112.9(6) . . ?
B2 C19 C24 130.7(6) . . ?
B2 C19 C20 116.2(6) . . ?
C1 C6 F5 119.3(6) . . ?
C5 C6 F5 116.4(6) . . ?
C5 C6 C1 124.3(7) . . ?
C8 C9 F7 121.9(6) . . ?
C10 C9 F7 121.1(7) . . ?
C10 C9 C8 117.0(7) . . ?
C20 C21 F17 119.4(7) . . ?
C22 C21 F17 121.1(6) . . ?
C22 C21 C20 119.4(7) . . ?
C12 C7 C8 112.3(6) . . ?
B1 C7 C8 128.1(6) . . ?
B1 C7 C12 119.2(6) . . ?
C9 C8 F6 114.4(6) . . ?
C7 C8 F6 118.7(6) . . ?
C7 C8 C9 126.9(6) . . ?
C5 C4 F3 120.9(7) . . ?
C3 C4 F3 120.4(7) . . ?
C3 C4 C5 118.7(6) . . ?
C1 C2 F1 120.9(6) . . ?
C3 C2 F1 115.3(6) . . ?
C3 C2 C1 123.7(7) . . ?
C13 C18 F15 119.9(6) . . ?
C17 C18 F15 116.3(6) . . ?
C17 C18 C13 123.7(7) . . ?
C12 C11 F9 119.4(6) . . ?
C10 C11 F9 120.1(7) . . ?
C10 C11 C12 120.5(6) . . ?
C7 C12 F10 120.5(6) . . ?
C11 C12 F10 116.0(6) . . ?
C11 C12 C7 123.5(6) . . ?
C6 C5 F4 119.7(7) . . ?
C4 C5 F4 120.1(6) . . ?
C4 C5 C6 120.2(7) . . ?
C13 C14 F11 118.5(6) . . ?
C15 C14 F11 114.7(6) . . ?
C15 C14 C13 126.7(6) . . ?
C14 C15 F12 122.0(6) . . ?
C16 C15 F12 119.7(7) . . ?
C16 C15 C14 118.2(7) . . ?
C35 C34 C33 121.5(7) . . ?
H34 C34 C33 119.3(4) . . ?
H34 C34 C35 119.3(5) . . ?
C15 C16 F13 119.9(7) . . ?
C17 C16 F13 121.1(7) . . ?
C17 C16 C15 119.0(7) . . ?
C4 C3 F2 120.3(6) . . ?
C2 C3 F2 119.7(7) . . ?
C2 C3 C4 120.0(7) . . ?
C18 C17 F14 120.8(7) . . ?
C16 C17 F14 119.0(7) . . ?
C16 C17 C18 120.2(7) . . ?
C23 C22 F18 120.6(6) . . ?
C21 C22 F18 120.4(6) . . ?
C21 C22 C23 119.1(6) . . ?
C36 C37 C38 121.2(7) . . ?
H37 C37 C38 119.4(4) . . ?
H37 C37 C36 119.4(5) . . ?
C9 C10 F8 118.9(7) . . ?
C11 C10 F8 121.3(7) . . ?
C11 C10 C9 119.7(7) . . ?
C26 C27 C32 114.7(8) . . ?
C28 C27 C32 120.3(8) . . ?
C28 C27 C26 124.6(8) . . ?
C35 C36 C37 119.8(7) . . ?
H36 C36 C37 120.1(5) . . ?
H36 C36 C35 120.1(4) . . ?
C36 C35 C34 119.6(7) . . ?
H35 C35 C34 120.2(5) . . ?
H35 C35 C36 120.2(4) . . ?
C25 B2 N2 104.9(5) . . ?
C13 B2 N2 107.1(6) . . ?
C13 B2 C25 110.4(5) . . ?
C19 B2 N2 102.8(5) . . ?
C19 B2 C25 123.9(6) . . ?
C19 B2 C13 106.4(5) . . ?
C1 B1 N1 103.7(5) . . ?
C25 B1 N1 105.8(5) . . ?
C25 B1 C1 121.1(6) . . ?
C7 B1 N1 107.7(5) . . ?
C7 B1 C1 107.1(5) . . ?
C7 B1 C25 110.6(5) . . ?
C31 C32 C27 116.4(8) . . ?
H32 C32 C27 121.8(5) . . ?
H32 C32 C31 121.8(6) . . ?
C27 C26 C25 117.1(6) . . ?
H26a C26 C25 108.0(4) . . ?
H26a C26 C27 108.0(5) . . ?
H26b C26 C25 108.0(4) . . ?
H26b C26 C27 108.0(4) . . ?
H26b C26 H26a 107.3 . . ?
C29 C30 C31 122.1(9) . . ?
H30 C30 C31 118.9(6) . . ?
H30 C30 C29 118.9(7) . . ?
C29 C28 C27 120.8(10) . . ?
H28 C28 C27 119.6(5) . . ?
H28 C28 C29 119.6(7) . . ?
C30 C31 C32 118.6(9) . . ?
H31 C31 C32 120.7(6) . . ?
H31 C31 C30 120.7(6) . . ?
Cl1 C39 Cl2 111.6(6) . . ?
H39a C39 Cl2 109.3(4) . . ?
H39a C39 Cl1 109.3(4) . . ?
H39b C39 Cl2 109.3(4) . . ?
H39b C39 Cl1 109.3(4) . . ?
H39b C39 H39a 108.0 . . ?
Cl3 C40 Cl4 113.1(6) . . ?
H40a C40 Cl4 109.0(3) . . ?
H40a C40 Cl3 109.0(4) . . ?
H40b C40 Cl4 109.0(4) . . ?
H40b C40 Cl3 109.0(4) . . ?
H40b C40 H40a 107.8 . . ?
C28 C29 C30 121.6(11) . . ?
H29 C29 C30 119.2(7) . . ?
H29 C29 C28 119.2(7) . . ?

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
F16 C20 C19 C24 -178.2(6) . . . . ?
F16 C20 C19 B2 6.0(7) . . . . ?
F16 C20 C21 F17 -2.0(6) . . . . ?
F16 C20 C21 C22 -179.9(6) . . . . ?
F10 C12 C7 C8 -178.9(6) . . . . ?
F10 C12 C7 B1 -5.1(7) . . . . ?
F10 C12 C11 F9 -0.3(7) . . . . ?
F10 C12 C11 C10 177.9(6) . . . . ?
F15 C18 C13 C14 -178.5(6) . . . . ?
F15 C18 C13 B2 -1.3(7) . . . . ?
F15 C18 C17 F14 -0.6(7) . . . . ?
F15 C18 C17 C16 179.4(6) . . . . ?
F20 C24 C23 F19 2.4(6) . . . . ?
F20 C24 C23 C22 -178.1(5) . . . . ?
F20 C24 C19 C20 176.8(6) . . . . ?
F20 C24 C19 B2 -8.2(8) . . . . ?
F5 C6 C1 C2 178.9(6) . . . . ?
F5 C6 C1 B1 6.1(7) . . . . ?
F5 C6 C5 F4 1.2(7) . . . . ?
F5 C6 C5 C4 -178.5(6) . . . . ?
F17 C21 C20 C19 178.8(6) . . . . ?
F17 C21 C22 F18 0.4(7) . . . . ?
F17 C21 C22 C23 179.9(6) . . . . ?
F6 C8 C9 F7 -1.3(7) . . . . ?
F6 C8 C9 C10 -178.2(6) . . . . ?
F6 C8 C7 C12 178.9(6) . . . . ?
F6 C8 C7 B1 5.8(8) . . . . ?
F11 C14 C13 C18 179.5(6) . . . . ?
F11 C14 C13 B2 2.5(8) . . . . ?
F11 C14 C15 F12 0.4(7) . . . . ?
F11 C14 C15 C16 179.7(6) . . . . ?
F1 C2 C1 C6 -179.3(6) . . . . ?
F1 C2 C1 B1 -7.2(8) . . . . ?
F1 C2 C3 F2 -1.4(7) . . . . ?
F1 C2 C3 C4 -179.5(6) . . . . ?
F19 C23 C24 C19 -179.1(6) . . . . ?
F19 C23 C22 F18 0.7(7) . . . . ?
F19 C23 C22 C21 -178.9(6) . . . . ?
F7 C9 C8 C7 177.1(6) . . . . ?
F7 C9 C10 F8 0.6(7) . . . . ?
F7 C9 C10 C11 -178.2(7) . . . . ?
F12 C15 C14 C13 -178.2(6) . . . . ?
F12 C15 C16 F13 0.5(7) . . . . ?
F12 C15 C16 C17 179.4(6) . . . . ?
F9 C11 C12 C7 -178.9(6) . . . . ?
F9 C11 C10 F8 0.9(8) . . . . ?
F9 C11 C10 C9 179.7(6) . . . . ?
F4 C5 C6 C1 -179.6(6) . . . . ?
F4 C5 C4 F3 0.5(8) . . . . ?
F4 C5 C4 C3 -179.4(6) . . . . ?
F18 C22 C23 C24 -178.9(6) . . . . ?
F18 C22 C21 C20 178.3(6) . . . . ?
F13 C16 C15 C14 -178.8(6) . . . . ?
F13 C16 C17 F14 -1.2(8) . . . . ?
F13 C16 C17 C18 178.7(6) . . . . ?
F2 C3 C4 F3 0.2(8) . . . . ?
F2 C3 C4 C5 -179.9(7) . . . . ?
F2 C3 C2 C1 -179.6(6) . . . . ?
F3 C4 C5 C6 -179.7(6) . . . . ?
F3 C4 C3 C2 178.3(7) . . . . ?
F8 C10 C9 C8 177.6(6) . . . . ?
F8 C10 C11 C12 -177.3(6) . . . . ?
F14 C17 C18 C13 179.1(6) . . . . ?
F14 C17 C16 C15 179.9(7) . . . . ?
N1 C33 C38 N2 4.8(7) . . . . ?
N1 C33 C38 C37 -176.0(6) . . . . ?
N1 C33 C34 C35 176.7(6) . . . . ?
N1 B1 C1 C6 -51.5(6) . . . . ?
N1 B1 C1 C2 136.8(5) . . . . ?
N1 B1 C25 B2 -38.6(6) . . . . ?
N1 B1 C25 C26 97.8(6) . . . . ?
N1 B1 C7 C8 -27.9(7) . . . . ?
N1 B1 C7 C12 159.4(5) . . . . ?
N2 C38 C33 C34 -177.1(6) . . . . ?
N2 C38 C37 C36 178.3(6) . . . . ?
N2 B2 C25 B1 -38.6(6) . . . . ?
N2 B2 C25 C26 -176.4(5) . . . . ?
N2 B2 C13 C18 154.0(5) . . . . ?
N2 B2 C13 C14 -29.2(7) . . . . ?
N2 B2 C19 C24 128.6(5) . . . . ?
N2 B2 C19 C20 -56.5(6) . . . . ?
C24 C23 C22 C21 1.6(8) . . . . ?
C24 C19 C20 C21 1.0(7) . . . . ?
C24 C19 B2 C25 10.5(8) . . . . ?
C24 C19 B2 C13 -119.0(7) . . . . ?
C20 C19 B2 C25 -174.6(5) . . . . ?
C20 C19 B2 C13 55.9(6) . . . . ?
C20 C21 C22 C23 -2.1(8) . . . . ?
C38 C33 C34 C35 -1.6(8) . . . . ?
C38 C37 C36 C35 -0.8(8) . . . . ?
C1 C6 C5 C4 0.6(8) . . . . ?
C1 C2 C3 C4 2.3(8) . . . . ?
C1 B1 C25 B2 78.7(7) . . . . ?
C1 B1 C25 C26 -144.9(6) . . . . ?
C1 B1 C7 C8 -138.9(5) . . . . ?
C1 B1 C7 C12 48.4(6) . . . . ?
C33 C34 C35 C36 -0.2(8) . . . . ?
C25 B2 C13 C18 -92.3(6) . . . . ?
C25 B2 C13 C14 84.5(6) . . . . ?
C25 B1 C7 C8 87.3(6) . . . . ?
C25 B1 C7 C12 -85.4(6) . . . . ?
C25 C26 C27 C32 -144.8(7) . . . . ?
C25 C26 C27 C28 42.6(9) . . . . ?
C13 C18 C17 C16 -0.8(8) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C6 C5 C4 C3 0.4(8) . . . . ?
C9 C8 C7 C12 0.7(8) . . . . ?
C9 C8 C7 B1 -172.5(6) . . . . ?
C9 C10 C11 C12 1.5(9) . . . . ?
C7 C12 C11 C10 -0.7(8) . . . . ?
C18 C17 C16 C15 -0.2(8) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
C34 C35 C36 C37 1.4(9) . . . . ?
C27 C32 C31 C30 1.9(9) . . . . ?
C27 C28 C29 C30 1.3(11) . . . . ?
C32 C31 C30 C29 2.3(11) . . . . ?


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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2386102'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C23 H15 B2 F15 N2 Si'
_chemical_formula_sum            'C23 H15 B2 F15 N2 Si'
_chemical_formula_weight         654.099
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
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.08275 0.07119 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.2408(13)
_cell_length_b                   7.2508(5)
_cell_length_c                   20.1111(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.373(4)
_cell_angle_gamma                90
_cell_volume                     2631.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.26
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1305.786
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48000
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        24.9996
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.13
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                3372
_reflns_number_total             4643
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4657
_refine_diff_density_min         -0.4471
_refine_diff_density_rms         0.1174
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             18.0464
_refine_ls_goodness_of_fit_ref   1.1503
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    19
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.1503
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+4.3386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1432
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25a,H25b)
2.c Aromatic/amide H refined with riding coordinates:
 N22(H22)
2.d Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C40(H40a,H40b,H40c), C42(H42a,H42b,H42c)
;
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
Si1 Si 0.17234(6) 0.53234(16) 0.02936(5) 0.0300(3) Uani 1.000000 .
F1 F 0.25297(11) 0.9251(3) -0.13707(10) 0.0311(5) Uani 1.000000 .
F2 F 0.10756(12) 0.8297(3) -0.23569(10) 0.0330(5) Uani 1.000000 .
F3 F 0.14719(13) 0.1891(3) -0.25522(11) 0.0392(6) Uani 1.000000 .
F4 F 0.36440(12) 1.0939(3) -0.18208(11) 0.0363(5) Uani 1.000000 .
F5 F 0.29027(12) 0.4049(3) -0.27115(10) 0.0366(6) Uani 1.000000 .
F6 F -0.00758(12) 0.8071(3) -0.33480(10) 0.0369(6) Uani 1.000000 .
F7 F 0.44149(12) 0.9272(4) -0.27059(11) 0.0454(6) Uani 1.000000 .
F8 F 0.38435(13) 0.8053(3) -0.02601(12) 0.0457(6) Uani 1.000000 .
F9 F 0.40161(13) 0.5807(4) -0.31642(12) 0.0495(7) Uani 1.000000 .
F10 F 0.55765(12) 0.5457(4) 0.14202(11) 0.0464(6) Uani 1.000000 .
F11 F 0.03452(13) 0.1726(3) -0.35530(11) 0.0469(6) Uani 1.000000 .
F12 F -0.04421(12) 0.4829(4) -0.39657(11) 0.0462(6) Uani 1.000000 .
F13 F 0.50960(13) 0.8346(3) 0.06261(13) 0.0505(7) Uani 1.000000 .
F14 F 0.35525(13) 0.1933(3) 0.04463(13) 0.0480(7) Uani 1.000000 .
F15 F 0.48070(13) 0.2253(4) 0.13305(13) 0.0559(7) Uani 1.000000 .
C16 C 0.09096(19) 0.6627(5) -0.26327(17) 0.0230(8) Uani 1.000000 .
C17 C 0.26671(18) 0.6519(5) -0.19994(16) 0.0213(8) Uani 1.000000 .
N18 N 0.23260(18) 0.3341(4) -0.15164(16) 0.0268(7) Uani 1.000000 .
C19 C 0.28879(18) 0.8287(5) -0.18031(16) 0.0214(8) Uani 1.000000 .
C20 C 0.34645(19) 0.9214(5) -0.20312(17) 0.0247(8) Uani 1.000000 .
C21 C 0.38547(19) 0.8385(5) -0.24844(18) 0.0283(9) Uani 1.000000 .
N22 N 0.29107(16) 0.3505(4) -0.09534(14) 0.0263(7) Uani 1.000000 .
H22 H 0.32844(16) 0.2726(4) -0.09191(14) 0.0315(8) Uiso 1.000000 R
C23 C 0.36469(18) 0.4990(5) 0.00647(17) 0.0250(8) Uani 1.000000 .
C24 C 0.13232(18) 0.5095(5) -0.23948(16) 0.0208(7) Uani 1.000000 .
C25 C 0.16568(18) 0.6081(5) -0.10987(16) 0.0239(8) Uani 1.000000 .
H25a H 0.12274(18) 0.5302(5) -0.10335(16) 0.0287(10) Uiso 1.000000 R
H25b H 0.14720(18) 0.7355(5) -0.11849(16) 0.0287(10) Uiso 1.000000 R
C26 C 0.1112(2) 0.3488(5) -0.27346(17) 0.0263(8) Uani 1.000000 .
C27 C 0.30752(19) 0.5766(5) -0.24710(17) 0.0242(8) Uani 1.000000 .
C28 C 0.03194(19) 0.6547(5) -0.31515(17) 0.0266(8) Uani 1.000000 .
C29 C 0.22183(18) 0.6076(5) -0.04301(17) 0.0252(8) Uani 1.000000 .
H29 H 0.23928(18) 0.7372(5) -0.03398(17) 0.0302(10) Uiso 1.000000 R
C30 C 0.0527(2) 0.3362(5) -0.32540(18) 0.0310(9) Uani 1.000000 .
C31 C 0.0132(2) 0.4906(6) -0.34603(17) 0.0295(9) Uani 1.000000 .
C32 C 0.49481(19) 0.5315(6) 0.09845(18) 0.0329(9) Uani 1.000000 .
B33 B 0.1980(2) 0.5363(6) -0.17521(19) 0.0214(9) Uani 1.000000 .
C34 C 0.4058(2) 0.6598(5) 0.01379(18) 0.0297(9) Uani 1.000000 .
C35 C 0.3656(2) 0.6641(6) -0.27112(18) 0.0309(9) Uani 1.000000 .
C36 C 0.1498(3) 0.2823(6) 0.0189(2) 0.0508(12) Uani 1.000000 .
H36a H 0.1193(14) 0.2622(9) -0.0248(7) 0.0762(18) Uiso 1.000000 GR
H36b H 0.1958(3) 0.2112(7) 0.0212(15) 0.0762(18) Uiso 1.000000 GR
H36c H 0.1224(15) 0.2422(12) 0.0548(9) 0.0762(18) Uiso 1.000000 GR
C37 C 0.3923(2) 0.3548(5) 0.04771(19) 0.0322(9) Uani 1.000000 .
C38 C 0.4564(2) 0.3684(6) 0.09370(19) 0.0353(10) Uani 1.000000 .
C39 C 0.4701(2) 0.6782(6) 0.05827(19) 0.0328(9) Uani 1.000000 .
C40 C 0.0864(2) 0.6714(6) 0.0269(2) 0.0414(11) Uani 1.000000 .
H40a H 0.0995(2) 0.8013(8) 0.0352(14) 0.0621(16) Uiso 1.000000 GR
H40b H 0.0564(7) 0.659(3) -0.0175(5) 0.0621(16) Uiso 1.000000 GR
H40c H 0.0581(8) 0.627(3) 0.0615(9) 0.0621(16) Uiso 1.000000 GR
B41 B 0.2902(2) 0.4868(6) -0.0459(2) 0.0255(9) Uani 1.000000 .
C42 C 0.2311(3) 0.5700(8) 0.1122(2) 0.0568(14) Uani 1.000000 .
H42a H 0.2727(11) 0.483(3) 0.1172(7) 0.085(2) Uiso 1.000000 GR
H42b H 0.2503(15) 0.6965(16) 0.1144(7) 0.085(2) Uiso 1.000000 GR
H42c H 0.2014(5) 0.550(5) 0.1484(2) 0.085(2) Uiso 1.000000 GR
H18a H 0.1980(19) 0.256(5) -0.1419(16) 0.015(9) Uiso 1.000000 .
H18b H 0.257(2) 0.275(7) -0.183(2) 0.057(14) Uiso 1.000000 .


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
Si1 C29 1.901(4) . ?
Si1 C36 1.864(5) . ?
Si1 C40 1.858(4) . ?
Si1 C42 1.865(4) . ?
F1 C19 1.356(4) . ?
F2 C16 1.348(4) . ?
F3 C26 1.355(4) . ?
F4 C20 1.345(4) . ?
F5 C27 1.356(4) . ?
F6 C28 1.347(4) . ?
F7 C21 1.338(4) . ?
F8 C34 1.347(4) . ?
F9 C35 1.342(4) . ?
F10 C32 1.342(4) . ?
F11 C30 1.349(4) . ?
F12 C31 1.351(4) . ?
F13 C39 1.340(4) . ?
F14 C37 1.349(4) . ?
F15 C38 1.341(4) . ?
C16 C24 1.388(5) . ?
C16 C28 1.387(5) . ?
C17 C19 1.383(5) . ?
C17 C27 1.399(5) . ?
C17 B33 1.643(5) . ?
N18 N22 1.443(4) . ?
N18 B33 1.639(5) . ?
N18 H18a 0.89(4) . ?
N18 H18b 0.94(5) . ?
C19 C20 1.382(5) . ?
C20 C21 1.374(5) . ?
C21 C35 1.375(5) . ?
N22 H22 0.8800 . ?
N22 B41 1.404(5) . ?
C23 C34 1.383(5) . ?
C23 C37 1.383(5) . ?
C23 B41 1.596(5) . ?
C24 C26 1.377(5) . ?
C24 B33 1.641(5) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C25 C29 1.567(5) . ?
C25 B33 1.604(5) . ?
C26 C30 1.384(5) . ?
C27 C35 1.381(5) . ?
C28 C31 1.363(5) . ?
C29 H29 1.0000 . ?
C29 B41 1.532(6) . ?
C30 C31 1.362(5) . ?
C32 C38 1.371(6) . ?
C32 C39 1.372(6) . ?
C34 C39 1.374(5) . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C36 H36c 0.9800 . ?
C37 C38 1.384(5) . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C42 H42a 0.9800 . ?
C42 H42b 0.9800 . ?
C42 H42c 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
C36 Si1 C29 108.32(18) . . ?
C40 Si1 C29 108.42(18) . . ?
C40 Si1 C36 110.7(2) . . ?
C42 Si1 C29 111.48(18) . . ?
C42 Si1 C36 109.4(2) . . ?
C42 Si1 C40 108.5(2) . . ?
C24 C16 F2 119.9(3) . . ?
C28 C16 F2 116.8(3) . . ?
C28 C16 C24 123.3(3) . . ?
C27 C17 C19 113.2(3) . . ?
B33 C17 C19 126.1(3) . . ?
B33 C17 C27 120.7(3) . . ?
B33 N18 N22 111.3(3) . . ?
H18a N18 N22 110(2) . . ?
H18a N18 B33 112(2) . . ?
H18b N18 N22 101(3) . . ?
H18b N18 B33 114(3) . . ?
H18b N18 H18a 107(4) . . ?
C17 C19 F1 120.9(3) . . ?
C20 C19 F1 115.0(3) . . ?
C20 C19 C17 124.1(3) . . ?
C19 C20 F4 120.7(3) . . ?
C21 C20 F4 119.3(3) . . ?
C21 C20 C19 120.0(3) . . ?
C20 C21 F7 120.3(3) . . ?
C35 C21 F7 120.6(3) . . ?
C35 C21 C20 119.0(3) . . ?
H22 N22 N18 118.97(18) . . ?
B41 N22 N18 122.1(3) . . ?
B41 N22 H22 119.0(2) . . ?
C37 C23 C34 115.4(3) . . ?
B41 C23 C34 120.9(3) . . ?
B41 C23 C37 123.7(3) . . ?
C26 C24 C16 114.1(3) . . ?
B33 C24 C16 118.3(3) . . ?
B33 C24 C26 127.6(3) . . ?
H25b C25 H25a 107.5 . . ?
C29 C25 H25a 108.41(18) . . ?
C29 C25 H25b 108.41(19) . . ?
B33 C25 H25a 108.41(19) . . ?
B33 C25 H25b 108.41(19) . . ?
B33 C25 C29 115.5(3) . . ?
C24 C26 F3 120.0(3) . . ?
C30 C26 F3 116.0(3) . . ?
C30 C26 C24 124.0(3) . . ?
C17 C27 F5 118.8(3) . . ?
C35 C27 F5 116.6(3) . . ?
C35 C27 C17 124.7(3) . . ?
C16 C28 F6 120.7(3) . . ?
C31 C28 F6 119.7(3) . . ?
C31 C28 C16 119.7(3) . . ?
C25 C29 Si1 109.5(2) . . ?
H29 C29 Si1 107.74(11) . . ?
H29 C29 C25 107.74(19) . . ?
B41 C29 Si1 110.2(3) . . ?
B41 C29 C25 113.8(3) . . ?
B41 C29 H29 107.7(2) . . ?
C26 C30 F11 120.5(3) . . ?
C31 C30 F11 120.1(3) . . ?
C31 C30 C26 119.4(3) . . ?
C28 C31 F12 119.6(3) . . ?
C30 C31 F12 120.9(3) . . ?
C30 C31 C28 119.5(3) . . ?
C38 C32 F10 119.4(4) . . ?
C39 C32 F10 120.1(4) . . ?
C39 C32 C38 120.5(3) . . ?
N18 B33 C17 105.4(3) . . ?
C24 B33 C17 108.9(3) . . ?
C24 B33 N18 109.2(3) . . ?
C25 B33 C17 118.0(3) . . ?
C25 B33 N18 103.0(3) . . ?
C25 B33 C24 111.7(3) . . ?
C23 C34 F8 119.4(3) . . ?
C39 C34 F8 117.2(3) . . ?
C39 C34 C23 123.4(4) . . ?
C21 C35 F9 120.5(3) . . ?
C27 C35 F9 120.4(4) . . ?
C27 C35 C21 119.0(3) . . ?
H36a C36 Si1 109.5 . . ?
H36b C36 Si1 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 Si1 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
C23 C37 F14 119.5(3) . . ?
C38 C37 F14 117.5(3) . . ?
C38 C37 C23 123.0(4) . . ?
C32 C38 F15 120.3(3) . . ?
C37 C38 F15 120.9(4) . . ?
C37 C38 C32 118.8(4) . . ?
C32 C39 F13 119.4(3) . . ?
C34 C39 F13 121.6(4) . . ?
C34 C39 C32 119.0(4) . . ?
H40a C40 Si1 109.5 . . ?
H40b C40 Si1 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 Si1 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
C23 B41 N22 114.2(3) . . ?
C29 B41 N22 121.5(3) . . ?
C29 B41 C23 124.3(3) . . ?
H42a C42 Si1 109.5 . . ?
H42b C42 Si1 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 Si1 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 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
Si1 C29 C25 B33 -141.2(2) . . . . ?
Si1 C29 B41 N22 105.7(2) . . . . ?
Si1 C29 B41 C23 -72.8(3) . . . . ?
F1 C19 C17 C27 177.1(3) . . . . ?
F1 C19 C17 B33 -0.4(4) . . . . ?
F1 C19 C20 F4 0.7(3) . . . . ?
F1 C19 C20 C21 -178.4(3) . . . . ?
F2 C16 C24 C26 -177.9(3) . . . . ?
F2 C16 C24 B33 3.1(4) . . . . ?
F2 C16 C28 F6 -2.0(3) . . . . ?
F2 C16 C28 C31 178.7(3) . . . . ?
F3 C26 C24 C16 180.0(3) . . . . ?
F3 C26 C24 B33 -1.2(4) . . . . ?
F3 C26 C30 F11 -0.6(4) . . . . ?
F3 C26 C30 C31 179.2(3) . . . . ?
F4 C20 C19 C17 179.5(3) . . . . ?
F4 C20 C21 F7 1.1(4) . . . . ?
F4 C20 C21 C35 -178.3(3) . . . . ?
F5 C27 C17 C19 -178.9(3) . . . . ?
F5 C27 C17 B33 -1.2(4) . . . . ?
F5 C27 C35 F9 0.6(3) . . . . ?
F5 C27 C35 C21 -180.0(3) . . . . ?
F6 C28 C16 C24 178.0(3) . . . . ?
F6 C28 C31 F12 0.8(4) . . . . ?
F6 C28 C31 C30 -179.1(3) . . . . ?
F7 C21 C20 C19 -179.8(3) . . . . ?
F7 C21 C35 F9 -0.7(4) . . . . ?
F7 C21 C35 C27 179.9(3) . . . . ?
F8 C34 C23 C37 177.7(3) . . . . ?
F8 C34 C23 B41 -3.0(4) . . . . ?
F8 C34 C39 F13 0.7(4) . . . . ?
F8 C34 C39 C32 -178.4(3) . . . . ?
F9 C35 C21 C20 178.7(3) . . . . ?
F9 C35 C27 C17 180.0(3) . . . . ?
F10 C32 C38 F15 1.1(4) . . . . ?
F10 C32 C38 C37 -178.9(3) . . . . ?
F10 C32 C39 F13 0.6(4) . . . . ?
F10 C32 C39 C34 179.6(3) . . . . ?
F11 C30 C26 C24 -178.6(3) . . . . ?
F11 C30 C31 F12 -0.3(4) . . . . ?
F11 C30 C31 C28 179.6(3) . . . . ?
F12 C31 C28 C16 -179.9(3) . . . . ?
F12 C31 C30 C26 -180.0(3) . . . . ?
F13 C39 C32 C38 -178.3(3) . . . . ?
F13 C39 C34 C23 178.1(3) . . . . ?
F14 C37 C23 C34 179.1(3) . . . . ?
F14 C37 C23 B41 -0.2(4) . . . . ?
F14 C37 C38 F15 0.7(4) . . . . ?
F14 C37 C38 C32 -179.3(3) . . . . ?
F15 C38 C32 C39 180.0(4) . . . . ?
F15 C38 C37 C23 179.4(3) . . . . ?
C16 C24 C26 C30 -2.0(4) . . . . ?
C16 C24 B33 C17 -71.4(3) . . . . ?
C16 C24 B33 N18 174.0(3) . . . . ?
C16 C24 B33 C25 60.8(3) . . . . ?
C16 C28 C31 C30 0.1(4) . . . . ?
C17 C19 C20 C21 0.4(4) . . . . ?
C17 C27 C35 C21 -0.7(4) . . . . ?
C17 B33 N18 N22 62.9(3) . . . . ?
C17 B33 C24 C26 109.8(3) . . . . ?
C17 B33 C25 C29 -62.1(3) . . . . ?
N18 N22 B41 C23 -172.2(3) . . . . ?
N18 N22 B41 C29 9.2(4) . . . . ?
N18 B33 C24 C26 -4.8(4) . . . . ?
N18 B33 C25 C29 53.5(3) . . . . ?
C19 C20 C21 C35 0.9(4) . . . . ?
C20 C21 C35 C27 -0.7(4) . . . . ?
N22 B41 C23 C34 120.4(3) . . . . ?
N22 B41 C23 C37 -60.3(4) . . . . ?
N22 B41 C29 C25 -17.7(4) . . . . ?
C23 C34 C39 C32 -0.9(4) . . . . ?
C23 C37 C38 C32 -0.6(5) . . . . ?
C23 B41 C29 C25 163.8(3) . . . . ?
C24 C26 C30 C31 1.1(4) . . . . ?
C24 B33 C25 C29 170.6(3) . . . . ?
C26 C30 C31 C28 -0.1(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
