# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2296586'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C27 H17 B F10 N2'
_chemical_formula_sum            'C27 H17 B F10 N2'
_chemical_formula_weight         570.258
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                   10.5293(14)
_cell_length_b                   11.4040(15)
_cell_length_c                   12.0299(14)
_cell_angle_alpha                115.932(5)
_cell_angle_beta                 104.289(5)
_cell_angle_gamma                98.930(6)
_cell_volume                     1200.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4534
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.33
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   none
_exptl_crystal_description       block
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      .
_exptl_crystal_F_000             576.574
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21382
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        24.9978
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_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              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2989
_reflns_number_total             4239
_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         0.3972
_refine_diff_density_min         -0.3193
_refine_diff_density_rms         0.0825
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             10.1172
_refine_ls_goodness_of_fit_ref   1.0780
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.0780
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+0.4191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.1024
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C37(H37), C39(H39)
2.b Idealised Me refined as rotating group:
 C35(H35a,H35b,H35c), C40(H40a,H40b,H40c)
;
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
F1 F 0.13497(14) 0.70867(13) 0.01017(12) 0.0315(3) Uani 1.000000 .
F2 F 0.11967(14) 1.11878(14) -0.10028(13) 0.0341(4) Uani 1.000000 .
F3 F 0.31630(14) 1.16592(14) 0.11143(13) 0.0333(4) Uani 1.000000 .
F4 F 0.37023(15) 1.18630(14) 0.47610(13) 0.0355(4) Uani 1.000000 .
F5 F -0.08103(14) 0.87360(14) -0.25337(12) 0.0314(4) Uani 1.000000 .
F6 F 0.57264(14) 1.07860(14) 0.14624(12) 0.0339(4) Uani 1.000000 .
F7 F -0.06912(15) 0.67092(14) -0.19450(13) 0.0373(4) Uani 1.000000 .
F8 F 0.74016(15) 1.33362(15) 0.28149(14) 0.0429(4) Uani 1.000000 .
F9 F 0.54031(16) 1.43637(15) 0.60903(13) 0.0431(4) Uani 1.000000 .
N10 N 0.44647(18) 0.85939(18) 0.16492(16) 0.0187(4) Uani 1.000000 .
F11 F 0.72285(15) 1.51761(14) 0.51281(14) 0.0442(4) Uani 1.000000 .
C12 C 0.2402(2) 0.9397(2) 0.0749(2) 0.0183(5) Uani 1.000000 .
C13 C 0.4615(2) 1.1157(2) 0.3019(2) 0.0206(5) Uani 1.000000 .
N14 N 0.6998(2) 0.6117(2) 0.06697(18) 0.0268(5) Uani 1.000000 .
C15 C 0.0299(2) 0.7921(2) -0.1196(2) 0.0232(5) Uani 1.000000 .
C16 C 0.1245(2) 1.0172(2) -0.0720(2) 0.0228(5) Uani 1.000000 .
C17 C 0.0243(2) 0.8938(2) -0.1505(2) 0.0220(5) Uani 1.000000 .
C18 C 0.6185(2) 0.6921(2) 0.0987(2) 0.0206(5) Uani 1.000000 .
C19 C 0.6399(3) 1.3880(2) 0.4454(2) 0.0299(6) Uani 1.000000 .
C20 C 0.2269(2) 1.0378(2) 0.0372(2) 0.0204(5) Uani 1.000000 .
C21 C 0.1357(2) 0.8830(2) 0.4712(2) 0.0253(6) Uani 1.000000 .
H21 H 0.1669(2) 0.9753(2) 0.4917(2) 0.0304(7) Uiso 1.000000 R
C22 C 0.4606(2) 1.2145(2) 0.4213(2) 0.0233(5) Uani 1.000000 .
C23 C 0.5616(2) 1.1636(2) 0.2627(2) 0.0236(5) Uani 1.000000 .
C24 C 0.2651(2) 0.8164(2) 0.3158(2) 0.0206(5) Uani 1.000000 .
H24 H 0.3234(2) 0.7615(2) 0.2913(2) 0.0247(6) Uiso 1.000000 R
C25 C 0.5452(2) 0.8559(2) 0.2588(2) 0.0225(5) Uani 1.000000 .
H25 H 0.5560(2) 0.9117(2) 0.3487(2) 0.0270(6) Uiso 1.000000 R
C26 C 0.1354(2) 0.8162(2) -0.0109(2) 0.0211(5) Uani 1.000000 .
C27 C 0.1776(2) 0.7836(2) 0.3825(2) 0.0190(5) Uani 1.000000 .
B28 B 0.3543(3) 0.9594(3) 0.2094(2) 0.0194(6) Uani 1.000000 .
C29 C 0.5159(2) 0.6976(2) 0.0024(2) 0.0209(5) Uani 1.000000 .
H29 H 0.5026(2) 0.6436(2) -0.0884(2) 0.0250(6) Uiso 1.000000 R
C30 C 0.1316(2) 0.6503(2) 0.3574(2) 0.0215(5) Uani 1.000000 .
H30 H 0.1607(2) 0.5811(2) 0.2993(2) 0.0258(6) Uiso 1.000000 R
C31 C 0.2698(2) 0.9165(2) 0.2866(2) 0.0213(5) Uani 1.000000 .
H31 H 0.2134(2) 0.9718(2) 0.3166(2) 0.0255(6) Uiso 1.000000 R
C32 C 0.6298(2) 0.7767(2) 0.2314(2) 0.0236(5) Uani 1.000000 .
H32 H 0.6969(2) 0.7780(2) 0.3015(2) 0.0284(7) Uiso 1.000000 R
C33 C 0.0445(2) 0.6161(2) 0.4150(2) 0.0269(6) Uani 1.000000 .
H33 H 0.0131(2) 0.5240(2) 0.3950(2) 0.0323(7) Uiso 1.000000 R
C34 C 0.4354(2) 0.7798(2) 0.0383(2) 0.0219(5) Uani 1.000000 .
H34 H 0.3676(2) 0.7812(2) -0.0294(2) 0.0263(6) Uiso 1.000000 R
C35 C 0.6949(3) 0.5373(3) -0.0687(2) 0.0319(6) Uani 1.000000 .
H35a H 0.6024(5) 0.4737(12) -0.1257(3) 0.0478(9) Uiso 1.000000 GR
H35b H 0.7174(16) 0.6022(3) -0.0991(6) 0.0478(9) Uiso 1.000000 GR
H35c H 0.7617(12) 0.4859(13) -0.0728(3) 0.0478(9) Uiso 1.000000 GR
C36 C 0.5467(3) 1.3472(2) 0.4921(2) 0.0282(6) Uani 1.000000 .
C37 C 0.0494(3) 0.8495(3) 0.5299(2) 0.0310(6) Uani 1.000000 .
H37 H 0.0219(3) 0.9186(3) 0.5898(2) 0.0372(7) Uiso 1.000000 R
C38 C 0.6486(2) 1.2951(3) 0.3297(2) 0.0290(6) Uani 1.000000 .
C39 C 0.0030(3) 0.7151(3) 0.5013(2) 0.0294(6) Uani 1.000000 .
H39 H -0.0568(3) 0.6918(3) 0.5410(2) 0.0352(7) Uiso 1.000000 R
C40 C 0.8070(3) 0.6108(3) 0.1691(3) 0.0441(8) Uani 1.000000 .
H40a H 0.8766(10) 0.7008(6) 0.2223(11) 0.0662(12) Uiso 1.000000 GR
H40b H 0.7668(4) 0.5898(18) 0.2260(11) 0.0662(12) Uiso 1.000000 GR
H40c H 0.8500(13) 0.5411(13) 0.1278(3) 0.0662(12) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C26 1.356(2) . ?
F2 C16 1.347(3) . ?
F3 C20 1.355(3) . ?
F4 C22 1.358(3) . ?
F5 C17 1.344(2) . ?
F6 C23 1.358(2) . ?
F7 C15 1.345(3) . ?
F8 C38 1.351(3) . ?
F9 C36 1.354(3) . ?
N10 C25 1.353(3) . ?
N10 B28 1.612(3) . ?
N10 C34 1.352(3) . ?
F11 C19 1.344(3) . ?
C12 C20 1.392(3) . ?
C12 C26 1.396(3) . ?
C12 B28 1.658(3) . ?
C13 C22 1.388(3) . ?
C13 C23 1.386(3) . ?
C13 B28 1.646(3) . ?
N14 C18 1.348(3) . ?
N14 C35 1.457(3) . ?
N14 C40 1.454(3) . ?
C15 C17 1.369(3) . ?
C15 C26 1.376(3) . ?
C16 C17 1.367(3) . ?
C16 C20 1.377(3) . ?
C18 C29 1.407(3) . ?
C18 C32 1.420(3) . ?
C19 C36 1.362(3) . ?
C19 C38 1.368(3) . ?
C21 H21 0.9500 . ?
C21 C27 1.396(3) . ?
C21 C37 1.383(3) . ?
C22 C36 1.379(3) . ?
C23 C38 1.374(3) . ?
C24 H24 0.9500 . ?
C24 C27 1.468(3) . ?
C24 C31 1.330(3) . ?
C25 H25 0.9500 . ?
C25 C32 1.361(3) . ?
C27 C30 1.391(3) . ?
B28 C31 1.601(3) . ?
C29 H29 0.9500 . ?
C29 C34 1.362(3) . ?
C30 H30 0.9500 . ?
C30 C33 1.384(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C39 1.376(3) . ?
C34 H34 0.9500 . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C37 H37 0.9500 . ?
C37 C39 1.389(3) . ?
C39 H39 0.9500 . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 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
B28 N10 C25 119.13(17) . . ?
C34 N10 C25 116.43(19) . . ?
C34 N10 B28 124.41(18) . . ?
C26 C12 C20 111.9(2) . . ?
B28 C12 C20 127.7(2) . . ?
B28 C12 C26 120.25(19) . . ?
C23 C13 C22 112.6(2) . . ?
B28 C13 C22 125.7(2) . . ?
B28 C13 C23 121.63(19) . . ?
C35 N14 C18 120.83(19) . . ?
C40 N14 C18 120.94(19) . . ?
C40 N14 C35 117.74(19) . . ?
C17 C15 F7 119.6(2) . . ?
C26 C15 F7 120.9(2) . . ?
C26 C15 C17 119.5(2) . . ?
C17 C16 F2 119.5(2) . . ?
C20 C16 F2 120.7(2) . . ?
C20 C16 C17 119.8(2) . . ?
C15 C17 F5 120.2(2) . . ?
C16 C17 F5 121.0(2) . . ?
C16 C17 C15 118.8(2) . . ?
C29 C18 N14 122.3(2) . . ?
C32 C18 N14 122.4(2) . . ?
C32 C18 C29 115.3(2) . . ?
C36 C19 F11 120.3(2) . . ?
C38 C19 F11 120.6(2) . . ?
C38 C19 C36 119.1(2) . . ?
C12 C20 F3 120.43(19) . . ?
C16 C20 F3 114.65(19) . . ?
C16 C20 C12 124.9(2) . . ?
C27 C21 H21 119.41(13) . . ?
C37 C21 H21 119.41(14) . . ?
C37 C21 C27 121.2(2) . . ?
C13 C22 F4 121.2(2) . . ?
C36 C22 F4 114.68(19) . . ?
C36 C22 C13 124.1(2) . . ?
C13 C23 F6 119.0(2) . . ?
C38 C23 F6 115.8(2) . . ?
C38 C23 C13 125.1(2) . . ?
C27 C24 H24 117.22(12) . . ?
C31 C24 H24 117.22(14) . . ?
C31 C24 C27 125.6(2) . . ?
H25 C25 N10 118.23(12) . . ?
C32 C25 N10 123.5(2) . . ?
C32 C25 H25 118.23(13) . . ?
C12 C26 F1 119.40(19) . . ?
C15 C26 F1 115.5(2) . . ?
C15 C26 C12 125.1(2) . . ?
C24 C27 C21 121.9(2) . . ?
C30 C27 C21 117.5(2) . . ?
C30 C27 C24 120.5(2) . . ?
C12 B28 N10 108.61(17) . . ?
C13 B28 N10 106.32(18) . . ?
C13 B28 C12 112.28(18) . . ?
C31 B28 N10 109.86(18) . . ?
C31 B28 C12 107.11(18) . . ?
C31 B28 C13 112.61(18) . . ?
H29 C29 C18 119.72(13) . . ?
C34 C29 C18 120.6(2) . . ?
C34 C29 H29 119.72(13) . . ?
H30 C30 C27 119.27(13) . . ?
C33 C30 C27 121.5(2) . . ?
C33 C30 H30 119.27(14) . . ?
B28 C31 C24 130.9(2) . . ?
H31 C31 C24 114.55(14) . . ?
H31 C31 B28 114.55(12) . . ?
C25 C32 C18 120.4(2) . . ?
H32 C32 C18 119.78(13) . . ?
H32 C32 C25 119.78(13) . . ?
H33 C33 C30 119.88(14) . . ?
C39 C33 C30 120.2(2) . . ?
C39 C33 H33 119.88(14) . . ?
C29 C34 N10 123.8(2) . . ?
H34 C34 N10 118.12(13) . . ?
H34 C34 C29 118.12(13) . . ?
H35a C35 N14 109.5 . . ?
H35b C35 N14 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 N14 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
C19 C36 F9 119.9(2) . . ?
C22 C36 F9 120.2(2) . . ?
C22 C36 C19 119.9(2) . . ?
H37 C37 C21 119.91(14) . . ?
C39 C37 C21 120.2(2) . . ?
C39 C37 H37 119.91(14) . . ?
C19 C38 F8 120.0(2) . . ?
C23 C38 F8 120.9(2) . . ?
C23 C38 C19 119.1(2) . . ?
C37 C39 C33 119.4(2) . . ?
H39 C39 C33 120.31(14) . . ?
H39 C39 C37 120.31(14) . . ?
H40a C40 N14 109.5 . . ?
H40b C40 N14 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 N14 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 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
F1 C26 C12 C20 178.53(19) . . . . ?
F1 C26 C12 B28 -6.0(2) . . . . ?
F1 C26 C15 F7 3.0(2) . . . . ?
F1 C26 C15 C17 -178.22(18) . . . . ?
F2 C16 C17 F5 -1.9(2) . . . . ?
F2 C16 C17 C15 -179.31(19) . . . . ?
F2 C16 C20 F3 1.4(2) . . . . ?
F2 C16 C20 C12 179.71(18) . . . . ?
F3 C20 C12 C26 177.50(19) . . . . ?
F3 C20 C12 B28 2.4(3) . . . . ?
F3 C20 C16 C17 -176.73(18) . . . . ?
F4 C22 C13 C23 -179.6(2) . . . . ?
F4 C22 C13 B28 2.9(3) . . . . ?
F4 C22 C36 F9 2.4(2) . . . . ?
F4 C22 C36 C19 -178.73(19) . . . . ?
F5 C17 C15 F7 1.4(2) . . . . ?
F5 C17 C15 C26 -177.38(19) . . . . ?
F5 C17 C16 C20 176.23(19) . . . . ?
F6 C23 C13 C22 -178.8(2) . . . . ?
F6 C23 C13 B28 -1.1(3) . . . . ?
F6 C23 C38 F8 -1.2(2) . . . . ?
F6 C23 C38 C19 177.6(2) . . . . ?
F7 C15 C17 C16 178.85(19) . . . . ?
F7 C15 C26 C12 -177.96(19) . . . . ?
F8 C38 C19 F11 -0.7(3) . . . . ?
F8 C38 C19 C36 179.8(2) . . . . ?
F8 C38 C23 C13 -177.8(2) . . . . ?
F9 C36 C19 F11 -2.0(3) . . . . ?
F9 C36 C19 C38 177.4(2) . . . . ?
F9 C36 C22 C13 -178.91(19) . . . . ?
N10 C25 C32 C18 0.4(3) . . . . ?
N10 B28 C12 C20 -118.39(18) . . . . ?
N10 B28 C12 C26 66.9(2) . . . . ?
N10 B28 C13 C22 -135.00(17) . . . . ?
N10 B28 C13 C23 47.7(2) . . . . ?
N10 B28 C31 C24 -0.5(3) . . . . ?
N10 C34 C29 C18 -0.4(3) . . . . ?
F11 C19 C36 C22 179.1(2) . . . . ?
F11 C19 C38 C23 -179.6(2) . . . . ?
C12 C20 C16 C17 1.6(3) . . . . ?
C12 C26 C15 C17 0.8(3) . . . . ?
C12 B28 C13 C22 106.4(2) . . . . ?
C12 B28 C13 C23 -71.0(2) . . . . ?
C12 B28 C31 C24 117.3(2) . . . . ?
C13 C22 C36 C19 -0.0(3) . . . . ?
C13 C23 C38 C19 1.0(3) . . . . ?
C13 B28 C31 C24 -118.8(2) . . . . ?
N14 C18 C29 C34 179.7(2) . . . . ?
N14 C18 C32 C25 -179.7(2) . . . . ?
C15 C17 C16 C20 -1.2(2) . . . . ?
C21 C27 C24 C31 -28.4(3) . . . . ?
C21 C27 C30 C33 1.7(2) . . . . ?
C21 C37 C39 C33 0.5(3) . . . . ?
C24 C27 C30 C33 -177.3(2) . . . . ?
C27 C30 C33 C39 -1.2(3) . . . . ?
C30 C33 C39 C37 0.0(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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2296592'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_audit_creation_date             2023-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H39 B2 F20 P Si'
_chemical_formula_sum            'C58 H39 B2 F20 P Si'
_chemical_formula_weight         1196.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2736(9)
_cell_length_b                   16.0785(11)
_cell_length_c                   27.4383(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.278(4)
_cell_angle_gamma                90
_cell_volume                     5382.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7797
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      22.08
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71578
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.470
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5986
_reflns_number_total             9469
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         9469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+2.8081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1183
_refine_special_details          ?
_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:
 C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C35(H35), C37(H37), C46(H46), C47(H47), C51(H51), C55(H55),
 C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C64(H64), C66(H66), C68(H68),
  C71(H71), C72(H72), C73(H73)
2.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C70(H70A,H70B,
 H70C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.91605(6) 0.76319(5) 0.05011(3) 0.02144(19) Uani 1 1 d . . . . .
Si2 Si 0.55809(8) 0.59980(6) -0.17607(3) 0.0319(2) Uani 1 1 d . . . . .
F1 F 0.48107(13) 0.91667(10) -0.11371(6) 0.0299(4) Uani 1 1 d . . . . .
F2 F 0.46174(13) 0.67994(11) -0.07629(6) 0.0328(4) Uani 1 1 d . . . . .
F3 F 0.61931(14) 0.92626(10) -0.00439(6) 0.0324(4) Uani 1 1 d . . . . .
F4 F 0.86474(13) 0.86755(10) -0.10672(6) 0.0306(4) Uani 1 1 d . . . . .
F5 F 0.66062(14) 0.72246(12) -0.30513(6) 0.0390(5) Uani 1 1 d . . . . .
F6 F 0.70821(15) 1.10680(11) -0.18186(7) 0.0435(5) Uani 1 1 d . . . . .
F7 F 0.50688(14) 1.05626(11) -0.16172(6) 0.0390(5) Uani 1 1 d . . . . .
F8 F 0.41258(14) 0.82675(13) -0.19918(6) 0.0452(5) Uani 1 1 d . . . . .
F9 F 0.88693(14) 1.00932(11) -0.15323(6) 0.0400(5) Uani 1 1 d . . . . .
F10 F 0.30433(14) 0.68918(12) -0.01826(7) 0.0452(5) Uani 1 1 d . . . . .
F11 F 0.30926(16) 0.80689(13) -0.36749(7) 0.0530(6) Uani 1 1 d . . . . .
F12 F 0.30371(15) 0.81143(13) 0.05041(6) 0.0484(5) Uani 1 1 d . . . . .
F13 F 0.70289(18) 0.90480(12) -0.24528(7) 0.0523(6) Uani 1 1 d . . . . .
F14 F 0.50904(16) 0.74344(13) -0.38102(6) 0.0486(5) Uani 1 1 d . . . . .
C15 C 0.7659(2) 0.79823(18) -0.02734(10) 0.0212(7) Uani 1 1 d . . . . .
H15 H 0.811423 0.846141 -0.026201 0.025 Uiso 1 1 calc R U . . .
F16 F 0.46335(16) 0.93055(12) 0.05555(6) 0.0477(5) Uani 1 1 d . . . . .
F17 F 0.26415(15) 0.84866(13) -0.27614(7) 0.0537(6) Uani 1 1 d . . . . .
C18 C 0.5509(2) 0.80256(17) -0.04384(9) 0.0198(7) Uani 1 1 d . . . . .
F19 F 0.83270(17) 0.64663(15) -0.18028(7) 0.0582(6) Uani 1 1 d . . . . .
C20 C 0.7340(2) 0.66308(18) 0.01587(10) 0.0214(7) Uani 1 1 d . . . . .
C21 C 0.5852(2) 0.93575(19) -0.12246(10) 0.0228(7) Uani 1 1 d . . . . .
C22 C 0.4654(2) 0.74637(19) -0.04517(10) 0.0238(7) Uani 1 1 d . . . . .
C23 C 0.6964(3) 1.03476(19) -0.15761(10) 0.0286(8) Uani 1 1 d . . . . .
C24 C 0.5419(2) 0.86519(19) -0.00930(10) 0.0256(7) Uani 1 1 d . . . . .
C25 C 0.6724(2) 0.88456(17) -0.10519(9) 0.0191(6) Uani 1 1 d . . . . .
C26 C 0.6777(2) 0.71713(18) -0.10667(9) 0.0215(7) Uani 1 1 d . . . . .
H26A H 0.754711 0.715351 -0.114236 0.026 Uiso 1 1 calc R U . . .
H26B H 0.665088 0.666730 -0.087336 0.026 Uiso 1 1 calc R U . . .
C27 C 0.7715(2) 0.91297(18) -0.11837(10) 0.0225(7) Uani 1 1 d . . . . .
C28 C 0.6020(2) 0.71238(18) -0.15582(10) 0.0228(7) Uani 1 1 d . . . . .
H28 H 0.532593 0.740859 -0.149272 0.027 Uiso 1 1 calc R U . . .
C29 C 0.7952(2) 0.74168(17) 0.00730(10) 0.0186(6) Uani 1 1 d . . . . .
C30 C 0.5444(2) 0.77152(18) -0.24786(10) 0.0244(7) Uani 1 1 d . . . . .
C31 C 0.9777(2) 0.66809(19) 0.07588(10) 0.0245(7) Uani 1 1 d . . . . .
C32 C 0.3825(2) 0.7488(2) -0.01527(11) 0.0307(8) Uani 1 1 d . . . . .
C33 C 1.0133(2) 0.81937(19) 0.01723(10) 0.0237(7) Uani 1 1 d . . . . .
C34 C 0.7862(2) 0.98618(19) -0.14273(10) 0.0262(7) Uani 1 1 d . . . . .
C35 C 0.6348(2) 0.6660(2) 0.03552(10) 0.0273(7) Uani 1 1 d . . . . .
H35 H 0.604110 0.718463 0.042252 0.033 Uiso 1 1 calc R U . . .
C36 C 0.7572(2) 0.7746(2) -0.21089(10) 0.0298(8) Uani 1 1 d . . . . .
C37 C 0.7812(2) 0.87216(19) 0.09166(11) 0.0282(7) Uani 1 1 d . . . . .
H37 H 0.735735 0.864506 0.061696 0.034 Uiso 1 1 calc R U . . .
C38 C 1.0094(2) 0.7110(2) -0.05283(11) 0.0327(8) Uani 1 1 d . . . . .
H38A H 0.946702 0.722163 -0.077216 0.049 Uiso 1 1 calc R U . . .
H38B H 0.987827 0.671364 -0.028500 0.049 Uiso 1 1 calc R U . . .
H38C H 1.069536 0.687415 -0.069151 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5957(2) 1.00893(19) -0.14782(10) 0.0254(7) Uani 1 1 d . . . . .
C40 C 0.5628(2) 0.75373(19) -0.29593(11) 0.0272(7) Uani 1 1 d . . . . .
B41 B 0.6632(3) 0.7987(2) -0.07207(11) 0.0205(8) Uani 1 1 d . . . . .
C42 C 0.3813(3) 0.8098(2) 0.01915(11) 0.0326(8) Uani 1 1 d . . . . .
C43 C 1.0468(2) 0.79095(19) -0.02763(10) 0.0261(7) Uani 1 1 d . . . . .
C44 C 0.9481(2) 0.83932(19) 0.14443(11) 0.0288(8) Uani 1 1 d . . . . .
C45 C 0.9270(3) 0.6186(2) 0.10971(11) 0.0309(8) Uani 1 1 d . . . . .
C46 C 0.7774(3) 0.58518(19) 0.00664(11) 0.0300(8) Uani 1 1 d . . . . .
H46 H 0.844542 0.581560 -0.007465 0.036 Uiso 1 1 calc R U . . .
C47 C 1.0792(2) 0.64543(19) 0.06219(11) 0.0299(8) Uani 1 1 d . . . . .
H47 H 1.114545 0.680669 0.040988 0.036 Uiso 1 1 calc R U . . .
C48 C 0.4861(3) 0.7643(2) -0.33582(10) 0.0319(8) Uani 1 1 d . . . . .
C49 C 0.8799(2) 0.82882(18) 0.09963(10) 0.0240(7) Uani 1 1 d . . . . .
F50 F 0.9080(2) 0.95151(19) -0.25434(8) 0.1003(11) Uani 1 1 d . . . . .
C51 C 1.1182(3) 0.8417(2) -0.05046(11) 0.0345(8) Uani 1 1 d . . . . .
H51 H 1.141284 0.823949 -0.080719 0.041 Uiso 1 1 calc R U . . .
C52 C 0.3851(3) 0.7959(2) -0.32899(11) 0.0350(8) Uani 1 1 d . . . . .
C53 C 0.3622(2) 0.8168(2) -0.28296(12) 0.0322(8) Uani 1 1 d . . . . .
C54 C 0.4620(3) 0.8698(2) 0.02178(11) 0.0317(8) Uani 1 1 d . . . . .
C55 C 0.9118(3) 0.8936(2) 0.17857(11) 0.0359(8) Uani 1 1 d . . . . .
H55 H 0.955640 0.901182 0.208990 0.043 Uiso 1 1 calc R U . . .
B56 B 0.6344(3) 0.7527(2) -0.20250(12) 0.0233(8) Uani 1 1 d . . . . .
C57 C 1.0522(2) 0.89550(19) 0.03661(11) 0.0277(7) Uani 1 1 d . . . . .
H57 H 1.029294 0.914608 0.066623 0.033 Uiso 1 1 calc R U . . .
C58 C 0.7479(3) 0.9263(2) 0.12661(12) 0.0345(8) Uani 1 1 d . . . . .
H58 H 0.680446 0.955439 0.120760 0.041 Uiso 1 1 calc R U . . .
C59 C 0.8148(3) 0.9370(2) 0.17005(12) 0.0401(9) Uani 1 1 d . . . . .
H59 H 0.793826 0.974437 0.194129 0.048 Uiso 1 1 calc R U . . .
C60 C 0.5796(3) 0.5940(2) 0.04553(12) 0.0368(9) Uani 1 1 d . . . . .
H60 H 0.510714 0.597236 0.058152 0.044 Uiso 1 1 calc R U . . .
C61 C 1.1236(2) 0.9435(2) 0.01281(12) 0.0340(8) Uani 1 1 d . . . . .
H61 H 1.149879 0.994928 0.026529 0.041 Uiso 1 1 calc R U . . .
C62 C 0.4409(3) 0.8041(2) -0.24366(11) 0.0302(8) Uani 1 1 d . . . . .
C63 C 0.8475(3) 0.7241(3) -0.19801(12) 0.0439(10) Uani 1 1 d . . . . .
C64 C 1.0787(3) 0.5220(2) 0.11001(13) 0.0489(10) Uani 1 1 d . . . . .
H64 H 1.111832 0.470868 0.120808 0.059 Uiso 1 1 calc R U . . .
C65 C 1.0564(3) 0.7960(2) 0.15707(11) 0.0389(9) Uani 1 1 d . . . . .
H65A H 1.043568 0.737378 0.164311 0.058 Uiso 1 1 calc R U . . .
H65B H 1.096224 0.822602 0.185851 0.058 Uiso 1 1 calc R U . . .
H65C H 1.099955 0.799941 0.129265 0.058 Uiso 1 1 calc R U . . .
C66 C 1.1564(3) 0.9162(2) -0.03095(12) 0.0376(9) Uani 1 1 d . . . . .
H66 H 1.205343 0.948829 -0.047556 0.045 Uiso 1 1 calc R U . . .
C67 C 0.5935(3) 0.5265(2) -0.12466(11) 0.0381(9) Uani 1 1 d . . . . .
H67A H 0.673376 0.521439 -0.118386 0.057 Uiso 1 1 calc R U . . .
H67B H 0.561617 0.471845 -0.133230 0.057 Uiso 1 1 calc R U . . .
H67C H 0.564243 0.547430 -0.095172 0.057 Uiso 1 1 calc R U . . .
C68 C 0.7236(3) 0.5130(2) 0.01782(12) 0.0380(8) Uani 1 1 d . . . . .
H68 H 0.754895 0.460349 0.012145 0.046 Uiso 1 1 calc R U . . .
F69 F 1.03654(19) 0.6930(2) -0.19018(10) 0.1143(12) Uani 1 1 d . . . . .
C70 C 0.4070(3) 0.5999(2) -0.19303(15) 0.0582(12) Uani 1 1 d . . . . .
H70A H 0.370503 0.619480 -0.165153 0.087 Uiso 1 1 calc R U . . .
H70B H 0.382354 0.543289 -0.201731 0.087 Uiso 1 1 calc R U . . .
H70C H 0.388729 0.636849 -0.221117 0.087 Uiso 1 1 calc R U . . .
C71 C 1.1297(3) 0.5724(2) 0.07895(12) 0.0417(9) Uani 1 1 d . . . . .
H71 H 1.198843 0.557230 0.069111 0.050 Uiso 1 1 calc R U . . .
C72 C 0.6248(3) 0.5177(2) 0.03716(12) 0.0413(9) Uani 1 1 d . . . . .
H72 H 0.587862 0.468217 0.044714 0.050 Uiso 1 1 calc R U . . .
C73 C 0.9799(3) 0.5450(2) 0.12566(12) 0.0440(9) Uani 1 1 d . . . . .
H73 H 0.947113 0.509942 0.147801 0.053 Uiso 1 1 calc R U . . .
C74 C 0.9540(3) 0.7469(4) -0.20333(15) 0.0699(15) Uani 1 1 d . . . . .
C75 C 0.8242(3) 0.6420(2) 0.13171(11) 0.0385(9) Uani 1 1 d . . . . .
H75A H 0.779433 0.592248 0.134830 0.058 Uiso 1 1 calc R U . . .
H75B H 0.782508 0.682520 0.110452 0.058 Uiso 1 1 calc R U . . .
H75C H 0.843703 0.666598 0.164184 0.058 Uiso 1 1 calc R U . . .
C76 C 0.6247(4) 0.5559(2) -0.22834(12) 0.0562(11) Uani 1 1 d . . . . .
H76A H 0.618856 0.595876 -0.255457 0.084 Uiso 1 1 calc R U . . .
H76B H 0.588079 0.503939 -0.239295 0.084 Uiso 1 1 calc R U . . .
H76C H 0.702186 0.544766 -0.217736 0.084 Uiso 1 1 calc R U . . .
F77 F 1.0775(2) 0.8470(3) -0.22630(11) 0.1382(15) Uani 1 1 d . . . . .
C78 C 0.8888(4) 0.8761(3) -0.23593(13) 0.0651(14) Uani 1 1 d . . . . .
C79 C 0.7837(3) 0.8505(3) -0.23053(11) 0.0427(9) Uani 1 1 d . . . . .
C80 C 0.9741(4) 0.8236(5) -0.22177(17) 0.0843(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C29 1.822(3) . ?
P1 C31 1.815(3) . ?
P1 C33 1.814(3) . ?
P1 C49 1.813(3) . ?
Si2 C28 1.952(3) . ?
Si2 C67 1.853(3) . ?
Si2 C70 1.861(3) . ?
Si2 C76 1.866(4) . ?
F1 C21 1.360(3) . ?
F2 C22 1.365(3) . ?
F3 C24 1.363(3) . ?
F4 C27 1.366(3) . ?
F5 C40 1.351(3) . ?
F6 C23 1.351(3) . ?
F7 C39 1.350(3) . ?
F8 C62 1.355(3) . ?
F9 C34 1.352(3) . ?
F10 C32 1.352(3) . ?
F11 C52 1.341(3) . ?
F12 C42 1.350(3) . ?
F13 C79 1.350(4) . ?
F14 C48 1.344(3) . ?
C15 H15 0.9500 . ?
C15 C29 1.336(4) . ?
C15 B41 1.661(4) . ?
F16 C54 1.346(3) . ?
F17 C53 1.340(3) . ?
C18 C22 1.382(4) . ?
C18 C24 1.395(4) . ?
C18 B41 1.655(4) . ?
F19 C63 1.356(4) . ?
C20 C29 1.502(4) . ?
C20 C35 1.385(4) . ?
C20 C46 1.395(4) . ?
C21 C25 1.392(4) . ?
C21 C39 1.380(4) . ?
C22 C32 1.376(4) . ?
C23 C34 1.375(4) . ?
C23 C39 1.358(4) . ?
C24 C54 1.370(4) . ?
C25 C27 1.384(4) . ?
C25 B41 1.663(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C28 1.554(4) . ?
C26 B41 1.640(4) . ?
C27 C34 1.375(4) . ?
C28 H28 1.0000 . ?
C28 B56 1.527(4) . ?
C30 C40 1.392(4) . ?
C30 B56 1.600(4) . ?
C30 C62 1.391(4) . ?
C31 C45 1.417(4) . ?
C31 C47 1.389(4) . ?
C32 C42 1.363(4) . ?
C33 C43 1.415(4) . ?
C33 C57 1.398(4) . ?
C35 H35 0.9500 . ?
C35 C60 1.384(4) . ?
C36 B56 1.588(5) . ?
C36 C63 1.388(5) . ?
C36 C79 1.388(5) . ?
C37 H37 0.9500 . ?
C37 C49 1.394(4) . ?
C37 C58 1.389(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C43 1.507(4) . ?
C40 C48 1.374(4) . ?
C42 C54 1.378(5) . ?
C43 C51 1.395(4) . ?
C44 C49 1.419(4) . ?
C44 C55 1.389(4) . ?
C44 C65 1.507(4) . ?
C45 C73 1.397(4) . ?
C45 C75 1.505(4) . ?
C46 H46 0.9500 . ?
C46 C68 1.385(4) . ?
C47 H47 0.9500 . ?
C47 C71 1.382(4) . ?
C48 C52 1.372(4) . ?
F50 C78 1.344(5) . ?
C51 H51 0.9500 . ?
C51 C66 1.374(5) . ?
C52 C53 1.365(4) . ?
C53 C62 1.382(4) . ?
C55 H55 0.9500 . ?
C55 C59 1.377(5) . ?
C57 H57 0.9500 . ?
C57 C61 1.384(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 C72 1.376(5) . ?
C61 H61 0.9500 . ?
C61 C66 1.379(4) . ?
C63 C74 1.381(5) . ?
C64 H64 0.9500 . ?
C64 C71 1.375(5) . ?
C64 C73 1.381(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 0.9500 . ?
C68 C72 1.378(5) . ?
F69 C74 1.351(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C80 1.366(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
F77 C80 1.343(5) . ?
C78 C79 1.377(5) . ?
C78 C80 1.368(7) . ?

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
C31 P1 C29 111.50(13) . . ?
C33 P1 C29 107.91(13) . . ?
C33 P1 C31 110.15(13) . . ?
C49 P1 C29 110.19(13) . . ?
C49 P1 C31 108.91(13) . . ?
C49 P1 C33 108.13(14) . . ?
C67 Si2 C28 109.80(13) . . ?
C67 Si2 C70 109.57(17) . . ?
C67 Si2 C76 104.98(16) . . ?
C70 Si2 C28 107.87(15) . . ?
C70 Si2 C76 108.44(19) . . ?
C76 Si2 C28 116.07(15) . . ?
C29 C15 H15 114.6 . . ?
C29 C15 B41 130.7(3) . . ?
B41 C15 H15 114.6 . . ?
C22 C18 C24 111.9(3) . . ?
C22 C18 B41 129.2(3) . . ?
C24 C18 B41 118.5(3) . . ?
C35 C20 C29 120.5(3) . . ?
C35 C20 C46 118.1(3) . . ?
C46 C20 C29 121.3(3) . . ?
F1 C21 C25 120.6(3) . . ?
F1 C21 C39 115.0(2) . . ?
C39 C21 C25 124.4(3) . . ?
F2 C22 C18 120.0(2) . . ?
F2 C22 C32 114.8(3) . . ?
C32 C22 C18 125.1(3) . . ?
F6 C23 C34 120.5(3) . . ?
F6 C23 C39 120.5(3) . . ?
C39 C23 C34 119.0(3) . . ?
F3 C24 C18 118.7(3) . . ?
F3 C24 C54 116.0(3) . . ?
C54 C24 C18 125.2(3) . . ?
C21 C25 B41 125.5(3) . . ?
C27 C25 C21 112.4(3) . . ?
C27 C25 B41 122.1(2) . . ?
H26A C26 H26B 107.3 . . ?
C28 C26 H26A 108.1 . . ?
C28 C26 H26B 108.1 . . ?
C28 C26 B41 116.7(2) . . ?
B41 C26 H26A 108.1 . . ?
B41 C26 H26B 108.1 . . ?
F4 C27 C25 120.0(3) . . ?
F4 C27 C34 114.9(2) . . ?
C34 C27 C25 125.1(3) . . ?
Si2 C28 H28 105.2 . . ?
C26 C28 Si2 114.39(19) . . ?
C26 C28 H28 105.2 . . ?
B56 C28 Si2 104.10(19) . . ?
B56 C28 C26 121.4(2) . . ?
B56 C28 H28 105.2 . . ?
C15 C29 P1 117.8(2) . . ?
C15 C29 C20 125.7(2) . . ?
C20 C29 P1 116.41(19) . . ?
C40 C30 B56 121.9(3) . . ?
C62 C30 C40 113.6(3) . . ?
C62 C30 B56 124.5(3) . . ?
C45 C31 P1 122.3(2) . . ?
C47 C31 P1 117.6(2) . . ?
C47 C31 C45 120.1(3) . . ?
F10 C32 C22 120.6(3) . . ?
F10 C32 C42 119.4(3) . . ?
C42 C32 C22 119.9(3) . . ?
C43 C33 P1 122.8(2) . . ?
C57 C33 P1 117.6(2) . . ?
C57 C33 C43 119.6(3) . . ?
F9 C34 C23 120.1(3) . . ?
F9 C34 C27 120.7(3) . . ?
C27 C34 C23 119.2(3) . . ?
C20 C35 H35 119.4 . . ?
C60 C35 C20 121.2(3) . . ?
C60 C35 H35 119.4 . . ?
C63 C36 B56 125.2(3) . . ?
C63 C36 C79 113.5(3) . . ?
C79 C36 B56 121.2(3) . . ?
C49 C37 H37 119.3 . . ?
C58 C37 H37 119.3 . . ?
C58 C37 C49 121.4(3) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C38 H38A 109.5 . . ?
C43 C38 H38B 109.5 . . ?
C43 C38 H38C 109.5 . . ?
F7 C39 C21 120.4(3) . . ?
F7 C39 C23 119.7(3) . . ?
C23 C39 C21 119.9(3) . . ?
F5 C40 C30 119.5(3) . . ?
F5 C40 C48 116.3(3) . . ?
C48 C40 C30 124.2(3) . . ?
C15 B41 C25 108.4(2) . . ?
C18 B41 C15 105.0(2) . . ?
C18 B41 C25 109.5(2) . . ?
C26 B41 C15 107.6(2) . . ?
C26 B41 C18 116.7(2) . . ?
C26 B41 C25 109.2(2) . . ?
F12 C42 C32 121.0(3) . . ?
F12 C42 C54 120.4(3) . . ?
C32 C42 C54 118.5(3) . . ?
C33 C43 C38 124.9(3) . . ?
C51 C43 C33 117.3(3) . . ?
C51 C43 C38 117.8(3) . . ?
C49 C44 C65 124.5(3) . . ?
C55 C44 C49 117.2(3) . . ?
C55 C44 C65 118.4(3) . . ?
C31 C45 C75 124.8(3) . . ?
C73 C45 C31 117.3(3) . . ?
C73 C45 C75 117.9(3) . . ?
C20 C46 H46 119.6 . . ?
C68 C46 C20 120.7(3) . . ?
C68 C46 H46 119.6 . . ?
C31 C47 H47 119.5 . . ?
C71 C47 C31 121.0(3) . . ?
C71 C47 H47 119.5 . . ?
F14 C48 C40 120.6(3) . . ?
F14 C48 C52 120.2(3) . . ?
C52 C48 C40 119.2(3) . . ?
C37 C49 P1 116.9(2) . . ?
C37 C49 C44 119.8(3) . . ?
C44 C49 P1 123.3(2) . . ?
C43 C51 H51 118.7 . . ?
C66 C51 C43 122.7(3) . . ?
C66 C51 H51 118.7 . . ?
F11 C52 C48 120.1(3) . . ?
F11 C52 C53 120.1(3) . . ?
C53 C52 C48 119.8(3) . . ?
F17 C53 C52 120.1(3) . . ?
F17 C53 C62 120.6(3) . . ?
C52 C53 C62 119.3(3) . . ?
F16 C54 C24 120.8(3) . . ?
F16 C54 C42 119.9(3) . . ?
C24 C54 C42 119.3(3) . . ?
C44 C55 H55 118.7 . . ?
C59 C55 C44 122.6(3) . . ?
C59 C55 H55 118.7 . . ?
C28 B56 C30 120.8(3) . . ?
C28 B56 C36 123.7(3) . . ?
C36 B56 C30 115.5(3) . . ?
C33 C57 H57 119.4 . . ?
C61 C57 C33 121.1(3) . . ?
C61 C57 H57 119.4 . . ?
C37 C58 H58 120.6 . . ?
C59 C58 C37 118.8(3) . . ?
C59 C58 H58 120.6 . . ?
C55 C59 C58 120.3(3) . . ?
C55 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C35 C60 H60 120.1 . . ?
C72 C60 C35 119.9(3) . . ?
C72 C60 H60 120.1 . . ?
C57 C61 H61 120.2 . . ?
C66 C61 C57 119.6(3) . . ?
C66 C61 H61 120.2 . . ?
F8 C62 C30 120.2(3) . . ?
F8 C62 C53 115.9(3) . . ?
C53 C62 C30 123.9(3) . . ?
F19 C63 C36 119.6(3) . . ?
F19 C63 C74 116.5(4) . . ?
C74 C63 C36 123.8(4) . . ?
C71 C64 H64 119.7 . . ?
C71 C64 C73 120.6(3) . . ?
C73 C64 H64 119.7 . . ?
C44 C65 H65A 109.5 . . ?
C44 C65 H65B 109.5 . . ?
C44 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C51 C66 C61 119.8(3) . . ?
C51 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
Si2 C67 H67A 109.5 . . ?
Si2 C67 H67B 109.5 . . ?
Si2 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C46 C68 H68 120.0 . . ?
C72 C68 C46 120.0(3) . . ?
C72 C68 H68 120.0 . . ?
Si2 C70 H70A 109.5 . . ?
Si2 C70 H70B 109.5 . . ?
Si2 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C47 C71 H71 120.4 . . ?
C64 C71 C47 119.3(3) . . ?
C64 C71 H71 120.4 . . ?
C60 C72 C68 120.0(3) . . ?
C60 C72 H72 120.0 . . ?
C68 C72 H72 120.0 . . ?
C45 C73 H73 119.2 . . ?
C64 C73 C45 121.6(3) . . ?
C64 C73 H73 119.2 . . ?
F69 C74 C63 119.5(5) . . ?
F69 C74 C80 121.1(5) . . ?
C80 C74 C63 119.4(4) . . ?
C45 C75 H75A 109.5 . . ?
C45 C75 H75B 109.5 . . ?
C45 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si2 C76 H76A 109.5 . . ?
Si2 C76 H76B 109.5 . . ?
Si2 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
F50 C78 C79 121.0(5) . . ?
F50 C78 C80 120.2(5) . . ?
C80 C78 C79 118.8(5) . . ?
F13 C79 C36 119.3(3) . . ?
F13 C79 C78 116.2(4) . . ?
C78 C79 C36 124.5(4) . . ?
C74 C80 C78 119.9(4) . . ?
F77 C80 C74 119.9(6) . . ?
F77 C80 C78 120.1(6) . . ?

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
P1 C31 C45 C73 177.6(2) . . . . ?
P1 C31 C45 C75 -6.1(4) . . . . ?
P1 C31 C47 C71 -177.8(2) . . . . ?
P1 C33 C43 C38 -1.7(4) . . . . ?
P1 C33 C43 C51 177.1(2) . . . . ?
P1 C33 C57 C61 -177.7(2) . . . . ?
Si2 C28 B56 C30 67.7(3) . . . . ?
Si2 C28 B56 C36 -109.2(3) . . . . ?
F1 C21 C25 C27 178.9(2) . . . . ?
F1 C21 C25 B41 -1.5(4) . . . . ?
F1 C21 C39 F7 0.5(4) . . . . ?
F1 C21 C39 C23 178.6(2) . . . . ?
F2 C22 C32 F10 -0.8(4) . . . . ?
F2 C22 C32 C42 176.4(2) . . . . ?
F3 C24 C54 F16 -1.4(4) . . . . ?
F3 C24 C54 C42 -179.6(2) . . . . ?
F4 C27 C34 F9 -0.5(4) . . . . ?
F4 C27 C34 C23 177.6(3) . . . . ?
F5 C40 C48 F14 0.6(4) . . . . ?
F5 C40 C48 C52 -179.9(3) . . . . ?
F6 C23 C34 F9 -1.5(4) . . . . ?
F6 C23 C34 C27 -179.6(3) . . . . ?
F6 C23 C39 F7 -1.1(4) . . . . ?
F6 C23 C39 C21 -179.2(3) . . . . ?
F10 C32 C42 F12 0.3(4) . . . . ?
F10 C32 C42 C54 179.6(3) . . . . ?
F11 C52 C53 F17 -0.3(5) . . . . ?
F11 C52 C53 C62 179.2(3) . . . . ?
F12 C42 C54 F16 -0.3(4) . . . . ?
F12 C42 C54 C24 177.9(3) . . . . ?
F14 C48 C52 F11 -0.7(5) . . . . ?
F14 C48 C52 C53 179.9(3) . . . . ?
F17 C53 C62 F8 -0.9(5) . . . . ?
F17 C53 C62 C30 -179.8(3) . . . . ?
C18 C22 C32 F10 -177.7(3) . . . . ?
C18 C22 C32 C42 -0.5(5) . . . . ?
C18 C24 C54 F16 176.7(3) . . . . ?
C18 C24 C54 C42 -1.5(5) . . . . ?
F19 C63 C74 F69 -1.1(5) . . . . ?
F19 C63 C74 C80 178.9(4) . . . . ?
C20 C35 C60 C72 1.8(5) . . . . ?
C20 C46 C68 C72 1.6(5) . . . . ?
C21 C25 C27 F4 -176.4(2) . . . . ?
C21 C25 C27 C34 4.3(4) . . . . ?
C21 C25 B41 C15 -137.0(3) . . . . ?
C21 C25 B41 C18 -22.9(4) . . . . ?
C21 C25 B41 C26 106.1(3) . . . . ?
C22 C18 C24 F3 -178.8(2) . . . . ?
C22 C18 C24 C54 3.2(4) . . . . ?
C22 C18 B41 C15 -119.3(3) . . . . ?
C22 C18 B41 C25 124.5(3) . . . . ?
C22 C18 B41 C26 -0.3(4) . . . . ?
C22 C32 C42 F12 -177.0(3) . . . . ?
C22 C32 C42 C54 2.4(4) . . . . ?
C24 C18 C22 F2 -178.9(2) . . . . ?
C24 C18 C22 C32 -2.2(4) . . . . ?
C24 C18 B41 C15 52.9(3) . . . . ?
C24 C18 B41 C25 -63.3(3) . . . . ?
C24 C18 B41 C26 172.0(2) . . . . ?
C25 C21 C39 F7 -177.7(3) . . . . ?
C25 C21 C39 C23 0.4(5) . . . . ?
C25 C27 C34 F9 178.8(3) . . . . ?
C25 C27 C34 C23 -3.0(5) . . . . ?
C26 C28 B56 C30 -161.6(3) . . . . ?
C26 C28 B56 C36 21.5(4) . . . . ?
C27 C25 B41 C15 42.7(3) . . . . ?
C27 C25 B41 C18 156.7(2) . . . . ?
C27 C25 B41 C26 -74.3(3) . . . . ?
C28 C26 B41 C15 -170.2(2) . . . . ?
C28 C26 B41 C18 72.2(3) . . . . ?
C28 C26 B41 C25 -52.7(3) . . . . ?
C29 P1 C31 C45 -70.3(3) . . . . ?
C29 P1 C31 C47 111.1(2) . . . . ?
C29 P1 C33 C43 -51.8(3) . . . . ?
C29 P1 C33 C57 125.5(2) . . . . ?
C29 P1 C49 C37 -18.2(3) . . . . ?
C29 P1 C49 C44 163.7(2) . . . . ?
C29 C15 B41 C18 65.6(4) . . . . ?
C29 C15 B41 C25 -177.5(3) . . . . ?
C29 C15 B41 C26 -59.4(4) . . . . ?
C29 C20 C35 C60 -177.3(3) . . . . ?
C29 C20 C46 C68 175.6(3) . . . . ?
C30 C40 C48 F14 -178.1(3) . . . . ?
C30 C40 C48 C52 1.4(5) . . . . ?
C31 P1 C29 C15 -155.3(2) . . . . ?
C31 P1 C29 C20 27.5(3) . . . . ?
C31 P1 C33 C43 70.2(3) . . . . ?
C31 P1 C33 C57 -112.6(2) . . . . ?
C31 P1 C49 C37 -140.8(2) . . . . ?
C31 P1 C49 C44 41.1(3) . . . . ?
C31 C45 C73 C64 1.3(5) . . . . ?
C31 C47 C71 C64 -0.6(5) . . . . ?
C32 C42 C54 F16 -179.7(3) . . . . ?
C32 C42 C54 C24 -1.4(4) . . . . ?
C33 P1 C29 C15 -34.3(3) . . . . ?
C33 P1 C29 C20 148.6(2) . . . . ?
C33 P1 C31 C45 169.9(2) . . . . ?
C33 P1 C31 C47 -8.6(3) . . . . ?
C33 P1 C49 C37 99.5(2) . . . . ?
C33 P1 C49 C44 -78.6(3) . . . . ?
C33 C43 C51 C66 0.4(4) . . . . ?
C33 C57 C61 C66 0.5(4) . . . . ?
C34 C23 C39 F7 179.3(3) . . . . ?
C34 C23 C39 C21 1.2(4) . . . . ?
C35 C20 C29 P1 105.4(3) . . . . ?
C35 C20 C29 C15 -71.5(4) . . . . ?
C35 C20 C46 C68 -1.3(4) . . . . ?
C35 C60 C72 C68 -1.5(5) . . . . ?
C36 C63 C74 F69 -179.4(3) . . . . ?
C36 C63 C74 C80 0.7(6) . . . . ?
C37 C58 C59 C55 -0.9(5) . . . . ?
C38 C43 C51 C66 179.4(3) . . . . ?
C39 C21 C25 C27 -3.0(4) . . . . ?
C39 C21 C25 B41 176.6(3) . . . . ?
C39 C23 C34 F9 178.1(3) . . . . ?
C39 C23 C34 C27 0.0(4) . . . . ?
C40 C30 B56 C28 -135.7(3) . . . . ?
C40 C30 B56 C36 41.6(4) . . . . ?
C40 C30 C62 F8 -178.0(3) . . . . ?
C40 C30 C62 C53 0.9(5) . . . . ?
C40 C48 C52 F11 179.8(3) . . . . ?
C40 C48 C52 C53 0.4(5) . . . . ?
B41 C15 C29 P1 179.2(2) . . . . ?
B41 C15 C29 C20 -4.0(5) . . . . ?
B41 C18 C22 F2 -6.2(4) . . . . ?
B41 C18 C22 C32 170.5(3) . . . . ?
B41 C18 C24 F3 7.7(4) . . . . ?
B41 C18 C24 C54 -170.4(3) . . . . ?
B41 C25 C27 F4 4.0(4) . . . . ?
B41 C25 C27 C34 -175.3(3) . . . . ?
B41 C26 C28 Si2 -146.3(2) . . . . ?
B41 C26 C28 B56 87.6(3) . . . . ?
C43 C33 C57 C61 -0.4(4) . . . . ?
C43 C51 C66 C61 -0.3(5) . . . . ?
C44 C55 C59 C58 1.3(5) . . . . ?
C45 C31 C47 C71 3.7(4) . . . . ?
C46 C20 C29 P1 -71.4(3) . . . . ?
C46 C20 C29 C15 111.7(3) . . . . ?
C46 C20 C35 C60 -0.4(4) . . . . ?
C46 C68 C72 C60 -0.2(5) . . . . ?
C47 C31 C45 C73 -4.0(4) . . . . ?
C47 C31 C45 C75 172.4(3) . . . . ?
C48 C52 C53 F17 179.2(3) . . . . ?
C48 C52 C53 C62 -1.4(5) . . . . ?
C49 P1 C29 C15 83.6(2) . . . . ?
C49 P1 C29 C20 -93.5(2) . . . . ?
C49 P1 C31 C45 51.5(3) . . . . ?
C49 P1 C31 C47 -127.1(2) . . . . ?
C49 P1 C33 C43 -170.9(2) . . . . ?
C49 P1 C33 C57 6.3(3) . . . . ?
C49 C37 C58 C59 0.1(5) . . . . ?
C49 C44 C55 C59 -0.8(5) . . . . ?
F50 C78 C79 F13 0.8(5) . . . . ?
F50 C78 C79 C36 -178.5(3) . . . . ?
F50 C78 C80 C74 -179.7(4) . . . . ?
F50 C78 C80 F77 -0.1(6) . . . . ?
C52 C53 C62 F8 179.6(3) . . . . ?
C52 C53 C62 C30 0.7(5) . . . . ?
C55 C44 C49 P1 177.9(2) . . . . ?
C55 C44 C49 C37 -0.1(4) . . . . ?
B56 C30 C40 F5 -2.5(4) . . . . ?
B56 C30 C40 C48 176.2(3) . . . . ?
B56 C30 C62 F8 4.0(5) . . . . ?
B56 C30 C62 C53 -177.1(3) . . . . ?
B56 C36 C63 F19 5.5(5) . . . . ?
B56 C36 C63 C74 -176.3(3) . . . . ?
B56 C36 C79 F13 -3.7(4) . . . . ?
B56 C36 C79 C78 175.6(3) . . . . ?
C57 C33 C43 C38 -178.9(3) . . . . ?
C57 C33 C43 C51 0.0(4) . . . . ?
C57 C61 C66 C51 -0.1(5) . . . . ?
C58 C37 C49 P1 -177.7(2) . . . . ?
C58 C37 C49 C44 0.5(4) . . . . ?
C62 C30 C40 F5 179.4(3) . . . . ?
C62 C30 C40 C48 -1.9(5) . . . . ?
C62 C30 B56 C28 42.2(4) . . . . ?
C62 C30 B56 C36 -140.6(3) . . . . ?
C63 C36 B56 C28 41.8(5) . . . . ?
C63 C36 B56 C30 -135.4(3) . . . . ?
C63 C36 C79 F13 178.9(3) . . . . ?
C63 C36 C79 C78 -1.7(5) . . . . ?
C63 C74 C80 F77 178.8(3) . . . . ?
C63 C74 C80 C78 -1.7(6) . . . . ?
C65 C44 C49 P1 -1.8(4) . . . . ?
C65 C44 C49 C37 -179.9(3) . . . . ?
C65 C44 C55 C59 179.0(3) . . . . ?
F69 C74 C80 F77 -1.1(6) . . . . ?
F69 C74 C80 C78 178.4(4) . . . . ?
C71 C64 C73 C45 1.7(5) . . . . ?
C73 C64 C71 C47 -2.0(5) . . . . ?
C75 C45 C73 C64 -175.3(3) . . . . ?
C79 C36 B56 C28 -135.3(3) . . . . ?
C79 C36 B56 C30 47.6(4) . . . . ?
C79 C36 C63 F19 -177.2(3) . . . . ?
C79 C36 C63 C74 0.9(5) . . . . ?
C79 C78 C80 C74 0.9(6) . . . . ?
C79 C78 C80 F77 -179.6(3) . . . . ?
C80 C78 C79 F13 -179.7(3) . . . . ?
C80 C78 C79 C36 0.9(6) . . . . ?

_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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2296591'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_audit_creation_date             2023-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H12 B2 F20 Si'
_chemical_formula_sum            'C29 H12 B2 F20 Si'
_chemical_formula_weight         790.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.4502(5)
_cell_length_b                   21.0742(11)
_cell_length_c                   24.4213(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5893.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    149.97
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            97297
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.668
_diffrn_ambient_temperature      149.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3762
_reflns_number_total             5184
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+5.9503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_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:
 C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.34086(6) 0.10069(3) 0.57697(3) 0.02792(17) Uani 1 1 d . . . . .
F1 F -0.02611(11) 0.03237(6) 0.54732(5) 0.0264(3) Uani 1 1 d . . . . .
F2 F -0.03981(11) -0.14686(6) 0.49537(6) 0.0315(3) Uani 1 1 d . . . . .
F3 F 0.03807(12) -0.17190(6) 0.62173(6) 0.0315(3) Uani 1 1 d . . . . .
F4 F 0.00996(13) 0.11181(7) 0.64109(6) 0.0419(4) Uani 1 1 d . . . . .
F5 F 0.05533(12) -0.03912(7) 0.72849(6) 0.0360(4) Uani 1 1 d . . . . .
F6 F -0.23269(13) 0.03739(7) 0.59755(6) 0.0409(4) Uani 1 1 d . . . . .
F7 F -0.16281(13) -0.16242(7) 0.67767(6) 0.0388(4) Uani 1 1 d . . . . .
F8 F 0.31933(13) 0.05112(7) 0.75890(6) 0.0414(4) Uani 1 1 d . . . . .
F9 F -0.30258(13) -0.05890(8) 0.66414(6) 0.0463(4) Uani 1 1 d . . . . .
F10 F 0.41066(13) -0.06055(8) 0.63138(6) 0.0409(4) Uani 1 1 d . . . . .
F11 F 0.36752(12) -0.13430(7) 0.53150(7) 0.0434(4) Uani 1 1 d . . . . .
F12 F 0.00049(15) -0.23937(8) 0.42469(7) 0.0507(5) Uani 1 1 d . . . . .
F13 F 0.41751(15) -0.18380(8) 0.65921(7) 0.0541(5) Uani 1 1 d . . . . .
F14 F 0.40452(14) -0.22610(8) 0.45903(7) 0.0526(5) Uani 1 1 d . . . . .
F15 F 0.24572(16) 0.13777(8) 0.83228(6) 0.0494(4) Uani 1 1 d . . . . .
F16 F 0.06992(16) -0.15996(8) 0.75925(7) 0.0532(5) Uani 1 1 d . . . . .
F17 F 0.05669(16) 0.21050(8) 0.81086(7) 0.0545(5) Uani 1 1 d . . . . .
F18 F 0.25001(17) -0.23360(7) 0.72515(7) 0.0568(5) Uani 1 1 d . . . . .
C19 C 0.01712(19) -0.06905(11) 0.58384(9) 0.0207(5) Uani 1 1 d . . . . .
F20 F -0.05893(14) 0.19755(8) 0.71454(8) 0.0564(5) Uani 1 1 d . . . . .
C21 C -0.0562(2) -0.01686(11) 0.57994(9) 0.0217(5) Uani 1 1 d . . . . .
F22 F 0.22205(17) -0.27962(8) 0.40458(7) 0.0594(5) Uani 1 1 d . . . . .
C23 C 0.2261(2) -0.01668(11) 0.55129(10) 0.0237(5) Uani 1 1 d . . . . .
H23A H 0.305183 -0.035214 0.554781 0.028 Uiso 1 1 calc R U . . .
H23B H 0.221411 0.002086 0.514197 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0254(2) -0.11816(11) 0.61647(9) 0.0227(5) Uani 1 1 d . . . . .
C25 C 0.2317(2) -0.04434(11) 0.67759(9) 0.0255(6) Uani 1 1 d . . . . .
C26 C 0.1617(2) -0.13429(11) 0.51672(10) 0.0231(5) Uani 1 1 d . . . . .
C27 C 0.2196(2) 0.03952(11) 0.59269(9) 0.0228(5) Uani 1 1 d . . . . .
H27 H 0.145215 0.061914 0.583403 0.027 Uiso 1 1 calc R U . . .
C28 C -0.1635(2) -0.01312(12) 0.60543(10) 0.0272(6) Uani 1 1 d . . . . .
C29 C 0.0725(2) -0.16501(11) 0.48843(10) 0.0261(6) Uani 1 1 d . . . . .
C30 C 0.1689(2) 0.07745(11) 0.69626(10) 0.0245(5) Uani 1 1 d . . . . .
C31 C 0.2733(2) -0.15789(12) 0.50525(11) 0.0295(6) Uani 1 1 d . . . . .
C32 C 0.3224(2) -0.08426(12) 0.66198(10) 0.0300(6) Uani 1 1 d . . . . .
C33 C 0.1535(3) -0.13545(12) 0.72769(10) 0.0348(6) Uani 1 1 d . . . . .
C34 C -0.1992(2) -0.06212(13) 0.63871(10) 0.0304(6) Uani 1 1 d . . . . .
C35 C 0.0906(2) -0.21281(12) 0.45104(11) 0.0325(6) Uani 1 1 d . . . . .
B36 B 0.1381(2) -0.07326(13) 0.55249(11) 0.0223(6) Uani 1 1 d . . . . .
C37 C 0.1493(2) -0.07273(12) 0.71172(10) 0.0277(6) Uani 1 1 d . . . . .
C38 C 0.2440(3) -0.17236(12) 0.71006(11) 0.0386(7) Uani 1 1 d . . . . .
C39 C -0.1290(2) -0.11481(12) 0.64457(9) 0.0269(6) Uani 1 1 d . . . . .
C40 C 0.1885(2) 0.13061(13) 0.78485(10) 0.0335(6) Uani 1 1 d . . . . .
C41 C 0.3289(3) -0.14748(13) 0.67696(11) 0.0368(7) Uani 1 1 d . . . . .
C42 C 0.0928(3) 0.16768(13) 0.77410(11) 0.0368(7) Uani 1 1 d . . . . .
C43 C 0.0731(2) 0.11706(12) 0.68770(10) 0.0297(6) Uani 1 1 d . . . . .
B44 B 0.2095(2) 0.02490(13) 0.65391(12) 0.0237(6) Uani 1 1 d . . . . .
C45 C 0.2240(2) 0.08664(12) 0.74650(10) 0.0289(6) Uani 1 1 d . . . . .
C46 C 0.3015(3) 0.17970(13) 0.60580(13) 0.0468(8) Uani 1 1 d . . . . .
H46A H 0.222749 0.191391 0.593704 0.070 Uiso 1 1 calc R U . . .
H46B H 0.357480 0.211570 0.592986 0.070 Uiso 1 1 calc R U . . .
H46C H 0.303456 0.177696 0.645883 0.070 Uiso 1 1 calc R U . . .
C47 C 0.2948(2) -0.20602(12) 0.46858(11) 0.0350(7) Uani 1 1 d . . . . .
C48 C 0.0345(2) 0.16096(12) 0.72513(12) 0.0352(7) Uani 1 1 d . . . . .
C49 C 0.2029(3) -0.23313(12) 0.44094(11) 0.0383(7) Uani 1 1 d . . . . .
C50 C 0.4860(2) 0.07542(14) 0.60383(13) 0.0466(8) Uani 1 1 d . . . . .
H50A H 0.480532 0.068446 0.643420 0.070 Uiso 1 1 calc R U . . .
H50B H 0.543825 0.108579 0.596365 0.070 Uiso 1 1 calc R U . . .
H50C H 0.509859 0.035939 0.585816 0.070 Uiso 1 1 calc R U . . .
C51 C 0.3486(2) 0.10812(14) 0.50093(11) 0.0411(7) Uani 1 1 d . . . . .
H51A H 0.378341 0.068470 0.485269 0.062 Uiso 1 1 calc R U . . .
H51B H 0.401069 0.143081 0.491207 0.062 Uiso 1 1 calc R U . . .
H51C H 0.270414 0.116703 0.486367 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C27 1.933(2) . ?
Si1 C46 1.863(3) . ?
Si1 C50 1.864(3) . ?
Si1 C51 1.866(3) . ?
F1 C21 1.353(3) . ?
F2 C29 1.352(3) . ?
F3 C24 1.352(3) . ?
F4 C43 1.353(3) . ?
F5 C37 1.351(3) . ?
F6 C28 1.341(3) . ?
F7 C39 1.345(3) . ?
F8 C45 1.358(3) . ?
F9 C34 1.339(3) . ?
F10 C32 1.353(3) . ?
F11 C31 1.350(3) . ?
F12 C35 1.339(3) . ?
F13 C41 1.342(3) . ?
F14 C47 1.346(3) . ?
F15 C40 1.339(3) . ?
F16 C33 1.333(3) . ?
F17 C42 1.339(3) . ?
F18 C38 1.344(3) . ?
C19 C21 1.387(3) . ?
C19 C24 1.394(3) . ?
C19 B36 1.585(3) . ?
F20 C48 1.344(3) . ?
C21 C28 1.379(3) . ?
F22 C49 1.340(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C27 1.559(3) . ?
C23 B36 1.561(4) . ?
C24 C39 1.372(3) . ?
C25 C32 1.390(3) . ?
C25 C37 1.394(3) . ?
C25 B44 1.590(4) . ?
C26 C29 1.393(3) . ?
C26 C31 1.400(3) . ?
C26 B36 1.578(4) . ?
C27 H27 1.0000 . ?
C27 B44 1.531(4) . ?
C28 C34 1.376(4) . ?
C29 C35 1.375(3) . ?
C30 C43 1.393(3) . ?
C30 B44 1.585(4) . ?
C30 C45 1.393(3) . ?
C31 C47 1.375(4) . ?
C32 C41 1.384(4) . ?
C33 C37 1.379(4) . ?
C33 C38 1.365(4) . ?
C34 C39 1.378(4) . ?
C35 C49 1.377(4) . ?
C38 C41 1.369(4) . ?
C40 C42 1.371(4) . ?
C40 C45 1.379(4) . ?
C42 C48 1.377(4) . ?
C43 C48 1.374(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.374(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
C46 Si1 C27 110.31(12) . . ?
C46 Si1 C50 109.76(14) . . ?
C46 Si1 C51 108.22(14) . . ?
C50 Si1 C27 112.32(12) . . ?
C50 Si1 C51 109.39(14) . . ?
C51 Si1 C27 106.73(11) . . ?
C21 C19 C24 114.6(2) . . ?
C21 C19 B36 122.7(2) . . ?
C24 C19 B36 122.7(2) . . ?
F1 C21 C19 119.6(2) . . ?
F1 C21 C28 116.7(2) . . ?
C28 C21 C19 123.6(2) . . ?
H23A C23 H23B 106.6 . . ?
C27 C23 H23A 106.7 . . ?
C27 C23 H23B 106.7 . . ?
C27 C23 B36 122.5(2) . . ?
B36 C23 H23A 106.7 . . ?
B36 C23 H23B 106.7 . . ?
F3 C24 C19 119.3(2) . . ?
F3 C24 C39 117.4(2) . . ?
C39 C24 C19 123.3(2) . . ?
C32 C25 C37 114.2(2) . . ?
C32 C25 B44 125.1(2) . . ?
C37 C25 B44 120.2(2) . . ?
C29 C26 C31 113.9(2) . . ?
C29 C26 B36 121.9(2) . . ?
C31 C26 B36 123.8(2) . . ?
Si1 C27 H27 104.6 . . ?
C23 C27 Si1 110.10(15) . . ?
C23 C27 H27 104.6 . . ?
B44 C27 Si1 112.50(16) . . ?
B44 C27 C23 119.0(2) . . ?
B44 C27 H27 104.6 . . ?
F6 C28 C21 120.5(2) . . ?
F6 C28 C34 120.3(2) . . ?
C34 C28 C21 119.2(2) . . ?
F2 C29 C26 120.2(2) . . ?
F2 C29 C35 115.8(2) . . ?
C35 C29 C26 124.0(2) . . ?
C43 C30 B44 123.5(2) . . ?
C43 C30 C45 113.9(2) . . ?
C45 C30 B44 122.6(2) . . ?
F11 C31 C26 120.2(2) . . ?
F11 C31 C47 116.0(2) . . ?
C47 C31 C26 123.7(2) . . ?
F10 C32 C25 119.1(2) . . ?
F10 C32 C41 117.4(2) . . ?
C41 C32 C25 123.4(3) . . ?
F16 C33 C37 120.6(3) . . ?
F16 C33 C38 120.4(2) . . ?
C38 C33 C37 119.0(3) . . ?
F9 C34 C28 119.9(2) . . ?
F9 C34 C39 120.6(2) . . ?
C28 C34 C39 119.5(2) . . ?
F12 C35 C29 120.6(2) . . ?
F12 C35 C49 120.2(2) . . ?
C29 C35 C49 119.2(3) . . ?
C23 B36 C19 122.0(2) . . ?
C23 B36 C26 120.1(2) . . ?
C26 B36 C19 117.5(2) . . ?
F5 C37 C25 119.7(2) . . ?
F5 C37 C33 116.4(2) . . ?
C33 C37 C25 123.8(2) . . ?
F18 C38 C33 120.0(3) . . ?
F18 C38 C41 119.5(3) . . ?
C33 C38 C41 120.5(2) . . ?
F7 C39 C24 120.7(2) . . ?
F7 C39 C34 119.7(2) . . ?
C24 C39 C34 119.6(2) . . ?
F15 C40 C42 119.5(2) . . ?
F15 C40 C45 121.3(3) . . ?
C42 C40 C45 119.2(2) . . ?
F13 C41 C32 120.3(3) . . ?
F13 C41 C38 120.6(3) . . ?
C38 C41 C32 119.1(2) . . ?
F17 C42 C40 120.2(3) . . ?
F17 C42 C48 120.1(3) . . ?
C40 C42 C48 119.7(2) . . ?
F4 C43 C30 119.8(2) . . ?
F4 C43 C48 116.3(2) . . ?
C48 C43 C30 123.9(2) . . ?
C27 B44 C25 121.9(2) . . ?
C27 B44 C30 121.3(2) . . ?
C30 B44 C25 116.8(2) . . ?
F8 C45 C30 119.0(2) . . ?
F8 C45 C40 117.1(2) . . ?
C40 C45 C30 123.9(2) . . ?
Si1 C46 H46A 109.5 . . ?
Si1 C46 H46B 109.5 . . ?
Si1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F14 C47 C31 120.7(3) . . ?
F14 C47 C49 119.9(2) . . ?
C49 C47 C31 119.3(2) . . ?
F20 C48 C42 119.6(2) . . ?
F20 C48 C43 121.0(3) . . ?
C43 C48 C42 119.4(3) . . ?
F22 C49 C35 119.9(3) . . ?
F22 C49 C47 120.3(3) . . ?
C47 C49 C35 119.8(2) . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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 C27 B44 C25 -117.9(2) . . . . ?
Si1 C27 B44 C30 65.8(3) . . . . ?
F1 C21 C28 F6 0.0(3) . . . . ?
F1 C21 C28 C34 179.4(2) . . . . ?
F2 C29 C35 F12 -1.2(4) . . . . ?
F2 C29 C35 C49 178.8(2) . . . . ?
F3 C24 C39 F7 2.6(3) . . . . ?
F3 C24 C39 C34 -177.3(2) . . . . ?
F4 C43 C48 F20 -1.9(4) . . . . ?
F4 C43 C48 C42 178.3(2) . . . . ?
F6 C28 C34 F9 -1.2(4) . . . . ?
F6 C28 C34 C39 177.4(2) . . . . ?
F9 C34 C39 F7 -2.4(4) . . . . ?
F9 C34 C39 C24 177.5(2) . . . . ?
F10 C32 C41 F13 -3.0(4) . . . . ?
F10 C32 C41 C38 177.0(2) . . . . ?
F11 C31 C47 F14 -2.0(4) . . . . ?
F11 C31 C47 C49 178.9(2) . . . . ?
F12 C35 C49 F22 0.0(4) . . . . ?
F12 C35 C49 C47 -179.4(2) . . . . ?
F14 C47 C49 F22 0.2(4) . . . . ?
F14 C47 C49 C35 179.6(2) . . . . ?
F15 C40 C42 F17 -0.3(4) . . . . ?
F15 C40 C42 C48 179.3(2) . . . . ?
F15 C40 C45 F8 -0.1(4) . . . . ?
F15 C40 C45 C30 -179.3(2) . . . . ?
F16 C33 C37 F5 -1.8(3) . . . . ?
F16 C33 C37 C25 -178.2(2) . . . . ?
F16 C33 C38 F18 -0.9(4) . . . . ?
F16 C33 C38 C41 179.0(2) . . . . ?
F17 C42 C48 F20 -0.1(4) . . . . ?
F17 C42 C48 C43 179.6(2) . . . . ?
F18 C38 C41 F13 0.5(4) . . . . ?
F18 C38 C41 C32 -179.5(2) . . . . ?
C19 C21 C28 F6 -176.4(2) . . . . ?
C19 C21 C28 C34 3.0(4) . . . . ?
C19 C24 C39 F7 -176.6(2) . . . . ?
C19 C24 C39 C34 3.5(4) . . . . ?
C21 C19 C24 F3 178.21(19) . . . . ?
C21 C19 C24 C39 -2.6(3) . . . . ?
C21 C19 B36 C23 45.2(3) . . . . ?
C21 C19 B36 C26 -128.3(2) . . . . ?
C21 C28 C34 F9 179.4(2) . . . . ?
C21 C28 C34 C39 -2.1(4) . . . . ?
C23 C27 B44 C25 12.9(3) . . . . ?
C23 C27 B44 C30 -163.4(2) . . . . ?
C24 C19 C21 F1 -177.01(19) . . . . ?
C24 C19 C21 C28 -0.7(3) . . . . ?
C24 C19 B36 C23 -136.4(2) . . . . ?
C24 C19 B36 C26 50.1(3) . . . . ?
C25 C32 C41 F13 178.2(2) . . . . ?
C25 C32 C41 C38 -1.8(4) . . . . ?
C26 C29 C35 F12 -178.8(2) . . . . ?
C26 C29 C35 C49 1.2(4) . . . . ?
C26 C31 C47 F14 179.4(2) . . . . ?
C26 C31 C47 C49 0.3(4) . . . . ?
C27 C23 B36 C19 17.4(3) . . . . ?
C27 C23 B36 C26 -169.2(2) . . . . ?
C28 C34 C39 F7 179.1(2) . . . . ?
C28 C34 C39 C24 -1.0(4) . . . . ?
C29 C26 C31 F11 -177.2(2) . . . . ?
C29 C26 C31 C47 1.4(4) . . . . ?
C29 C26 B36 C19 34.6(3) . . . . ?
C29 C26 B36 C23 -139.0(2) . . . . ?
C29 C35 C49 F22 -179.9(2) . . . . ?
C29 C35 C49 C47 0.7(4) . . . . ?
C30 C43 C48 F20 -179.6(2) . . . . ?
C30 C43 C48 C42 0.7(4) . . . . ?
C31 C26 C29 F2 -179.7(2) . . . . ?
C31 C26 C29 C35 -2.1(4) . . . . ?
C31 C26 B36 C19 -153.1(2) . . . . ?
C31 C26 B36 C23 33.3(4) . . . . ?
C31 C47 C49 F22 179.3(2) . . . . ?
C31 C47 C49 C35 -1.3(4) . . . . ?
C32 C25 C37 F5 -178.3(2) . . . . ?
C32 C25 C37 C33 -2.0(4) . . . . ?
C32 C25 B44 C27 43.2(4) . . . . ?
C32 C25 B44 C30 -140.3(2) . . . . ?
C33 C38 C41 F13 -179.5(2) . . . . ?
C33 C38 C41 C32 0.5(4) . . . . ?
B36 C19 C21 F1 1.5(3) . . . . ?
B36 C19 C21 C28 177.8(2) . . . . ?
B36 C19 C24 F3 -0.3(3) . . . . ?
B36 C19 C24 C39 178.9(2) . . . . ?
B36 C23 C27 Si1 -178.76(18) . . . . ?
B36 C23 C27 B44 49.3(3) . . . . ?
B36 C26 C29 F2 -6.7(4) . . . . ?
B36 C26 C29 C35 170.8(2) . . . . ?
B36 C26 C31 F11 10.0(4) . . . . ?
B36 C26 C31 C47 -171.4(2) . . . . ?
C37 C25 C32 F10 -176.3(2) . . . . ?
C37 C25 C32 C41 2.4(4) . . . . ?
C37 C25 B44 C27 -128.4(2) . . . . ?
C37 C25 B44 C30 48.0(3) . . . . ?
C37 C33 C38 F18 179.9(2) . . . . ?
C37 C33 C38 C41 -0.1(4) . . . . ?
C38 C33 C37 F5 177.3(2) . . . . ?
C38 C33 C37 C25 1.0(4) . . . . ?
C40 C42 C48 F20 -179.7(2) . . . . ?
C40 C42 C48 C43 0.1(4) . . . . ?
C42 C40 C45 F8 179.9(2) . . . . ?
C42 C40 C45 C30 0.6(4) . . . . ?
C43 C30 B44 C25 -130.3(3) . . . . ?
C43 C30 B44 C27 46.2(3) . . . . ?
C43 C30 C45 F8 -179.2(2) . . . . ?
C43 C30 C45 C40 0.0(4) . . . . ?
B44 C25 C32 F10 11.6(4) . . . . ?
B44 C25 C32 C41 -169.7(2) . . . . ?
B44 C25 C37 F5 -5.8(3) . . . . ?
B44 C25 C37 C33 170.5(2) . . . . ?
B44 C30 C43 F4 -0.3(4) . . . . ?
B44 C30 C43 C48 177.3(2) . . . . ?
B44 C30 C45 F8 2.8(4) . . . . ?
B44 C30 C45 C40 -178.0(2) . . . . ?
C45 C30 C43 F4 -178.3(2) . . . . ?
C45 C30 C43 C48 -0.7(4) . . . . ?
C45 C30 B44 C25 47.5(3) . . . . ?
C45 C30 B44 C27 -136.0(2) . . . . ?
C45 C40 C42 F17 179.8(2) . . . . ?
C45 C40 C42 C48 -0.7(4) . . . . ?

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

data_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2296594'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_audit_creation_date             2023-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H28 P, C32 H9 B2 F20'
_chemical_formula_sum            'C44 H37 B2 F20 P'
_chemical_formula_weight         998.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.6530(12)
_cell_length_b                   18.9122(15)
_cell_length_c                   15.9496(12)
_cell_angle_alpha                90
_cell_angle_beta                 112.272(3)
_cell_angle_gamma                90
_cell_volume                     4369.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            85249
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.552
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5189
_reflns_number_total             7699
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         7699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+2.3921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          ?
_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:
 C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C48(H48), C52(H52), C60(H60), C63(H63), C64(H64)
2.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C54(H54A,H54B,H54C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.13836(5) 0.74666(4) 0.47675(5) 0.02536(17) Uani 1 1 d . . . . .
C40 C 0.18462(19) 0.83809(14) 0.47719(19) 0.0316(7) Uani 1 1 d . . . . .
C42 C 0.2624(2) 0.85685(16) 0.5675(2) 0.0401(7) Uani 1 1 d . . . . .
H42A H 0.240400 0.850909 0.616968 0.060 Uiso 1 1 calc R U . . .
H42B H 0.281259 0.906064 0.565733 0.060 Uiso 1 1 calc R U . . .
H42C H 0.315262 0.825557 0.577425 0.060 Uiso 1 1 calc R U . . .
C53 C 0.05908(19) 0.71519(15) 0.36302(18) 0.0317(7) Uani 1 1 d . . . . .
C54 C 0.2534(2) 0.69687(17) 0.6446(2) 0.0439(8) Uani 1 1 d . . . . .
H54A H 0.280491 0.744253 0.658081 0.066 Uiso 1 1 calc R U . . .
H54B H 0.298307 0.661883 0.681026 0.066 Uiso 1 1 calc R U . . .
H54C H 0.197955 0.694791 0.659147 0.066 Uiso 1 1 calc R U . . .
C57 C 0.22700(19) 0.68051(15) 0.54246(19) 0.0346(7) Uani 1 1 d . . . . .
C58 C 0.1139(2) 0.68619(16) 0.3081(2) 0.0402(7) Uani 1 1 d . . . . .
H58A H 0.150351 0.724385 0.296578 0.060 Uiso 1 1 calc R U . . .
H58B H 0.070898 0.667319 0.250233 0.060 Uiso 1 1 calc R U . . .
H58C H 0.155242 0.648439 0.342423 0.060 Uiso 1 1 calc R U . . .
C59 C 0.2212(2) 0.84723(16) 0.4012(2) 0.0448(8) Uani 1 1 d . . . . .
H59A H 0.268988 0.811736 0.407941 0.067 Uiso 1 1 calc R U . . .
H59B H 0.247576 0.894656 0.404655 0.067 Uiso 1 1 calc R U . . .
H59C H 0.170425 0.841143 0.342317 0.067 Uiso 1 1 calc R U . . .
C61 C -0.0041(2) 0.77526(18) 0.3089(2) 0.0507(9) Uani 1 1 d . . . . .
H61A H -0.037914 0.795114 0.344065 0.076 Uiso 1 1 calc R U . . .
H61B H -0.048107 0.756600 0.251412 0.076 Uiso 1 1 calc R U . . .
H61C H 0.033380 0.812327 0.296700 0.076 Uiso 1 1 calc R U . . .
C62 C -0.0046(2) 0.65740(18) 0.3755(2) 0.0440(8) Uani 1 1 d . . . . .
H62A H 0.032421 0.616181 0.405258 0.066 Uiso 1 1 calc R U . . .
H62B H -0.050041 0.643485 0.316185 0.066 Uiso 1 1 calc R U . . .
H62C H -0.036715 0.675821 0.413071 0.066 Uiso 1 1 calc R U . . .
C65 C 0.3120(2) 0.68360(17) 0.5165(2) 0.0467(8) Uani 1 1 d . . . . .
H65A H 0.293079 0.674574 0.451493 0.070 Uiso 1 1 calc R U . . .
H65B H 0.356738 0.647649 0.550708 0.070 Uiso 1 1 calc R U . . .
H65C H 0.340357 0.730529 0.530899 0.070 Uiso 1 1 calc R U . . .
C66 C 0.1884(2) 0.60468(15) 0.5283(2) 0.0481(8) Uani 1 1 d . . . . .
H66A H 0.132041 0.603028 0.541276 0.072 Uiso 1 1 calc R U . . .
H66B H 0.234428 0.572426 0.569141 0.072 Uiso 1 1 calc R U . . .
H66C H 0.174095 0.590318 0.465367 0.072 Uiso 1 1 calc R U . . .
F1 F 0.15917(11) 0.29803(8) 0.20830(11) 0.0372(4) Uani 1 1 d . . . . .
F3 F 0.25738(11) 0.02437(8) 0.45672(11) 0.0390(4) Uani 1 1 d . . . . .
F4 F 0.00775(10) 0.31634(8) 0.41418(10) 0.0342(4) Uani 1 1 d . . . . .
F5 F 0.03203(11) 0.19348(9) 0.11692(10) 0.0424(4) Uani 1 1 d . . . . .
F6 F 0.00835(11) 0.02821(8) 0.33767(11) 0.0371(4) Uani 1 1 d . . . . .
F7 F 0.29824(11) 0.24666(8) 0.34172(11) 0.0392(4) Uani 1 1 d . . . . .
F8 F 0.03026(12) 0.45605(8) 0.41858(11) 0.0448(4) Uani 1 1 d . . . . .
F9 F 0.21547(11) 0.10181(9) 0.20163(11) 0.0425(4) Uani 1 1 d . . . . .
F10 F -0.06006(12) -0.06796(9) 0.20928(12) 0.0481(5) Uani 1 1 d . . . . .
F11 F 0.18236(13) 0.43780(9) 0.21530(12) 0.0515(5) Uani 1 1 d . . . . .
F12 F 0.11640(14) 0.51852(8) 0.31776(13) 0.0552(5) Uani 1 1 d . . . . .
F13 F 0.43963(12) 0.01642(10) 0.55122(13) 0.0543(5) Uani 1 1 d . . . . .
F14 F -0.27298(12) 0.11692(10) 0.03846(12) 0.0536(5) Uani 1 1 d . . . . .
F15 F -0.25916(11) 0.13759(11) 0.21164(12) 0.0548(5) Uani 1 1 d . . . . .
F16 F 0.55366(11) 0.12139(11) 0.53736(13) 0.0596(5) Uani 1 1 d . . . . .
F17 F 0.48044(11) 0.23506(10) 0.42952(13) 0.0528(5) Uani 1 1 d . . . . .
F18 F -0.12745(13) 0.14876(10) -0.00827(11) 0.0514(5) Uani 1 1 d . . . . .
F19 F 0.14882(14) 0.00221(11) 0.07579(14) 0.0663(6) Uani 1 1 d . . . . .
C20 C -0.02620(17) 0.19064(13) 0.23408(17) 0.0237(6) Uani 1 1 d . . . . .
C21 C -0.03859(19) 0.18061(14) 0.14357(18) 0.0291(6) Uani 1 1 d . . . . .
C22 C 0.05543(17) 0.34370(14) 0.36592(17) 0.0258(6) Uani 1 1 d . . . . .
F23 F 0.00802(14) -0.08350(11) 0.07681(14) 0.0696(6) Uani 1 1 d . . . . .
C24 C 0.11680(17) 0.07026(13) 0.27696(18) 0.0246(6) Uani 1 1 d . . . . .
C25 C 0.08781(17) 0.29916(13) 0.31570(17) 0.0243(6) Uani 1 1 d . . . . .
C26 C 0.26900(17) 0.13581(13) 0.39447(18) 0.0254(6) Uani 1 1 d . . . . .
C27 C 0.06435(19) 0.41618(14) 0.36823(18) 0.0307(6) Uani 1 1 d . . . . .
C28 C 0.1078(2) 0.44771(14) 0.3180(2) 0.0349(7) Uani 1 1 d . . . . .
C29 C 0.10151(17) 0.16775(13) 0.40344(17) 0.0244(6) Uani 1 1 d . . . . .
H29 H 0.051560 0.135492 0.405121 0.029 Uiso 1 1 calc R U . . .
C30 C 0.15681(18) 0.20104(14) 0.49579(17) 0.0282(6) Uani 1 1 d . . . . .
H30A H 0.204213 0.232725 0.489170 0.034 Uiso 1 1 calc R U . . .
H30B H 0.114634 0.230511 0.514223 0.034 Uiso 1 1 calc R U . . .
C31 C 0.33006(18) 0.18783(14) 0.39191(18) 0.0289(6) Uani 1 1 d . . . . .
C32 C 0.04668(17) 0.02430(14) 0.27461(18) 0.0264(6) Uani 1 1 d . . . . .
C33 C 0.20417(18) 0.14830(14) 0.57054(17) 0.0284(6) Uani 1 1 d . . . . .
C34 C 0.00997(19) -0.02629(14) 0.2086(2) 0.0339(7) Uani 1 1 d . . . . .
C35 C 0.4045(2) 0.07260(16) 0.4967(2) 0.0373(7) Uani 1 1 d . . . . .
C36 C 0.12912(18) 0.33454(14) 0.26453(18) 0.0285(6) Uani 1 1 d . . . . .
C37 C -0.18593(18) 0.15154(15) 0.18881(19) 0.0338(7) Uani 1 1 d . . . . .
C38 C 0.46195(19) 0.12558(17) 0.4913(2) 0.0389(8) Uani 1 1 d . . . . .
C39 C -0.19354(19) 0.14133(15) 0.10138(19) 0.0345(7) Uani 1 1 d . . . . .
C41 C -0.10408(18) 0.17612(14) 0.25180(18) 0.0281(6) Uani 1 1 d . . . . .
C43 C -0.1197(2) 0.15661(15) 0.07790(18) 0.0341(7) Uani 1 1 d . . . . .
B44 B 0.1572(2) 0.13606(15) 0.3463(2) 0.0248(7) Uani 1 1 d . . . . .
C45 C 0.31064(18) 0.07828(15) 0.44828(18) 0.0304(6) Uani 1 1 d . . . . .
C46 C 0.42438(19) 0.18342(16) 0.4378(2) 0.0358(7) Uani 1 1 d . . . . .
C47 C 0.1401(2) 0.40696(15) 0.26534(19) 0.0348(7) Uani 1 1 d . . . . .
C48 C 0.2978(2) 0.15338(16) 0.62279(19) 0.0368(7) Uani 1 1 d . . . . .
H48 H 0.332522 0.191205 0.612417 0.044 Uiso 1 1 calc R U . . .
C49 C 0.14796(18) 0.05920(14) 0.20744(19) 0.0307(6) Uani 1 1 d . . . . .
C50 C 0.1142(2) 0.00905(16) 0.1411(2) 0.0415(8) Uani 1 1 d . . . . .
C52 C 0.1560(2) 0.09247(16) 0.5889(2) 0.0369(7) Uani 1 1 d . . . . .
H52 H 0.091849 0.087515 0.553967 0.044 Uiso 1 1 calc R U . . .
C55 C 0.0438(2) -0.03414(16) 0.1416(2) 0.0429(8) Uani 1 1 d . . . . .
B56 B 0.0706(2) 0.21429(16) 0.3134(2) 0.0242(7) Uani 1 1 d . . . . .
C60 C 0.3414(2) 0.10441(18) 0.6896(2) 0.0492(9) Uani 1 1 d . . . . .
H60 H 0.405707 0.108735 0.724012 0.059 Uiso 1 1 calc R U . . .
C63 C 0.2930(2) 0.04949(18) 0.7070(2) 0.0484(9) Uani 1 1 d . . . . .
H63 H 0.323507 0.015814 0.752784 0.058 Uiso 1 1 calc R U . . .
C64 C 0.1992(2) 0.04388(17) 0.6571(2) 0.0439(8) Uani 1 1 d . . . . .
H64 H 0.164497 0.006907 0.669361 0.053 Uiso 1 1 calc R U . . .
F2 F -0.10372(10) 0.18542(9) 0.33666(10) 0.0395(4) Uani 1 1 d . . . . .
C2 C 0.1058(2) 0.89087(15) 0.4658(2) 0.0410(8) Uani 1 1 d . . . . .
H2A H 0.055954 0.883752 0.406521 0.061 Uiso 1 1 calc R U . . .
H2B H 0.129240 0.939302 0.469821 0.061 Uiso 1 1 calc R U . . .
H2C H 0.082000 0.883050 0.513714 0.061 Uiso 1 1 calc R U . . .
H44 H 0.1338(16) 0.1888(12) 0.2876(16) 0.024(6) Uiso 1 1 d . . . . .
H1 H 0.0864(16) 0.7522(12) 0.5238(16) 0.023(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C40 1.874(3) . ?
P1 C53 1.865(3) . ?
P1 C57 1.867(3) . ?
P1 H1 1.30(2) . ?
C40 C42 1.534(4) . ?
C40 C59 1.535(4) . ?
C40 C2 1.544(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C53 C58 1.541(4) . ?
C53 C61 1.539(4) . ?
C53 C62 1.542(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C57 1.552(4) . ?
C57 C65 1.537(4) . ?
C57 C66 1.539(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
F1 C36 1.350(3) . ?
F3 C45 1.356(3) . ?
F4 C22 1.361(3) . ?
F5 C21 1.348(3) . ?
F6 C32 1.354(3) . ?
F7 C31 1.351(3) . ?
F8 C27 1.350(3) . ?
F9 C49 1.360(3) . ?
F10 C34 1.353(3) . ?
F11 C47 1.348(3) . ?
F12 C28 1.346(3) . ?
F13 C35 1.351(3) . ?
F14 C39 1.349(3) . ?
F15 C37 1.354(3) . ?
F16 C38 1.344(3) . ?
F17 C46 1.352(3) . ?
F18 C43 1.341(3) . ?
F19 C50 1.350(3) . ?
C20 C21 1.395(4) . ?
C20 C41 1.379(3) . ?
C20 B56 1.626(4) . ?
C21 C43 1.381(4) . ?
C22 C25 1.384(4) . ?
C22 C27 1.377(4) . ?
F23 C55 1.347(3) . ?
C24 C32 1.389(3) . ?
C24 B44 1.625(4) . ?
C24 C49 1.386(4) . ?
C25 C36 1.390(4) . ?
C25 B56 1.626(4) . ?
C26 C31 1.383(4) . ?
C26 B44 1.623(4) . ?
C26 C45 1.386(4) . ?
C27 C28 1.368(4) . ?
C28 C47 1.370(4) . ?
C29 H29 1.0000 . ?
C29 C30 1.533(4) . ?
C29 B44 1.597(4) . ?
C29 B56 1.595(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C33 1.515(4) . ?
C31 C46 1.380(4) . ?
C32 C34 1.377(4) . ?
C33 C48 1.388(4) . ?
C33 C52 1.392(4) . ?
C34 C55 1.369(4) . ?
C35 C38 1.371(4) . ?
C35 C45 1.381(4) . ?
C36 C47 1.380(4) . ?
C37 C39 1.368(4) . ?
C37 C41 1.375(4) . ?
C38 C46 1.375(4) . ?
C39 C43 1.374(4) . ?
C41 F2 1.363(3) . ?
B44 B56 1.939(4) . ?
B44 H44 1.32(2) . ?
C48 H48 0.9500 . ?
C48 C60 1.381(4) . ?
C49 C50 1.369(4) . ?
C50 C55 1.374(4) . ?
C52 H52 0.9500 . ?
C52 C64 1.388(4) . ?
B56 H44 1.30(2) . ?
C60 H60 0.9500 . ?
C60 C63 1.375(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.384(4) . ?
C64 H64 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
C40 P1 H1 104.3(10) . . ?
C53 P1 C40 114.33(13) . . ?
C53 P1 C57 114.27(13) . . ?
C53 P1 H1 104.8(10) . . ?
C57 P1 C40 114.35(13) . . ?
C57 P1 H1 103.0(10) . . ?
C42 C40 P1 112.65(19) . . ?
C42 C40 C59 108.3(2) . . ?
C42 C40 C2 106.0(2) . . ?
C59 C40 P1 111.13(19) . . ?
C59 C40 C2 110.8(2) . . ?
C2 C40 P1 107.79(19) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C58 C53 P1 110.98(19) . . ?
C58 C53 C62 110.4(2) . . ?
C61 C53 P1 111.1(2) . . ?
C61 C53 C58 108.8(2) . . ?
C61 C53 C62 106.6(2) . . ?
C62 C53 P1 108.96(19) . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C54 H54A 109.5 . . ?
C57 C54 H54B 109.5 . . ?
C57 C54 H54C 109.5 . . ?
C54 C57 P1 107.52(19) . . ?
C65 C57 P1 111.0(2) . . ?
C65 C57 C54 111.2(2) . . ?
C65 C57 C66 109.1(2) . . ?
C66 C57 P1 112.0(2) . . ?
C66 C57 C54 105.9(2) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C40 C59 H59A 109.5 . . ?
C40 C59 H59B 109.5 . . ?
C40 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C53 C61 H61A 109.5 . . ?
C53 C61 H61B 109.5 . . ?
C53 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C53 C62 H62A 109.5 . . ?
C53 C62 H62B 109.5 . . ?
C53 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57 C65 H65A 109.5 . . ?
C57 C65 H65B 109.5 . . ?
C57 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C57 C66 H66A 109.5 . . ?
C57 C66 H66B 109.5 . . ?
C57 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C21 C20 B56 124.4(2) . . ?
C41 C20 C21 113.5(2) . . ?
C41 C20 B56 122.1(2) . . ?
F5 C21 C20 119.5(2) . . ?
F5 C21 C43 116.6(2) . . ?
C43 C21 C20 123.8(2) . . ?
F4 C22 C25 119.7(2) . . ?
F4 C22 C27 115.8(2) . . ?
C27 C22 C25 124.5(2) . . ?
C32 C24 B44 126.6(2) . . ?
C49 C24 C32 113.4(2) . . ?
C49 C24 B44 119.8(2) . . ?
C22 C25 C36 113.6(2) . . ?
C22 C25 B56 121.3(2) . . ?
C36 C25 B56 124.9(2) . . ?
C31 C26 B44 128.1(2) . . ?
C31 C26 C45 114.1(2) . . ?
C45 C26 B44 117.7(2) . . ?
F8 C27 C22 120.9(2) . . ?
F8 C27 C28 120.1(2) . . ?
C28 C27 C22 119.1(2) . . ?
F12 C28 C27 120.5(3) . . ?
F12 C28 C47 119.8(3) . . ?
C27 C28 C47 119.6(2) . . ?
C30 C29 H29 112.8 . . ?
C30 C29 B44 118.1(2) . . ?
C30 C29 B56 120.4(2) . . ?
B44 C29 H29 112.8 . . ?
B56 C29 H29 112.8 . . ?
B56 C29 B44 74.83(18) . . ?
C29 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C33 C30 C29 114.5(2) . . ?
C33 C30 H30A 108.6 . . ?
C33 C30 H30B 108.6 . . ?
F7 C31 C26 120.0(2) . . ?
F7 C31 C46 116.4(2) . . ?
C46 C31 C26 123.7(3) . . ?
F6 C32 C24 120.9(2) . . ?
F6 C32 C34 115.6(2) . . ?
C34 C32 C24 123.5(2) . . ?
C48 C33 C30 121.2(2) . . ?
C48 C33 C52 117.4(3) . . ?
C52 C33 C30 121.5(2) . . ?
F10 C34 C32 120.2(2) . . ?
F10 C34 C55 119.8(2) . . ?
C55 C34 C32 119.9(2) . . ?
F13 C35 C38 119.9(3) . . ?
F13 C35 C45 120.6(3) . . ?
C38 C35 C45 119.5(3) . . ?
F1 C36 C25 120.0(2) . . ?
F1 C36 C47 116.1(2) . . ?
C47 C36 C25 123.8(2) . . ?
F15 C37 C39 119.4(2) . . ?
F15 C37 C41 121.3(2) . . ?
C39 C37 C41 119.3(2) . . ?
F16 C38 C35 120.8(3) . . ?
F16 C38 C46 120.2(3) . . ?
C35 C38 C46 119.0(3) . . ?
F14 C39 C37 120.4(3) . . ?
F14 C39 C43 120.2(3) . . ?
C37 C39 C43 119.4(3) . . ?
C37 C41 C20 124.7(2) . . ?
F2 C41 C20 120.4(2) . . ?
F2 C41 C37 114.9(2) . . ?
F18 C43 C21 120.9(3) . . ?
F18 C43 C39 119.8(3) . . ?
C39 C43 C21 119.3(2) . . ?
C24 B44 B56 110.4(2) . . ?
C24 B44 H44 99.4(10) . . ?
C26 B44 C24 113.0(2) . . ?
C26 B44 B56 130.4(2) . . ?
C26 B44 H44 107.2(10) . . ?
C29 B44 C24 121.4(2) . . ?
C29 B44 C26 117.1(2) . . ?
C29 B44 B56 52.55(15) . . ?
C29 B44 H44 93.3(10) . . ?
B56 B44 H44 41.9(10) . . ?
F3 C45 C26 119.3(2) . . ?
F3 C45 C35 116.7(3) . . ?
C35 C45 C26 123.9(3) . . ?
F17 C46 C31 120.6(3) . . ?
F17 C46 C38 119.6(3) . . ?
C38 C46 C31 119.8(3) . . ?
F11 C47 C28 119.9(2) . . ?
F11 C47 C36 120.8(2) . . ?
C28 C47 C36 119.4(2) . . ?
C33 C48 H48 119.4 . . ?
C60 C48 C33 121.2(3) . . ?
C60 C48 H48 119.4 . . ?
F9 C49 C24 118.9(2) . . ?
F9 C49 C50 116.1(2) . . ?
C50 C49 C24 125.0(2) . . ?
F19 C50 C49 120.9(3) . . ?
F19 C50 C55 120.3(3) . . ?
C49 C50 C55 118.9(3) . . ?
C33 C52 H52 119.2 . . ?
C64 C52 C33 121.7(3) . . ?
C64 C52 H52 119.2 . . ?
F23 C55 C34 120.2(3) . . ?
F23 C55 C50 120.6(3) . . ?
C34 C55 C50 119.2(3) . . ?
C20 B56 B44 110.5(2) . . ?
C20 B56 H44 104.4(11) . . ?
C25 B56 C20 112.7(2) . . ?
C25 B56 B44 130.9(2) . . ?
C25 B56 H44 103.5(11) . . ?
C29 B56 C20 115.1(2) . . ?
C29 B56 C25 122.2(2) . . ?
C29 B56 B44 52.62(15) . . ?
C29 B56 H44 94.2(11) . . ?
B44 B56 H44 42.7(10) . . ?
C48 C60 H60 119.6 . . ?
C63 C60 C48 120.9(3) . . ?
C63 C60 H60 119.6 . . ?
C60 C63 H63 120.4 . . ?
C60 C63 C64 119.2(3) . . ?
C64 C63 H63 120.4 . . ?
C52 C64 H64 120.1 . . ?
C63 C64 C52 119.7(3) . . ?
C63 C64 H64 120.1 . . ?
C40 C2 H2A 109.5 . . ?
C40 C2 H2B 109.5 . . ?
C40 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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
C40 P1 C53 C58 82.3(2) . . . . ?
C40 P1 C53 C61 -38.9(2) . . . . ?
C40 P1 C53 C62 -156.03(19) . . . . ?
C40 P1 C57 C54 72.5(2) . . . . ?
C40 P1 C57 C65 -49.3(2) . . . . ?
C40 P1 C57 C66 -171.6(2) . . . . ?
C53 P1 C40 C42 -169.57(18) . . . . ?
C53 P1 C40 C59 -47.8(2) . . . . ?
C53 P1 C40 C2 73.8(2) . . . . ?
C53 P1 C57 C54 -153.02(19) . . . . ?
C53 P1 C57 C65 85.1(2) . . . . ?
C53 P1 C57 C66 -37.1(2) . . . . ?
C57 P1 C40 C42 -35.2(2) . . . . ?
C57 P1 C40 C59 86.6(2) . . . . ?
C57 P1 C40 C2 -151.78(19) . . . . ?
C57 P1 C53 C58 -52.2(2) . . . . ?
C57 P1 C53 C61 -173.3(2) . . . . ?
C57 P1 C53 C62 69.5(2) . . . . ?
F1 C36 C47 F11 -2.9(4) . . . . ?
F1 C36 C47 C28 177.4(2) . . . . ?
F4 C22 C25 C36 175.4(2) . . . . ?
F4 C22 C25 B56 -0.3(4) . . . . ?
F4 C22 C27 F8 2.4(4) . . . . ?
F4 C22 C27 C28 -177.1(2) . . . . ?
F5 C21 C43 F18 -1.9(4) . . . . ?
F5 C21 C43 C39 178.8(2) . . . . ?
F6 C32 C34 F10 0.3(4) . . . . ?
F6 C32 C34 C55 179.7(3) . . . . ?
F7 C31 C46 F17 -1.8(4) . . . . ?
F7 C31 C46 C38 179.1(2) . . . . ?
F8 C27 C28 F12 -0.5(4) . . . . ?
F8 C27 C28 C47 -178.3(3) . . . . ?
F9 C49 C50 F19 1.6(4) . . . . ?
F9 C49 C50 C55 -177.9(3) . . . . ?
F10 C34 C55 F23 -0.5(5) . . . . ?
F10 C34 C55 C50 179.3(3) . . . . ?
F12 C28 C47 F11 1.7(4) . . . . ?
F12 C28 C47 C36 -178.6(3) . . . . ?
F13 C35 C38 F16 2.2(4) . . . . ?
F13 C35 C38 C46 -177.8(2) . . . . ?
F13 C35 C45 F3 -1.7(4) . . . . ?
F13 C35 C45 C26 176.8(2) . . . . ?
F14 C39 C43 F18 1.5(4) . . . . ?
F14 C39 C43 C21 -179.1(2) . . . . ?
F15 C37 C39 F14 -0.6(4) . . . . ?
F15 C37 C39 C43 178.9(3) . . . . ?
F15 C37 C41 C20 179.1(3) . . . . ?
F15 C37 C41 F2 -0.5(4) . . . . ?
F16 C38 C46 F17 2.1(4) . . . . ?
F16 C38 C46 C31 -178.9(2) . . . . ?
F19 C50 C55 F23 -0.4(5) . . . . ?
F19 C50 C55 C34 179.9(3) . . . . ?
C20 C21 C43 F18 179.3(2) . . . . ?
C20 C21 C43 C39 0.0(4) . . . . ?
C21 C20 C41 C37 2.3(4) . . . . ?
C21 C20 C41 F2 -178.1(2) . . . . ?
C21 C20 B56 C25 82.1(3) . . . . ?
C21 C20 B56 C29 -131.3(3) . . . . ?
C21 C20 B56 B44 -74.0(3) . . . . ?
C22 C25 C36 F1 -176.3(2) . . . . ?
C22 C25 C36 C47 2.1(4) . . . . ?
C22 C25 B56 C20 88.5(3) . . . . ?
C22 C25 B56 C29 -55.4(4) . . . . ?
C22 C25 B56 B44 -121.6(3) . . . . ?
C22 C27 C28 F12 179.0(3) . . . . ?
C22 C27 C28 C47 1.1(4) . . . . ?
C24 C32 C34 F10 -178.2(2) . . . . ?
C24 C32 C34 C55 1.3(4) . . . . ?
C24 C49 C50 F19 179.8(3) . . . . ?
C24 C49 C50 C55 0.3(5) . . . . ?
C25 C22 C27 F8 179.6(2) . . . . ?
C25 C22 C27 C28 0.1(4) . . . . ?
C25 C36 C47 F11 178.7(2) . . . . ?
C25 C36 C47 C28 -1.0(4) . . . . ?
C26 C31 C46 F17 177.5(2) . . . . ?
C26 C31 C46 C38 -1.6(4) . . . . ?
C27 C22 C25 C36 -1.6(4) . . . . ?
C27 C22 C25 B56 -177.4(3) . . . . ?
C27 C28 C47 F11 179.6(3) . . . . ?
C27 C28 C47 C36 -0.7(4) . . . . ?
C29 C30 C33 C48 127.5(3) . . . . ?
C29 C30 C33 C52 -51.8(3) . . . . ?
C30 C29 B44 C24 150.5(2) . . . . ?
C30 C29 B44 C26 4.9(3) . . . . ?
C30 C29 B44 B56 -116.8(3) . . . . ?
C30 C29 B56 C20 -148.6(2) . . . . ?
C30 C29 B56 C25 -5.5(4) . . . . ?
C30 C29 B56 B44 114.0(3) . . . . ?
C30 C33 C48 C60 -178.6(3) . . . . ?
C30 C33 C52 C64 179.7(3) . . . . ?
C31 C26 B44 C24 121.4(3) . . . . ?
C31 C26 B44 C29 -90.1(3) . . . . ?
C31 C26 B44 B56 -27.6(4) . . . . ?
C31 C26 C45 F3 179.2(2) . . . . ?
C31 C26 C45 C35 0.8(4) . . . . ?
C32 C24 B44 C26 130.2(3) . . . . ?
C32 C24 B44 C29 -16.7(4) . . . . ?
C32 C24 B44 B56 -74.5(3) . . . . ?
C32 C24 C49 F9 178.8(2) . . . . ?
C32 C24 C49 C50 0.6(4) . . . . ?
C32 C34 C55 F23 -179.9(3) . . . . ?
C32 C34 C55 C50 -0.2(5) . . . . ?
C33 C48 C60 C63 -0.7(5) . . . . ?
C33 C52 C64 C63 -1.6(5) . . . . ?
C35 C38 C46 F17 -178.0(2) . . . . ?
C35 C38 C46 C31 1.1(4) . . . . ?
C36 C25 B56 C20 -86.8(3) . . . . ?
C36 C25 B56 C29 129.3(3) . . . . ?
C36 C25 B56 B44 63.1(4) . . . . ?
C37 C39 C43 F18 -178.0(3) . . . . ?
C37 C39 C43 C21 1.3(4) . . . . ?
C38 C35 C45 F3 -179.7(2) . . . . ?
C38 C35 C45 C26 -1.3(4) . . . . ?
C39 C37 C41 C20 -1.2(4) . . . . ?
C39 C37 C41 F2 179.2(2) . . . . ?
C41 C20 C21 F5 179.5(2) . . . . ?
C41 C20 C21 C43 -1.7(4) . . . . ?
C41 C20 B56 C25 -100.2(3) . . . . ?
C41 C20 B56 C29 46.4(3) . . . . ?
C41 C20 B56 B44 103.7(3) . . . . ?
C41 C37 C39 F14 179.7(3) . . . . ?
C41 C37 C39 C43 -0.8(4) . . . . ?
B44 C24 C32 F6 -4.7(4) . . . . ?
B44 C24 C32 C34 173.7(3) . . . . ?
B44 C24 C49 F9 3.3(4) . . . . ?
B44 C24 C49 C50 -174.9(3) . . . . ?
B44 C26 C31 F7 -2.8(4) . . . . ?
B44 C26 C31 C46 177.9(3) . . . . ?
B44 C26 C45 F3 1.6(4) . . . . ?
B44 C26 C45 C35 -176.8(3) . . . . ?
B44 C29 C30 C33 -75.3(3) . . . . ?
B44 C29 B56 C20 97.4(2) . . . . ?
B44 C29 B56 C25 -119.5(3) . . . . ?
C45 C26 C31 F7 179.9(2) . . . . ?
C45 C26 C31 C46 0.6(4) . . . . ?
C45 C26 B44 C24 -61.3(3) . . . . ?
C45 C26 B44 C29 87.1(3) . . . . ?
C45 C26 B44 B56 149.6(2) . . . . ?
C45 C35 C38 F16 -179.8(2) . . . . ?
C45 C35 C38 C46 0.3(4) . . . . ?
C48 C33 C52 C64 0.4(4) . . . . ?
C48 C60 C63 C64 -0.5(5) . . . . ?
C49 C24 C32 F6 -179.8(2) . . . . ?
C49 C24 C32 C34 -1.4(4) . . . . ?
C49 C24 B44 C26 -54.9(3) . . . . ?
C49 C24 B44 C29 158.2(2) . . . . ?
C49 C24 B44 B56 100.4(3) . . . . ?
C49 C50 C55 F23 179.1(3) . . . . ?
C49 C50 C55 C34 -0.6(5) . . . . ?
C52 C33 C48 C60 0.7(4) . . . . ?
B56 C20 C21 F5 -2.7(4) . . . . ?
B56 C20 C21 C43 176.1(3) . . . . ?
B56 C20 C41 C37 -175.6(3) . . . . ?
B56 C20 C41 F2 4.0(4) . . . . ?
B56 C25 C36 F1 -0.6(4) . . . . ?
B56 C25 C36 C47 177.7(3) . . . . ?
B56 C29 C30 C33 -163.5(2) . . . . ?
B56 C29 B44 C24 -92.7(3) . . . . ?
B56 C29 B44 C26 121.6(2) . . . . ?
C60 C63 C64 C52 1.6(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_1_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2296587'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C H Cl3, C32 H9 B2 F20, C9 H20 N'
_chemical_formula_sum            'C42 H30 B2 Cl3 F20 N'
_chemical_formula_weight         1056.687
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      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                   12.5809(10)
_cell_length_b                   13.2745(10)
_cell_length_c                   14.482(1)
_cell_angle_alpha                79.082(4)
_cell_angle_beta                 79.285(4)
_cell_angle_gamma                65.673(4)
_cell_volume                     2148.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6621
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.36
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      .
_exptl_crystal_description       shard
_exptl_crystal_F_000             1061.923
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44378
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        24.9997
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_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              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4941
_reflns_number_total             7538
_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         0.6494
_refine_diff_density_min         -0.6210
_refine_diff_density_rms         0.1533
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             14.1161
_refine_ls_goodness_of_fit_ref   1.0098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     621
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.0098
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1302P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2296
_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 Ternary CH refined with riding coordinates:
 C47(H47), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C43(H43a,H43b), N25(H25a,H25b), C61(H61a,H61b), C65(H65a,H65b), C66(H66a,H66b)
2.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C52(H52), C56(H56), C57(H57), C58(H58)
2.d Idealised Me refined as rotating group:
 C59(H59a,H59b,H59c), C62(H62a,H62b,H62c), C67(H67a,H67b,H67c), C68(H68a,H68b,
 H68c)
;
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
Cl1 Cl 0.94185(12) 0.19646(12) 0.03253(10) 0.0566(4) Uani 1.000000 .
Cl2 Cl 1.17115(12) 0.16902(10) -0.06787(9) 0.0533(4) Uani 1.000000 .
Cl3 Cl 1.00467(13) 0.38614(10) -0.02745(10) 0.0586(4) Uani 1.000000 .
C47 C 1.0562(4) 0.2438(3) 0.0122(3) 0.0327(10) Uani 1.000000 .
H47 H 1.0875(4) 0.2315(3) 0.0738(3) 0.0392(13) Uiso 1.000000 R
F4 F 0.1193(2) 0.1974(2) 0.37624(16) 0.0356(6) Uani 1.000000 .
F5 F 0.5122(2) 0.3645(2) 0.29687(17) 0.0343(6) Uani 1.000000 .
F6 F 0.0383(2) 0.3158(2) 0.21602(17) 0.0402(7) Uani 1.000000 .
F7 F 0.2561(2) 0.28500(19) 0.10584(16) 0.0349(6) Uani 1.000000 .
F8 F 0.2473(2) 0.61748(19) 0.18712(17) 0.0395(7) Uani 1.000000 .
F9 F 0.3663(2) 0.10849(19) 0.23776(16) 0.0333(6) Uani 1.000000 .
F10 F 0.0331(2) 0.63999(19) 0.31145(17) 0.0401(7) Uani 1.000000 .
F11 F 0.3558(2) 0.6540(2) 0.01647(17) 0.0441(7) Uani 1.000000 .
F12 F 0.4493(2) 0.2031(2) 0.48215(17) 0.0425(7) Uani 1.000000 .
F13 F 0.7120(2) 0.2634(2) 0.19032(18) 0.0412(7) Uani 1.000000 .
F14 F 0.4192(2) 0.5062(2) -0.11197(16) 0.0439(7) Uani 1.000000 .
F15 F 0.3642(3) 0.3226(2) -0.06377(17) 0.0472(7) Uani 1.000000 .
F16 F 0.5669(2) 0.0118(2) 0.12715(18) 0.0461(7) Uani 1.000000 .
F17 F 0.7418(2) 0.0900(2) 0.10172(18) 0.0442(7) Uani 1.000000 .
F18 F 0.1091(3) 0.0418(2) 0.52131(18) 0.0472(7) Uani 1.000000 .
F19 F 0.2672(3) -0.0346(2) 0.64815(18) 0.0506(8) Uani 1.000000 .
C20 C 0.2793(4) 0.3774(3) 0.0877(3) 0.0245(9) Uani 1.000000 .
F21 F 0.4378(3) 0.0481(2) 0.62767(18) 0.0530(8) Uani 1.000000 .
C22 C 0.4269(3) 0.2442(3) 0.2699(2) 0.0202(8) Uani 1.000000 .
F23 F -0.1914(3) 0.4174(3) 0.2059(2) 0.0651(9) Uani 1.000000 .
F24 F -0.1975(3) 0.7370(2) 0.30783(19) 0.0640(10) Uani 1.000000 .
C26 C 0.6242(4) 0.2284(3) 0.1999(3) 0.0267(9) Uani 1.000000 .
C27 C 0.3629(4) 0.1651(3) 0.4895(3) 0.0269(9) Uani 1.000000 .
C28 C 0.4492(4) 0.1528(3) 0.2254(3) 0.0241(9) Uani 1.000000 .
C29 C 0.2493(3) 0.4469(3) 0.1578(3) 0.0240(9) Uani 1.000000 .
C30 C 0.2763(4) 0.5397(3) 0.1272(3) 0.0276(10) Uani 1.000000 .
C31 C 0.0476(4) 0.4700(3) 0.2685(3) 0.0274(10) Uani 1.000000 .
C32 C 0.2066(4) 0.5375(3) 0.4906(3) 0.0266(9) Uani 1.000000 .
C33 C 0.2509(4) 0.4259(3) 0.3511(3) 0.0237(9) Uani 1.000000 .
H33 H 0.3094(4) 0.4612(3) 0.3306(3) 0.0284(11) Uiso 1.000000 R
C34 C 0.3306(4) 0.5621(3) 0.0388(3) 0.0278(10) Uani 1.000000 .
C35 C 0.5197(4) 0.2794(3) 0.2548(3) 0.0230(9) Uani 1.000000 .
C36 C 0.2851(4) 0.2071(3) 0.4223(3) 0.0233(9) Uani 1.000000 .
B37 B 0.3033(4) 0.2979(4) 0.3355(3) 0.0228(10) Uani 1.000000 .
C38 C 0.6387(4) 0.1402(3) 0.1552(3) 0.0307(10) Uani 1.000000 .
C39 C -0.0201(4) 0.5791(4) 0.2890(3) 0.0312(10) Uani 1.000000 .
C40 C -0.0170(4) 0.4199(4) 0.2412(3) 0.0325(10) Uani 1.000000 .
B41 B 0.1888(4) 0.4216(4) 0.2644(3) 0.0251(10) Uani 1.000000 .
C42 C 0.1931(4) 0.0828(3) 0.5115(3) 0.0310(10) Uani 1.000000 .
C43 C 0.1781(4) 0.4567(3) 0.4479(3) 0.0282(10) Uani 1.000000 .
H43a H 0.1923(4) 0.3877(3) 0.4929(3) 0.0338(12) Uiso 1.000000 R
H43b H 0.0936(4) 0.4902(3) 0.4396(3) 0.0338(12) Uiso 1.000000 R
C44 C 0.3349(4) 0.3959(4) -0.0013(3) 0.0303(10) Uani 1.000000 .
C45 C 0.2000(4) 0.1630(3) 0.4375(3) 0.0254(9) Uani 1.000000 .
C46 C 0.5518(4) 0.1005(3) 0.1683(3) 0.0297(10) Uani 1.000000 .
C48 C 0.2742(4) 0.0439(3) 0.5755(3) 0.0358(11) Uani 1.000000 .
F49 F -0.3141(3) 0.6282(3) 0.2538(2) 0.0808(12) Uani 1.000000 .
C50 C 0.1273(4) 0.6469(3) 0.4992(3) 0.0298(10) Uani 1.000000 .
H50 H 0.0532(4) 0.6733(3) 0.4764(3) 0.0358(12) Uiso 1.000000 R
C51 C 0.3628(4) 0.4884(4) -0.0261(3) 0.0292(10) Uani 1.000000 .
C52 C 0.1552(4) 0.7180(4) 0.5409(3) 0.0368(11) Uani 1.000000 .
H52 H 0.1002(4) 0.7922(4) 0.5462(3) 0.0442(13) Uiso 1.000000 R
C53 C -0.1976(4) 0.5778(5) 0.2585(3) 0.0481(14) Uani 1.000000 .
C54 C -0.1383(4) 0.6312(4) 0.2855(3) 0.0436(13) Uani 1.000000 .
C55 C 0.3590(4) 0.0847(4) 0.5642(3) 0.0333(11) Uani 1.000000 .
C56 C 0.2623(4) 0.6807(4) 0.5745(3) 0.0414(12) Uani 1.000000 .
H56 H 0.2811(4) 0.7288(4) 0.6036(3) 0.0497(15) Uiso 1.000000 R
C57 C 0.3146(4) 0.5023(4) 0.5238(3) 0.0321(10) Uani 1.000000 .
H57 H 0.3706(4) 0.4286(4) 0.5178(3) 0.0385(12) Uiso 1.000000 R
C58 C 0.3422(4) 0.5729(4) 0.5655(3) 0.0389(12) Uani 1.000000 .
H58 H 0.4165(4) 0.5470(4) 0.5880(3) 0.0467(14) Uiso 1.000000 R
C64 C -0.1363(4) 0.4711(5) 0.2353(3) 0.0430(13) Uani 1.000000 .
N25 N 0.2133(3) 0.8081(3) 0.2851(2) 0.0292(8) Uani 1.000000 .
H25a H 0.2157(3) 0.7462(3) 0.2636(2) 0.0351(10) Uiso 1.000000 R
H25b H 0.1818(3) 0.8055(3) 0.3477(2) 0.0351(10) Uiso 1.000000 R
C59 C 0.0197(4) 0.8819(4) 0.2298(4) 0.0450(13) Uani 1.000000 .
H59a H 0.0451(7) 0.8164(16) 0.1967(19) 0.0674(19) Uiso 1.000000 GR
H59b H -0.0131(17) 0.866(3) 0.2950(4) 0.0674(19) Uiso 1.000000 GR
H59c H -0.0403(12) 0.9451(10) 0.1970(19) 0.0674(19) Uiso 1.000000 GR
C60 C 0.3412(4) 0.7943(4) 0.2826(3) 0.0392(11) Uani 1.000000 .
C61 C 0.3864(5) 0.8222(5) 0.1800(3) 0.0488(13) Uani 1.000000 .
H61a H 0.4631(5) 0.8273(5) 0.1783(3) 0.0586(16) Uiso 1.000000 R
H61b H 0.3999(5) 0.7603(5) 0.1446(3) 0.0586(16) Uiso 1.000000 R
C62 C 0.4053(4) 0.6739(4) 0.3191(4) 0.0507(14) Uani 1.000000 .
H62a H 0.3670(18) 0.6565(8) 0.3818(11) 0.076(2) Uiso 1.000000 GR
H62b H 0.404(3) 0.6265(4) 0.2754(13) 0.076(2) Uiso 1.000000 GR
H62c H 0.4870(9) 0.6600(8) 0.324(2) 0.076(2) Uiso 1.000000 GR
C63 C 0.1247(4) 0.9109(4) 0.2309(3) 0.0359(11) Uani 1.000000 .
C65 C 0.1859(5) 0.9252(4) 0.1317(3) 0.0425(12) Uani 1.000000 .
H65a H 0.1964(5) 0.8625(4) 0.0984(3) 0.0510(14) Uiso 1.000000 R
H65b H 0.1350(5) 0.9949(4) 0.0965(3) 0.0510(14) Uiso 1.000000 R
C66 C 0.3048(5) 0.9297(5) 0.1299(3) 0.0483(13) Uani 1.000000 .
H66a H 0.2953(5) 0.9932(5) 0.1616(3) 0.0580(16) Uiso 1.000000 R
H66b H 0.3393(5) 0.9411(5) 0.0635(3) 0.0580(16) Uiso 1.000000 R
C67 C 0.0847(5) 1.0132(4) 0.2823(4) 0.0561(15) Uani 1.000000 .
H67a H 0.061(3) 0.9942(9) 0.3494(7) 0.084(2) Uiso 1.000000 GR
H67b H 0.1496(11) 1.0375(19) 0.276(2) 0.084(2) Uiso 1.000000 GR
H67c H 0.018(2) 1.0734(11) 0.2540(18) 0.084(2) Uiso 1.000000 GR
C68 C 0.3447(6) 0.8698(5) 0.3493(3) 0.0564(16) Uani 1.000000 .
H68a H 0.314(3) 0.9475(6) 0.3200(12) 0.085(2) Uiso 1.000000 GR
H68b H 0.296(3) 0.862(2) 0.4094(10) 0.085(2) Uiso 1.000000 GR
H68c H 0.4259(7) 0.848(2) 0.361(2) 0.085(2) Uiso 1.000000 GR
H37 H 0.219(4) 0.329(4) 0.285(3) 0.031(11) 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
Cl1 C47 1.751(5) . ?
Cl2 C47 1.747(4) . ?
Cl3 C47 1.743(4) . ?
C47 H47 1.0000 . ?
F4 C45 1.351(5) . ?
F5 C35 1.344(4) . ?
F6 C40 1.352(5) . ?
F7 C20 1.342(5) . ?
F8 C30 1.365(4) . ?
F9 C28 1.364(5) . ?
F10 C39 1.354(5) . ?
F11 C34 1.350(5) . ?
F12 C27 1.354(5) . ?
F13 C26 1.341(5) . ?
F14 C51 1.343(4) . ?
F15 C44 1.347(4) . ?
F16 C46 1.347(4) . ?
F17 C38 1.355(5) . ?
F18 C42 1.349(5) . ?
F19 C48 1.351(5) . ?
C20 C29 1.397(5) . ?
C20 C44 1.378(6) . ?
F21 C55 1.355(5) . ?
C22 C28 1.384(5) . ?
C22 C35 1.395(6) . ?
C22 B37 1.619(6) . ?
F23 C64 1.343(6) . ?
F24 C54 1.361(5) . ?
C26 C35 1.379(6) . ?
C26 C38 1.375(6) . ?
C27 C36 1.385(6) . ?
C27 C55 1.378(6) . ?
C28 C46 1.383(6) . ?
C29 C30 1.382(6) . ?
C29 B41 1.629(6) . ?
C30 C34 1.376(6) . ?
C31 C39 1.401(6) . ?
C31 C40 1.388(6) . ?
C31 B41 1.615(6) . ?
C32 C43 1.520(6) . ?
C32 C50 1.396(6) . ?
C32 C57 1.390(6) . ?
C33 H33 1.0000 . ?
C33 B37 1.593(6) . ?
C33 B41 1.618(6) . ?
C33 C43 1.549(5) . ?
C34 C51 1.374(6) . ?
C36 B37 1.623(6) . ?
C36 C45 1.384(6) . ?
B37 B41 1.947(7) . ?
B37 H37 1.29(4) . ?
C38 C46 1.368(6) . ?
C39 C54 1.363(6) . ?
C40 C64 1.381(7) . ?
B41 H37 1.13(4) . ?
C42 C45 1.379(6) . ?
C42 C48 1.379(6) . ?
C43 H43a 0.9900 . ?
C43 H43b 0.9900 . ?
C44 C51 1.379(6) . ?
C48 C55 1.355(6) . ?
F49 C53 1.346(5) . ?
C50 H50 0.9500 . ?
C50 C52 1.395(6) . ?
C52 H52 0.9500 . ?
C52 C56 1.379(7) . ?
C53 C54 1.366(8) . ?
C53 C64 1.377(7) . ?
C56 H56 0.9500 . ?
C56 C58 1.383(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(6) . ?
C58 H58 0.9500 . ?
N25 H25a 0.9200 . ?
N25 H25b 0.9200 . ?
N25 C60 1.538(6) . ?
N25 C63 1.545(5) . ?
C59 H59a 0.9800 . ?
C59 H59b 0.9800 . ?
C59 H59c 0.9800 . ?
C59 C63 1.523(7) . ?
C60 C61 1.523(6) . ?
C60 C62 1.504(7) . ?
C60 C68 1.535(7) . ?
C61 H61a 0.9900 . ?
C61 H61b 0.9900 . ?
C61 C66 1.514(7) . ?
C62 H62a 0.9800 . ?
C62 H62b 0.9800 . ?
C62 H62c 0.9800 . ?
C63 C65 1.516(6) . ?
C63 C67 1.527(6) . ?
C65 H65a 0.9900 . ?
C65 H65b 0.9900 . ?
C65 C66 1.517(7) . ?
C66 H66a 0.9900 . ?
C66 H66b 0.9900 . ?
C67 H67a 0.9800 . ?
C67 H67b 0.9800 . ?
C67 H67c 0.9800 . ?
C68 H68a 0.9800 . ?
C68 H68b 0.9800 . ?
C68 H68c 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
Cl2 C47 Cl1 111.3(2) . . ?
Cl3 C47 Cl1 110.8(2) . . ?
Cl3 C47 Cl2 110.7(2) . . ?
H47 C47 Cl1 107.94(15) . . ?
H47 C47 Cl2 107.94(15) . . ?
H47 C47 Cl3 107.94(15) . . ?
C29 C20 F7 120.1(3) . . ?
C44 C20 F7 116.0(3) . . ?
C44 C20 C29 123.9(4) . . ?
C35 C22 C28 114.0(3) . . ?
B37 C22 C28 120.1(4) . . ?
B37 C22 C35 125.8(3) . . ?
C35 C26 F13 120.7(4) . . ?
C38 C26 F13 119.7(4) . . ?
C38 C26 C35 119.6(4) . . ?
C36 C27 F12 119.2(4) . . ?
C55 C27 F12 117.1(4) . . ?
C55 C27 C36 123.6(4) . . ?
C22 C28 F9 119.3(3) . . ?
C46 C28 F9 116.0(3) . . ?
C46 C28 C22 124.7(4) . . ?
C30 C29 C20 112.9(4) . . ?
B41 C29 C20 123.6(4) . . ?
B41 C29 C30 123.5(3) . . ?
C29 C30 F8 119.3(3) . . ?
C34 C30 F8 115.6(4) . . ?
C34 C30 C29 125.1(4) . . ?
C40 C31 C39 113.3(4) . . ?
B41 C31 C39 119.7(4) . . ?
B41 C31 C40 126.5(4) . . ?
C50 C32 C43 122.5(4) . . ?
C57 C32 C43 119.7(4) . . ?
C57 C32 C50 117.8(4) . . ?
B37 C33 H33 113.0(2) . . ?
B41 C33 H33 113.0(2) . . ?
B41 C33 B37 74.6(3) . . ?
C43 C33 H33 113.0(2) . . ?
C43 C33 B37 117.1(3) . . ?
C43 C33 B41 120.7(3) . . ?
C30 C34 F11 120.6(4) . . ?
C51 C34 F11 119.8(4) . . ?
C51 C34 C30 119.5(4) . . ?
C22 C35 F5 120.6(3) . . ?
C26 C35 F5 116.2(4) . . ?
C26 C35 C22 123.1(3) . . ?
B37 C36 C27 118.5(4) . . ?
C45 C36 C27 114.1(4) . . ?
C45 C36 B37 127.4(4) . . ?
C33 B37 C22 120.9(4) . . ?
C36 B37 C22 111.0(3) . . ?
C36 B37 C33 119.0(3) . . ?
B41 B37 C22 111.6(3) . . ?
B41 B37 C33 53.3(2) . . ?
B41 B37 C36 130.5(3) . . ?
H37 B37 C22 108.9(17) . . ?
H37 B37 C33 84.3(19) . . ?
H37 B37 C36 108(2) . . ?
H37 B37 B41 33.5(19) . . ?
C26 C38 F17 119.3(4) . . ?
C46 C38 F17 120.5(4) . . ?
C46 C38 C26 120.1(4) . . ?
C31 C39 F10 119.4(4) . . ?
C54 C39 F10 116.3(4) . . ?
C54 C39 C31 124.3(5) . . ?
C31 C40 F6 119.4(4) . . ?
C64 C40 F6 116.7(4) . . ?
C64 C40 C31 123.8(4) . . ?
C31 B41 C29 110.9(3) . . ?
C33 B41 C29 116.7(4) . . ?
C33 B41 C31 121.5(3) . . ?
B37 B41 C29 109.9(3) . . ?
B37 B41 C31 134.1(3) . . ?
B37 B41 C33 52.1(2) . . ?
H37 B41 C29 109(2) . . ?
H37 B41 C31 106(2) . . ?
H37 B41 C33 89(2) . . ?
H37 B41 B37 39(2) . . ?
C45 C42 F18 120.9(4) . . ?
C48 C42 F18 120.1(4) . . ?
C48 C42 C45 119.0(4) . . ?
C33 C43 C32 113.9(3) . . ?
H43a C43 C32 108.8(2) . . ?
H43a C43 C33 108.8(2) . . ?
H43b C43 C32 108.8(2) . . ?
H43b C43 C33 108.8(2) . . ?
H43b C43 H43a 107.7 . . ?
C20 C44 F15 120.1(4) . . ?
C51 C44 F15 119.7(4) . . ?
C51 C44 C20 120.1(4) . . ?
C36 C45 F4 119.5(4) . . ?
C42 C45 F4 116.6(4) . . ?
C42 C45 C36 123.9(4) . . ?
C28 C46 F16 121.2(4) . . ?
C38 C46 F16 120.5(4) . . ?
C38 C46 C28 118.3(4) . . ?
C42 C48 F19 119.0(4) . . ?
C55 C48 F19 121.4(4) . . ?
C55 C48 C42 119.6(4) . . ?
H50 C50 C32 119.5(3) . . ?
C52 C50 C32 121.0(4) . . ?
C52 C50 H50 119.5(3) . . ?
C34 C51 F14 121.0(4) . . ?
C44 C51 F14 120.7(4) . . ?
C44 C51 C34 118.3(4) . . ?
H52 C52 C50 119.9(3) . . ?
C56 C52 C50 120.1(4) . . ?
C56 C52 H52 119.9(3) . . ?
C54 C53 F49 120.9(5) . . ?
C64 C53 F49 120.1(5) . . ?
C64 C53 C54 118.9(4) . . ?
C39 C54 F24 120.4(5) . . ?
C53 C54 F24 119.6(4) . . ?
C53 C54 C39 120.0(5) . . ?
C27 C55 F21 120.3(4) . . ?
C48 C55 F21 119.9(4) . . ?
C48 C55 C27 119.8(4) . . ?
H56 C56 C52 120.3(3) . . ?
C58 C56 C52 119.5(4) . . ?
C58 C56 H56 120.3(3) . . ?
H57 C57 C32 119.4(2) . . ?
C58 C57 C32 121.2(4) . . ?
C58 C57 H57 119.4(3) . . ?
C57 C58 C56 120.4(4) . . ?
H58 C58 C56 119.8(3) . . ?
H58 C58 C57 119.8(3) . . ?
C40 C64 F23 119.9(5) . . ?
C53 C64 F23 120.5(5) . . ?
C53 C64 C40 119.6(5) . . ?
H25b N25 H25a 106.7 . . ?
C60 N25 H25a 107.0(2) . . ?
C60 N25 H25b 107.0(2) . . ?
C63 N25 H25a 107.0(2) . . ?
C63 N25 H25b 107.0(2) . . ?
C63 N25 C60 121.3(3) . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?
C63 C59 H59a 109.5 . . ?
C63 C59 H59b 109.5 . . ?
C63 C59 H59c 109.5 . . ?
C61 C60 N25 107.5(4) . . ?
C62 C60 N25 104.9(4) . . ?
C62 C60 C61 111.8(4) . . ?
C68 C60 N25 108.8(4) . . ?
C68 C60 C61 113.3(4) . . ?
C68 C60 C62 110.2(4) . . ?
H61a C61 C60 108.6(3) . . ?
H61b C61 C60 108.6(3) . . ?
H61b C61 H61a 107.6 . . ?
C66 C61 C60 114.4(4) . . ?
C66 C61 H61a 108.6(3) . . ?
C66 C61 H61b 108.6(3) . . ?
H62a C62 C60 109.5 . . ?
H62b C62 C60 109.5 . . ?
H62b C62 H62a 109.5 . . ?
H62c C62 C60 109.5 . . ?
H62c C62 H62a 109.5 . . ?
H62c C62 H62b 109.5 . . ?
C59 C63 N25 105.8(3) . . ?
C65 C63 N25 106.4(4) . . ?
C65 C63 C59 111.3(4) . . ?
C67 C63 N25 110.7(4) . . ?
C67 C63 C59 109.3(4) . . ?
C67 C63 C65 113.1(4) . . ?
H65a C65 C63 108.9(2) . . ?
H65b C65 C63 108.9(3) . . ?
H65b C65 H65a 107.7 . . ?
C66 C65 C63 113.5(4) . . ?
C66 C65 H65a 108.9(3) . . ?
C66 C65 H65b 108.9(3) . . ?
C65 C66 C61 110.1(4) . . ?
H66a C66 C61 109.6(3) . . ?
H66a C66 C65 109.6(3) . . ?
H66b C66 C61 109.6(3) . . ?
H66b C66 C65 109.6(2) . . ?
H66b C66 H66a 108.2 . . ?
H67a C67 C63 109.5 . . ?
H67b C67 C63 109.5 . . ?
H67b C67 H67a 109.5 . . ?
H67c C67 C63 109.5 . . ?
H67c C67 H67a 109.5 . . ?
H67c C67 H67b 109.5 . . ?
H68a C68 C60 109.5 . . ?
H68b C68 C60 109.5 . . ?
H68b C68 H68a 109.5 . . ?
H68c C68 C60 109.5 . . ?
H68c C68 H68a 109.5 . . ?
H68c C68 H68b 109.5 . . ?
B41 H37 B37 107(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
F4 C45 C36 C27 -179.7(3) . . . . ?
F4 C45 C36 B37 -1.0(4) . . . . ?
F4 C45 C42 F18 -0.2(4) . . . . ?
F4 C45 C42 C48 179.2(3) . . . . ?
F5 C35 C22 C28 -177.3(4) . . . . ?
F5 C35 C22 B37 0.6(5) . . . . ?
F5 C35 C26 F13 0.1(4) . . . . ?
F5 C35 C26 C38 179.5(3) . . . . ?
F6 C40 C31 C39 177.6(4) . . . . ?
F6 C40 C31 B41 6.4(5) . . . . ?
F6 C40 C64 F23 0.1(4) . . . . ?
F6 C40 C64 C53 -179.0(4) . . . . ?
F7 C20 C29 C30 -178.5(4) . . . . ?
F7 C20 C29 B41 1.4(5) . . . . ?
F7 C20 C44 F15 -0.8(4) . . . . ?
F7 C20 C44 C51 -179.7(4) . . . . ?
F8 C30 C29 C20 177.3(4) . . . . ?
F8 C30 C29 B41 -2.7(5) . . . . ?
F8 C30 C34 F11 2.2(4) . . . . ?
F8 C30 C34 C51 -179.9(4) . . . . ?
F9 C28 C22 C35 177.7(3) . . . . ?
F9 C28 C22 B37 -0.3(4) . . . . ?
F9 C28 C46 F16 0.6(4) . . . . ?
F9 C28 C46 C38 -178.6(3) . . . . ?
F10 C39 C31 C40 -176.3(4) . . . . ?
F10 C39 C31 B41 -4.5(4) . . . . ?
F10 C39 C54 F24 -2.7(4) . . . . ?
F10 C39 C54 C53 176.5(4) . . . . ?
F11 C34 C30 C29 -178.4(4) . . . . ?
F11 C34 C51 F14 0.0(4) . . . . ?
F11 C34 C51 C44 -179.5(4) . . . . ?
F12 C27 C36 B37 1.7(4) . . . . ?
F12 C27 C36 C45 -179.4(3) . . . . ?
F12 C27 C55 F21 1.2(4) . . . . ?
F12 C27 C55 C48 179.8(4) . . . . ?
F13 C26 C35 C22 -177.8(3) . . . . ?
F13 C26 C38 F17 -0.3(4) . . . . ?
F13 C26 C38 C46 176.9(4) . . . . ?
F14 C51 C34 C30 -177.9(4) . . . . ?
F14 C51 C44 F15 -0.2(4) . . . . ?
F14 C51 C44 C20 178.6(4) . . . . ?
F15 C44 C20 C29 177.8(4) . . . . ?
F15 C44 C51 C34 179.3(4) . . . . ?
F16 C46 C28 C22 -179.9(3) . . . . ?
F16 C46 C38 F17 -0.8(4) . . . . ?
F16 C46 C38 C26 -177.9(4) . . . . ?
F17 C38 C26 C35 -179.7(4) . . . . ?
F17 C38 C46 C28 178.4(4) . . . . ?
F18 C42 C45 C36 -178.8(3) . . . . ?
F18 C42 C48 F19 -0.7(4) . . . . ?
F18 C42 C48 C55 179.2(4) . . . . ?
F19 C48 C42 C45 179.8(4) . . . . ?
F19 C48 C55 F21 -1.1(5) . . . . ?
F19 C48 C55 C27 -179.7(4) . . . . ?
C20 C29 C30 C34 -2.2(4) . . . . ?
C20 C29 B41 C31 -86.6(4) . . . . ?
C20 C29 B41 C33 128.6(4) . . . . ?
C20 C29 B41 B37 71.9(4) . . . . ?
C20 C44 C51 C34 -1.9(5) . . . . ?
F21 C55 C27 C36 -179.6(3) . . . . ?
F21 C55 C48 C42 179.0(4) . . . . ?
C22 C28 C46 C38 0.9(5) . . . . ?
C22 C35 C26 C38 1.6(5) . . . . ?
C22 B37 C33 B41 95.0(4) . . . . ?
C22 B37 C33 C43 -147.9(4) . . . . ?
C22 B37 C36 C27 63.8(4) . . . . ?
C22 B37 C36 C45 -114.9(3) . . . . ?
F23 C64 C40 C31 178.3(4) . . . . ?
F23 C64 C53 F49 1.4(5) . . . . ?
F23 C64 C53 C54 -178.1(4) . . . . ?
F24 C54 C39 C31 179.1(4) . . . . ?
F24 C54 C53 F49 -0.1(5) . . . . ?
F24 C54 C53 C64 179.4(4) . . . . ?
C26 C38 C46 C28 1.3(5) . . . . ?
C27 C36 B37 C33 -83.6(4) . . . . ?
C27 C36 B37 B41 -148.5(3) . . . . ?
C27 C36 C45 C42 -1.2(4) . . . . ?
C27 C55 C48 C42 0.4(5) . . . . ?
C29 C30 C34 C51 -0.5(5) . . . . ?
C29 B41 C31 C39 -89.9(4) . . . . ?
C29 B41 C31 C40 80.7(4) . . . . ?
C29 B41 C33 B37 -95.3(4) . . . . ?
C29 B41 C33 C43 152.0(3) . . . . ?
C30 C34 C51 C44 2.6(5) . . . . ?
C31 C39 C54 C53 -1.7(5) . . . . ?
C31 C40 C64 C53 -0.8(5) . . . . ?
C31 B41 C33 B37 123.8(5) . . . . ?
C31 B41 C33 C43 11.1(5) . . . . ?
C32 C43 C33 B37 136.2(3) . . . . ?
C32 C43 C33 B41 -136.3(3) . . . . ?
C32 C50 C52 C56 -0.0(5) . . . . ?
C32 C57 C58 C56 -0.3(5) . . . . ?
C33 B37 C36 C45 97.7(4) . . . . ?
C36 C45 C42 C48 0.7(5) . . . . ?
C39 C54 C53 F49 -179.3(4) . . . . ?
C39 C54 C53 C64 0.1(5) . . . . ?
C40 C64 C53 F49 -179.5(4) . . . . ?
C40 C64 C53 C54 1.1(5) . . . . ?
C50 C52 C56 C58 0.7(5) . . . . ?
C52 C56 C58 C57 -0.6(5) . . . . ?
N25 C60 C61 C66 48.2(4) . . . . ?
N25 C63 C65 C66 -52.9(4) . . . . ?
C59 C63 C65 C66 -167.7(4) . . . . ?
C60 C61 C66 C65 -58.0(5) . . . . ?
C61 C66 C65 C63 60.8(4) . . . . ?


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

data_1_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2296589'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H39 B2 F20 P, 1.5(C6 H5 Cl)'
_chemical_formula_sum            'C61 H46.50 B2 Cl1.50 F20 P'
_chemical_formula_weight         1265.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9514(16)
_cell_length_b                   12.3919(14)
_cell_length_c                   20.556(3)
_cell_angle_alpha                94.090(5)
_cell_angle_beta                 101.071(6)
_cell_angle_gamma                97.474(5)
_cell_volume                     2947.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60484
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.755
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7533
_reflns_number_total             10364
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1144P)²+2.5732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2100
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl41(0.5) C81(0.5) C84(0.5) H84(0.5) C85(0.5) H85(0.5) C86(0.5)
 H86(0.5) C87(0.5) H87(0.5) C88(0.5) H88(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C28(H28), C29(H29), C30(H30), C42(H42), C56(H56), C57(H57),
 C58(H58), C64(H64), C71(H71), C72(H72), C73(H73), C68(H68), C76(H76), C80(H80),
  C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88)
3.b Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C70(H70A,H70B,H70C), C78(H78A,
 H78B,H78C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.45785(7) 0.08472(7) 0.28756(4) 0.0205(2) Uani 1 1 d . . . . .
F2 F 1.00703(17) -0.06062(17) 0.05482(10) 0.0319(5) Uani 1 1 d . . . . .
F3 F 0.97538(15) 0.02473(16) 0.17037(9) 0.0269(4) Uani 1 1 d . . . . .
F4 F 0.66660(16) -0.19501(15) 0.21181(10) 0.0293(5) Uani 1 1 d . . . . .
F5 F 0.99968(16) 0.04875(15) 0.31960(10) 0.0312(5) Uani 1 1 d . . . . .
F6 F 0.78359(18) 0.44167(17) 0.32526(11) 0.0369(5) Uani 1 1 d . . . . .
F7 F 0.75819(19) -0.36043(15) 0.26546(11) 0.0356(5) Uani 1 1 d . . . . .
F8 F 0.57215(16) -0.07731(17) 0.09917(10) 0.0316(5) Uani 1 1 d . . . . .
F9 F 1.11288(18) 0.27215(18) 0.32566(11) 0.0398(5) Uani 1 1 d . . . . .
F10 F 1.08803(18) -0.11756(19) 0.37376(11) 0.0416(6) Uani 1 1 d . . . . .
F11 F 0.9714(2) -0.32573(17) 0.34582(11) 0.0422(6) Uani 1 1 d . . . . .
F12 F 0.60523(18) -0.16101(18) -0.01678(10) 0.0390(5) Uani 1 1 d . . . . .
F13 F 0.82193(19) -0.15588(18) -0.04182(10) 0.0392(5) Uani 1 1 d . . . . .
F14 F 1.1380(2) 0.4798(2) 0.26273(14) 0.0567(7) Uani 1 1 d . . . . .
F15 F 0.9993(3) 0.3625(2) 0.52636(11) 0.0626(8) Uani 1 1 d . . . . .
C16 C 0.6418(3) 0.0441(2) 0.23143(15) 0.0176(6) Uani 1 1 d . . . . .
H16 H 0.586566 0.051968 0.192806 0.021 Uiso 1 1 calc R U . . .
F17 F 1.1485(2) 0.2770(2) 0.45949(12) 0.0599(7) Uani 1 1 d . . . . .
F18 F 0.8181(2) 0.4473(2) 0.45885(12) 0.0579(7) Uani 1 1 d . . . . .
F19 F 0.7508(2) 0.44961(18) 0.15387(13) 0.0501(6) Uani 1 1 d . . . . .
C20 C 0.9473(3) 0.3566(2) 0.32114(15) 0.0203(7) Uani 1 1 d . . . . .
C21 C 0.6029(3) 0.0484(2) 0.28897(15) 0.0188(7) Uani 1 1 d . . . . .
C22 C 0.7730(3) -0.0200(2) 0.14126(15) 0.0190(7) Uani 1 1 d . . . . .
F23 F 1.0122(3) 0.7563(2) 0.13651(15) 0.0662(8) Uani 1 1 d . . . . .
C24 C 0.6771(3) 0.0250(3) 0.35244(15) 0.0189(7) Uani 1 1 d . . . . .
C25 C 0.8803(3) -0.0198(2) 0.12499(15) 0.0203(7) Uani 1 1 d . . . . .
F26 F 0.7966(3) 0.6442(2) 0.10601(15) 0.0684(8) Uani 1 1 d . . . . .
C27 C 0.9837(3) -0.1365(3) 0.33343(16) 0.0268(8) Uani 1 1 d . . . . .
C28 C 0.7564(3) 0.1067(3) 0.39210(16) 0.0232(7) Uani 1 1 d . . . . .
H28 H 0.762294 0.179162 0.379540 0.028 Uiso 1 1 calc R U . . .
C29 C 0.8340(3) 0.1508(2) 0.23810(16) 0.0186(7) Uani 1 1 d . . . . .
H29 H 0.861641 0.166929 0.284751 0.022 Uiso 1 1 calc R U . . .
C30 C 0.7436(3) -0.1043(3) 0.42883(17) 0.0274(8) Uani 1 1 d . . . . .
H30 H 0.739566 -0.177104 0.440834 0.033 Uiso 1 1 calc R U . . .
C31 C 0.8279(3) -0.0643(2) 0.26204(15) 0.0189(7) Uani 1 1 d . . . . .
C32 C 0.8171(3) -0.2592(3) 0.27856(17) 0.0256(8) Uani 1 1 d . . . . .
C33 C 0.6828(3) -0.0702(3) 0.09108(16) 0.0234(7) Uani 1 1 d . . . . .
C34 C 0.9345(3) -0.0512(3) 0.30470(16) 0.0237(7) Uani 1 1 d . . . . .
C35 C 0.8988(3) -0.0632(3) 0.06497(17) 0.0243(7) Uani 1 1 d . . . . .
C36 C 0.9425(3) 0.4570(3) 0.20920(16) 0.0246(7) Uani 1 1 d . . . . .
C37 C 0.9244(3) -0.2413(3) 0.31989(17) 0.0285(8) Uani 1 1 d . . . . .
C38 C 0.7723(3) -0.1719(3) 0.25157(16) 0.0211(7) Uani 1 1 d . . . . .
C39 C 0.8580(3) 0.2380(3) 0.20300(16) 0.0196(7) Uani 1 1 d . . . . .
C40 C 0.8061(3) -0.1111(3) 0.01690(16) 0.0268(8) Uani 1 1 d . . . . .
C42 C 0.6714(3) -0.0809(3) 0.37146(16) 0.0221(7) Uani 1 1 d . . . . .
H42 H 0.617589 -0.137968 0.344974 0.027 Uiso 1 1 calc R U . . .
C43 C 0.8337(3) 0.2293(2) 0.12860(16) 0.0204(7) Uani 1 1 d . . . . .
C44 C 0.8759(3) 0.4015(3) 0.35781(17) 0.0253(7) Uani 1 1 d . . . . .
F45 F 1.1815(2) 0.6764(2) 0.21648(18) 0.0801(10) Uani 1 1 d . . . . .
C46 C 0.4099(3) 0.0574(3) 0.36917(17) 0.0279(8) Uani 1 1 d . . . . .
B47 B 0.7694(3) 0.0273(3) 0.21794(18) 0.0184(7) Uani 1 1 d . . . . .
C48 C 1.0391(3) 0.3159(3) 0.35754(17) 0.0270(8) Uani 1 1 d . . . . .
C49 C 0.3553(3) -0.0041(3) 0.21552(17) 0.0271(8) Uani 1 1 d . . . . .
C50 C 0.4642(3) 0.2356(3) 0.27473(18) 0.0296(8) Uani 1 1 d . . . . .
C51 C 0.5361(3) 0.2658(3) 0.2221(2) 0.0351(9) Uani 1 1 d . . . . .
H51A H 0.614595 0.249527 0.236768 0.053 Uiso 1 1 calc R U . . .
H51B H 0.538807 0.343949 0.216673 0.053 Uiso 1 1 calc R U . . .
H51C H 0.500636 0.223058 0.179508 0.053 Uiso 1 1 calc R U . . .
C52 C 0.8916(4) 0.4038(3) 0.42582(19) 0.0354(9) Uani 1 1 d . . . . .
C53 C 0.3599(3) 0.0388(3) 0.14679(18) 0.0352(9) Uani 1 1 d . . . . .
H53A H 0.334293 0.110756 0.145864 0.053 Uiso 1 1 calc R U . . .
H53B H 0.309171 -0.012342 0.111529 0.053 Uiso 1 1 calc R U . . .
H53C H 0.439122 0.045063 0.139614 0.053 Uiso 1 1 calc R U . . .
C54 C 0.6972(3) -0.1144(3) 0.03012(16) 0.0256(8) Uani 1 1 d . . . . .
C55 C 0.5035(3) 0.1005(3) 0.43177(17) 0.0322(8) Uani 1 1 d . . . . .
H55A H 0.560457 0.050006 0.438545 0.048 Uiso 1 1 calc R U . . .
H55B H 0.467761 0.105907 0.470741 0.048 Uiso 1 1 calc R U . . .
H55C H 0.541814 0.172900 0.425740 0.048 Uiso 1 1 calc R U . . .
C56 C 0.7227(3) 0.2028(3) 0.09032(17) 0.0284(8) Uani 1 1 d . . . . .
H56 H 0.659165 0.189876 0.111761 0.034 Uiso 1 1 calc R U . . .
C57 C 0.8273(3) 0.0842(3) 0.44974(17) 0.0312(8) Uani 1 1 d . . . . .
H57 H 0.880111 0.141639 0.476573 0.037 Uiso 1 1 calc R U . . .
C58 C 0.9251(3) 0.2510(3) 0.09563(17) 0.0265(8) Uani 1 1 d . . . . .
H58 H 1.001458 0.271081 0.120731 0.032 Uiso 1 1 calc R U . . .
C59 C 0.9826(4) 0.3622(3) 0.46009(18) 0.0402(10) Uani 1 1 d . . . . .
C60 C 0.8592(3) 0.5014(3) 0.16843(18) 0.0303(8) Uani 1 1 d . . . . .
C61 C 1.0582(3) 0.3183(3) 0.42582(19) 0.0346(9) Uani 1 1 d . . . . .
C62 C 0.3793(3) -0.0655(3) 0.37349(19) 0.0333(9) Uani 1 1 d . . . . .
H62A H 0.312315 -0.095197 0.338436 0.050 Uiso 1 1 calc R U . . .
H62B H 0.361181 -0.077465 0.417159 0.050 Uiso 1 1 calc R U . . .
H62C H 0.444990 -0.102330 0.367649 0.050 Uiso 1 1 calc R U . . .
C63 C 0.3037(3) 0.1135(3) 0.3751(2) 0.0373(9) Uani 1 1 d . . . . .
H63A H 0.326376 0.192993 0.381538 0.056 Uiso 1 1 calc R U . . .
H63B H 0.272679 0.089134 0.413316 0.056 Uiso 1 1 calc R U . . .
H63C H 0.244546 0.093816 0.334338 0.056 Uiso 1 1 calc R U . . .
C64 C 0.7951(4) 0.2149(3) -0.01012(18) 0.0436(11) Uani 1 1 d . . . . .
H64 H 0.781887 0.208629 -0.057393 0.052 Uiso 1 1 calc R U . . .
C65 C 0.3885(3) -0.1203(3) 0.21248(19) 0.0330(8) Uani 1 1 d . . . . .
H65A H 0.465604 -0.117419 0.202273 0.049 Uiso 1 1 calc R U . . .
H65B H 0.332598 -0.167859 0.177656 0.049 Uiso 1 1 calc R U . . .
H65C H 0.388503 -0.149382 0.255571 0.049 Uiso 1 1 calc R U . . .
B66 B 0.9157(3) 0.3471(3) 0.24222(19) 0.0219(8) Uani 1 1 d . . . . .
C67 C 0.9897(4) 0.6592(3) 0.1599(2) 0.0410(10) Uani 1 1 d . . . . .
C69 C 1.0508(3) 0.5184(3) 0.22405(19) 0.0333(9) Uani 1 1 d . . . . .
C70 C 0.5253(4) 0.3052(3) 0.3397(2) 0.0425(10) Uani 1 1 d . . . . .
H70A H 0.477439 0.296331 0.373260 0.064 Uiso 1 1 calc R U . . .
H70B H 0.537681 0.382273 0.331425 0.064 Uiso 1 1 calc R U . . .
H70C H 0.599786 0.281231 0.355956 0.064 Uiso 1 1 calc R U . . .
C71 C 0.9051(4) 0.2435(3) 0.02660(18) 0.0362(9) Uani 1 1 d . . . . .
H71 H 0.967734 0.258303 0.004681 0.043 Uiso 1 1 calc R U . . .
C72 C 0.8216(3) -0.0212(3) 0.46854(17) 0.0335(9) Uani 1 1 d . . . . .
H72 H 0.870346 -0.036450 0.508009 0.040 Uiso 1 1 calc R U . . .
C73 C 0.7034(4) 0.1951(3) 0.02155(19) 0.0417(10) Uani 1 1 d . . . . .
H73 H 0.627225 0.176205 -0.003941 0.050 Uiso 1 1 calc R U . . .
C75 C 1.0755(4) 0.6189(3) 0.2006(2) 0.0452(11) Uani 1 1 d . . . . .
C78 C 0.2280(3) -0.0103(4) 0.2222(2) 0.0385(9) Uani 1 1 d . . . . .
H78A H 0.217898 -0.043254 0.263030 0.058 Uiso 1 1 calc R U . . .
H78B H 0.178362 -0.055081 0.183620 0.058 Uiso 1 1 calc R U . . .
H78C H 0.207080 0.063590 0.224240 0.058 Uiso 1 1 calc R U . . .
C79 C 0.8815(4) 0.6014(3) 0.1438(2) 0.0409(10) Uani 1 1 d . . . . .
Cl1 Cl 0.24350(14) 0.65513(15) 0.40158(10) 0.0930(5) Uani 1 1 d . . . . .
C68 C 0.5267(4) 0.6192(3) 0.3330(3) 0.0537(12) Uani 1 1 d . . . . .
H68 H 0.548854 0.616770 0.291002 0.064 Uiso 1 1 calc R U . . .
C76 C 0.4156(4) 0.6319(4) 0.3368(3) 0.0517(11) Uani 1 1 d . . . . .
H76 H 0.360841 0.638276 0.297676 0.062 Uiso 1 1 calc R U . . .
C77 C 0.3841(4) 0.6355(4) 0.3980(3) 0.0545(12) Uani 1 1 d . . . . .
C80 C 0.5721(5) 0.6123(4) 0.4499(3) 0.0766(18) Uani 1 1 d . . . . .
H80 H 0.626485 0.604481 0.488957 0.092 Uiso 1 1 calc R U . . .
C82 C 0.6046(4) 0.6100(4) 0.3886(3) 0.0619(14) Uani 1 1 d . . . . .
H82 H 0.681521 0.602040 0.385737 0.074 Uiso 1 1 calc R U . . .
C83 C 0.4601(6) 0.6259(4) 0.4542(3) 0.0709(16) Uani 1 1 d . . . . .
H83 H 0.437488 0.628527 0.496036 0.085 Uiso 1 1 calc R U . . .
Cl41 Cl 0.1363(2) 0.4612(2) 0.0533(2) 0.0940(12) Uani 0.5 1 d . . P . .
C81 C 0.2844(7) 0.4966(6) 0.0762(4) 0.0395(19) Uani 0.5 1 d . . P . .
C84 C 0.3568(9) 0.4185(7) 0.0628(5) 0.061(3) Uani 0.5 1 d . . P . .
H84 H 0.324794 0.347280 0.042051 0.074 Uiso 0.5 1 calc R U P . .
C85 C 0.3343(10) 0.5899(8) 0.1125(6) 0.068(3) Uani 0.5 1 d . . P . .
H85 H 0.288465 0.639154 0.128093 0.081 Uiso 0.5 1 calc R U P . .
C86 C 0.4512(10) 0.6144(9) 0.1270(8) 0.094(5) Uani 0.5 1 d . . P . .
H86 H 0.485296 0.685740 0.146641 0.113 Uiso 0.5 1 calc R U P . .
C87 C 0.5104(9) 0.5519(9) 0.1163(6) 0.072(3) Uani 0.5 1 d . . P . .
H87 H 0.590782 0.572087 0.132928 0.086 Uiso 0.5 1 calc R U P . .
C88 C 0.4738(10) 0.4489(9) 0.0808(6) 0.068(3) Uani 0.5 1 d . . P . .
H88 H 0.526546 0.402919 0.069878 0.082 Uiso 0.5 1 calc R U P . .
C2 C 0.3432(4) 0.2694(3) 0.2527(2) 0.0421(10) Uani 1 1 d . . . . .
H2A H 0.307788 0.234015 0.207999 0.063 Uiso 1 1 calc R U . . .
H2B H 0.350708 0.349020 0.252037 0.063 Uiso 1 1 calc R U . . .
H2C H 0.294665 0.246601 0.284087 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C21 1.842(3) . ?
P1 C46 1.912(3) . ?
P1 C49 1.904(3) . ?
P1 C50 1.901(3) . ?
F2 C35 1.346(4) . ?
F3 C25 1.350(4) . ?
F4 C38 1.349(4) . ?
F5 C34 1.355(4) . ?
F6 C44 1.349(4) . ?
F7 C32 1.339(4) . ?
F8 C33 1.357(4) . ?
F9 C48 1.340(4) . ?
F10 C27 1.340(4) . ?
F11 C37 1.346(4) . ?
F12 C54 1.349(4) . ?
F13 C40 1.349(4) . ?
F14 C69 1.345(4) . ?
F15 C59 1.338(4) . ?
C16 H16 0.9500 . ?
C16 C21 1.352(4) . ?
C16 B47 1.637(4) . ?
F17 C61 1.346(4) . ?
F18 C52 1.350(4) . ?
F19 C60 1.337(4) . ?
C20 C44 1.384(5) . ?
C20 C48 1.379(5) . ?
C20 B66 1.586(5) . ?
C21 C24 1.500(4) . ?
C22 C25 1.385(4) . ?
C22 C33 1.385(5) . ?
C22 B47 1.653(5) . ?
F23 C67 1.341(4) . ?
C24 C28 1.387(4) . ?
C24 C42 1.393(4) . ?
C25 C35 1.379(5) . ?
F26 C79 1.344(5) . ?
C27 C34 1.389(5) . ?
C27 C37 1.378(5) . ?
C28 H28 0.9500 . ?
C28 C57 1.386(5) . ?
C29 H29 0.9500 . ?
C29 C39 1.371(4) . ?
C29 B47 1.609(5) . ?
C30 H30 0.9500 . ?
C30 C42 1.394(5) . ?
C30 C72 1.391(5) . ?
C31 C34 1.385(5) . ?
C31 C38 1.393(4) . ?
C31 B47 1.646(5) . ?
C32 C37 1.377(5) . ?
C32 C38 1.373(5) . ?
C33 C54 1.381(5) . ?
C35 C40 1.372(5) . ?
C36 C60 1.373(5) . ?
C36 B66 1.587(5) . ?
C36 C69 1.381(5) . ?
C39 C43 1.494(4) . ?
C39 B66 1.530(5) . ?
C40 C54 1.376(5) . ?
C42 H42 0.9500 . ?
C43 C56 1.392(5) . ?
C43 C58 1.400(5) . ?
C44 C52 1.372(5) . ?
F45 C75 1.339(5) . ?
C46 C55 1.545(5) . ?
C46 C62 1.532(5) . ?
C46 C63 1.544(5) . ?
C48 C61 1.375(5) . ?
C49 C53 1.553(5) . ?
C49 C65 1.542(5) . ?
C49 C78 1.547(5) . ?
C50 C51 1.543(5) . ?
C50 C70 1.536(6) . ?
C50 C2 1.551(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C59 1.360(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C73 1.382(5) . ?
C57 H57 0.9500 . ?
C57 C72 1.385(5) . ?
C58 H58 0.9500 . ?
C58 C71 1.387(5) . ?
C59 C61 1.387(6) . ?
C60 C79 1.385(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C71 1.373(6) . ?
C64 C73 1.382(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C67 C75 1.365(6) . ?
C67 C79 1.363(6) . ?
C69 C75 1.384(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
Cl1 C77 1.744(5) . ?
C68 H68 0.9500 . ?
C68 C76 1.374(6) . ?
C68 C82 1.350(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.379(7) . ?
C77 C83 1.348(7) . ?
C80 H80 0.9500 . ?
C80 C82 1.388(8) . ?
C80 C83 1.389(8) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
Cl41 C81 1.731(8) . ?
C81 C84 1.425(13) . ?
C81 C85 1.333(12) . ?
C84 H84 0.9500 . ?
C84 C88 1.371(14) . ?
C85 H85 0.9500 . ?
C85 C86 1.359(15) . ?
C86 H86 0.9500 . ?
C86 C87 1.152(15) . ?
C87 H87 0.9500 . ?
C87 C88 1.397(15) . ?
C88 H88 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
C21 P1 C46 110.80(15) . . ?
C21 P1 C49 107.25(15) . . ?
C21 P1 C50 107.63(15) . . ?
C49 P1 C46 109.54(15) . . ?
C50 P1 C46 110.25(15) . . ?
C50 P1 C49 111.32(16) . . ?
C21 C16 H16 115.0 . . ?
C21 C16 B47 130.1(3) . . ?
B47 C16 H16 115.0 . . ?
C44 C20 B66 119.9(3) . . ?
C48 C20 C44 115.7(3) . . ?
C48 C20 B66 124.3(3) . . ?
C16 C21 P1 118.5(2) . . ?
C16 C21 C24 120.4(3) . . ?
C24 C21 P1 121.1(2) . . ?
C25 C22 B47 117.4(3) . . ?
C33 C22 C25 113.5(3) . . ?
C33 C22 B47 128.8(3) . . ?
C28 C24 C21 121.2(3) . . ?
C28 C24 C42 118.3(3) . . ?
C42 C24 C21 120.5(3) . . ?
F3 C25 C22 119.2(3) . . ?
F3 C25 C35 116.0(3) . . ?
C35 C25 C22 124.8(3) . . ?
F10 C27 C34 120.5(3) . . ?
F10 C27 C37 120.1(3) . . ?
C37 C27 C34 119.4(3) . . ?
C24 C28 H28 119.5 . . ?
C57 C28 C24 121.1(3) . . ?
C57 C28 H28 119.5 . . ?
C39 C29 H29 112.8 . . ?
C39 C29 B47 134.3(3) . . ?
B47 C29 H29 112.8 . . ?
C42 C30 H30 120.0 . . ?
C72 C30 H30 120.0 . . ?
C72 C30 C42 120.1(3) . . ?
C34 C31 C38 113.4(3) . . ?
C34 C31 B47 127.8(3) . . ?
C38 C31 B47 118.4(3) . . ?
F7 C32 C37 119.9(3) . . ?
F7 C32 C38 121.1(3) . . ?
C38 C32 C37 119.0(3) . . ?
F8 C33 C22 120.8(3) . . ?
F8 C33 C54 115.4(3) . . ?
C54 C33 C22 123.8(3) . . ?
F5 C34 C27 115.5(3) . . ?
F5 C34 C31 120.5(3) . . ?
C31 C34 C27 124.0(3) . . ?
F2 C35 C25 120.0(3) . . ?
F2 C35 C40 120.9(3) . . ?
C40 C35 C25 119.1(3) . . ?
C60 C36 B66 122.9(3) . . ?
C60 C36 C69 115.6(3) . . ?
C69 C36 B66 121.3(3) . . ?
F11 C37 C27 120.5(3) . . ?
F11 C37 C32 120.2(3) . . ?
C32 C37 C27 119.3(3) . . ?
F4 C38 C31 119.1(3) . . ?
F4 C38 C32 116.0(3) . . ?
C32 C38 C31 124.9(3) . . ?
C29 C39 C43 122.6(3) . . ?
C29 C39 B66 118.1(3) . . ?
C43 C39 B66 119.3(3) . . ?
F13 C40 C35 120.4(3) . . ?
F13 C40 C54 120.7(3) . . ?
C35 C40 C54 118.9(3) . . ?
C24 C42 C30 120.9(3) . . ?
C24 C42 H42 119.6 . . ?
C30 C42 H42 119.6 . . ?
C56 C43 C39 122.5(3) . . ?
C56 C43 C58 118.2(3) . . ?
C58 C43 C39 119.3(3) . . ?
F6 C44 C20 118.8(3) . . ?
F6 C44 C52 117.9(3) . . ?
C52 C44 C20 123.3(3) . . ?
C55 C46 P1 113.4(2) . . ?
C62 C46 P1 111.1(2) . . ?
C62 C46 C55 106.0(3) . . ?
C62 C46 C63 108.8(3) . . ?
C63 C46 P1 110.6(2) . . ?
C63 C46 C55 106.7(3) . . ?
C16 B47 C22 115.6(3) . . ?
C16 B47 C31 113.1(2) . . ?
C29 B47 C16 99.1(2) . . ?
C29 B47 C22 113.2(3) . . ?
C29 B47 C31 114.6(3) . . ?
C31 B47 C22 101.9(2) . . ?
F9 C48 C20 119.2(3) . . ?
F9 C48 C61 118.3(3) . . ?
C61 C48 C20 122.4(3) . . ?
C53 C49 P1 113.1(2) . . ?
C65 C49 P1 109.1(2) . . ?
C65 C49 C53 107.2(3) . . ?
C65 C49 C78 109.6(3) . . ?
C78 C49 P1 112.3(3) . . ?
C78 C49 C53 105.4(3) . . ?
C51 C50 P1 110.9(2) . . ?
C51 C50 C2 108.4(3) . . ?
C70 C50 P1 109.7(3) . . ?
C70 C50 C51 106.3(3) . . ?
C70 C50 C2 108.5(3) . . ?
C2 C50 P1 112.8(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F18 C52 C44 120.7(4) . . ?
F18 C52 C59 119.9(3) . . ?
C59 C52 C44 119.4(3) . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F12 C54 C33 120.6(3) . . ?
F12 C54 C40 119.5(3) . . ?
C40 C54 C33 119.9(3) . . ?
C46 C55 H55A 109.5 . . ?
C46 C55 H55B 109.5 . . ?
C46 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C56 H56 119.5 . . ?
C73 C56 C43 120.9(3) . . ?
C73 C56 H56 119.5 . . ?
C28 C57 H57 119.7 . . ?
C72 C57 C28 120.5(3) . . ?
C72 C57 H57 119.7 . . ?
C43 C58 H58 119.7 . . ?
C71 C58 C43 120.5(3) . . ?
C71 C58 H58 119.7 . . ?
F15 C59 C52 120.6(4) . . ?
F15 C59 C61 119.9(4) . . ?
C52 C59 C61 119.5(3) . . ?
F19 C60 C36 119.5(3) . . ?
F19 C60 C79 117.8(3) . . ?
C36 C60 C79 122.6(4) . . ?
F17 C61 C48 120.6(4) . . ?
F17 C61 C59 119.8(3) . . ?
C48 C61 C59 119.6(3) . . ?
C46 C62 H62A 109.5 . . ?
C46 C62 H62B 109.5 . . ?
C46 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C46 C63 H63A 109.5 . . ?
C46 C63 H63B 109.5 . . ?
C46 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C71 C64 H64 119.9 . . ?
C71 C64 C73 120.1(3) . . ?
C73 C64 H64 119.9 . . ?
C49 C65 H65A 109.5 . . ?
C49 C65 H65B 109.5 . . ?
C49 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C20 B66 C36 115.8(3) . . ?
C39 B66 C20 120.0(3) . . ?
C39 B66 C36 124.1(3) . . ?
F23 C67 C75 119.7(4) . . ?
F23 C67 C79 120.3(4) . . ?
C79 C67 C75 120.0(3) . . ?
F14 C69 C36 119.5(3) . . ?
F14 C69 C75 117.4(3) . . ?
C36 C69 C75 123.1(4) . . ?
C50 C70 H70A 109.5 . . ?
C50 C70 H70B 109.5 . . ?
C50 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C58 C71 H71 119.9 . . ?
C64 C71 C58 120.2(3) . . ?
C64 C71 H71 119.9 . . ?
C30 C72 H72 120.5 . . ?
C57 C72 C30 119.1(3) . . ?
C57 C72 H72 120.5 . . ?
C56 C73 H73 120.0 . . ?
C64 C73 C56 120.0(4) . . ?
C64 C73 H73 120.0 . . ?
F45 C75 C67 119.6(4) . . ?
F45 C75 C69 121.4(4) . . ?
C67 C75 C69 119.0(4) . . ?
C49 C78 H78A 109.5 . . ?
C49 C78 H78B 109.5 . . ?
C49 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
F26 C79 C60 120.8(4) . . ?
F26 C79 C67 119.4(3) . . ?
C67 C79 C60 119.7(4) . . ?
C76 C68 H68 119.8 . . ?
C82 C68 H68 119.8 . . ?
C82 C68 C76 120.3(5) . . ?
C68 C76 H76 120.3 . . ?
C68 C76 C77 119.5(5) . . ?
C77 C76 H76 120.3 . . ?
C76 C77 Cl1 118.4(4) . . ?
C83 C77 Cl1 120.3(4) . . ?
C83 C77 C76 121.3(5) . . ?
C82 C80 H80 120.0 . . ?
C82 C80 C83 120.0(6) . . ?
C83 C80 H80 120.0 . . ?
C68 C82 C80 119.9(5) . . ?
C68 C82 H82 120.0 . . ?
C80 C82 H82 120.0 . . ?
C77 C83 C80 119.0(6) . . ?
C77 C83 H83 120.5 . . ?
C80 C83 H83 120.5 . . ?
C84 C81 Cl41 119.3(6) . . ?
C85 C81 Cl41 122.6(7) . . ?
C85 C81 C84 117.7(9) . . ?
C81 C84 H84 120.9 . . ?
C88 C84 C81 118.1(8) . . ?
C88 C84 H84 120.9 . . ?
C81 C85 H85 120.1 . . ?
C81 C85 C86 119.7(10) . . ?
C86 C85 H85 120.1 . . ?
C85 C86 H86 118.8 . . ?
C87 C86 C85 122.4(10) . . ?
C87 C86 H86 118.8 . . ?
C86 C87 H87 117.3 . . ?
C86 C87 C88 125.5(10) . . ?
C88 C87 H87 117.3 . . ?
C84 C88 C87 115.6(10) . . ?
C84 C88 H88 122.2 . . ?
C87 C88 H88 122.2 . . ?
C50 C2 H2A 109.5 . . ?
C50 C2 H2B 109.5 . . ?
C50 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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
P1 C21 C24 C28 -93.2(3) . . . . ?
P1 C21 C24 C42 89.7(3) . . . . ?
F2 C35 C40 F13 -0.5(5) . . . . ?
F2 C35 C40 C54 178.3(3) . . . . ?
F3 C25 C35 F2 0.7(4) . . . . ?
F3 C25 C35 C40 179.1(3) . . . . ?
F6 C44 C52 F18 -1.5(5) . . . . ?
F6 C44 C52 C59 178.8(3) . . . . ?
F7 C32 C37 F11 1.7(5) . . . . ?
F7 C32 C37 C27 -179.4(3) . . . . ?
F7 C32 C38 F4 0.1(4) . . . . ?
F7 C32 C38 C31 -179.4(3) . . . . ?
F8 C33 C54 F12 -0.2(5) . . . . ?
F8 C33 C54 C40 179.8(3) . . . . ?
F9 C48 C61 F17 -0.5(5) . . . . ?
F9 C48 C61 C59 -179.4(3) . . . . ?
F10 C27 C34 F5 1.0(5) . . . . ?
F10 C27 C34 C31 179.3(3) . . . . ?
F10 C27 C37 F11 -1.4(5) . . . . ?
F10 C27 C37 C32 179.8(3) . . . . ?
F13 C40 C54 F12 -1.4(5) . . . . ?
F13 C40 C54 C33 178.6(3) . . . . ?
F14 C69 C75 F45 -0.8(6) . . . . ?
F14 C69 C75 C67 178.4(4) . . . . ?
F15 C59 C61 F17 -0.5(5) . . . . ?
F15 C59 C61 C48 178.4(3) . . . . ?
C16 C21 C24 C28 86.3(4) . . . . ?
C16 C21 C24 C42 -90.9(4) . . . . ?
F18 C52 C59 F15 0.9(6) . . . . ?
F18 C52 C59 C61 -179.5(3) . . . . ?
F19 C60 C79 F26 -0.6(6) . . . . ?
F19 C60 C79 C67 177.1(4) . . . . ?
C20 C44 C52 F18 -179.0(3) . . . . ?
C20 C44 C52 C59 1.2(5) . . . . ?
C20 C48 C61 F17 179.6(3) . . . . ?
C20 C48 C61 C59 0.6(5) . . . . ?
C21 C16 B47 C22 157.6(3) . . . . ?
C21 C16 B47 C29 -81.1(4) . . . . ?
C21 C16 B47 C31 40.7(4) . . . . ?
C21 C24 C28 C57 -178.1(3) . . . . ?
C21 C24 C42 C30 177.2(3) . . . . ?
C22 C25 C35 F2 -178.6(3) . . . . ?
C22 C25 C35 C40 -0.2(5) . . . . ?
C22 C33 C54 F12 -179.2(3) . . . . ?
C22 C33 C54 C40 0.8(5) . . . . ?
F23 C67 C75 F45 -0.5(7) . . . . ?
F23 C67 C75 C69 -179.8(4) . . . . ?
F23 C67 C79 F26 -2.0(6) . . . . ?
F23 C67 C79 C60 -179.8(4) . . . . ?
C24 C28 C57 C72 1.0(5) . . . . ?
C25 C22 C33 F8 180.0(3) . . . . ?
C25 C22 C33 C54 -1.0(5) . . . . ?
C25 C22 B47 C16 170.4(3) . . . . ?
C25 C22 B47 C29 57.0(4) . . . . ?
C25 C22 B47 C31 -66.5(3) . . . . ?
C25 C35 C40 F13 -178.9(3) . . . . ?
C25 C35 C40 C54 -0.1(5) . . . . ?
C28 C24 C42 C30 -0.1(5) . . . . ?
C28 C57 C72 C30 -0.1(5) . . . . ?
C29 C39 C43 C56 62.9(4) . . . . ?
C29 C39 C43 C58 -118.8(3) . . . . ?
C29 C39 B66 C20 0.6(5) . . . . ?
C29 C39 B66 C36 -176.3(3) . . . . ?
C33 C22 C25 F3 -178.6(3) . . . . ?
C33 C22 C25 C35 0.8(5) . . . . ?
C33 C22 B47 C16 -16.0(5) . . . . ?
C33 C22 B47 C29 -129.4(3) . . . . ?
C33 C22 B47 C31 107.0(3) . . . . ?
C34 C27 C37 F11 178.4(3) . . . . ?
C34 C27 C37 C32 -0.5(5) . . . . ?
C34 C31 C38 F4 178.9(3) . . . . ?
C34 C31 C38 C32 -1.6(5) . . . . ?
C34 C31 B47 C16 -125.3(3) . . . . ?
C34 C31 B47 C22 110.0(3) . . . . ?
C34 C31 B47 C29 -12.7(4) . . . . ?
C35 C40 C54 F12 179.8(3) . . . . ?
C35 C40 C54 C33 -0.2(5) . . . . ?
C36 C60 C79 F26 -177.5(3) . . . . ?
C36 C60 C79 C67 0.3(6) . . . . ?
C36 C69 C75 F45 179.6(4) . . . . ?
C36 C69 C75 C67 -1.2(7) . . . . ?
C37 C27 C34 F5 -178.7(3) . . . . ?
C37 C27 C34 C31 -0.4(5) . . . . ?
C37 C32 C38 F4 -179.7(3) . . . . ?
C37 C32 C38 C31 0.8(5) . . . . ?
C38 C31 C34 F5 179.6(3) . . . . ?
C38 C31 C34 C27 1.4(5) . . . . ?
C38 C31 B47 C16 62.3(4) . . . . ?
C38 C31 B47 C22 -62.4(3) . . . . ?
C38 C31 B47 C29 174.9(3) . . . . ?
C38 C32 C37 F11 -178.5(3) . . . . ?
C38 C32 C37 C27 0.3(5) . . . . ?
C39 C29 B47 C16 -97.1(4) . . . . ?
C39 C29 B47 C22 26.0(5) . . . . ?
C39 C29 B47 C31 142.2(3) . . . . ?
C39 C43 C56 C73 -179.8(3) . . . . ?
C39 C43 C58 C71 -180.0(3) . . . . ?
C42 C24 C28 C57 -0.9(5) . . . . ?
C42 C30 C72 C57 -0.8(5) . . . . ?
C43 C39 B66 C20 -177.3(3) . . . . ?
C43 C39 B66 C36 5.7(5) . . . . ?
C43 C56 C73 C64 -0.7(6) . . . . ?
C43 C58 C71 C64 0.2(5) . . . . ?
C44 C20 C48 F9 -179.3(3) . . . . ?
C44 C20 C48 C61 0.7(5) . . . . ?
C44 C20 B66 C36 77.4(4) . . . . ?
C44 C20 B66 C39 -99.8(4) . . . . ?
C44 C52 C59 F15 -179.3(3) . . . . ?
C44 C52 C59 C61 0.2(6) . . . . ?
C46 P1 C21 C16 168.5(2) . . . . ?
C46 P1 C21 C24 -12.1(3) . . . . ?
B47 C16 C21 P1 172.8(2) . . . . ?
B47 C16 C21 C24 -6.6(5) . . . . ?
B47 C22 C25 F3 -4.1(4) . . . . ?
B47 C22 C25 C35 175.3(3) . . . . ?
B47 C22 C33 F8 6.3(5) . . . . ?
B47 C22 C33 C54 -174.8(3) . . . . ?
B47 C29 C39 C43 -6.3(5) . . . . ?
B47 C29 C39 B66 175.8(3) . . . . ?
B47 C31 C34 F5 6.9(5) . . . . ?
B47 C31 C34 C27 -171.3(3) . . . . ?
B47 C31 C38 F4 -7.7(4) . . . . ?
B47 C31 C38 C32 171.8(3) . . . . ?
C48 C20 C44 F6 -179.2(3) . . . . ?
C48 C20 C44 C52 -1.7(5) . . . . ?
C48 C20 B66 C36 -107.2(4) . . . . ?
C48 C20 B66 C39 75.6(4) . . . . ?
C49 P1 C21 C16 49.0(3) . . . . ?
C49 P1 C21 C24 -131.6(2) . . . . ?
C50 P1 C21 C16 -70.9(3) . . . . ?
C50 P1 C21 C24 108.5(3) . . . . ?
C52 C59 C61 F17 180.0(3) . . . . ?
C52 C59 C61 C48 -1.1(6) . . . . ?
C56 C43 C58 C71 -1.6(5) . . . . ?
C58 C43 C56 C73 1.9(5) . . . . ?
C60 C36 B66 C20 -121.2(4) . . . . ?
C60 C36 B66 C39 55.9(5) . . . . ?
C60 C36 C69 F14 -178.8(3) . . . . ?
C60 C36 C69 C75 0.8(6) . . . . ?
B66 C20 C44 F6 -3.5(4) . . . . ?
B66 C20 C44 C52 174.1(3) . . . . ?
B66 C20 C48 F9 5.2(5) . . . . ?
B66 C20 C48 C61 -174.8(3) . . . . ?
B66 C36 C60 F19 -1.8(5) . . . . ?
B66 C36 C60 C79 175.0(3) . . . . ?
B66 C36 C69 F14 5.8(5) . . . . ?
B66 C36 C69 C75 -174.6(4) . . . . ?
B66 C39 C43 C56 -119.3(3) . . . . ?
B66 C39 C43 C58 59.0(4) . . . . ?
C69 C36 C60 F19 -177.1(3) . . . . ?
C69 C36 C60 C79 -0.3(5) . . . . ?
C69 C36 B66 C20 53.8(4) . . . . ?
C69 C36 B66 C39 -129.1(4) . . . . ?
C71 C64 C73 C56 -0.8(6) . . . . ?
C72 C30 C42 C24 0.9(5) . . . . ?
C73 C64 C71 C58 1.1(6) . . . . ?
C75 C67 C79 F26 177.1(4) . . . . ?
C75 C67 C79 C60 -0.7(6) . . . . ?
C79 C67 C75 F45 -179.6(4) . . . . ?
C79 C67 C75 C69 1.1(7) . . . . ?
Cl1 C77 C83 C80 -178.9(4) . . . . ?
C68 C76 C77 Cl1 178.4(3) . . . . ?
C68 C76 C77 C83 -0.4(7) . . . . ?
C76 C68 C82 C80 0.7(7) . . . . ?
C76 C77 C83 C80 0.0(7) . . . . ?
C82 C68 C76 C77 0.1(7) . . . . ?
C82 C80 C83 C77 0.8(8) . . . . ?
C83 C80 C82 C68 -1.2(7) . . . . ?
Cl41 C81 C84 C88 179.3(8) . . . . ?
Cl41 C81 C85 C86 -177.9(10) . . . . ?
C81 C84 C88 C87 5.5(16) . . . . ?
C81 C85 C86 C87 -10(2) . . . . ?
C84 C81 C85 C86 9.5(17) . . . . ?
C85 C81 C84 C88 -7.8(15) . . . . ?
C85 C86 C87 C88 8(3) . . . . ?
C86 C87 C88 C84 -6(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_mono_a
_database_code_depnum_ccdc_archive 'CCDC 2296595'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_audit_creation_date             2023-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H8 B2 F20'
_chemical_formula_sum            'C32 H8 B2 F20'
_chemical_formula_weight         794.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.3330(16)
_cell_length_b                   7.8538(5)
_cell_length_c                   21.0431(16)
_cell_angle_alpha                90
_cell_angle_beta                 114.685(5)
_cell_angle_gamma                90
_cell_volume                     2903.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6230
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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            42021
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.954
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3449
_reflns_number_total             5113
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²+0.9389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1625
_refine_special_details          ?
_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:
 C00X(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C010(H010), C016(H016), C01C(H01C), C01E(H01E), C01G(H01G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F001 F 0.64214(12) 1.0387(2) 0.50108(11) 0.0314(5) Uani 1 1 d . . . . .
F002 F 0.71777(12) 0.9058(2) 0.41330(10) 0.0324(5) Uani 1 1 d . . . . .
F003 F 0.67701(12) 0.8127(3) 0.65168(11) 0.0329(5) Uani 1 1 d . . . . .
F004 F 0.84789(12) 0.8728(3) 0.54554(11) 0.0322(5) Uani 1 1 d . . . . .
F005 F 0.49567(13) 1.1013(3) 0.42456(11) 0.0353(5) Uani 1 1 d . . . . .
F006 F 0.59003(12) 0.4448(2) 0.47405(12) 0.0357(6) Uani 1 1 d . . . . .
F007 F 0.86293(13) 0.7311(2) 0.41069(12) 0.0361(6) Uani 1 1 d . . . . .
F008 F 0.80657(13) 0.1936(2) 0.47580(11) 0.0364(6) Uani 1 1 d . . . . .
F009 F 0.55121(13) 0.4324(3) 0.22354(11) 0.0386(6) Uani 1 1 d . . . . .
F00A F 0.39449(12) 0.8400(3) 0.37606(11) 0.0391(6) Uani 1 1 d . . . . .
F00B F 0.60576(14) 1.0064(3) 0.29113(12) 0.0405(6) Uani 1 1 d . . . . .
F00C F 0.66595(13) 0.3330(2) 0.34430(11) 0.0385(6) Uani 1 1 d . . . . .
F00D F 0.44367(13) 0.5132(3) 0.40018(12) 0.0401(6) Uani 1 1 d . . . . .
F00E F 0.92348(14) 0.0558(3) 0.45476(13) 0.0450(6) Uani 1 1 d . . . . .
F00F F 0.52098(14) 0.7705(3) 0.19663(11) 0.0428(6) Uani 1 1 d . . . . .
F00G F 0.93697(13) 1.0763(3) 0.65178(13) 0.0459(6) Uani 1 1 d . . . . .
F00H F 0.76837(15) 1.0049(3) 0.75978(11) 0.0447(6) Uani 1 1 d . . . . .
F00I F 0.98049(14) 0.5943(3) 0.39026(13) 0.0485(7) Uani 1 1 d . . . . .
F00J F 0.89932(15) 1.1361(3) 0.76054(12) 0.0498(7) Uani 1 1 d . . . . .
F00K F 1.00988(14) 0.2559(3) 0.41094(14) 0.0522(7) Uani 1 1 d . . . . .
C00L C 0.8269(2) 0.9053(4) 0.59792(18) 0.0255(8) Uani 1 1 d . . . . .
C00M C 0.7599(2) 0.8353(4) 0.59498(18) 0.0220(8) Uani 1 1 d . . . . .
C00N C 0.6247(2) 0.7382(4) 0.49202(17) 0.0224(8) Uani 1 1 d . . . . .
C00O C 0.8312(2) 0.4670(4) 0.44434(18) 0.0229(8) Uani 1 1 d . . . . .
C00P C 0.5956(2) 0.9031(4) 0.47718(18) 0.0235(8) Uani 1 1 d . . . . .
C00Q C 0.6953(2) 0.6160(4) 0.38309(18) 0.0221(8) Uani 1 1 d . . . . .
C00R C 0.8498(2) 0.2953(4) 0.45536(18) 0.0241(8) Uani 1 1 d . . . . .
C00S C 0.8775(2) 0.5629(4) 0.42211(18) 0.0258(8) Uani 1 1 d . . . . .
C00T C 0.7547(2) 0.5458(4) 0.52451(18) 0.0220(8) Uani 1 1 d . . . . .
H00T H 0.718215 0.450398 0.518248 0.026 Uiso 1 1 calc R U . . .
C00U C 0.7416(2) 0.8766(4) 0.65033(18) 0.0241(8) Uani 1 1 d . . . . .
C00V C 0.4687(2) 0.8078(5) 0.41209(18) 0.0272(9) Uani 1 1 d . . . . .
C00W C 0.6771(2) 0.7857(4) 0.36646(18) 0.0240(8) Uani 1 1 d . . . . .
C00X C 0.8273(2) 0.4879(4) 0.58894(18) 0.0253(8) Uani 1 1 d . . . . .
H00A H 0.841637 0.372627 0.579643 0.030 Uiso 1 1 calc R U . . .
H00B H 0.869647 0.565882 0.594265 0.030 Uiso 1 1 calc R U . . .
C00Y C 0.5928(2) 0.5503(5) 0.27056(18) 0.0268(9) Uani 1 1 d . . . . .
C00Z C 0.6510(2) 0.5012(4) 0.33205(18) 0.0248(8) Uani 1 1 d . . . . .
C010 C 0.8761(2) 0.5454(4) 0.71823(19) 0.0283(9) Uani 1 1 d . . . . .
H010 H 0.921867 0.586335 0.717276 0.034 Uiso 1 1 calc R U . . .
C011 C 0.5201(2) 0.9393(4) 0.43748(18) 0.0263(9) Uani 1 1 d . . . . .
C012 C 0.6205(2) 0.8397(4) 0.30501(19) 0.0263(8) Uani 1 1 d . . . . .
C013 C 0.5776(2) 0.7206(5) 0.25658(18) 0.0269(8) Uani 1 1 d . . . . .
C014 C 0.8186(2) 0.4840(4) 0.65695(18) 0.0225(8) Uani 1 1 d . . . . .
C015 C 0.7872(2) 0.9743(4) 0.70608(19) 0.0295(9) Uani 1 1 d . . . . .
C016 C 0.7530(2) 0.4206(4) 0.66058(19) 0.0283(9) Uani 1 1 d . . . . .
H016 H 0.713262 0.375616 0.619710 0.034 Uiso 1 1 calc R U . . .
C017 C 0.5704(2) 0.6102(4) 0.46355(18) 0.0259(8) Uani 1 1 d . . . . .
C018 C 0.9371(2) 0.4953(5) 0.41151(19) 0.0317(9) Uani 1 1 d . . . . .
C019 C 0.8732(2) 1.0090(4) 0.6519(2) 0.0318(9) Uani 1 1 d . . . . .
C01A C 0.4936(2) 0.6425(5) 0.42481(19) 0.0282(8) Uani 1 1 d . . . . .
C01B C 0.9087(2) 0.2235(4) 0.44432(19) 0.0306(9) Uani 1 1 d . . . . .
C01C C 0.7449(2) 0.4223(5) 0.7233(2) 0.0329(9) Uani 1 1 d . . . . .
H01C H 0.699848 0.378872 0.725046 0.039 Uiso 1 1 calc R U . . .
C01D C 0.8535(2) 1.0407(4) 0.7069(2) 0.0333(10) Uani 1 1 d . . . . .
C01E C 0.8024(2) 0.4873(5) 0.7830(2) 0.0325(9) Uani 1 1 d . . . . .
H01E H 0.796739 0.489924 0.825743 0.039 Uiso 1 1 calc R U . . .
C01F C 0.9525(2) 0.3234(5) 0.4222(2) 0.0335(9) Uani 1 1 d . . . . .
C01G C 0.8681(2) 0.5483(5) 0.7804(2) 0.0331(9) Uani 1 1 d . . . . .
H01G H 0.907899 0.592443 0.821406 0.040 Uiso 1 1 calc R U . . .
B01H B 0.7618(2) 0.5491(5) 0.4529(2) 0.0218(9) Uani 1 1 d . . . . .
B01I B 0.7120(2) 0.7047(5) 0.5366(2) 0.0227(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 C00P 1.349(4) . ?
F002 C00W 1.354(4) . ?
F003 C00U 1.357(4) . ?
F004 C00L 1.349(4) . ?
F005 C011 1.345(4) . ?
F006 C017 1.346(4) . ?
F007 C00S 1.351(4) . ?
F008 C00R 1.350(4) . ?
F009 C00Y 1.348(4) . ?
F00A C00V 1.337(4) . ?
F00B C012 1.345(4) . ?
F00C C00Z 1.354(4) . ?
F00D C01A 1.347(4) . ?
F00E C01B 1.347(4) . ?
F00F C013 1.338(4) . ?
F00G C019 1.342(4) . ?
F00H C015 1.345(4) . ?
F00I C018 1.350(4) . ?
F00J C01D 1.335(4) . ?
F00K C01F 1.337(4) . ?
C00L C00M 1.383(5) . ?
C00L C019 1.381(5) . ?
C00M C00U 1.390(5) . ?
C00M B01I 1.571(5) . ?
C00N C00P 1.395(5) . ?
C00N C017 1.395(5) . ?
C00N B01I 1.574(5) . ?
C00O C00R 1.390(5) . ?
C00O C00S 1.392(5) . ?
C00O B01H 1.565(5) . ?
C00P C011 1.374(5) . ?
C00Q C00W 1.386(5) . ?
C00Q C00Z 1.390(5) . ?
C00Q B01H 1.585(5) . ?
C00R C01B 1.374(5) . ?
C00S C018 1.368(5) . ?
C00T H00T 1.0000 . ?
C00T C00X 1.557(5) . ?
C00T B01H 1.569(5) . ?
C00T B01I 1.575(5) . ?
C00U C015 1.370(5) . ?
C00V C011 1.378(5) . ?
C00V C01A 1.372(5) . ?
C00W C012 1.367(5) . ?
C00X H00A 0.9900 . ?
C00X H00B 0.9900 . ?
C00X C014 1.509(5) . ?
C00Y C00Z 1.368(5) . ?
C00Y C013 1.374(5) . ?
C010 H010 0.9500 . ?
C010 C014 1.390(5) . ?
C010 C01G 1.379(5) . ?
C012 C013 1.377(5) . ?
C014 C016 1.395(5) . ?
C015 C01D 1.378(6) . ?
C016 H016 0.9500 . ?
C016 C01C 1.393(5) . ?
C017 C01A 1.385(5) . ?
C018 C01F 1.380(5) . ?
C019 C01D 1.384(6) . ?
C01B C01F 1.370(6) . ?
C01C H01C 0.9500 . ?
C01C C01E 1.381(6) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.381(6) . ?
C01G H01G 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
F004 C00L C00M 118.9(3) . . ?
F004 C00L C019 118.1(3) . . ?
C019 C00L C00M 123.0(3) . . ?
C00L C00M C00U 115.5(3) . . ?
C00L C00M B01I 122.0(3) . . ?
C00U C00M B01I 122.3(3) . . ?
C00P C00N B01I 121.4(3) . . ?
C017 C00N C00P 114.3(3) . . ?
C017 C00N B01I 124.3(3) . . ?
C00R C00O C00S 115.1(3) . . ?
C00R C00O B01H 123.7(3) . . ?
C00S C00O B01H 121.2(3) . . ?
F001 C00P C00N 120.4(3) . . ?
F001 C00P C011 115.9(3) . . ?
C011 C00P C00N 123.7(3) . . ?
C00W C00Q C00Z 114.8(3) . . ?
C00W C00Q B01H 125.1(3) . . ?
C00Z C00Q B01H 120.1(3) . . ?
F008 C00R C00O 118.4(3) . . ?
F008 C00R C01B 118.6(3) . . ?
C01B C00R C00O 123.0(3) . . ?
F007 C00S C00O 118.2(3) . . ?
F007 C00S C018 118.6(3) . . ?
C018 C00S C00O 123.2(3) . . ?
C00X C00T H00T 103.1 . . ?
C00X C00T B01H 115.6(3) . . ?
C00X C00T B01I 115.7(3) . . ?
B01H C00T H00T 103.1 . . ?
B01H C00T B01I 113.8(3) . . ?
B01I C00T H00T 103.1 . . ?
F003 C00U C00M 119.3(3) . . ?
F003 C00U C015 117.2(3) . . ?
C015 C00U C00M 123.4(3) . . ?
F00A C00V C011 120.5(3) . . ?
F00A C00V C01A 119.8(3) . . ?
C01A C00V C011 119.7(3) . . ?
F002 C00W C00Q 118.5(3) . . ?
F002 C00W C012 117.7(3) . . ?
C012 C00W C00Q 123.8(3) . . ?
C00T C00X H00A 108.6 . . ?
C00T C00X H00B 108.6 . . ?
H00A C00X H00B 107.6 . . ?
C014 C00X C00T 114.5(3) . . ?
C014 C00X H00A 108.6 . . ?
C014 C00X H00B 108.6 . . ?
F009 C00Y C00Z 120.2(3) . . ?
F009 C00Y C013 120.2(3) . . ?
C00Z C00Y C013 119.6(3) . . ?
F00C C00Z C00Q 118.1(3) . . ?
F00C C00Z C00Y 118.8(3) . . ?
C00Y C00Z C00Q 123.1(3) . . ?
C014 C010 H010 119.2 . . ?
C01G C010 H010 119.2 . . ?
C01G C010 C014 121.5(4) . . ?
F005 C011 C00P 120.9(3) . . ?
F005 C011 C00V 119.7(3) . . ?
C00P C011 C00V 119.5(3) . . ?
F00B C012 C00W 121.4(3) . . ?
F00B C012 C013 119.5(3) . . ?
C00W C012 C013 119.1(3) . . ?
F00F C013 C00Y 120.3(3) . . ?
F00F C013 C012 120.1(3) . . ?
C00Y C013 C012 119.6(3) . . ?
C010 C014 C00X 120.7(3) . . ?
C010 C014 C016 117.8(3) . . ?
C016 C014 C00X 121.6(3) . . ?
F00H C015 C00U 121.1(4) . . ?
F00H C015 C01D 119.9(3) . . ?
C00U C015 C01D 119.0(3) . . ?
C014 C016 H016 119.6 . . ?
C01C C016 C014 120.9(4) . . ?
C01C C016 H016 119.6 . . ?
F006 C017 C00N 121.0(3) . . ?
F006 C017 C01A 115.6(3) . . ?
C01A C017 C00N 123.4(3) . . ?
F00I C018 C00S 120.8(3) . . ?
F00I C018 C01F 119.7(3) . . ?
C00S C018 C01F 119.5(3) . . ?
F00G C019 C00L 120.8(4) . . ?
F00G C019 C01D 120.3(3) . . ?
C00L C019 C01D 118.9(4) . . ?
F00D C01A C00V 120.0(3) . . ?
F00D C01A C017 120.6(3) . . ?
C00V C01A C017 119.4(3) . . ?
F00E C01B C00R 120.5(4) . . ?
F00E C01B C01F 119.8(3) . . ?
C01F C01B C00R 119.7(3) . . ?
C016 C01C H01C 120.0 . . ?
C01E C01C C016 120.0(4) . . ?
C01E C01C H01C 120.0 . . ?
F00J C01D C015 120.6(4) . . ?
F00J C01D C019 119.4(4) . . ?
C015 C01D C019 120.0(3) . . ?
C01C C01E H01E 120.1 . . ?
C01G C01E C01C 119.7(4) . . ?
C01G C01E H01E 120.1 . . ?
F00K C01F C018 119.8(4) . . ?
F00K C01F C01B 120.6(3) . . ?
C01B C01F C018 119.6(3) . . ?
C010 C01G C01E 120.1(4) . . ?
C010 C01G H01G 120.0 . . ?
C01E C01G H01G 120.0 . . ?
C00O B01H C00Q 115.6(3) . . ?
C00O B01H C00T 121.8(3) . . ?
C00T B01H C00Q 122.2(3) . . ?
C00M B01I C00N 119.5(3) . . ?
C00M B01I C00T 117.7(3) . . ?
C00N B01I C00T 122.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F001 C00P C011 F005 -0.6(5) . . . . ?
F001 C00P C011 C00V -178.9(3) . . . . ?
F002 C00W C012 F00B 0.3(5) . . . . ?
F002 C00W C012 C013 -179.4(3) . . . . ?
F003 C00U C015 F00H 0.1(5) . . . . ?
F003 C00U C015 C01D 179.6(3) . . . . ?
F004 C00L C00M C00U -179.1(3) . . . . ?
F004 C00L C00M B01I 6.2(5) . . . . ?
F004 C00L C019 F00G 0.5(5) . . . . ?
F004 C00L C019 C01D -178.5(3) . . . . ?
F006 C017 C01A F00D 0.1(5) . . . . ?
F006 C017 C01A C00V 179.6(3) . . . . ?
F007 C00S C018 F00I 0.2(5) . . . . ?
F007 C00S C018 C01F -179.4(3) . . . . ?
F008 C00R C01B F00E -1.0(5) . . . . ?
F008 C00R C01B C01F 178.7(3) . . . . ?
F009 C00Y C00Z F00C 0.4(5) . . . . ?
F009 C00Y C00Z C00Q -179.1(3) . . . . ?
F009 C00Y C013 F00F 0.8(5) . . . . ?
F009 C00Y C013 C012 180.0(3) . . . . ?
F00A C00V C011 F005 -1.5(5) . . . . ?
F00A C00V C011 C00P 176.9(3) . . . . ?
F00A C00V C01A F00D 1.0(5) . . . . ?
F00A C00V C01A C017 -178.5(3) . . . . ?
F00B C012 C013 F00F -1.0(5) . . . . ?
F00B C012 C013 C00Y 179.8(3) . . . . ?
F00E C01B C01F F00K -0.1(5) . . . . ?
F00E C01B C01F C018 179.9(3) . . . . ?
F00G C019 C01D F00J -1.3(5) . . . . ?
F00G C019 C01D C015 178.6(3) . . . . ?
F00H C015 C01D F00J -0.3(5) . . . . ?
F00H C015 C01D C019 179.8(3) . . . . ?
F00I C018 C01F F00K -0.5(5) . . . . ?
F00I C018 C01F C01B 179.5(3) . . . . ?
C00L C00M C00U F003 -179.7(3) . . . . ?
C00L C00M C00U C015 -2.5(5) . . . . ?
C00L C00M B01I C00N -127.6(3) . . . . ?
C00L C00M B01I C00T 51.4(5) . . . . ?
C00L C019 C01D F00J 177.7(3) . . . . ?
C00L C019 C01D C015 -2.4(5) . . . . ?
C00M C00L C019 F00G -178.8(3) . . . . ?
C00M C00L C019 C01D 2.1(5) . . . . ?
C00M C00U C015 F00H -177.2(3) . . . . ?
C00M C00U C015 C01D 2.3(5) . . . . ?
C00N C00P C011 F005 -179.5(3) . . . . ?
C00N C00P C011 C00V 2.2(5) . . . . ?
C00N C017 C01A F00D -178.3(3) . . . . ?
C00N C017 C01A C00V 1.2(6) . . . . ?
C00O C00R C01B F00E -178.9(3) . . . . ?
C00O C00R C01B C01F 0.8(6) . . . . ?
C00O C00S C018 F00I -179.6(3) . . . . ?
C00O C00S C018 C01F 0.8(6) . . . . ?
C00P C00N C017 F006 -179.4(3) . . . . ?
C00P C00N C017 C01A -1.1(5) . . . . ?
C00P C00N B01I C00M 31.1(5) . . . . ?
C00P C00N B01I C00T -147.8(3) . . . . ?
C00Q C00W C012 F00B -179.2(3) . . . . ?
C00Q C00W C012 C013 1.1(6) . . . . ?
C00R C00O C00S F007 -179.7(3) . . . . ?
C00R C00O C00S C018 0.1(5) . . . . ?
C00R C00O B01H C00Q -112.7(4) . . . . ?
C00R C00O B01H C00T 60.5(5) . . . . ?
C00R C01B C01F F00K -179.8(3) . . . . ?
C00R C01B C01F C018 0.2(6) . . . . ?
C00S C00O C00R F008 -178.8(3) . . . . ?
C00S C00O C00R C01B -0.9(5) . . . . ?
C00S C00O B01H C00Q 64.8(4) . . . . ?
C00S C00O B01H C00T -122.0(4) . . . . ?
C00S C018 C01F F00K 179.0(3) . . . . ?
C00S C018 C01F C01B -1.0(6) . . . . ?
C00T C00X C014 C010 -137.3(3) . . . . ?
C00T C00X C014 C016 42.1(4) . . . . ?
C00U C00M B01I C00N 58.1(4) . . . . ?
C00U C00M B01I C00T -122.9(4) . . . . ?
C00U C015 C01D F00J -179.9(3) . . . . ?
C00U C015 C01D C019 0.3(5) . . . . ?
C00W C00Q C00Z F00C 179.3(3) . . . . ?
C00W C00Q C00Z C00Y -1.2(5) . . . . ?
C00W C00Q B01H C00O -110.5(4) . . . . ?
C00W C00Q B01H C00T 76.4(5) . . . . ?
C00W C012 C013 F00F 178.7(3) . . . . ?
C00W C012 C013 C00Y -0.5(5) . . . . ?
C00X C00T B01H C00O 11.2(5) . . . . ?
C00X C00T B01H C00Q -176.0(3) . . . . ?
C00X C00T B01I C00M 26.3(4) . . . . ?
C00X C00T B01I C00N -154.7(3) . . . . ?
C00X C014 C016 C01C -178.1(3) . . . . ?
C00Z C00Q C00W F002 -179.8(3) . . . . ?
C00Z C00Q C00W C012 -0.3(5) . . . . ?
C00Z C00Q B01H C00O 68.1(4) . . . . ?
C00Z C00Q B01H C00T -105.1(4) . . . . ?
C00Z C00Y C013 F00F 179.9(3) . . . . ?
C00Z C00Y C013 C012 -0.9(5) . . . . ?
C010 C014 C016 C01C 1.3(5) . . . . ?
C011 C00V C01A F00D 180.0(3) . . . . ?
C011 C00V C01A C017 0.5(5) . . . . ?
C013 C00Y C00Z F00C -178.8(3) . . . . ?
C013 C00Y C00Z C00Q 1.7(6) . . . . ?
C014 C010 C01G C01E 0.9(6) . . . . ?
C014 C016 C01C C01E -0.1(6) . . . . ?
C016 C01C C01E C01G -0.8(6) . . . . ?
C017 C00N C00P F001 -179.4(3) . . . . ?
C017 C00N C00P C011 -0.5(5) . . . . ?
C017 C00N B01I C00M -149.7(3) . . . . ?
C017 C00N B01I C00T 31.4(5) . . . . ?
C019 C00L C00M C00U 0.2(5) . . . . ?
C019 C00L C00M B01I -174.4(3) . . . . ?
C01A C00V C011 F005 179.5(3) . . . . ?
C01A C00V C011 C00P -2.1(5) . . . . ?
C01C C01E C01G C010 0.4(6) . . . . ?
C01G C010 C014 C00X 177.7(3) . . . . ?
C01G C010 C014 C016 -1.7(5) . . . . ?
B01H C00O C00R F008 -1.2(5) . . . . ?
B01H C00O C00R C01B 176.7(3) . . . . ?
B01H C00O C00S F007 2.6(5) . . . . ?
B01H C00O C00S C018 -177.6(3) . . . . ?
B01H C00Q C00W F002 -1.2(5) . . . . ?
B01H C00Q C00W C012 178.3(3) . . . . ?
B01H C00Q C00Z F00C 0.7(5) . . . . ?
B01H C00Q C00Z C00Y -179.8(3) . . . . ?
B01H C00T C00X C014 -179.3(3) . . . . ?
B01H C00T B01I C00M -111.2(3) . . . . ?
B01H C00T B01I C00N 67.8(4) . . . . ?
B01I C00M C00U F003 -5.1(5) . . . . ?
B01I C00M C00U C015 172.1(3) . . . . ?
B01I C00N C00P F001 -0.1(5) . . . . ?
B01I C00N C00P C011 178.7(3) . . . . ?
B01I C00N C017 F006 1.3(5) . . . . ?
B01I C00N C017 C01A 179.6(3) . . . . ?
B01I C00T C00X C014 43.9(4) . . . . ?
B01I C00T B01H C00O 148.8(3) . . . . ?
B01I C00T B01H C00Q -38.5(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_1_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 2296588'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C39 H30 B2 F20 N2 Si'
_chemical_formula_sum            'C39 H30 B2 F20 N2 Si'
_chemical_formula_weight         956.388
_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           ' C -2yc'
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+1/2,z
4 x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      9
_cell_length_a                   11.6686(12)
_cell_length_b                   18.4917(12)
_cell_length_c                   19.1503(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.857(8)
_cell_angle_gamma                90
_cell_volume                     4110.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8795
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.25
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1930.365
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1528
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61642
_diffrn_reflns_point_group_measured_fraction_full 0.9986
_diffrn_reflns_point_group_measured_fraction_max 0.9986
_diffrn_reflns_theta_full        24.9987
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_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             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                5597
_reflns_number_total             7226
_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         0.3886
_refine_diff_density_min         -0.3591
_refine_diff_density_rms         0.0794
_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   0.09(18)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.8312
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0232
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     616
_refine_ls_number_reflns         7226
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.0232
_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)+(0.0384P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1341
_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. Others
 Fixed Sof: H4a(0.35) H4b(0.35) H4c(0.35) H3a(0.35) H3b(0.35) H3c(0.35)
 H1a(0.35) H1b(0.35) H1c(0.35) H63a(0.65) H63b(0.65) H63c(0.65) H2a(0.65)
 H2b(0.65) H2c(0.65) H75a(0.65) H75b(0.65) H75c(0.65) C63(0.65) H63a(0.65)
 H63b(0.65) H63c(0.65) C75(0.65) H75a(0.65) H75b(0.65) H75c(0.65) C2(0.65)
 H2a(0.65) H2b(0.65) H2c(0.65) C3(0.35) H3a(0.35) H3b(0.35) H3c(0.35) C1(0.35)
 H1a(0.35) H1b(0.35) H1c(0.35) C4(0.35) H4a(0.35) H4b(0.35) H4c(0.35)
 Fixed X: H1a(-0.15869) H1b(-0.0383) H1c(-0.1483)
 Fixed Y: H1a(0.03236) H1b(0.06585) H1c(0.11714)
 Fixed Z: H1a(0.48978) H1b(0.522) H1c(0.50596)
3.a Ternary CH refined with riding coordinates:
 C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b)
3.c Idealised Me refined as rotating group:
 C45(H45a,H45b,H45c), C51(H51a,H51b,H51c), C54(H54a,H54b,H54c), C55(H55a,H55b,
 H55c), C59(H59a,H59b,H59c), C60(H60a,H60b,H60c), C63(H63a,H63b,H63c), C75(H75a,
 H75b,H75c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c)
;
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
_atom_site_disorder_group
Si1 Si -0.09401(10) 0.35552(6) 0.44320(6) 0.0273(3) Uani 1.000000 . . .
F1 F 0.51708(19) 0.36198(14) 0.53608(13) 0.0363(6) Uani 1.000000 . . .
F2 F 0.1955(2) 0.18250(13) 0.32336(13) 0.0338(6) Uani 1.000000 . . .
F3 F 0.2643(2) 0.22957(16) 0.67646(15) 0.0480(8) Uani 1.000000 . . .
F4 F 0.1305(2) 0.42804(12) 0.37739(13) 0.0342(6) Uani 1.000000 . . .
F5 F 0.30372(18) 0.38208(12) 0.47514(13) 0.0301(6) Uani 1.000000 . . .
F6 F 0.2531(2) 0.22172(14) 0.19729(13) 0.0395(7) Uani 1.000000 . . .
F7 F 0.0166(2) 0.15115(13) 0.63628(12) 0.0391(6) Uani 1.000000 . . .
F8 F 0.0657(2) 0.36534(13) 0.77297(13) 0.0382(6) Uani 1.000000 . . .
F9 F 0.2418(2) 0.12844(13) 0.47818(15) 0.0410(7) Uani 1.000000 . . .
F10 F 0.5963(2) 0.22598(15) 0.56825(15) 0.0481(8) Uani 1.000000 . . .
F11 F 0.2541(2) 0.36432(15) 0.16064(14) 0.0464(7) Uani 1.000000 . . .
C12 C 0.0388(3) 0.2633(2) 0.6979(2) 0.0245(9) Uani 1.000000 . . .
F13 F 0.1955(2) 0.46668(13) 0.25357(13) 0.0408(7) Uani 1.000000 . . .
F14 F 0.0078(2) 0.14168(16) 0.87890(14) 0.0508(8) Uani 1.000000 . . .
F15 F 0.1474(2) 0.46551(13) 0.60435(14) 0.0417(7) Uani 1.000000 . . .
N16 N -0.0055(3) 0.15289(19) 0.42121(18) 0.0280(8) Uani 1.000000 . . .
F17 F 0.4582(2) 0.11048(16) 0.53501(17) 0.0541(8) Uani 1.000000 . . .
C18 C 0.1936(3) 0.3463(2) 0.6426(2) 0.0241(9) Uani 1.000000 . . .
C19 C 0.3063(3) 0.1891(2) 0.4914(2) 0.0275(10) Uani 1.000000 . . .
C20 C 0.2597(3) 0.2565(2) 0.4749(2) 0.0226(9) Uani 1.000000 . . .
C21 C 0.0390(3) 0.2759(2) 0.5535(2) 0.0219(9) Uani 1.000000 . . .
N22 N -0.0904(3) 0.42624(19) 0.64993(18) 0.0262(8) Uani 1.000000 . . .
C23 C 0.0572(3) 0.2006(2) 0.4241(2) 0.0224(9) Uani 1.000000 . . .
C24 C 0.0513(3) 0.3217(2) 0.4851(2) 0.0215(8) Uani 1.000000 . . .
F25 F -0.0031(3) 0.07643(14) 0.75218(14) 0.0508(8) Uani 1.000000 . . .
F26 F 0.0434(3) 0.28796(16) 0.88784(14) 0.0536(8) Uani 1.000000 . . .
C28 C 0.0217(3) 0.1893(2) 0.6970(2) 0.0249(9) Uani 1.000000 . . .
C29 C 0.1912(3) 0.2544(2) 0.3076(2) 0.0237(9) Uani 1.000000 . . .
C30 C 0.4175(4) 0.1776(2) 0.5217(2) 0.0323(10) Uani 1.000000 . . .
F31 F 0.3656(3) 0.50995(17) 0.62912(19) 0.0716(11) Uani 1.000000 . . .
C32 C 0.2227(3) 0.2732(2) 0.2421(2) 0.0263(10) Uani 1.000000 . . .
C33 C 0.1572(3) 0.3029(2) 0.3571(2) 0.0226(9) Uani 1.000000 . . .
C34 C 0.0179(4) 0.1815(3) 0.8209(2) 0.0331(11) Uani 1.000000 . . .
C35 C 0.4471(3) 0.3043(3) 0.5211(2) 0.0304(10) Uani 1.000000 . . .
C36 C 0.0456(3) 0.2931(2) 0.7645(2) 0.0283(10) Uani 1.000000 . . .
C37 C 0.3371(3) 0.3128(2) 0.4914(2) 0.0248(9) Uani 1.000000 . . .
C38 C 0.2238(4) 0.3441(3) 0.2240(2) 0.0313(10) Uani 1.000000 . . .
C39 C 0.1928(3) 0.3955(2) 0.2703(2) 0.0268(10) Uani 1.000000 . . .
C40 C -0.0268(3) 0.3818(2) 0.6375(2) 0.0228(9) Uani 1.000000 . . .
C41 C 0.0120(4) 0.1486(2) 0.7568(2) 0.0317(10) Uani 1.000000 . . .
C42 C -0.1635(3) 0.4847(2) 0.6733(2) 0.0306(10) Uani 1.000000 . . .
C43 C 0.4884(3) 0.2361(3) 0.5383(2) 0.0312(10) Uani 1.000000 . . .
C44 C 0.1610(4) 0.3744(2) 0.3348(2) 0.0278(10) Uani 1.000000 . . .
C45 C -0.2169(4) 0.3218(3) 0.4893(3) 0.0400(12) Uani 1.000000 . . .
B46 B 0.1316(4) 0.2748(2) 0.4348(2) 0.0208(10) Uani 1.000000 . . .
B47 B 0.0618(4) 0.3145(2) 0.6299(2) 0.0219(10) Uani 1.000000 . . .
C48 C 0.3949(4) 0.3236(4) 0.6823(3) 0.0486(14) Uani 1.000000 . . .
C49 C 0.3391(4) 0.4407(3) 0.6446(3) 0.0434(13) Uani 1.000000 . . .
C50 C 0.2267(4) 0.4173(3) 0.6310(2) 0.0315(10) Uani 1.000000 . . .
C51 C -0.2571(4) 0.5000(3) 0.6148(3) 0.0424(13) Uani 1.000000 . . .
F52 F 0.5317(2) 0.4181(2) 0.68514(19) 0.0813(12) Uani 1.000000 . . .
C53 C -0.0775(4) 0.0870(2) 0.4218(3) 0.0399(12) Uani 1.000000 . . .
C54 C -0.2115(4) 0.4576(3) 0.7389(2) 0.0379(11) Uani 1.000000 . . .
C55 C -0.1304(4) 0.3250(3) 0.3494(2) 0.0401(12) Uani 1.000000 . . .
C56 C 0.2838(4) 0.3013(3) 0.6669(2) 0.0339(11) Uani 1.000000 . . .
C57 C 0.0357(4) 0.2543(3) 0.8254(2) 0.0326(10) Uani 1.000000 . . .
C58 C 0.4230(4) 0.3959(4) 0.6708(3) 0.0533(16) Uani 1.000000 . . .
C59 C -0.0826(4) 0.5489(3) 0.6905(3) 0.0516(15) Uani 1.000000 . . .
C60 C -0.0994(4) 0.4568(3) 0.4452(3) 0.0470(13) Uani 1.000000 . . .
C63 C -0.0001(7) 0.0320(4) 0.4669(5) 0.051(2) Uani 0.650000 . P 1
C75 C -0.1826(7) 0.1041(5) 0.4585(6) 0.060(3) Uani 0.650000 . P 1
F12 F 0.4782(2) 0.2771(2) 0.70652(17) 0.0710(11) Uani 1.000000 . . .
C2 C -0.1008(9) 0.0627(6) 0.3498(5) 0.072(3) Uani 0.650000 . P 1
C3 C -0.1988(10) 0.1132(9) 0.3746(8) 0.059(5) Uani 0.350000 . P 2
C1 C -0.1081(14) 0.0746(12) 0.4901(8) 0.099(10) Uani 0.350000 . P 2
C4 C -0.0236(12) 0.0337(9) 0.3794(11) 0.092(8) Uani 0.350000 . P 2
H21a H -0.0400(3) 0.2558(2) 0.5495(2) 0.0263(11) Uiso 1.000000 R . .
H21b H 0.0926(3) 0.2344(2) 0.5532(2) 0.0263(11) Uiso 1.000000 R . .
H24 H 0.0969(3) 0.3656(2) 0.5005(2) 0.0257(10) Uiso 1.000000 R . .
H45a H -0.2236(18) 0.2692(4) 0.4834(15) 0.0600(18) Uiso 1.000000 GR . .
H45b H -0.2033(14) 0.3334(16) 0.5394(4) 0.0600(18) Uiso 1.000000 GR . .
H45c H -0.2884(6) 0.3449(13) 0.4693(11) 0.0600(18) Uiso 1.000000 GR . .
H51a H -0.3042(17) 0.4566(6) 0.6054(12) 0.0637(19) Uiso 1.000000 GR . .
H51b H -0.3057(17) 0.5397(12) 0.6288(7) 0.0637(19) Uiso 1.000000 GR . .
H51c H -0.2221(4) 0.5138(17) 0.5724(5) 0.0637(19) Uiso 1.000000 GR . .
H54a H -0.256(2) 0.4962(6) 0.7585(9) 0.0568(17) Uiso 1.000000 GR . .
H54b H -0.262(2) 0.4159(10) 0.7272(4) 0.0568(17) Uiso 1.000000 GR . .
H54c H -0.1480(4) 0.4433(15) 0.7736(6) 0.0568(17) Uiso 1.000000 GR . .
H55a H -0.0743(17) 0.3451(14) 0.3201(4) 0.0601(18) Uiso 1.000000 GR . .
H55b H -0.128(3) 0.2720(3) 0.3473(3) 0.0601(18) Uiso 1.000000 GR . .
H55c H -0.2078(12) 0.3419(15) 0.3323(6) 0.0601(18) Uiso 1.000000 GR . .
H59a H -0.047(2) 0.5628(13) 0.6484(6) 0.077(2) Uiso 1.000000 GR . .
H59b H -0.1268(7) 0.5899(7) 0.7062(19) 0.077(2) Uiso 1.000000 GR . .
H59c H -0.0228(19) 0.5352(7) 0.7278(13) 0.077(2) Uiso 1.000000 GR . .
H60a H -0.077(3) 0.4738(3) 0.4931(5) 0.0704(19) Uiso 1.000000 GR . .
H60b H -0.046(2) 0.4764(3) 0.4135(15) 0.0704(19) Uiso 1.000000 GR . .
H60c H -0.1780(8) 0.4731(3) 0.4301(19) 0.0704(19) Uiso 1.000000 GR . .
H63a H 0.019(4) 0.0519(14) 0.5141(10) 0.076(3) Uiso 0.650000 GR P 1
H63b H -0.042(2) -0.0136(11) 0.470(3) 0.076(3) Uiso 0.650000 GR P 1
H63c H 0.071(2) 0.023(2) 0.4448(16) 0.076(3) Uiso 0.650000 GR P 1
H75a H -0.235(3) 0.0623(14) 0.455(3) 0.090(4) Uiso 0.650000 GR P 1
H75b H -0.1591(9) 0.115(3) 0.5079(10) 0.090(4) Uiso 0.650000 GR P 1
H75c H -0.222(3) 0.146(2) 0.436(2) 0.090(4) Uiso 0.650000 GR P 1
H2a H -0.0281(10) 0.058(4) 0.3286(13) 0.109(5) Uiso 0.650000 GR P 1
H2b H -0.139(6) 0.016(2) 0.3489(6) 0.109(5) Uiso 0.650000 GR P 1
H2c H -0.151(5) 0.098(2) 0.3232(11) 0.109(5) Uiso 0.650000 GR P 1
H3a H -0.183(2) 0.123(6) 0.3262(17) 0.088(7) Uiso 0.350000 GR P 2
H3b H -0.257(4) 0.075(3) 0.375(5) 0.088(7) Uiso 0.350000 GR P 2
H3c H -0.228(6) 0.157(4) 0.395(4) 0.088(7) Uiso 0.350000 GR P 2
H1a H -0.158690 0.032360 0.489780 0.148(15) Uiso 0.350000 . P 2
H1b H -0.038300 0.065850 0.522000 0.148(15) Uiso 0.350000 . P 2
H1c H -0.148300 0.117140 0.505960 0.148(15) Uiso 0.350000 . P 2
H4a H -0.083(2) 0.001(6) 0.357(7) 0.139(12) Uiso 0.350000 GR P 2
H4b H 0.015(12) 0.0585(10) 0.343(6) 0.139(12) Uiso 0.350000 GR P 2
H4c H 0.033(10) 0.005(6) 0.4095(17) 0.139(12) Uiso 0.350000 GR P 2


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 1.906(4) . ?
Si1 C45 1.866(5) . ?
Si1 C55 1.889(5) . ?
Si1 C60 1.874(5) . ?
F1 C35 1.356(5) . ?
F2 C29 1.363(5) . ?
F3 C56 1.362(6) . ?
F4 C44 1.354(5) . ?
F5 C37 1.366(5) . ?
F6 C32 1.353(5) . ?
F7 C28 1.356(5) . ?
F8 C36 1.364(5) . ?
F9 C19 1.360(5) . ?
F10 C43 1.343(5) . ?
F11 C38 1.350(5) . ?
C12 C28 1.384(6) . ?
C12 C36 1.384(6) . ?
C12 B47 1.654(6) . ?
F13 C39 1.356(5) . ?
F14 C34 1.347(5) . ?
F15 C50 1.347(5) . ?
N16 C23 1.144(5) . ?
N16 C53 1.481(5) . ?
F17 C30 1.345(5) . ?
C18 B47 1.641(6) . ?
C18 C50 1.394(6) . ?
C18 C56 1.384(6) . ?
C19 C20 1.384(6) . ?
C19 C30 1.383(6) . ?
C20 C37 1.393(6) . ?
C20 B46 1.645(6) . ?
C21 C24 1.578(5) . ?
C21 B47 1.624(6) . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
N22 C40 1.149(5) . ?
N22 C42 1.474(5) . ?
C23 B46 1.626(6) . ?
C24 B46 1.655(6) . ?
C24 H24 1.0000 . ?
F25 C41 1.347(5) . ?
F26 C57 1.343(5) . ?
C28 C41 1.384(6) . ?
C29 C32 1.387(6) . ?
C29 C33 1.393(6) . ?
C30 C43 1.378(6) . ?
F31 C49 1.358(6) . ?
C32 C38 1.356(6) . ?
C33 C44 1.393(6) . ?
C33 B46 1.632(6) . ?
C34 C41 1.366(7) . ?
C34 C57 1.365(7) . ?
C35 C37 1.359(6) . ?
C35 C43 1.378(7) . ?
C36 C57 1.383(6) . ?
C38 C39 1.373(6) . ?
C39 C44 1.383(6) . ?
C40 B47 1.633(6) . ?
C42 C51 1.509(6) . ?
C42 C54 1.512(6) . ?
C42 C59 1.532(6) . ?
C45 H45a 0.9800 . ?
C45 H45b 0.9800 . ?
C45 H45c 0.9800 . ?
C48 C56 1.364(7) . ?
C48 C58 1.399(9) . ?
C48 F12 1.344(6) . ?
C49 C50 1.380(6) . ?
C49 C58 1.339(8) . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
F52 C58 1.335(5) . ?
C53 C63 1.560(9) . ?
C53 C75 1.509(10) . ?
C53 C2 1.449(10) . ?
C53 C3 1.672(14) . ?
C53 C1 1.409(16) . ?
C53 C4 1.459(18) . ?
C54 H54a 0.9800 . ?
C54 H54b 0.9800 . ?
C54 H54c 0.9800 . ?
C55 H55a 0.9800 . ?
C55 H55b 0.9800 . ?
C55 H55c 0.9800 . ?
C59 H59a 0.9800 . ?
C59 H59b 0.9800 . ?
C59 H59c 0.9800 . ?
C60 H60a 0.9800 . ?
C60 H60b 0.9800 . ?
C60 H60c 0.9800 . ?
C63 H63a 0.9800 . ?
C63 H63b 0.9800 . ?
C63 H63c 0.9800 . ?
C75 H75a 0.9800 . ?
C75 H75b 0.9800 . ?
C75 H75c 0.9800 . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C1 H1a 0.979(17) . ?
C1 H1b 0.980(18) . ?
C1 H1c 0.98(2) . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 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
C45 Si1 C24 112.6(2) . . ?
C55 Si1 C24 113.98(19) . . ?
C55 Si1 C45 103.9(2) . . ?
C60 Si1 C24 110.5(2) . . ?
C60 Si1 C45 107.2(2) . . ?
C60 Si1 C55 108.3(3) . . ?
C36 C12 C28 113.5(4) . . ?
B47 C12 C28 126.3(4) . . ?
B47 C12 C36 120.0(4) . . ?
C53 N16 C23 174.2(4) . . ?
C50 C18 B47 125.8(4) . . ?
C56 C18 B47 120.3(4) . . ?
C56 C18 C50 113.9(4) . . ?
C20 C19 F9 120.2(3) . . ?
C30 C19 F9 115.5(4) . . ?
C30 C19 C20 124.3(4) . . ?
C37 C20 C19 113.0(4) . . ?
B46 C20 C19 127.6(4) . . ?
B46 C20 C37 119.3(3) . . ?
B47 C21 C24 119.5(3) . . ?
H21a C21 C24 107.46(19) . . ?
H21a C21 B47 107.5(2) . . ?
H21b C21 C24 107.46(19) . . ?
H21b C21 B47 107.5(2) . . ?
H21b C21 H21a 107.0 . . ?
C42 N22 C40 173.5(4) . . ?
B46 C23 N16 171.0(4) . . ?
C21 C24 Si1 111.9(3) . . ?
B46 C24 Si1 117.3(3) . . ?
B46 C24 C21 107.9(3) . . ?
H24 C24 Si1 106.33(12) . . ?
H24 C24 C21 106.3(2) . . ?
H24 C24 B46 106.3(2) . . ?
C12 C28 F7 121.2(3) . . ?
C41 C28 F7 115.3(4) . . ?
C41 C28 C12 123.5(4) . . ?
C32 C29 F2 116.0(3) . . ?
C33 C29 F2 118.9(3) . . ?
C33 C29 C32 125.1(4) . . ?
C19 C30 F17 121.2(4) . . ?
C43 C30 F17 119.3(4) . . ?
C43 C30 C19 119.5(4) . . ?
C29 C32 F6 120.5(4) . . ?
C38 C32 F6 120.5(4) . . ?
C38 C32 C29 119.0(4) . . ?
C44 C33 C29 112.5(4) . . ?
B46 C33 C29 120.5(4) . . ?
B46 C33 C44 126.6(3) . . ?
C41 C34 F14 119.8(4) . . ?
C57 C34 F14 120.9(4) . . ?
C57 C34 C41 119.3(4) . . ?
C37 C35 F1 121.3(4) . . ?
C43 C35 F1 118.8(4) . . ?
C43 C35 C37 119.8(4) . . ?
C12 C36 F8 119.5(4) . . ?
C57 C36 F8 115.8(4) . . ?
C57 C36 C12 124.7(4) . . ?
C20 C37 F5 119.0(3) . . ?
C35 C37 F5 116.1(4) . . ?
C35 C37 C20 124.9(4) . . ?
C32 C38 F11 120.5(4) . . ?
C39 C38 F11 119.9(4) . . ?
C39 C38 C32 119.6(4) . . ?
C38 C39 F13 120.4(4) . . ?
C44 C39 F13 119.9(4) . . ?
C44 C39 C38 119.6(4) . . ?
B47 C40 N22 172.7(4) . . ?
C28 C41 F25 120.4(4) . . ?
C34 C41 F25 119.6(4) . . ?
C34 C41 C28 120.0(4) . . ?
C51 C42 N22 108.1(4) . . ?
C54 C42 N22 106.5(3) . . ?
C54 C42 C51 112.2(4) . . ?
C59 C42 N22 105.7(3) . . ?
C59 C42 C51 113.4(4) . . ?
C59 C42 C54 110.5(4) . . ?
C30 C43 F10 120.3(4) . . ?
C35 C43 F10 121.2(4) . . ?
C35 C43 C30 118.4(4) . . ?
C33 C44 F4 119.5(4) . . ?
C39 C44 F4 116.3(4) . . ?
C39 C44 C33 124.2(4) . . ?
H45a C45 Si1 109.5 . . ?
H45b C45 Si1 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 Si1 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
C23 B46 C20 109.4(3) . . ?
C24 B46 C20 112.2(3) . . ?
C24 B46 C23 100.9(3) . . ?
C33 B46 C20 104.4(3) . . ?
C33 B46 C23 107.4(3) . . ?
C33 B46 C24 122.1(3) . . ?
C18 B47 C12 108.2(3) . . ?
C21 B47 C12 115.6(3) . . ?
C21 B47 C18 110.9(3) . . ?
C40 B47 C12 102.1(3) . . ?
C40 B47 C18 107.8(3) . . ?
C40 B47 C21 111.6(3) . . ?
C58 C48 C56 119.1(5) . . ?
F12 C48 C56 121.3(6) . . ?
F12 C48 C58 119.6(4) . . ?
C50 C49 F31 119.2(5) . . ?
C58 C49 F31 119.4(4) . . ?
C58 C49 C50 121.4(5) . . ?
C18 C50 F15 119.5(4) . . ?
C49 C50 F15 117.9(4) . . ?
C49 C50 C18 122.6(5) . . ?
H51a C51 C42 109.5 . . ?
H51b C51 C42 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C42 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
C63 C53 N16 104.1(4) . . ?
C75 C53 N16 108.6(5) . . ?
C75 C53 C63 109.3(6) . . ?
C2 C53 N16 107.4(5) . . ?
C2 C53 C63 111.6(6) . . ?
C2 C53 C75 115.2(7) . . ?
C3 C53 N16 102.0(6) . . ?
C3 C53 C63 153.9(7) . . ?
C3 C53 C75 60.4(7) . . ?
C3 C53 C2 60.6(7) . . ?
C1 C53 N16 109.7(8) . . ?
C1 C53 C63 64.4(10) . . ?
C1 C53 C75 46.1(8) . . ?
C1 C53 C2 142.4(8) . . ?
C1 C53 C3 105.5(10) . . ?
C4 C53 N16 106.0(7) . . ?
C4 C53 C63 67.1(9) . . ?
C4 C53 C75 144.9(8) . . ?
C4 C53 C2 46.5(8) . . ?
C4 C53 C3 106.5(9) . . ?
C4 C53 C1 124.9(13) . . ?
H54a C54 C42 109.5 . . ?
H54b C54 C42 109.5 . . ?
H54b C54 H54a 109.5 . . ?
H54c C54 C42 109.5 . . ?
H54c C54 H54a 109.5 . . ?
H54c C54 H54b 109.5 . . ?
H55a C55 Si1 109.5 . . ?
H55b C55 Si1 109.5 . . ?
H55b C55 H55a 109.5 . . ?
H55c C55 Si1 109.5 . . ?
H55c C55 H55a 109.5 . . ?
H55c C55 H55b 109.5 . . ?
C18 C56 F3 119.9(4) . . ?
C48 C56 F3 115.7(4) . . ?
C48 C56 C18 124.4(5) . . ?
C34 C57 F26 120.5(4) . . ?
C36 C57 F26 120.5(4) . . ?
C36 C57 C34 118.9(4) . . ?
C49 C58 C48 118.4(4) . . ?
F52 C58 C48 119.6(5) . . ?
F52 C58 C49 122.0(6) . . ?
H59a C59 C42 109.5 . . ?
H59b C59 C42 109.5 . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 C42 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?
H60a C60 Si1 109.5 . . ?
H60b C60 Si1 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 Si1 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
H63a C63 C53 109.5 . . ?
H63b C63 C53 109.5 . . ?
H63b C63 H63a 109.5 . . ?
H63c C63 C53 109.5 . . ?
H63c C63 H63a 109.5 . . ?
H63c C63 H63b 109.5 . . ?
H75a C75 C53 109.5 . . ?
H75b C75 C53 109.5 . . ?
H75b C75 H75a 109.5 . . ?
H75c C75 C53 109.5 . . ?
H75c C75 H75a 109.5 . . ?
H75c C75 H75b 109.5 . . ?
H2a C2 C53 109.5 . . ?
H2b C2 C53 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C53 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 C53 109.5 . . ?
H3b C3 C53 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C53 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H1a C1 C53 109.5(14) . . ?
H1b C1 C53 109.4(13) . . ?
H1b C1 H1a 109(2) . . ?
H1c C1 C53 109.5(17) . . ?
H1c C1 H1a 109.5(15) . . ?
H1c C1 H1b 109.5(17) . . ?
H4a C4 C53 109.5 . . ?
H4b C4 C53 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C53 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 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 C21 B47 -97.7(3) . . . . ?
Si1 C24 B46 C20 173.9(3) . . . . ?
Si1 C24 B46 C23 -69.7(3) . . . . ?
Si1 C24 B46 C33 48.9(3) . . . . ?
F1 C35 C37 F5 2.6(4) . . . . ?
F1 C35 C37 C20 -179.6(3) . . . . ?
F1 C35 C43 F10 -1.1(4) . . . . ?
F1 C35 C43 C30 -178.7(4) . . . . ?
F2 C29 C32 F6 1.3(4) . . . . ?
F2 C29 C32 C38 -177.9(4) . . . . ?
F2 C29 C33 C44 177.8(4) . . . . ?
F2 C29 C33 B46 4.2(4) . . . . ?
F3 C56 C18 B47 3.7(5) . . . . ?
F3 C56 C18 C50 -176.2(4) . . . . ?
F3 C56 C48 C58 177.2(4) . . . . ?
F3 C56 C48 F12 -1.2(5) . . . . ?
F4 C44 C33 C29 -179.9(4) . . . . ?
F4 C44 C33 B46 -6.8(5) . . . . ?
F4 C44 C39 F13 1.9(4) . . . . ?
F4 C44 C39 C38 -179.4(3) . . . . ?
F5 C37 C20 C19 177.3(3) . . . . ?
F5 C37 C20 B46 1.2(4) . . . . ?
F5 C37 C35 C43 -179.1(3) . . . . ?
F6 C32 C29 C33 -179.2(3) . . . . ?
F6 C32 C38 F11 0.7(4) . . . . ?
F6 C32 C38 C39 -179.9(4) . . . . ?
F7 C28 C12 C36 -177.9(4) . . . . ?
F7 C28 C12 B47 -3.4(5) . . . . ?
F7 C28 C41 F25 -1.0(4) . . . . ?
F7 C28 C41 C34 178.9(4) . . . . ?
F8 C36 C12 C28 178.1(4) . . . . ?
F8 C36 C12 B47 3.2(4) . . . . ?
F8 C36 C57 F26 1.4(4) . . . . ?
F8 C36 C57 C34 -178.7(4) . . . . ?
F9 C19 C20 C37 -179.8(4) . . . . ?
F9 C19 C20 B46 -4.0(5) . . . . ?
F9 C19 C30 F17 1.7(4) . . . . ?
F9 C19 C30 C43 -178.6(3) . . . . ?
F10 C43 C30 F17 -0.8(5) . . . . ?
F10 C43 C30 C19 179.5(4) . . . . ?
F10 C43 C35 C37 -179.5(4) . . . . ?
F11 C38 C32 C29 179.9(4) . . . . ?
F11 C38 C39 F13 -1.9(4) . . . . ?
F11 C38 C39 C44 179.5(4) . . . . ?
C12 C28 C41 F25 -179.1(4) . . . . ?
C12 C28 C41 C34 0.8(5) . . . . ?
C12 C36 C57 F26 -180.0(4) . . . . ?
C12 C36 C57 C34 -0.1(5) . . . . ?
C12 B47 C18 C50 -135.8(3) . . . . ?
C12 B47 C18 C56 44.4(4) . . . . ?
C12 B47 C21 C24 176.3(3) . . . . ?
F13 C39 C38 C32 178.8(4) . . . . ?
F13 C39 C44 C33 -179.0(3) . . . . ?
F14 C34 C41 F25 -0.4(5) . . . . ?
F14 C34 C41 C28 179.7(4) . . . . ?
F14 C34 C57 F26 -0.1(5) . . . . ?
F14 C34 C57 C36 180.0(4) . . . . ?
F15 C50 C18 B47 -2.8(5) . . . . ?
F15 C50 C18 C56 177.0(4) . . . . ?
F15 C50 C49 F31 -1.6(4) . . . . ?
F15 C50 C49 C58 -179.7(4) . . . . ?
F17 C30 C19 C20 -178.5(4) . . . . ?
F17 C30 C43 C35 176.8(4) . . . . ?
C18 B47 C21 C24 -60.1(4) . . . . ?
C18 C50 C49 F31 177.2(4) . . . . ?
C18 C50 C49 C58 -0.8(5) . . . . ?
C18 C56 C48 C58 -2.6(5) . . . . ?
C18 C56 C48 F12 179.1(4) . . . . ?
C19 C20 C37 C35 -0.4(4) . . . . ?
C19 C20 B46 C23 6.5(4) . . . . ?
C19 C20 B46 C24 117.6(4) . . . . ?
C19 C20 B46 C33 -108.2(4) . . . . ?
C19 C30 C43 C35 -2.9(5) . . . . ?
C20 C37 C35 C43 -1.4(5) . . . . ?
C20 B46 C24 C21 -58.6(3) . . . . ?
C20 B46 C33 C29 72.5(3) . . . . ?
C20 B46 C33 C44 -100.0(3) . . . . ?
C21 C24 B46 C23 57.8(3) . . . . ?
C21 C24 B46 C33 176.4(3) . . . . ?
C23 B46 C33 C29 -43.5(4) . . . . ?
C23 B46 C33 C44 143.9(3) . . . . ?
C24 B46 C33 C29 -159.0(4) . . . . ?
C24 B46 C33 C44 28.5(5) . . . . ?
F25 C41 C34 C57 178.5(4) . . . . ?
F26 C57 C34 C41 -179.1(4) . . . . ?
C28 C41 C34 C57 -1.3(5) . . . . ?
C29 C32 C38 C39 -0.7(5) . . . . ?
C29 C33 C44 C39 1.1(4) . . . . ?
C30 C43 C35 C37 3.0(5) . . . . ?
F31 C49 C58 C48 -176.1(4) . . . . ?
F31 C49 C58 F52 3.0(5) . . . . ?
C32 C38 C39 C44 0.1(5) . . . . ?
C33 C44 C39 C38 -0.4(5) . . . . ?
C48 C58 C49 C50 2.0(6) . . . . ?


_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_CCDC10
_database_code_depnum_ccdc_archive 'CCDC 2296590'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_1                   
;
PROBLEM: Atom C2              has ADP max/min Ratio .....        5.6 prolat
RESPONSE: this is part of a disordered tBu group. The model provided is the best we could manage, as all efforts to improve the model were unsuccessful
;
# Added during the CSD deposition process: Monday 27 November 2023 03:19 PM
# end Validation Reply Form

_audit_creation_date             2023-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C42 H26 B2 F20 N2'
_chemical_formula_sum            'C42 H26 B2 F20 N2'
_chemical_formula_weight         960.304
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      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                   13.2715(10)
_cell_length_b                   15.8466(12)
_cell_length_c                   19.8998(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.507(4)
_cell_angle_gamma                90
_cell_volume                     4184.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.24
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      .
_exptl_crystal_description       SHARD
_exptl_crystal_F_000             1930.079
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            75903
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        24.9996
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_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              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -12
_reflns_number_gt                5294
_reflns_number_total             7373
_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         0.6423
_refine_diff_density_min         -0.4406
_refine_diff_density_rms         0.0878
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             12.3962
_refine_ls_extinction_coef       0.0028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0666
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     602
_refine_ls_number_reflns         7373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.0666
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+1.8525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1452
_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. Others
 Fixed Sof: C65(0.35) H65a(0.35) H65b(0.35) H65c(0.35) C71(0.65) H71a(0.65)
 H71b(0.65) H71c(0.65) C1(0.65) H1a(0.65) H1b(0.65) H1c(0.65) C2(0.35)
 H2a(0.35) H2b(0.35) H2c(0.35) C3(0.35) H3a(0.35) H3b(0.35) H3c(0.35) C5(0.65)
 H5a(0.65) H5b(0.65) H5c(0.65)
3.a Ternary CH refined with riding coordinates:
 C23(H23)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25a,H25b)
3.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C41(H41), C52(H52), C56(H56), C59(H59)
3.d Idealised Me refined as rotating group:
 C63(H63a,H63b,H63c), C6(H6a,H6b,H6c), C4(H4a,H4b,H4c), C1(H1a,H1b,H1c),
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c)
;
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
F1 F 0.28383(12) 0.10193(9) 0.02787(8) 0.0330(4) Uani 1.000000 .
F2 F 0.12149(11) 0.36848(9) 0.02236(7) 0.0292(4) Uani 1.000000 .
F3 F 0.17493(11) 0.30480(10) -0.23737(8) 0.0346(4) Uani 1.000000 .
F4 F 0.26841(11) 0.04662(9) -0.10092(8) 0.0362(4) Uani 1.000000 .
F5 F 0.28610(11) 0.46374(9) -0.22227(8) 0.0351(4) Uani 1.000000 .
F6 F -0.04170(11) 0.17543(10) -0.04247(9) 0.0376(4) Uani 1.000000 .
F7 F 0.16633(12) 0.38954(10) 0.15151(8) 0.0369(4) Uani 1.000000 .
F8 F 0.51173(11) 0.23466(10) -0.29271(8) 0.0358(4) Uani 1.000000 .
F9 F 0.61700(11) 0.35564(11) -0.19579(9) 0.0445(5) Uani 1.000000 .
F10 F 0.44677(14) 0.17504(12) -0.41095(9) 0.0483(5) Uani 1.000000 .
F11 F 0.32504(14) 0.12409(10) 0.15740(9) 0.0473(5) Uani 1.000000 .
F12 F 0.17451(15) -0.09718(10) -0.11853(10) 0.0510(5) Uani 1.000000 .
F13 F 0.36277(14) 0.61164(10) -0.25872(9) 0.0475(5) Uani 1.000000 .
F14 F 0.11398(13) 0.24659(13) -0.35447(9) 0.0507(5) Uani 1.000000 .
F15 F 0.69116(14) 0.50232(13) -0.23566(11) 0.0614(6) Uani 1.000000 .
F16 F -0.13537(13) 0.02996(12) -0.06735(10) 0.0509(5) Uani 1.000000 .
N17 N 0.53016(17) 0.19586(14) -0.13737(12) 0.0293(5) Uani 1.000000 .
F18 F 0.24702(15) 0.17912(12) -0.44337(9) 0.0544(5) Uani 1.000000 .
F19 F 0.26562(14) 0.26761(11) 0.22177(8) 0.0451(5) Uani 1.000000 .
C20 C 0.11857(19) 0.12110(16) -0.07181(12) 0.0219(6) Uani 1.000000 .
N21 N 0.04245(16) 0.33128(13) -0.11288(11) 0.0243(5) Uani 1.000000 .
F22 F -0.02911(15) -0.10920(11) -0.10569(9) 0.0525(5) Uani 1.000000 .
C23 C 0.31265(18) 0.31416(15) -0.12406(12) 0.0203(6) Uani 1.000000 .
H23 H 0.25276(18) 0.34650(15) -0.14076(12) 0.0243(7) Uiso 1.000000 R
C24 C 0.47844(19) 0.24555(17) -0.16050(13) 0.0235(6) Uani 1.000000 .
C25 C 0.27458(18) 0.22408(15) -0.10853(13) 0.0210(6) Uani 1.000000 .
H25a H 0.26059(18) 0.19570(15) -0.15194(13) 0.0252(7) Uiso 1.000000 R
H25b H 0.33048(18) 0.19293(15) -0.08651(13) 0.0252(7) Uiso 1.000000 R
C26 C 0.09512(19) 0.28252(16) -0.08996(13) 0.0222(6) Uani 1.000000 .
C27 C 0.17128(18) 0.30468(16) 0.05353(13) 0.0215(6) Uani 1.000000 .
F28 F 0.56580(16) 0.63318(11) -0.26777(10) 0.0611(6) Uani 1.000000 .
C29 C 0.4115(2) 0.23734(16) -0.30557(13) 0.0248(6) Uani 1.000000 .
C30 C 0.35109(18) 0.36084(16) -0.06227(13) 0.0217(6) Uani 1.000000 .
C31 C 0.38781(19) 0.47076(16) -0.22261(13) 0.0241(6) Uani 1.000000 .
C32 C 0.44691(19) 0.40183(15) -0.20571(12) 0.0211(6) Uani 1.000000 .
C33 C 0.2735(2) 0.18456(17) 0.12379(14) 0.0285(6) Uani 1.000000 .
C34 C 0.24715(19) 0.27285(16) -0.27768(13) 0.0253(6) Uani 1.000000 .
C35 C 0.41522(19) 0.32398(17) -0.01470(13) 0.0270(6) Uani 1.000000 .
H35 H 0.43794(19) 0.26779(17) -0.02144(13) 0.0325(7) Uiso 1.000000 R
C36 C 0.19700(18) 0.23257(15) 0.01830(13) 0.0208(6) Uani 1.000000 .
C37 C 0.0158(2) 0.10998(17) -0.06365(13) 0.0265(6) Uani 1.000000 .
C38 C 0.19395(19) 0.31768(16) 0.12028(13) 0.0257(6) Uani 1.000000 .
C39 C 0.2446(2) 0.25676(18) 0.15618(13) 0.0291(6) Uani 1.000000 .
C40 C 0.2127(2) 0.24231(18) -0.33843(15) 0.0333(7) Uani 1.000000 .
C41 C 0.3218(2) 0.44388(16) -0.05061(13) 0.0261(6) Uani 1.000000 .
H41 H 0.2792(2) 0.47132(16) -0.08240(13) 0.0314(7) Uiso 1.000000 R
C42 C 0.16796(19) 0.04753(16) -0.09124(13) 0.0257(6) Uani 1.000000 .
C43 C 0.1204(2) -0.02882(17) -0.10131(14) 0.0331(7) Uani 1.000000 .
C44 C 0.4256(2) 0.54779(16) -0.24244(14) 0.0315(7) Uani 1.000000 .
C45 C -0.0352(2) 0.03528(19) -0.07549(14) 0.0325(7) Uani 1.000000 .
C46 C 0.2796(2) 0.20877(18) -0.38330(14) 0.0338(7) Uani 1.000000 .
C47 C 0.3796(2) 0.20628(17) -0.36671(14) 0.0329(7) Uani 1.000000 .
C48 C 0.34742(18) 0.27170(15) -0.25739(13) 0.0214(6) Uani 1.000000 .
B49 B 0.1746(2) 0.21340(18) -0.06160(15) 0.0213(6) Uani 1.000000 .
C50 C -0.0274(2) 0.39776(17) -0.13545(14) 0.0296(6) Uani 1.000000 .
C51 C 0.5497(2) 0.41693(17) -0.21065(14) 0.0288(6) Uani 1.000000 .
C52 C 0.3532(2) 0.48760(19) 0.00623(15) 0.0363(7) Uani 1.000000 .
H52 H 0.3315(2) 0.54404(19) 0.01311(15) 0.0435(9) Uiso 1.000000 R
C53 C 0.5275(2) 0.55900(18) -0.24714(15) 0.0370(7) Uani 1.000000 .
C54 C 0.5903(2) 0.49306(19) -0.23153(15) 0.0359(7) Uani 1.000000 .
C55 C 0.25010(19) 0.17417(16) 0.05657(13) 0.0246(6) Uani 1.000000 .
C56 C 0.4466(2) 0.3677(2) 0.04238(15) 0.0369(7) Uani 1.000000 .
H56 H 0.4896(2) 0.3410(2) 0.07436(15) 0.0442(9) Uiso 1.000000 R
B57 B 0.3938(2) 0.31161(18) -0.18722(15) 0.0215(6) Uani 1.000000 .
C58 C 0.0179(2) -0.03513(18) -0.09464(14) 0.0349(7) Uani 1.000000 .
C59 C 0.4155(2) 0.4495(2) 0.05260(15) 0.0386(8) Uani 1.000000 .
H59 H 0.4371(2) 0.4795(2) 0.09150(15) 0.0463(9) Uiso 1.000000 R
C62 C 0.6013(2) 0.1344(2) -0.10890(16) 0.0476(9) Uani 1.000000 .
C63 C 0.0375(3) 0.4745(2) -0.1506(3) 0.0801(15) Uani 1.000000 .
H63a H 0.0753(18) 0.4907(12) -0.1102(5) 0.120(2) Uiso 1.000000 GR
H63b H 0.0847(16) 0.4607(7) -0.1866(11) 0.120(2) Uiso 1.000000 GR
H63c H -0.0058(3) 0.5214(7) -0.1650(16) 0.120(2) Uiso 1.000000 GR
C6 C -0.0801(3) 0.3659(3) -0.1968(2) 0.0854(16) Uani 1.000000 .
H6a H -0.0304(4) 0.352(2) -0.2313(6) 0.128(2) Uiso 1.000000 GR
H6b H -0.119(2) 0.3151(13) -0.1856(4) 0.128(2) Uiso 1.000000 GR
H6c H -0.1261(19) 0.4095(8) -0.2140(10) 0.128(2) Uiso 1.000000 GR
C4 C -0.0984(3) 0.4150(3) -0.07845(18) 0.0609(11) Uani 1.000000 .
H4a H -0.1326(14) 0.3627(4) -0.0659(8) 0.0913(16) Uiso 1.000000 GR
H4b H -0.0602(4) 0.4367(15) -0.0397(5) 0.0913(16) Uiso 1.000000 GR
H4c H -0.1484(12) 0.4570(12) -0.0926(4) 0.0913(16) Uiso 1.000000 GR
C1 C 0.6482(4) 0.0884(3) -0.1639(2) 0.0826(15) Uani 1.000000 .
C2 C 0.5468(6) 0.0820(6) -0.0627(5) 0.233(6) Uani 1.000000 .
C3 C 0.6811(5) 0.1870(5) -0.0737(5) 0.218(5) Uani 1.000000 .
H1a H 0.5959(4) 0.0613(16) -0.1914(9) 0.124(2) Uiso 1.000000 GR
H1b H 0.6866(19) 0.1278(4) -0.1917(9) 0.124(2) Uiso 1.000000 GR
H1c H 0.6937(18) 0.0453(14) -0.1455(2) 0.124(2) Uiso 1.000000 GR
H2a H 0.512(6) 0.1177(7) -0.030(3) 0.350(8) Uiso 1.000000 GR
H2b H 0.497(5) 0.048(5) -0.0875(7) 0.350(8) Uiso 1.000000 GR
H2c H 0.5939(12) 0.044(5) -0.039(4) 0.350(8) Uiso 1.000000 GR
H3a H 0.730(4) 0.207(5) -0.1066(8) 0.327(8) Uiso 1.000000 GR
H3b H 0.6493(11) 0.236(3) -0.052(4) 0.327(8) Uiso 1.000000 GR
H3c H 0.715(5) 0.1526(19) -0.040(3) 0.327(8) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C55 1.357(3) . ?
F2 C27 1.355(3) . ?
F3 C34 1.354(3) . ?
F4 C42 1.349(3) . ?
F5 C31 1.355(3) . ?
F6 C37 1.357(3) . ?
F7 C38 1.350(3) . ?
F8 C29 1.353(3) . ?
F9 C51 1.350(3) . ?
F10 C47 1.352(3) . ?
F11 C33 1.351(3) . ?
F12 C43 1.346(3) . ?
F13 C44 1.348(3) . ?
F14 C40 1.347(3) . ?
F15 C54 1.350(3) . ?
F16 C45 1.344(3) . ?
N17 C24 1.139(3) . ?
N17 C62 1.467(4) . ?
F18 C46 1.352(3) . ?
F19 C39 1.343(3) . ?
C20 C37 1.386(4) . ?
C20 C42 1.394(4) . ?
C20 B49 1.653(4) . ?
N21 C26 1.135(3) . ?
N21 C50 1.471(3) . ?
F22 C58 1.347(3) . ?
C23 H23 1.0000 . ?
C23 C25 1.546(3) . ?
C23 C30 1.519(3) . ?
C23 B57 1.663(4) . ?
C24 B57 1.622(4) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C25 B49 1.638(4) . ?
C26 B49 1.619(4) . ?
C27 C36 1.385(4) . ?
C27 C38 1.375(4) . ?
F28 C53 1.346(3) . ?
C29 C47 1.376(4) . ?
C29 C48 1.397(4) . ?
C30 C35 1.395(4) . ?
C30 C41 1.392(4) . ?
C31 C32 1.385(4) . ?
C31 C44 1.378(4) . ?
C32 C51 1.389(4) . ?
C32 B57 1.637(4) . ?
C33 C39 1.369(4) . ?
C33 C55 1.380(4) . ?
C34 C40 1.377(4) . ?
C34 C48 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C56 1.391(4) . ?
C36 B49 1.643(4) . ?
C36 C55 1.387(4) . ?
C37 C45 1.383(4) . ?
C38 C39 1.373(4) . ?
C40 C46 1.372(4) . ?
C41 H41 0.9500 . ?
C41 C52 1.387(4) . ?
C42 C43 1.379(4) . ?
C43 C58 1.370(4) . ?
C44 C53 1.368(4) . ?
C45 C58 1.376(4) . ?
C46 C47 1.366(4) . ?
C48 B57 1.647(4) . ?
C50 C63 1.521(5) . ?
C50 C6 1.491(5) . ?
C50 C4 1.506(4) . ?
C51 C54 1.386(4) . ?
C52 H52 0.9500 . ?
C52 C59 1.374(4) . ?
C53 C54 1.371(4) . ?
C56 H56 0.9500 . ?
C56 C59 1.376(4) . ?
C59 H59 0.9500 . ?
C62 C1 1.458(5) . ?
C62 C2 1.439(6) . ?
C62 C3 1.514(7) . ?
C63 H63a 0.9800 . ?
C63 H63b 0.9800 . ?
C63 H63c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 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
C62 N17 C24 177.0(3) . . ?
C42 C20 C37 113.1(2) . . ?
B49 C20 C37 122.7(2) . . ?
B49 C20 C42 124.2(2) . . ?
C50 N21 C26 174.1(3) . . ?
C25 C23 H23 106.23(13) . . ?
C30 C23 H23 106.23(13) . . ?
C30 C23 C25 113.3(2) . . ?
B57 C23 H23 106.23(13) . . ?
B57 C23 C25 110.1(2) . . ?
B57 C23 C30 114.1(2) . . ?
B57 C24 N17 172.7(3) . . ?
H25a C25 C23 107.69(13) . . ?
H25b C25 C23 107.69(13) . . ?
H25b C25 H25a 107.1 . . ?
B49 C25 C23 118.5(2) . . ?
B49 C25 H25a 107.69(13) . . ?
B49 C25 H25b 107.69(13) . . ?
B49 C26 N21 176.3(3) . . ?
C36 C27 F2 120.3(2) . . ?
C38 C27 F2 115.6(2) . . ?
C38 C27 C36 124.0(2) . . ?
C47 C29 F8 116.7(2) . . ?
C48 C29 F8 119.0(2) . . ?
C48 C29 C47 124.2(2) . . ?
C35 C30 C23 122.9(2) . . ?
C41 C30 C23 120.2(2) . . ?
C41 C30 C35 116.9(2) . . ?
C32 C31 F5 119.8(2) . . ?
C44 C31 F5 116.0(2) . . ?
C44 C31 C32 124.2(2) . . ?
C51 C32 C31 113.7(2) . . ?
B57 C32 C31 120.0(2) . . ?
B57 C32 C51 126.2(2) . . ?
C39 C33 F11 120.1(2) . . ?
C55 C33 F11 120.2(2) . . ?
C55 C33 C39 119.6(2) . . ?
C40 C34 F3 114.9(2) . . ?
C48 C34 F3 121.0(2) . . ?
C48 C34 C40 124.2(3) . . ?
H35 C35 C30 119.28(15) . . ?
C56 C35 C30 121.4(3) . . ?
C56 C35 H35 119.28(17) . . ?
B49 C36 C27 126.8(2) . . ?
C55 C36 C27 113.5(2) . . ?
C55 C36 B49 119.6(2) . . ?
C20 C37 F6 119.7(2) . . ?
C45 C37 F6 115.6(2) . . ?
C45 C37 C20 124.7(3) . . ?
C27 C38 F7 120.9(2) . . ?
C39 C38 F7 119.2(2) . . ?
C39 C38 C27 120.0(2) . . ?
C33 C39 F19 120.5(2) . . ?
C38 C39 F19 120.8(2) . . ?
C38 C39 C33 118.7(2) . . ?
C34 C40 F14 120.3(3) . . ?
C46 C40 F14 119.9(2) . . ?
C46 C40 C34 119.7(3) . . ?
H41 C41 C30 119.15(15) . . ?
C52 C41 C30 121.7(3) . . ?
C52 C41 H41 119.15(17) . . ?
C20 C42 F4 121.1(2) . . ?
C43 C42 F4 115.0(2) . . ?
C43 C42 C20 123.9(3) . . ?
C42 C43 F12 119.9(3) . . ?
C58 C43 F12 119.9(2) . . ?
C58 C43 C42 120.2(3) . . ?
C31 C44 F13 120.5(3) . . ?
C53 C44 F13 119.7(2) . . ?
C53 C44 C31 119.8(3) . . ?
C37 C45 F16 121.1(3) . . ?
C58 C45 F16 119.5(2) . . ?
C58 C45 C37 119.4(3) . . ?
C40 C46 F18 120.5(3) . . ?
C47 C46 F18 120.4(3) . . ?
C47 C46 C40 119.2(3) . . ?
C29 C47 F10 120.5(3) . . ?
C46 C47 F10 119.9(3) . . ?
C46 C47 C29 119.6(3) . . ?
C34 C48 C29 113.1(2) . . ?
B57 C48 C29 120.4(2) . . ?
B57 C48 C34 126.3(2) . . ?
C25 B49 C20 112.8(2) . . ?
C26 B49 C20 105.4(2) . . ?
C26 B49 C25 105.1(2) . . ?
C36 B49 C20 111.1(2) . . ?
C36 B49 C25 113.1(2) . . ?
C36 B49 C26 108.9(2) . . ?
C63 C50 N21 106.1(2) . . ?
C6 C50 N21 107.3(2) . . ?
C6 C50 C63 111.7(3) . . ?
C4 C50 N21 107.3(2) . . ?
C4 C50 C63 111.3(3) . . ?
C4 C50 C6 112.7(3) . . ?
C32 C51 F9 120.6(2) . . ?
C54 C51 F9 115.7(2) . . ?
C54 C51 C32 123.7(3) . . ?
H52 C52 C41 119.90(17) . . ?
C59 C52 C41 120.2(3) . . ?
C59 C52 H52 119.90(17) . . ?
C44 C53 F28 120.7(3) . . ?
C54 C53 F28 120.2(3) . . ?
C54 C53 C44 119.0(3) . . ?
C51 C54 F15 120.1(3) . . ?
C53 C54 F15 120.3(3) . . ?
C53 C54 C51 119.6(3) . . ?
C33 C55 F1 115.9(2) . . ?
C36 C55 F1 120.0(2) . . ?
C36 C55 C33 124.1(2) . . ?
H56 C56 C35 119.93(17) . . ?
C59 C56 C35 120.1(3) . . ?
C59 C56 H56 119.93(17) . . ?
C24 B57 C23 102.7(2) . . ?
C32 B57 C23 115.6(2) . . ?
C32 B57 C24 109.8(2) . . ?
C48 B57 C23 114.2(2) . . ?
C48 B57 C24 106.4(2) . . ?
C48 B57 C32 107.6(2) . . ?
C43 C58 F22 120.4(3) . . ?
C45 C58 F22 120.9(3) . . ?
C45 C58 C43 118.6(2) . . ?
C56 C59 C52 119.6(3) . . ?
H59 C59 C52 120.19(17) . . ?
H59 C59 C56 120.19(17) . . ?
C1 C62 N17 108.6(3) . . ?
C2 C62 N17 107.7(3) . . ?
C2 C62 C1 114.3(5) . . ?
C3 C62 N17 105.0(3) . . ?
C3 C62 C1 108.7(5) . . ?
C3 C62 C2 112.0(6) . . ?
H63a C63 C50 109.5 . . ?
H63b C63 C50 109.5 . . ?
H63b C63 H63a 109.5 . . ?
H63c C63 C50 109.5 . . ?
H63c C63 H63a 109.5 . . ?
H63c C63 H63b 109.5 . . ?
H6a C6 C50 109.5 . . ?
H6b C6 C50 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C50 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H4a C4 C50 109.5 . . ?
H4b C4 C50 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C50 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H1a C1 C62 109.5 . . ?
H1b C1 C62 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 C62 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H2a C2 C62 109.5 . . ?
H2b C2 C62 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C62 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 C62 109.5 . . ?
H3b C3 C62 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C62 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 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
F1 C55 C33 F11 -1.4(3) . . . . ?
F1 C55 C33 C39 178.3(2) . . . . ?
F1 C55 C36 C27 -177.3(2) . . . . ?
F1 C55 C36 B49 0.4(3) . . . . ?
F2 C27 C36 B49 0.7(3) . . . . ?
F2 C27 C36 C55 178.3(2) . . . . ?
F2 C27 C38 F7 0.8(2) . . . . ?
F2 C27 C38 C39 -179.8(2) . . . . ?
F3 C34 C40 F14 0.9(3) . . . . ?
F3 C34 C40 C46 179.8(2) . . . . ?
F3 C34 C48 C29 -179.4(2) . . . . ?
F3 C34 C48 B57 -3.7(3) . . . . ?
F4 C42 C20 C37 -179.4(2) . . . . ?
F4 C42 C20 B49 2.4(3) . . . . ?
F4 C42 C43 F12 0.9(3) . . . . ?
F4 C42 C43 C58 -178.3(2) . . . . ?
F5 C31 C32 C51 177.7(2) . . . . ?
F5 C31 C32 B57 1.5(3) . . . . ?
F5 C31 C44 F13 1.5(3) . . . . ?
F5 C31 C44 C53 -177.0(2) . . . . ?
F6 C37 C20 C42 177.6(2) . . . . ?
F6 C37 C20 B49 -4.1(3) . . . . ?
F6 C37 C45 F16 1.2(3) . . . . ?
F6 C37 C45 C58 -177.6(2) . . . . ?
F7 C38 C27 C36 -179.9(2) . . . . ?
F7 C38 C39 F19 0.8(3) . . . . ?
F7 C38 C39 C33 -179.1(2) . . . . ?
F8 C29 C47 F10 -0.1(3) . . . . ?
F8 C29 C47 C46 -178.7(2) . . . . ?
F8 C29 C48 C34 178.2(2) . . . . ?
F8 C29 C48 B57 2.3(3) . . . . ?
F9 C51 C32 C31 -180.0(2) . . . . ?
F9 C51 C32 B57 -4.1(3) . . . . ?
F9 C51 C54 F15 -0.3(3) . . . . ?
F9 C51 C54 C53 -179.5(2) . . . . ?
F10 C47 C29 C48 179.1(2) . . . . ?
F10 C47 C46 F18 0.9(3) . . . . ?
F10 C47 C46 C40 -178.6(3) . . . . ?
F11 C33 C39 F19 -1.1(3) . . . . ?
F11 C33 C39 C38 178.8(2) . . . . ?
F11 C33 C55 C36 179.6(2) . . . . ?
F12 C43 C42 C20 -178.4(2) . . . . ?
F12 C43 C58 F22 -0.5(3) . . . . ?
F12 C43 C58 C45 178.5(3) . . . . ?
F13 C44 C31 C32 179.4(2) . . . . ?
F13 C44 C53 F28 0.1(3) . . . . ?
F13 C44 C53 C54 -178.9(3) . . . . ?
F14 C40 C34 C48 -179.4(2) . . . . ?
F14 C40 C46 F18 -0.7(3) . . . . ?
F14 C40 C46 C47 178.9(3) . . . . ?
F15 C54 C51 C32 -179.3(2) . . . . ?
F15 C54 C53 F28 1.1(3) . . . . ?
F15 C54 C53 C44 -180.0(3) . . . . ?
F16 C45 C37 C20 -179.0(2) . . . . ?
F16 C45 C58 F22 0.4(3) . . . . ?
F16 C45 C58 C43 -178.7(2) . . . . ?
F18 C46 C40 C34 -179.5(3) . . . . ?
F18 C46 C47 C29 179.5(3) . . . . ?
F19 C39 C33 C55 179.2(2) . . . . ?
F19 C39 C38 C27 -178.6(2) . . . . ?
C20 C37 C45 C58 2.3(3) . . . . ?
C20 C42 C43 C58 2.3(3) . . . . ?
C20 B49 C25 C23 158.74(19) . . . . ?
C20 B49 C36 C27 -128.4(2) . . . . ?
C20 B49 C36 C55 54.1(2) . . . . ?
F22 C58 C43 C42 178.7(2) . . . . ?
F22 C58 C45 C37 179.1(2) . . . . ?
C23 C25 B49 C26 44.5(2) . . . . ?
C23 C25 B49 C36 -74.1(2) . . . . ?
C23 C30 C35 C56 -178.0(2) . . . . ?
C23 C30 C41 C52 178.2(2) . . . . ?
C23 B57 C32 C31 -57.4(3) . . . . ?
C23 B57 C32 C51 126.9(2) . . . . ?
C23 B57 C48 C29 -156.7(2) . . . . ?
C23 B57 C48 C34 28.0(3) . . . . ?
C24 B57 C32 C31 -173.0(2) . . . . ?
C24 B57 C32 C51 11.4(3) . . . . ?
C24 B57 C48 C29 -44.2(2) . . . . ?
C24 B57 C48 C34 140.5(2) . . . . ?
C25 B49 C36 C27 103.6(2) . . . . ?
C25 B49 C36 C55 -73.9(2) . . . . ?
C26 B49 C36 C27 -12.8(3) . . . . ?
C26 B49 C36 C55 169.7(2) . . . . ?
C27 C36 C55 C33 1.7(3) . . . . ?
C27 C38 C39 C33 1.4(3) . . . . ?
F28 C53 C44 C31 178.6(3) . . . . ?
F28 C53 C54 C51 -179.7(3) . . . . ?
C29 C47 C46 C40 -0.0(3) . . . . ?
C29 C48 C34 C40 1.0(3) . . . . ?
C29 C48 B57 C32 73.5(2) . . . . ?
C30 C35 C56 C59 -0.8(3) . . . . ?
C30 C41 C52 C59 0.6(3) . . . . ?
C31 C32 C51 C54 -1.0(3) . . . . ?
C31 C32 B57 C48 71.6(2) . . . . ?
C31 C44 C53 C54 -0.4(3) . . . . ?
C32 C51 C54 C53 1.5(3) . . . . ?
C32 B57 C48 C34 -101.8(2) . . . . ?
C33 C55 C36 B49 179.5(3) . . . . ?
C34 C40 C46 C47 0.0(3) . . . . ?
C35 C56 C59 C52 0.2(3) . . . . ?
C37 C45 C58 C43 0.1(3) . . . . ?
C41 C52 C59 C56 -0.1(3) . . . . ?
C42 C43 C58 C45 -2.2(3) . . . . ?
C44 C53 C54 C51 -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 2296593'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C64 H51 B2 F20 P Si, C H2 Cl2'
_chemical_formula_sum            'C65 H53 B2 Cl2 F20 P Si'
_chemical_formula_weight         1365.726
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'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 '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                   17.9443(16)
_cell_length_b                   14.7942(13)
_cell_length_c                   23.1941(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.749(5)
_cell_angle_gamma                90
_cell_volume                     6136.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7254
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      20.61
_cell_measurement_theta_min      2.24
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      .
_exptl_crystal_description       shard
_exptl_crystal_F_000             2788.286
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.2800
_diffrn_reflns_av_unetI/netI     0.1884
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            105278
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9995
_diffrn_reflns_theta_full        24.9990
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_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              17
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6198
_reflns_number_total             10813
_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         1.1683
_refine_diff_density_min         -1.6196
_refine_diff_density_rms         0.1819
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             17.8827
_refine_ls_goodness_of_fit_ref   1.0510
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    80
_refine_ls_number_parameters     832
_refine_ls_number_reflns         10813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      1.0510
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2696
_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:
 C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23a,H23b), C3(H3a,H3b)
2.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C43(H43), C48(H48), C51(H51), C54(H54), C55(H55), C59(H59),
 C63(H63), C65(H65), C67(H67), C69(H69), C70(H70)
2.d Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C77(H77a,H77b,H77c), C82(H82a,H82b,H82c), C84(H84a,H84b,
 H84c), C86(H86a,H86b,H86c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c),
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c)
;
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
P1 P 0.25295(8) 0.45294(9) 0.33037(5) 0.0193(3) Uani 1.000000 .
Si2 Si 0.35609(9) -0.06672(10) 0.41527(6) 0.0293(4) Uani 1.000000 .
F2 F 0.21252(19) -0.0162(2) 0.27691(13) 0.0356(8) Uani 1.000000 .
F3 F 0.40568(17) 0.2015(2) 0.27999(12) 0.0322(8) Uani 1.000000 .
F4 F 0.12885(18) 0.0966(2) 0.53698(12) 0.0358(8) Uani 1.000000 .
F5 F 0.15058(18) 0.1345(2) 0.42411(12) 0.0317(8) Uani 1.000000 .
F6 F 0.17257(17) 0.1689(2) 0.22291(12) 0.0327(8) Uani 1.000000 .
F7 F 0.1242(2) -0.0623(2) 0.38835(13) 0.0409(9) Uani 1.000000 .
F8 F 0.38938(19) 0.0873(2) 0.51715(13) 0.0377(8) Uani 1.000000 .
F9 F 0.1517(2) 0.2203(2) 0.61978(14) 0.0472(10) Uani 1.000000 .
F10 F 0.4116(2) 0.1993(2) 0.60744(14) 0.0470(10) Uani 1.000000 .
F11 F 0.2391(2) -0.0827(2) 0.57967(13) 0.0418(9) Uani 1.000000 .
F12 F -0.06068(18) 0.1214(2) 0.29339(15) 0.0434(9) Uani 1.000000 .
F13 F 0.4691(2) 0.1101(3) 0.20018(14) 0.0496(10) Uani 1.000000 .
F14 F 0.02540(19) 0.1506(3) 0.20356(13) 0.0444(9) Uani 1.000000 .
F16 F 0.2944(2) 0.2709(2) 0.65767(13) 0.0512(10) Uani 1.000000 .
F17 F 0.00591(19) 0.1101(3) 0.40371(15) 0.0464(9) Uani 1.000000 .
F18 F 0.0284(2) -0.1908(3) 0.41273(17) 0.0562(11) Uani 1.000000 .
C19 C 0.3008(3) 0.5163(4) 0.2759(2) 0.0225(12) Uani 1.000000 .
C20 C 0.2589(3) 0.5318(3) 0.3919(2) 0.0201(11) Uani 1.000000 .
F22 F 0.1417(2) -0.2115(3) 0.60272(15) 0.0589(11) Uani 1.000000 .
C23 C 0.3030(3) 0.1233(3) 0.3969(2) 0.0192(11) Uani 1.000000 .
H23a H 0.2892(3) 0.1655(3) 0.4274(2) 0.0231(14) Uiso 1.000000 R
H23b H 0.3581(3) 0.1252(3) 0.3963(2) 0.0231(14) Uiso 1.000000 R
C24 C 0.2774(3) 0.0194(4) 0.2601(2) 0.0253(13) Uani 1.000000 .
C25 C 0.1112(3) 0.3802(3) 0.3439(2) 0.0244(12) Uani 1.000000 .
C26 C 0.3442(3) 0.3359(3) 0.4094(2) 0.0183(11) Uani 1.000000 .
C28 C 0.0480(3) 0.1242(4) 0.3580(2) 0.0290(13) Uani 1.000000 .
C29 C 0.0578(3) 0.1447(4) 0.2586(2) 0.0290(13) Uani 1.000000 .
C30 C 0.2798(3) 0.0251(3) 0.4139(2) 0.0232(12) Uani 1.000000 .
H30 H 0.2410(3) 0.0060(3) 0.3829(2) 0.0279(15) Uiso 1.000000 R
C31 C 0.1367(3) 0.3594(4) 0.4061(2) 0.0307(13) Uani 1.000000 .
H31a H 0.1720(16) 0.3087(16) 0.4076(2) 0.046(2) Uiso 1.000000 GR
H31b H 0.1614(18) 0.4126(9) 0.4241(5) 0.046(2) Uiso 1.000000 GR
H31c H 0.0934(4) 0.343(2) 0.4270(4) 0.046(2) Uiso 1.000000 GR
C32 C 0.1281(3) 0.4306(3) 0.2448(2) 0.0243(12) Uani 1.000000 .
C33 C 0.2922(3) 0.3418(3) 0.3556(2) 0.0195(11) Uani 1.000000 .
F34 F 0.4099(2) -0.0496(3) 0.15956(16) 0.0616(12) Uani 1.000000 .
C35 C 0.2695(3) 0.2701(3) 0.3229(2) 0.0194(11) Uani 1.000000 .
H35 H 0.2518(3) 0.2866(3) 0.2846(2) 0.0233(14) Uiso 1.000000 R
C36 C 0.3337(3) 0.5512(4) 0.4157(2) 0.0251(12) Uani 1.000000 .
C37 C 0.3035(3) 0.1008(3) 0.2827(2) 0.0200(11) Uani 1.000000 .
C38 C 0.2580(3) 0.0859(4) 0.5226(2) 0.0255(13) Uani 1.000000 .
C40 C 0.0141(3) 0.1295(4) 0.3035(3) 0.0300(13) Uani 1.000000 .
C41 C 0.1339(3) 0.1538(3) 0.2702(2) 0.0229(12) Uani 1.000000 .
C42 C 0.1237(3) 0.1354(4) 0.3675(2) 0.0238(12) Uani 1.000000 .
C43 C 0.4158(3) 0.3000(4) 0.4054(2) 0.0257(13) Uani 1.000000 .
H43 H 0.4298(3) 0.2800(4) 0.3689(2) 0.0309(15) Uiso 1.000000 R
C44 C 0.1717(3) 0.1482(3) 0.3242(2) 0.0201(11) Uani 1.000000 .
C45 C 0.1984(3) 0.5701(4) 0.4187(2) 0.0261(13) Uani 1.000000 .
C46 C 0.2110(4) 0.1862(4) 0.5949(2) 0.0320(14) Uani 1.000000 .
C47 C 0.3293(3) 0.1172(4) 0.5421(2) 0.0276(13) Uani 1.000000 .
C48 C 0.4671(3) 0.2930(4) 0.4537(2) 0.0279(13) Uani 1.000000 .
H48 H 0.5151(3) 0.2677(4) 0.4500(2) 0.0335(15) Uiso 1.000000 R
C49 C 0.1577(3) 0.4212(3) 0.3038(2) 0.0219(12) Uani 1.000000 .
C50 C 0.1874(3) -0.0648(4) 0.4830(2) 0.0273(13) Uani 1.000000 .
C51 C 0.0558(3) 0.4055(4) 0.2297(2) 0.0314(14) Uani 1.000000 .
H51 H 0.0370(3) 0.4122(4) 0.1904(2) 0.0377(17) Uiso 1.000000 R
C52 C 0.0084(3) 0.3706(4) 0.2685(3) 0.0312(14) Uani 1.000000 .
C53 C 0.3419(4) 0.1751(4) 0.5880(2) 0.0332(14) Uani 1.000000 .
C54 C 0.3252(3) 0.3641(3) 0.4641(2) 0.0252(13) Uani 1.000000 .
H54 H 0.2769(3) 0.3879(3) 0.4684(2) 0.0303(15) Uiso 1.000000 R
C55 C 0.3771(3) 0.3572(4) 0.5121(2) 0.0312(14) Uani 1.000000 .
H55 H 0.3637(3) 0.3765(4) 0.5489(2) 0.0374(17) Uiso 1.000000 R
C56 C 0.3754(4) -0.0009(4) 0.1991(2) 0.0384(16) Uani 1.000000 .
B57 B 0.2421(4) 0.0162(4) 0.4708(2) 0.0255(14) Uani 1.000000 .
C58 C 0.3601(3) 0.4816(4) 0.2449(2) 0.0268(13) Uani 1.000000 .
C59 C 0.3428(3) 0.5978(4) 0.4678(2) 0.0257(13) Uani 1.000000 .
H59 H 0.3923(3) 0.6101(4) 0.4836(2) 0.0309(15) Uiso 1.000000 R
C60 C 0.3700(3) 0.1254(4) 0.2607(2) 0.0246(12) Uani 1.000000 .
B62 B 0.2653(3) 0.1597(4) 0.3341(2) 0.0212(13) Uani 1.000000 .
C63 C 0.4483(3) 0.3224(4) 0.5068(2) 0.0317(14) Uani 1.000000 .
H63 H 0.4836(3) 0.3190(4) 0.5396(2) 0.0380(17) Uiso 1.000000 R
C64 C 0.2841(3) 0.6273(4) 0.4978(2) 0.0300(14) Uani 1.000000 .
C65 C 0.3954(3) 0.5379(4) 0.2083(2) 0.0326(14) Uani 1.000000 .
H65 H 0.4345(3) 0.5137(4) 0.1877(2) 0.0391(17) Uiso 1.000000 R
C66 C 0.3107(4) -0.0318(4) 0.2195(2) 0.0362(15) Uani 1.000000 .
C67 C 0.0384(3) 0.3564(4) 0.3252(3) 0.0318(14) Uani 1.000000 .
H67 H 0.0079(3) 0.3295(4) 0.3520(3) 0.0382(16) Uiso 1.000000 R
C68 C 0.2001(3) 0.1228(4) 0.5510(2) 0.0296(13) Uani 1.000000 .
C69 C 0.2137(3) 0.6152(4) 0.4712(2) 0.0277(13) Uani 1.000000 .
H69 H 0.1726(3) 0.6390(4) 0.4897(2) 0.0332(16) Uiso 1.000000 R
C70 C 0.3175(3) 0.6600(4) 0.2283(2) 0.0329(14) Uani 1.000000 .
H70 H 0.3026(3) 0.7211(4) 0.2219(2) 0.0395(17) Uiso 1.000000 R
C71 C 0.3765(3) 0.6272(4) 0.2003(2) 0.0342(15) Uani 1.000000 .
C72 C 0.2786(3) 0.6075(4) 0.2659(2) 0.0267(13) Uani 1.000000 .
C73 C 0.2812(4) 0.2119(4) 0.6140(2) 0.0370(16) Uani 1.000000 .
C74 C 0.4059(3) 0.0779(4) 0.2200(2) 0.0309(14) Uani 1.000000 .
C77 C -0.0709(4) 0.3437(5) 0.2500(3) 0.0497(19) Uani 1.000000 .
H77a H -0.0960(8) 0.3932(12) 0.2279(16) 0.075(3) Uiso 1.000000 GR
H77b H -0.0708(4) 0.2895(17) 0.2257(15) 0.075(3) Uiso 1.000000 GR
H77c H -0.0977(7) 0.331(3) 0.2842(3) 0.075(3) Uiso 1.000000 GR
C78 C 0.1875(4) -0.1063(4) 0.5365(2) 0.0333(14) Uani 1.000000 .
C79 C 0.1315(4) -0.0973(4) 0.4423(2) 0.0353(15) Uani 1.000000 .
C81 C 0.0837(4) -0.2017(4) 0.5074(3) 0.0457(17) Uani 1.000000 .
C82 C 0.3888(4) -0.1131(5) 0.4882(3) 0.0475(18) Uani 1.000000 .
H82a H 0.415(2) -0.0656(9) 0.5114(7) 0.071(3) Uiso 1.000000 GR
H82b H 0.3457(5) -0.134(3) 0.5077(8) 0.071(3) Uiso 1.000000 GR
H82c H 0.423(2) -0.164(2) 0.4835(3) 0.071(3) Uiso 1.000000 GR
C83 C 0.1370(4) -0.1737(4) 0.5489(3) 0.0430(17) Uani 1.000000 .
C84 C 0.4397(4) -0.0247(5) 0.3822(3) 0.059(2) Uani 1.000000 .
H84a H 0.4244(4) 0.005(3) 0.3454(10) 0.089(3) Uiso 1.000000 GR
H84b H 0.4664(15) 0.018(2) 0.4085(9) 0.089(3) Uiso 1.000000 GR
H84c H 0.4727(13) -0.0756(6) 0.3752(19) 0.089(3) Uiso 1.000000 GR
C86 C 0.3141(5) -0.1658(5) 0.3742(3) 0.063(2) Uani 1.000000 .
H86a H 0.2721(18) -0.189(2) 0.3940(12) 0.094(3) Uiso 1.000000 GR
H86b H 0.296(3) -0.1467(9) 0.3350(8) 0.094(3) Uiso 1.000000 GR
H86c H 0.3520(9) -0.2131(14) 0.3720(19) 0.094(3) Uiso 1.000000 GR
C88 C 0.0803(4) -0.1632(4) 0.4540(3) 0.0429(16) Uani 1.000000 .
F15 F 0.2805(2) -0.1099(2) 0.19967(15) 0.0545(11) Uani 1.000000 .
F1 F 0.0347(2) -0.2665(3) 0.51906(19) 0.0662(12) Uani 1.000000 .
C5 C 0.1717(3) 0.4634(4) 0.1957(2) 0.0311(14) Uani 1.000000 .
H5a H 0.1829(17) 0.5279(7) 0.2008(8) 0.047(2) Uiso 1.000000 GR
H5b H 0.2185(10) 0.4294(17) 0.1956(10) 0.047(2) Uiso 1.000000 GR
H5c H 0.1419(9) 0.454(2) 0.1588(2) 0.047(2) Uiso 1.000000 GR
C6 C 0.4040(3) 0.5291(4) 0.3873(2) 0.0273(13) Uani 1.000000 .
H6a H 0.3966(7) 0.4730(12) 0.3651(12) 0.0409(19) Uiso 1.000000 GR
H6b H 0.4154(11) 0.5784(11) 0.3613(11) 0.0409(19) Uiso 1.000000 GR
H6c H 0.4456(5) 0.521(2) 0.4170(2) 0.0409(19) Uiso 1.000000 GR
C7 C 0.2128(3) 0.6515(4) 0.2896(2) 0.0309(14) Uani 1.000000 .
H7a H 0.2278(5) 0.677(2) 0.3278(7) 0.046(2) Uiso 1.000000 GR
H7b H 0.1940(12) 0.6999(15) 0.2634(8) 0.046(2) Uiso 1.000000 GR
H7c H 0.1733(8) 0.6066(6) 0.2931(14) 0.046(2) Uiso 1.000000 GR
C8 C 0.1164(3) 0.5742(4) 0.3950(2) 0.0329(14) Uani 1.000000 .
H8a H 0.1112(4) 0.548(2) 0.3559(6) 0.049(2) Uiso 1.000000 GR
H8b H 0.0859(4) 0.540(2) 0.4202(9) 0.049(2) Uiso 1.000000 GR
H8c H 0.0997(6) 0.6373(4) 0.3935(14) 0.049(2) Uiso 1.000000 GR
C9 C 0.3875(4) 0.3865(4) 0.2498(3) 0.0361(15) Uani 1.000000 .
H9a H 0.3469(7) 0.3451(4) 0.2368(15) 0.054(2) Uiso 1.000000 GR
H9b H 0.4294(14) 0.3785(7) 0.2257(13) 0.054(2) Uiso 1.000000 GR
H9c H 0.404(2) 0.3733(9) 0.2903(4) 0.054(2) Uiso 1.000000 GR
C10 C 0.4178(4) 0.6863(5) 0.1600(3) 0.055(2) Uani 1.000000 .
H10a H 0.4712(6) 0.687(3) 0.1729(12) 0.082(3) Uiso 1.000000 GR
H10b H 0.411(2) 0.6620(18) 0.1206(5) 0.082(3) Uiso 1.000000 GR
H10c H 0.3979(18) 0.7480(9) 0.1604(15) 0.082(3) Uiso 1.000000 GR
C11 C 0.2969(4) 0.6724(4) 0.5561(2) 0.0433(17) Uani 1.000000 .
H11a H 0.3457(11) 0.654(2) 0.5745(8) 0.065(3) Uiso 1.000000 GR
H11b H 0.296(2) 0.7382(4) 0.5511(3) 0.065(3) Uiso 1.000000 GR
H11c H 0.2575(14) 0.654(2) 0.5806(7) 0.065(3) Uiso 1.000000 GR
Cl1 Cl -0.21256(15) 0.56407(19) 0.41759(12) 0.1005(9) Uani 1.000000 .
Cl2 Cl -0.06943(19) 0.4813(3) 0.4353(2) 0.181(2) Uani 1.000000 .
C3 C -0.1236(6) 0.5474(11) 0.3942(5) 0.160(7) Uani 1.000000 .
H3a H -0.1291(6) 0.5215(11) 0.3547(5) 0.192(8) Uiso 1.000000 R
H3b H -0.0989(6) 0.6069(11) 0.3917(5) 0.192(8) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C19 1.842(5) . ?
P1 C20 1.840(5) . ?
P1 C33 1.864(5) . ?
P1 C49 1.830(5) . ?
Si2 C30 1.927(5) . ?
Si2 C82 1.874(6) . ?
Si2 C84 1.848(7) . ?
Si2 C86 1.872(7) . ?
F2 C24 1.365(6) . ?
F3 C60 1.354(6) . ?
F4 C68 1.349(6) . ?
F5 C42 1.360(5) . ?
F6 C41 1.363(6) . ?
F7 C79 1.350(6) . ?
F8 C47 1.340(6) . ?
F9 C46 1.349(7) . ?
F10 C53 1.343(7) . ?
F11 C78 1.353(7) . ?
F12 C40 1.349(6) . ?
F13 C74 1.346(7) . ?
F14 C29 1.362(6) . ?
F16 C73 1.343(6) . ?
F17 C28 1.367(6) . ?
F18 C88 1.343(7) . ?
C19 C58 1.428(8) . ?
C19 C72 1.420(7) . ?
C20 C36 1.437(7) . ?
C20 C45 1.412(7) . ?
F22 C83 1.365(7) . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C23 C30 1.571(7) . ?
C23 B62 1.645(7) . ?
C24 C37 1.379(7) . ?
C24 C66 1.382(8) . ?
C25 C31 1.509(7) . ?
C25 C49 1.433(7) . ?
C25 C67 1.387(8) . ?
C26 C33 1.498(7) . ?
C26 C43 1.401(7) . ?
C26 C54 1.404(7) . ?
C28 C40 1.359(8) . ?
C28 C42 1.369(7) . ?
C29 C40 1.373(8) . ?
C29 C41 1.376(8) . ?
C30 H30 1.0000 . ?
C30 B57 1.537(8) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C32 C49 1.432(7) . ?
C32 C51 1.368(8) . ?
C32 C5 1.515(8) . ?
C33 C35 1.347(7) . ?
F34 C56 1.356(6) . ?
C35 H35 0.9500 . ?
C35 B62 1.656(8) . ?
C36 C59 1.388(7) . ?
C36 C6 1.507(8) . ?
C37 C60 1.385(7) . ?
C37 B62 1.670(7) . ?
C38 C47 1.401(8) . ?
C38 B57 1.590(8) . ?
C38 C68 1.388(8) . ?
C41 C44 1.378(7) . ?
C42 C44 1.389(7) . ?
C43 H43 0.9500 . ?
C43 C48 1.393(7) . ?
C44 B62 1.684(8) . ?
C45 C69 1.396(7) . ?
C45 C8 1.529(8) . ?
C46 C68 1.386(7) . ?
C46 C73 1.355(8) . ?
C47 C53 1.370(8) . ?
C48 H48 0.9500 . ?
C48 C63 1.373(8) . ?
C50 B57 1.589(9) . ?
C50 C78 1.386(7) . ?
C50 C79 1.404(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(8) . ?
C52 C67 1.394(8) . ?
C52 C77 1.506(8) . ?
C53 C73 1.397(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(7) . ?
C55 H55 0.9500 . ?
C55 C63 1.391(8) . ?
C56 C66 1.368(9) . ?
C56 C74 1.360(8) . ?
C58 C65 1.380(8) . ?
C58 C9 1.491(8) . ?
C59 H59 0.9500 . ?
C59 C64 1.381(8) . ?
C60 C74 1.378(7) . ?
C63 H63 0.9500 . ?
C64 C69 1.372(8) . ?
C64 C11 1.508(7) . ?
C65 H65 0.9500 . ?
C65 C71 1.373(8) . ?
C66 F15 1.341(7) . ?
C67 H67 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.376(8) . ?
C70 C72 1.398(8) . ?
C71 C10 1.517(8) . ?
C72 C7 1.493(8) . ?
C77 H77a 0.9800 . ?
C77 H77b 0.9800 . ?
C77 H77c 0.9800 . ?
C78 C83 1.391(9) . ?
C79 C88 1.383(9) . ?
C81 C83 1.363(9) . ?
C81 C88 1.360(9) . ?
C81 F1 1.343(7) . ?
C82 H82a 0.9800 . ?
C82 H82b 0.9800 . ?
C82 H82c 0.9800 . ?
C84 H84a 0.9800 . ?
C84 H84b 0.9800 . ?
C84 H84c 0.9800 . ?
C86 H86a 0.9800 . ?
C86 H86b 0.9800 . ?
C86 H86c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
Cl1 C3 1.745(10) . ?
Cl2 C3 1.630(10) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 P1 C19 102.1(2) . . ?
C33 P1 C19 118.6(2) . . ?
C33 P1 C20 108.7(2) . . ?
C49 P1 C19 112.0(2) . . ?
C49 P1 C20 114.6(2) . . ?
C49 P1 C33 101.4(2) . . ?
C82 Si2 C30 116.2(3) . . ?
C84 Si2 C30 110.9(3) . . ?
C84 Si2 C82 107.0(3) . . ?
C86 Si2 C30 106.8(3) . . ?
C86 Si2 C82 104.8(3) . . ?
C86 Si2 C84 111.0(4) . . ?
C58 C19 P1 124.8(4) . . ?
C72 C19 P1 117.1(4) . . ?
C72 C19 C58 118.1(5) . . ?
C36 C20 P1 114.6(4) . . ?
C45 C20 P1 126.7(4) . . ?
C45 C20 C36 118.6(5) . . ?
H23b C23 H23a 107.5 . . ?
C30 C23 H23a 108.5(3) . . ?
C30 C23 H23b 108.5(3) . . ?
B62 C23 H23a 108.5(3) . . ?
B62 C23 H23b 108.5(3) . . ?
B62 C23 C30 115.2(4) . . ?
C37 C24 F2 120.0(5) . . ?
C66 C24 F2 114.2(5) . . ?
C66 C24 C37 125.8(5) . . ?
C49 C25 C31 124.0(5) . . ?
C67 C25 C31 116.8(5) . . ?
C67 C25 C49 119.2(5) . . ?
C43 C26 C33 118.6(4) . . ?
C54 C26 C33 123.7(5) . . ?
C54 C26 C43 117.7(5) . . ?
C40 C28 F17 119.8(5) . . ?
C42 C28 F17 119.9(5) . . ?
C42 C28 C40 120.3(5) . . ?
C40 C29 F14 119.7(5) . . ?
C41 C29 F14 121.1(5) . . ?
C41 C29 C40 119.2(5) . . ?
C23 C30 Si2 116.9(4) . . ?
H30 C30 Si2 105.32(16) . . ?
H30 C30 C23 105.3(3) . . ?
B57 C30 Si2 106.8(3) . . ?
B57 C30 C23 116.1(4) . . ?
B57 C30 H30 105.3(3) . . ?
H31a C31 C25 109.5 . . ?
H31b C31 C25 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C25 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C51 C32 C49 119.2(5) . . ?
C5 C32 C49 125.2(5) . . ?
C5 C32 C51 115.6(5) . . ?
C26 C33 P1 120.4(3) . . ?
C35 C33 P1 115.4(4) . . ?
C35 C33 C26 124.2(5) . . ?
H35 C35 C33 112.6(3) . . ?
B62 C35 C33 134.7(4) . . ?
B62 C35 H35 112.6(2) . . ?
C59 C36 C20 118.2(5) . . ?
C6 C36 C20 125.3(5) . . ?
C6 C36 C59 116.5(5) . . ?
C60 C37 C24 111.4(5) . . ?
B62 C37 C24 125.5(5) . . ?
B62 C37 C60 122.9(5) . . ?
B57 C38 C47 124.1(5) . . ?
C68 C38 C47 114.6(5) . . ?
C68 C38 B57 121.3(5) . . ?
C28 C40 F12 121.2(5) . . ?
C29 C40 F12 120.3(5) . . ?
C29 C40 C28 118.4(5) . . ?
C29 C41 F6 114.9(4) . . ?
C44 C41 F6 119.8(5) . . ?
C44 C41 C29 125.3(5) . . ?
C28 C42 F5 115.0(5) . . ?
C44 C42 F5 120.5(5) . . ?
C44 C42 C28 124.5(5) . . ?
H43 C43 C26 119.2(3) . . ?
C48 C43 C26 121.6(5) . . ?
C48 C43 H43 119.2(3) . . ?
C42 C44 C41 112.2(5) . . ?
B62 C44 C41 121.9(4) . . ?
B62 C44 C42 125.9(4) . . ?
C69 C45 C20 118.2(5) . . ?
C8 C45 C20 127.6(5) . . ?
C8 C45 C69 114.1(5) . . ?
C68 C46 F9 119.9(5) . . ?
C73 C46 F9 120.0(5) . . ?
C73 C46 C68 120.0(6) . . ?
C38 C47 F8 119.8(5) . . ?
C53 C47 F8 117.1(5) . . ?
C53 C47 C38 123.0(6) . . ?
H48 C48 C43 119.9(3) . . ?
C63 C48 C43 120.2(5) . . ?
C63 C48 H48 119.9(3) . . ?
C25 C49 P1 117.9(4) . . ?
C32 C49 P1 124.0(4) . . ?
C32 C49 C25 118.1(5) . . ?
C78 C50 B57 122.6(5) . . ?
C79 C50 B57 123.8(5) . . ?
C79 C50 C78 113.5(5) . . ?
H51 C51 C32 118.2(3) . . ?
C52 C51 C32 123.6(5) . . ?
C52 C51 H51 118.2(3) . . ?
C67 C52 C51 117.2(5) . . ?
C77 C52 C51 121.9(5) . . ?
C77 C52 C67 120.8(6) . . ?
C47 C53 F10 121.1(6) . . ?
C73 C53 F10 119.2(5) . . ?
C73 C53 C47 119.7(6) . . ?
H54 C54 C26 119.9(3) . . ?
C55 C54 C26 120.2(5) . . ?
C55 C54 H54 119.9(3) . . ?
H55 C55 C54 119.5(3) . . ?
C63 C55 C54 120.9(5) . . ?
C63 C55 H55 119.5(3) . . ?
C66 C56 F34 120.4(6) . . ?
C74 C56 F34 120.2(6) . . ?
C74 C56 C66 119.4(5) . . ?
C38 B57 C30 121.9(5) . . ?
C50 B57 C30 122.6(5) . . ?
C50 B57 C38 115.4(5) . . ?
C65 C58 C19 119.4(5) . . ?
C9 C58 C19 123.7(5) . . ?
C9 C58 C65 116.8(5) . . ?
H59 C59 C36 118.1(3) . . ?
C64 C59 C36 123.8(5) . . ?
C64 C59 H59 118.1(3) . . ?
C37 C60 F3 119.7(4) . . ?
C74 C60 F3 114.6(5) . . ?
C74 C60 C37 125.7(5) . . ?
C35 B62 C23 116.2(4) . . ?
C37 B62 C23 107.4(4) . . ?
C37 B62 C35 112.0(4) . . ?
C44 B62 C23 114.9(4) . . ?
C44 B62 C35 97.8(4) . . ?
C44 B62 C37 108.3(4) . . ?
C55 C63 C48 119.4(5) . . ?
H63 C63 C48 120.3(3) . . ?
H63 C63 C55 120.3(3) . . ?
C69 C64 C59 116.4(5) . . ?
C11 C64 C59 121.8(5) . . ?
C11 C64 C69 121.9(5) . . ?
H65 C65 C58 118.5(3) . . ?
C71 C65 C58 123.0(6) . . ?
C71 C65 H65 118.5(3) . . ?
C56 C66 C24 118.7(5) . . ?
F15 C66 C24 121.4(6) . . ?
F15 C66 C56 119.9(5) . . ?
C52 C67 C25 122.5(5) . . ?
H67 C67 C25 118.8(3) . . ?
H67 C67 C52 118.8(3) . . ?
C38 C68 F4 120.2(5) . . ?
C46 C68 F4 116.4(5) . . ?
C46 C68 C38 123.3(6) . . ?
C64 C69 C45 124.2(5) . . ?
H69 C69 C45 117.9(3) . . ?
H69 C69 C64 117.9(3) . . ?
C71 C70 H70 118.6(3) . . ?
C72 C70 H70 118.6(3) . . ?
C72 C70 C71 122.8(5) . . ?
C70 C71 C65 117.8(5) . . ?
C10 C71 C65 120.7(6) . . ?
C10 C71 C70 121.4(6) . . ?
C70 C72 C19 118.9(5) . . ?
C7 C72 C19 125.1(5) . . ?
C7 C72 C70 115.9(5) . . ?
C46 C73 F16 121.9(6) . . ?
C53 C73 F16 118.9(6) . . ?
C53 C73 C46 119.1(5) . . ?
C56 C74 F13 120.5(5) . . ?
C60 C74 F13 120.5(5) . . ?
C60 C74 C56 118.9(5) . . ?
H77a C77 C52 109.5 . . ?
H77b C77 C52 109.5 . . ?
H77b C77 H77a 109.5 . . ?
H77c C77 C52 109.5 . . ?
H77c C77 H77a 109.5 . . ?
H77c C77 H77b 109.5 . . ?
C50 C78 F11 119.9(5) . . ?
C83 C78 F11 116.8(5) . . ?
C83 C78 C50 123.3(6) . . ?
C50 C79 F7 120.0(5) . . ?
C88 C79 F7 116.0(6) . . ?
C88 C79 C50 124.0(5) . . ?
C88 C81 C83 119.4(6) . . ?
F1 C81 C83 120.6(6) . . ?
F1 C81 C88 120.1(7) . . ?
H82a C82 Si2 109.5 . . ?
H82b C82 Si2 109.5 . . ?
H82b C82 H82a 109.5 . . ?
H82c C82 Si2 109.5 . . ?
H82c C82 H82a 109.5 . . ?
H82c C82 H82b 109.5 . . ?
C78 C83 F22 119.4(6) . . ?
C81 C83 F22 120.4(6) . . ?
C81 C83 C78 120.2(5) . . ?
H84a C84 Si2 109.5 . . ?
H84b C84 Si2 109.5 . . ?
H84b C84 H84a 109.5 . . ?
H84c C84 Si2 109.5 . . ?
H84c C84 H84a 109.5 . . ?
H84c C84 H84b 109.5 . . ?
H86a C86 Si2 109.5 . . ?
H86b C86 Si2 109.5 . . ?
H86b C86 H86a 109.5 . . ?
H86c C86 Si2 109.5 . . ?
H86c C86 H86a 109.5 . . ?
H86c C86 H86b 109.5 . . ?
C79 C88 F18 120.4(6) . . ?
C81 C88 F18 120.0(6) . . ?
C81 C88 C79 119.6(6) . . ?
H5a C5 C32 109.5 . . ?
H5b C5 C32 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C32 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 C36 109.5 . . ?
H6b C6 C36 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C36 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H7a C7 C72 109.5 . . ?
H7b C7 C72 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C72 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H8a C8 C45 109.5 . . ?
H8b C8 C45 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C45 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 C58 109.5 . . ?
H9b C9 C58 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C58 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 C71 109.5 . . ?
H10b C10 C71 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C71 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 C64 109.5 . . ?
H11b C11 C64 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C64 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
Cl2 C3 Cl1 114.8(5) . . ?
H3a C3 Cl1 108.6(5) . . ?
H3a C3 Cl2 108.6(6) . . ?
H3b C3 Cl1 108.6(5) . . ?
H3b C3 Cl2 108.6(6) . . ?
H3b C3 H3a 107.5 . . ?

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
P1 C19 C58 C65 -175.1(4) . . . . ?
P1 C19 C58 C9 4.7(5) . . . . ?
P1 C19 C72 C70 175.0(4) . . . . ?
P1 C19 C72 C7 -9.4(5) . . . . ?
P1 C20 C36 C59 -169.6(4) . . . . ?
P1 C20 C36 C6 13.7(5) . . . . ?
P1 C20 C45 C69 168.4(4) . . . . ?
P1 C20 C45 C8 -16.2(6) . . . . ?
P1 C33 C26 C43 -121.6(4) . . . . ?
P1 C33 C26 C54 58.7(5) . . . . ?
P1 C33 C35 B62 -158.2(3) . . . . ?
P1 C49 C25 C31 -1.6(5) . . . . ?
P1 C49 C25 C67 179.2(4) . . . . ?
P1 C49 C32 C51 -179.5(4) . . . . ?
P1 C49 C32 C5 3.1(5) . . . . ?
Si2 C30 C23 B62 111.2(4) . . . . ?
Si2 C30 B57 C38 104.9(4) . . . . ?
Si2 C30 B57 C50 -72.6(4) . . . . ?
F2 C24 C37 C60 179.7(5) . . . . ?
F2 C24 C37 B62 4.6(6) . . . . ?
F2 C24 C66 C56 178.8(5) . . . . ?
F2 C24 C66 F15 -0.5(5) . . . . ?
F3 C60 C37 C24 -177.0(5) . . . . ?
F3 C60 C37 B62 -1.7(6) . . . . ?
F3 C60 C74 F13 -3.4(5) . . . . ?
F3 C60 C74 C56 178.2(5) . . . . ?
F4 C68 C38 C47 -178.6(5) . . . . ?
F4 C68 C38 B57 3.2(6) . . . . ?
F4 C68 C46 F9 -2.1(5) . . . . ?
F4 C68 C46 C73 176.0(5) . . . . ?
F5 C42 C28 F17 -2.3(5) . . . . ?
F5 C42 C28 C40 176.0(4) . . . . ?
F5 C42 C44 C41 -175.4(5) . . . . ?
F5 C42 C44 B62 2.4(6) . . . . ?
F6 C41 C29 F14 0.1(5) . . . . ?
F6 C41 C29 C40 -179.9(4) . . . . ?
F6 C41 C44 C42 178.2(5) . . . . ?
F6 C41 C44 B62 0.2(6) . . . . ?
F7 C79 C50 B57 3.1(7) . . . . ?
F7 C79 C50 C78 179.2(5) . . . . ?
F7 C79 C88 F18 1.7(6) . . . . ?
F7 C79 C88 C81 -179.8(5) . . . . ?
F8 C47 C38 B57 -0.8(6) . . . . ?
F8 C47 C38 C68 -178.9(5) . . . . ?
F8 C47 C53 F10 -1.2(5) . . . . ?
F8 C47 C53 C73 176.9(5) . . . . ?
F9 C46 C68 C38 178.6(5) . . . . ?
F9 C46 C73 F16 0.3(6) . . . . ?
F9 C46 C73 C53 179.5(5) . . . . ?
F10 C53 C47 C38 176.1(5) . . . . ?
F10 C53 C73 F16 0.3(6) . . . . ?
F10 C53 C73 C46 -178.9(5) . . . . ?
F11 C78 C50 B57 -5.0(7) . . . . ?
F11 C78 C50 C79 178.9(5) . . . . ?
F11 C78 C83 F22 0.3(6) . . . . ?
F11 C78 C83 C81 -179.4(5) . . . . ?
F12 C40 C28 F17 0.3(6) . . . . ?
F12 C40 C28 C42 -178.0(5) . . . . ?
F12 C40 C29 F14 -0.8(6) . . . . ?
F12 C40 C29 C41 179.2(5) . . . . ?
F13 C74 C56 F34 2.4(6) . . . . ?
F13 C74 C56 C66 -179.4(5) . . . . ?
F13 C74 C60 C37 177.6(5) . . . . ?
F14 C29 C40 C28 -179.8(5) . . . . ?
F14 C29 C41 C44 -179.4(5) . . . . ?
F16 C73 C46 C68 -177.8(5) . . . . ?
F16 C73 C53 C47 -177.8(5) . . . . ?
F17 C28 C40 C29 179.3(5) . . . . ?
F17 C28 C42 C44 178.5(5) . . . . ?
F18 C88 C79 C50 180.0(5) . . . . ?
F18 C88 C81 C83 179.5(6) . . . . ?
F18 C88 C81 F1 -0.8(7) . . . . ?
C19 C58 C65 C71 0.6(6) . . . . ?
C19 C72 C70 C71 0.2(6) . . . . ?
C20 C36 C59 C64 -0.5(6) . . . . ?
C20 C45 C69 C64 2.1(6) . . . . ?
F22 C83 C78 C50 179.3(5) . . . . ?
F22 C83 C81 C88 -179.8(6) . . . . ?
F22 C83 C81 F1 0.4(7) . . . . ?
C23 C30 B57 C38 -27.4(5) . . . . ?
C23 C30 B57 C50 155.1(4) . . . . ?
C23 B62 C35 C33 -6.3(7) . . . . ?
C23 B62 C37 C24 88.4(5) . . . . ?
C23 B62 C37 C60 -86.1(5) . . . . ?
C23 B62 C44 C41 -163.6(4) . . . . ?
C23 B62 C44 C42 18.7(6) . . . . ?
C24 C37 C60 C74 2.0(6) . . . . ?
C24 C37 B62 C35 -142.9(5) . . . . ?
C24 C37 B62 C44 -36.1(5) . . . . ?
C24 C66 C56 F34 179.6(5) . . . . ?
C24 C66 C56 C74 1.3(7) . . . . ?
C25 C49 C32 C51 3.9(6) . . . . ?
C25 C49 C32 C5 -173.5(5) . . . . ?
C25 C67 C52 C51 3.5(6) . . . . ?
C25 C67 C52 C77 179.9(6) . . . . ?
C26 C33 C35 B62 20.6(7) . . . . ?
C26 C43 C48 C63 -0.7(6) . . . . ?
C26 C54 C55 C63 -0.1(6) . . . . ?
C28 C40 C29 C41 0.2(6) . . . . ?
C28 C42 C44 C41 3.7(6) . . . . ?
C28 C42 C44 B62 -178.5(5) . . . . ?
C29 C41 C44 C42 -2.4(6) . . . . ?
C29 C41 C44 B62 179.6(5) . . . . ?
C30 B57 C38 C47 -44.5(6) . . . . ?
C30 B57 C38 C68 133.6(5) . . . . ?
C30 B57 C50 C78 140.7(5) . . . . ?
C30 B57 C50 C79 -43.6(6) . . . . ?
C32 C51 C52 C67 -3.6(7) . . . . ?
C32 C51 C52 C77 180.0(6) . . . . ?
C33 C35 B62 C37 -130.2(6) . . . . ?
C33 C35 B62 C44 116.4(7) . . . . ?
F34 C56 C66 F15 -1.1(7) . . . . ?
F34 C56 C74 C60 -179.3(5) . . . . ?
C35 B62 C37 C60 42.6(5) . . . . ?
C35 B62 C44 C41 72.7(4) . . . . ?
C35 B62 C44 C42 -104.9(4) . . . . ?
C36 C59 C64 C69 -5.4(6) . . . . ?
C36 C59 C64 C11 176.0(5) . . . . ?
C37 C60 C74 C56 -0.8(6) . . . . ?
C37 B62 C44 C41 -43.6(5) . . . . ?
C37 B62 C44 C42 138.7(4) . . . . ?
C38 C47 C53 C73 -5.8(6) . . . . ?
C38 B57 C50 C78 -37.0(6) . . . . ?
C38 B57 C50 C79 138.7(5) . . . . ?
C38 C68 C46 C73 -3.3(6) . . . . ?
C43 C48 C63 C55 1.6(6) . . . . ?
C45 C69 C64 C59 4.6(6) . . . . ?
C45 C69 C64 C11 -176.8(5) . . . . ?
C46 C73 C53 C47 3.0(7) . . . . ?
C48 C63 C55 C54 -1.2(6) . . . . ?
C50 C78 C83 C81 -0.4(7) . . . . ?
C50 C79 C88 C81 -1.5(7) . . . . ?
C58 C65 C71 C70 -2.9(6) . . . . ?
C58 C65 C71 C10 179.2(6) . . . . ?
C65 C71 C70 C72 2.5(6) . . . . ?
C78 C83 C81 C88 -0.1(7) . . . . ?
C78 C83 C81 F1 -179.8(6) . . . . ?
C79 C88 C81 C83 1.0(7) . . . . ?
C79 C88 C81 F1 -179.3(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
