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

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

data_LC018
_database_code_depnum_ccdc_archive 'CCDC 1501226'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70.30 H47.78 B3 Br0.52 F30 N2 P'
_chemical_formula_weight         1595.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   33.417(2)
_cell_length_b                   15.8768(9)
_cell_length_c                   25.8861(17)
_cell_angle_alpha                90
_cell_angle_beta                 108.751(3)
_cell_angle_gamma                90
_cell_volume                     13004.9(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9736
_cell_measurement_theta_min      4.814
_cell_measurement_theta_max      54.396

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             6416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.498
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114745
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.033
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16151
_reflns_number_gt                12038
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+20.8419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16151
_refine_ls_number_parameters     1011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.27907(2) 0.47687(4) 0.13377(2) 0.03364(13) Uani 1 1 d . . . . .
N1 N 0.43140(4) 0.30689(9) 0.46705(6) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.47591(4) 0.20580(9) 0.46912(6) 0.0202(3) Uani 1 1 d . . . . .
B1 B 0.44767(6) 0.28344(12) 0.37868(8) 0.0202(4) Uani 1 1 d . . . . .
B2 B 0.55391(6) 0.19243(12) 0.46814(8) 0.0203(4) Uani 1 1 d . . . . .
B3 B 0.34994(6) 0.31811(12) 0.41889(8) 0.0189(4) Uani 1 1 d . . . . .
F1 F 0.55481(4) 0.22972(7) 0.35523(4) 0.0299(2) Uani 1 1 d . . . . .
F2 F 0.54292(4) 0.37736(9) 0.30560(5) 0.0422(3) Uani 1 1 d . . . . .
F3 F 0.53229(4) 0.51912(8) 0.35869(6) 0.0497(4) Uani 1 1 d . . . . .
F4 F 0.52881(4) 0.50686(7) 0.46239(6) 0.0468(3) Uani 1 1 d . . . . .
F5 F 0.53608(4) 0.35842(7) 0.51142(5) 0.0336(3) Uani 1 1 d . . . . .
F6 F 0.55761(4) 0.00256(7) 0.47058(5) 0.0325(3) Uani 1 1 d . . . . .
F7 F 0.61343(5) -0.09416(8) 0.44655(5) 0.0428(3) Uani 1 1 d . . . . .
F8 F 0.67932(5) -0.02552(9) 0.42048(6) 0.0566(4) Uani 1 1 d . . . . .
F9 F 0.68604(4) 0.14570(9) 0.41676(6) 0.0498(4) Uani 1 1 d . . . . .
F10 F 0.63012(4) 0.24388(7) 0.43691(5) 0.0349(3) Uani 1 1 d . . . . .
F11 F 0.62140(4) 0.31264(7) 0.52804(5) 0.0343(3) Uani 1 1 d . . . . .
F12 F 0.65993(4) 0.32275(8) 0.63380(5) 0.0411(3) Uani 1 1 d . . . . .
F13 F 0.63846(5) 0.21895(9) 0.70415(5) 0.0500(4) Uani 1 1 d . . . . .
F14 F 0.57614(4) 0.10154(8) 0.66378(5) 0.0390(3) Uani 1 1 d . . . . .
F15 F 0.53915(3) 0.08426(7) 0.55796(5) 0.0285(2) Uani 1 1 d . . . . .
F16 F 0.37974(3) 0.14218(7) 0.45128(4) 0.0281(2) Uani 1 1 d . . . . .
F17 F 0.38831(4) 0.01954(7) 0.38827(5) 0.0331(3) Uani 1 1 d . . . . .
F18 F 0.36893(4) 0.04227(7) 0.27823(5) 0.0343(3) Uani 1 1 d . . . . .
F19 F 0.34420(4) 0.19814(7) 0.23538(4) 0.0336(3) Uani 1 1 d . . . . .
F20 F 0.33796(3) 0.32478(6) 0.29848(4) 0.0258(2) Uani 1 1 d . . . . .
F21 F 0.28858(4) 0.18056(7) 0.41121(4) 0.0310(2) Uani 1 1 d . . . . .
F22 F 0.25968(4) 0.12081(7) 0.48698(5) 0.0354(3) Uani 1 1 d . . . . .
F23 F 0.28639(4) 0.18647(8) 0.59012(5) 0.0384(3) Uani 1 1 d . . . . .
F24 F 0.34444(5) 0.31210(9) 0.61349(5) 0.0469(3) Uani 1 1 d . . . . .
F25 F 0.37468(4) 0.37412(7) 0.53968(4) 0.0299(2) Uani 1 1 d . . . . .
F26 F 0.26932(3) 0.28670(7) 0.32216(5) 0.0307(2) Uani 1 1 d . . . . .
F27 F 0.20663(4) 0.39228(9) 0.28283(5) 0.0427(3) Uani 1 1 d . . . . .
F28 F 0.20754(4) 0.54842(9) 0.32691(6) 0.0497(4) Uani 1 1 d . . . . .
F29 F 0.27446(4) 0.59323(8) 0.41580(6) 0.0472(3) Uani 1 1 d . . . . .
F30 F 0.33807(4) 0.48880(7) 0.45688(5) 0.0333(3) Uani 1 1 d . . . . .
C1 C 0.45167(5) 0.26549(11) 0.43773(7) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.44311(6) 0.27271(12) 0.51847(7) 0.0253(4) Uani 1 1 d . . . . .
H2A H 0.4335 0.2898 0.5476 0.030 Uiso 1 1 calc R U . . .
C3 C 0.47105(6) 0.20982(12) 0.51989(8) 0.0260(4) Uani 1 1 d . . . . .
H3A H 0.4847 0.1750 0.5503 0.031 Uiso 1 1 calc R U . . .
C4 C 0.50367(5) 0.15171(11) 0.44832(7) 0.0199(3) Uani 1 1 d . . . . .
H4A H 0.5048 0.0944 0.4647 0.024 Uiso 1 1 calc R U . . .
C5 C 0.48508(5) 0.14348(11) 0.38651(7) 0.0210(3) Uani 1 1 d . . . . .
C6 C 0.49136(6) 0.06799(12) 0.36217(8) 0.0269(4) Uani 1 1 d . . . . .
H6A H 0.5053 0.0223 0.3845 0.032 Uiso 1 1 calc R U . . .
C7 C 0.47751(7) 0.05906(13) 0.30585(9) 0.0324(4) Uani 1 1 d . . . . .
H7A H 0.4817 0.0070 0.2903 0.039 Uiso 1 1 calc R U . . .
C8 C 0.45768(6) 0.12444(13) 0.27195(8) 0.0308(4) Uani 1 1 d . . . . .
H8A H 0.4492 0.1182 0.2334 0.037 Uiso 1 1 calc R U . . .
C9 C 0.45037(6) 0.19874(12) 0.29496(8) 0.0255(4) Uani 1 1 d . . . . .
H9A H 0.4365 0.2436 0.2719 0.031 Uiso 1 1 calc R U . . .
C10 C 0.46297(5) 0.20959(11) 0.35191(7) 0.0211(3) Uani 1 1 d . . . . .
C11 C 0.39776(5) 0.36874(11) 0.44022(7) 0.0201(3) Uani 1 1 d . . . . .
H11A H 0.3968 0.4120 0.4679 0.024 Uiso 1 1 calc R U . . .
C12 C 0.40884(5) 0.41309(11) 0.39435(7) 0.0210(3) Uani 1 1 d . . . . .
C13 C 0.42890(5) 0.37150(11) 0.36070(7) 0.0208(3) Uani 1 1 d . . . . .
C14 C 0.43676(6) 0.41667(12) 0.31832(8) 0.0250(4) Uani 1 1 d . . . . .
H14A H 0.4493 0.3887 0.2950 0.030 Uiso 1 1 calc R U . . .
C15 C 0.42657(6) 0.50095(13) 0.30995(8) 0.0312(4) Uani 1 1 d . . . . .
H15A H 0.4326 0.5310 0.2816 0.037 Uiso 1 1 calc R U . . .
C16 C 0.40754(7) 0.54103(12) 0.34334(9) 0.0345(5) Uani 1 1 d . . . . .
H16A H 0.4007 0.5991 0.3379 0.041 Uiso 1 1 calc R U . . .
C17 C 0.39821(6) 0.49801(12) 0.38465(8) 0.0284(4) Uani 1 1 d . . . . .
H17A H 0.3845 0.5265 0.4065 0.034 Uiso 1 1 calc R U . . .
C18 C 0.54822(5) 0.28515(11) 0.43763(8) 0.0220(4) Uani 1 1 d . . . . .
C19 C 0.54852(6) 0.29612(12) 0.38431(8) 0.0248(4) Uani 1 1 d . . . . .
C20 C 0.54302(6) 0.37264(13) 0.35767(9) 0.0305(4) Uani 1 1 d . . . . .
C21 C 0.53704(6) 0.44420(12) 0.38394(9) 0.0333(5) Uani 1 1 d . . . . .
C22 C 0.53539(6) 0.43798(12) 0.43615(9) 0.0321(4) Uani 1 1 d . . . . .
C23 C 0.53993(6) 0.35934(12) 0.46095(8) 0.0261(4) Uani 1 1 d . . . . .
C24 C 0.58803(6) 0.13009(12) 0.45167(7) 0.0237(4) Uani 1 1 d . . . . .
C25 C 0.58778(6) 0.04257(12) 0.45508(8) 0.0269(4) Uani 1 1 d . . . . .
C26 C 0.61703(7) -0.00991(13) 0.44397(8) 0.0326(4) Uani 1 1 d . . . . .
C27 C 0.65008(7) 0.02436(14) 0.43038(9) 0.0368(5) Uani 1 1 d . . . . .
C28 C 0.65331(6) 0.11024(14) 0.42832(9) 0.0347(5) Uani 1 1 d . . . . .
C29 C 0.62296(6) 0.16059(12) 0.43903(8) 0.0280(4) Uani 1 1 d . . . . .
C30 C 0.57593(6) 0.20021(11) 0.53546(8) 0.0232(4) Uani 1 1 d . . . . .
C31 C 0.60835(6) 0.25795(12) 0.55920(8) 0.0266(4) Uani 1 1 d . . . . .
C32 C 0.62916(6) 0.26470(13) 0.61445(9) 0.0314(4) Uani 1 1 d . . . . .
C33 C 0.61854(7) 0.21207(13) 0.65017(8) 0.0337(5) Uani 1 1 d . . . . .
C34 C 0.58763(6) 0.15292(12) 0.62979(8) 0.0297(4) Uani 1 1 d . . . . .
C35 C 0.56809(6) 0.14704(11) 0.57389(8) 0.0244(4) Uani 1 1 d . . . . .
C36 C 0.35589(5) 0.24125(11) 0.37869(7) 0.0194(3) Uani 1 1 d . . . . .
C37 C 0.37001(5) 0.16071(11) 0.39774(7) 0.0209(3) Uani 1 1 d . . . . .
C38 C 0.37500(6) 0.09483(11) 0.36550(8) 0.0232(4) Uani 1 1 d . . . . .
C39 C 0.36550(6) 0.10566(11) 0.31037(8) 0.0244(4) Uani 1 1 d . . . . .
C40 C 0.35267(6) 0.18442(12) 0.28897(7) 0.0233(4) Uani 1 1 d . . . . .
C41 C 0.34929(5) 0.24929(11) 0.32311(7) 0.0206(3) Uani 1 1 d . . . . .
C42 C 0.33508(5) 0.27949(11) 0.47009(7) 0.0206(3) Uani 1 1 d . . . . .
C43 C 0.30477(6) 0.21573(11) 0.46104(7) 0.0229(4) Uani 1 1 d . . . . .
C44 C 0.28867(6) 0.18302(11) 0.49999(8) 0.0254(4) Uani 1 1 d . . . . .
C45 C 0.30213(6) 0.21509(12) 0.55171(8) 0.0274(4) Uani 1 1 d . . . . .
C46 C 0.33111(6) 0.27857(12) 0.56300(8) 0.0278(4) Uani 1 1 d . . . . .
C47 C 0.34666(6) 0.30955(11) 0.52309(8) 0.0238(4) Uani 1 1 d . . . . .
C48 C 0.31007(5) 0.38335(11) 0.38959(7) 0.0215(3) Uani 1 1 d . . . . .
C49 C 0.27386(6) 0.36294(12) 0.34644(8) 0.0247(4) Uani 1 1 d . . . . .
C50 C 0.23976(6) 0.41679(13) 0.32531(8) 0.0294(4) Uani 1 1 d . . . . .
C51 C 0.24000(6) 0.49521(14) 0.34767(9) 0.0338(5) Uani 1 1 d . . . . .
C52 C 0.27383(7) 0.51792(13) 0.39168(9) 0.0322(4) Uani 1 1 d . . . . .
C53 C 0.30721(6) 0.46229(12) 0.41165(8) 0.0261(4) Uani 1 1 d . . . . .
C54 C 0.28018(6) 0.53477(13) 0.19730(9) 0.0328(4) Uani 1 1 d . . . . .
C55 C 0.30366(7) 0.48322(16) 0.24793(9) 0.0398(5) Uani 1 1 d . . . . .
H55A H 0.2895 0.4288 0.2466 0.060 Uiso 1 1 calc R U . . .
H55B H 0.3329 0.4740 0.2489 0.060 Uiso 1 1 calc R U . . .
H55C H 0.3036 0.5139 0.2808 0.060 Uiso 1 1 calc R U . . .
C56 C 0.30152(8) 0.62077(14) 0.19806(11) 0.0421(5) Uani 1 1 d . . . . .
H56A H 0.2860 0.6527 0.1653 0.063 Uiso 1 1 calc R U . . .
H56B H 0.3014 0.6522 0.2306 0.063 Uiso 1 1 calc R U . . .
H56C H 0.3307 0.6123 0.1987 0.063 Uiso 1 1 calc R U . . .
C57 C 0.23531(7) 0.55330(16) 0.19860(10) 0.0425(6) Uani 1 1 d . . . . .
H57A H 0.2199 0.5863 0.1664 0.064 Uiso 1 1 calc R U . . .
H57B H 0.2204 0.5001 0.1986 0.064 Uiso 1 1 calc R U . . .
H57C H 0.2370 0.5853 0.2316 0.064 Uiso 1 1 calc R U . . .
C58 C 0.23609(8) 0.39731(19) 0.11001(12) 0.0547(7) Uani 1 1 d . . . . .
C59 C 0.23613(9) 0.3366(2) 0.15672(15) 0.0672(9) Uani 1 1 d . . . . .
H59A H 0.2331 0.3690 0.1875 0.101 Uiso 1 1 calc R U . . .
H59B H 0.2125 0.2971 0.1437 0.101 Uiso 1 1 calc R U . . .
H59C H 0.2628 0.3052 0.1685 0.101 Uiso 1 1 calc R U . . .
C60 C 0.19329(9) 0.4441(2) 0.08834(15) 0.0754(10) Uani 1 1 d . . . . .
H60A H 0.1888 0.4775 0.1178 0.113 Uiso 1 1 calc R U . . .
H60B H 0.1936 0.4815 0.0584 0.113 Uiso 1 1 calc R U . . .
H60C H 0.1704 0.4030 0.0751 0.113 Uiso 1 1 calc R U . . .
C61 C 0.24078(10) 0.3468(2) 0.06159(14) 0.0775(10) Uani 1 1 d . . . . .
H61A H 0.2407 0.3855 0.0321 0.116 Uiso 1 1 calc R U . . .
H61B H 0.2674 0.3154 0.0733 0.116 Uiso 1 1 calc R U . . .
H61C H 0.2171 0.3073 0.0485 0.116 Uiso 1 1 calc R U . . .
C62 C 0.33177(7) 0.43821(14) 0.13233(9) 0.0355(5) Uani 1 1 d . . . . .
C63 C 0.34231(7) 0.35157(14) 0.15990(10) 0.0399(5) Uani 1 1 d . . . . .
H63A H 0.3202 0.3112 0.1413 0.060 Uiso 1 1 calc R U . . .
H63B H 0.3695 0.3321 0.1577 0.060 Uiso 1 1 calc R U . . .
H63C H 0.3439 0.3562 0.1983 0.060 Uiso 1 1 calc R U . . .
C64 C 0.36665(7) 0.50023(15) 0.16193(11) 0.0440(6) Uani 1 1 d . . . . .
H64A H 0.3603 0.5558 0.1447 0.066 Uiso 1 1 calc R U . . .
H64B H 0.3682 0.5043 0.2003 0.066 Uiso 1 1 calc R U . . .
H64C H 0.3938 0.4803 0.1597 0.066 Uiso 1 1 calc R U . . .
C65 C 0.33098(9) 0.43471(18) 0.07257(11) 0.0530(7) Uani 1 1 d . . . . .
H65A H 0.3089 0.3955 0.0521 0.080 Uiso 1 1 calc R U . . .
H65B H 0.3250 0.4910 0.0563 0.080 Uiso 1 1 calc R U . . .
H65C H 0.3585 0.4155 0.0712 0.080 Uiso 1 1 calc R U . . .
H1 H 0.2690(10) 0.535(2) 0.0956(13) 0.080 Uiso 1 1 d . U . . .
Br1 Br 0.48725(3) -0.29427(4) 0.33882(3) 0.0513(3) Uani 0.5255(18) 1 d . . P A
1
C66 C 0.52984(12) -0.2290(2) 0.32514(15) 0.0496(16) Uani 0.5255(18) 1 d G . P A
1
C67 C 0.52882(12) -0.1418(2) 0.32918(15) 0.0413(10) Uani 0.5255(18) 1 d G . P A
1
H67A H 0.5071 -0.1154 0.3396 0.050 Uiso 0.5255(18) 1 calc R U P A 1
C68 C 0.55962(17) -0.0932(2) 0.3179(2) 0.065(3) Uani 0.5255(18) 1 d G . P A 1
H68A H 0.5589 -0.0336 0.3207 0.078 Uiso 0.5255(18) 1 calc R U P A 1
C69 C 0.59143(14) -0.1318(4) 0.3027(2) 0.127(8) Uani 0.5255(18) 1 d G . P A 1
H69A H 0.6125 -0.0985 0.2950 0.152 Uiso 0.5255(18) 1 calc R U P A 1
C70 C 0.59245(13) -0.2190(4) 0.29863(19) 0.090(3) Uani 0.5255(18) 1 d G . P A 1
H70A H 0.6142 -0.2454 0.2882 0.108 Uiso 0.5255(18) 1 calc R U P A 1
C71 C 0.56165(17) -0.2676(3) 0.30987(16) 0.077(2) Uani 0.5255(18) 1 d G . P A 1
H71A H 0.5623 -0.3272 0.3071 0.092 Uiso 0.5255(18) 1 calc R U P A 1
C72 C 0.5046(3) -0.2898(5) 0.3314(3) 0.0375(18) Uani 0.429(6) 1 d . . P B 2
H72A H 0.4760 -0.3026 0.3318 0.056 Uiso 0.429(6) 1 calc R U P B 2
H72B H 0.5095 -0.3185 0.3004 0.056 Uiso 0.429(6) 1 calc R U P B 2
H72C H 0.5253 -0.3093 0.3654 0.056 Uiso 0.429(6) 1 calc R U P B 2
C73 C 0.5088(3) -0.2017(6) 0.3262(3) 0.073(2) Uani 0.429(6) 1 d . . P B 2
H73A H 0.5050 -0.1705 0.3573 0.087 Uiso 0.429(6) 1 calc R U P B 2
H73B H 0.4890 -0.1798 0.2916 0.087 Uiso 0.429(6) 1 calc R U P B 2
C74 C 0.5519(3) -0.1990(6) 0.3265(3) 0.071(3) Uani 0.429(6) 1 d . . P B 2
H74A H 0.5553 -0.2439 0.3017 0.086 Uiso 0.429(6) 1 calc R U P B 2
H74B H 0.5701 -0.2141 0.3637 0.086 Uiso 0.429(6) 1 calc R U P B 2
C75 C 0.5692(5) -0.1167(9) 0.3103(5) 0.097(5) Uani 0.429(6) 1 d . . P B 2
H75A H 0.5510 -0.1023 0.2730 0.116 Uiso 0.429(6) 1 calc R U P B 2
H75B H 0.5651 -0.0719 0.3347 0.116 Uiso 0.429(6) 1 calc R U P B 2
C76 C 0.6107(3) -0.1112(8) 0.3108(4) 0.083(3) Uani 0.429(6) 1 d . . P B 2
H76A H 0.6160 -0.0545 0.2994 0.125 Uiso 0.429(6) 1 calc R U P B 2
H76B H 0.6298 -0.1222 0.3477 0.125 Uiso 0.429(6) 1 calc R U P B 2
H76C H 0.6156 -0.1528 0.2856 0.125 Uiso 0.429(6) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C58 1.862(3) . ?
P1 C54 1.874(2) . ?
P1 C62 1.876(2) . ?
P1 H1 1.31(3) . ?
N1 C1 1.341(2) . ?
N1 C2 1.373(2) . ?
N1 C11 1.486(2) . ?
N2 C1 1.338(2) . ?
N2 C3 1.377(2) . ?
N2 C4 1.486(2) . ?
B1 C1 1.518(3) . ?
B1 C10 1.531(3) . ?
B1 C13 1.542(3) . ?
B2 C18 1.653(3) . ?
B2 C30 1.664(3) . ?
B2 C24 1.666(3) . ?
B2 C4 1.716(3) . ?
B3 C36 1.657(3) . ?
B3 C48 1.665(2) . ?
B3 C42 1.674(3) . ?
B3 C11 1.714(3) . ?
F1 C19 1.351(2) . ?
F2 C20 1.349(2) . ?
F3 C21 1.342(2) . ?
F4 C22 1.342(2) . ?
F5 C23 1.353(2) . ?
F6 C25 1.357(2) . ?
F7 C26 1.347(2) . ?
F8 C27 1.345(2) . ?
F9 C28 1.347(2) . ?
F10 C29 1.348(2) . ?
F11 C31 1.349(2) . ?
F12 C32 1.351(2) . ?
F13 C33 1.345(2) . ?
F14 C34 1.343(2) . ?
F15 C35 1.357(2) . ?
F16 C37 1.350(2) . ?
F17 C38 1.344(2) . ?
F18 C39 1.334(2) . ?
F19 C40 1.341(2) . ?
F20 C41 1.353(2) . ?
F21 C43 1.349(2) . ?
F22 C44 1.348(2) . ?
F23 C45 1.344(2) . ?
F24 C46 1.347(2) . ?
F25 C47 1.362(2) . ?
F26 C49 1.350(2) . ?
F27 C50 1.343(2) . ?
F28 C51 1.343(2) . ?
F29 C52 1.346(2) . ?
F30 C53 1.355(2) . ?
C2 C3 1.359(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.524(2) . ?
C4 H4A 1.0000 . ?
C5 C6 1.401(2) . ?
C5 C10 1.423(3) . ?
C6 C7 1.388(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.378(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.407(3) . ?
C9 H9A 0.9500 . ?
C11 C12 1.525(2) . ?
C11 H11A 1.0000 . ?
C12 C17 1.396(3) . ?
C12 C13 1.421(2) . ?
C13 C14 1.404(2) . ?
C14 C15 1.380(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.391(3) . ?
C18 C19 1.394(3) . ?
C19 C20 1.380(3) . ?
C20 C21 1.371(3) . ?
C21 C22 1.374(3) . ?
C22 C23 1.390(3) . ?
C24 C25 1.393(3) . ?
C24 C29 1.396(3) . ?
C25 C26 1.383(3) . ?
C26 C27 1.375(3) . ?
C27 C28 1.370(3) . ?
C28 C29 1.387(3) . ?
C30 C35 1.392(3) . ?
C30 C31 1.401(3) . ?
C31 C32 1.379(3) . ?
C32 C33 1.375(3) . ?
C33 C34 1.370(3) . ?
C34 C35 1.386(3) . ?
C36 C41 1.390(2) . ?
C36 C37 1.397(2) . ?
C37 C38 1.381(2) . ?
C38 C39 1.370(3) . ?
C39 C40 1.379(3) . ?
C40 C41 1.385(2) . ?
C42 C47 1.385(3) . ?
C42 C43 1.397(3) . ?
C43 C44 1.387(3) . ?
C44 C45 1.366(3) . ?
C45 C46 1.363(3) . ?
C46 C47 1.387(3) . ?
C48 C53 1.393(3) . ?
C48 C49 1.396(3) . ?
C49 C50 1.389(3) . ?
C50 C51 1.372(3) . ?
C51 C52 1.370(3) . ?
C52 C53 1.386(3) . ?
C54 C55 1.530(3) . ?
C54 C56 1.538(3) . ?
C54 C57 1.539(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C61 1.538(4) . ?
C58 C59 1.546(4) . ?
C58 C60 1.548(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64 1.530(3) . ?
C62 C63 1.538(3) . ?
C62 C65 1.540(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
Br1 C66 1.884(4) . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 C68 1.3900 . ?
C67 H67A 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68A 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69A 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70A 0.9500 . ?
C71 H71A 0.9500 . ?
C72 C73 1.418(11) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.436(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.541(14) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.385(18) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 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
C58 P1 C54 114.71(12) . . ?
C58 P1 C62 113.61(12) . . ?
C54 P1 C62 115.09(10) . . ?
C58 P1 H1 104.1(14) . . ?
C54 P1 H1 104.2(14) . . ?
C62 P1 H1 103.2(14) . . ?
C1 N1 C2 108.47(14) . . ?
C1 N1 C11 120.22(14) . . ?
C2 N1 C11 130.64(14) . . ?
C1 N2 C3 108.22(14) . . ?
C1 N2 C4 121.04(14) . . ?
C3 N2 C4 130.67(15) . . ?
C1 B1 C10 112.20(15) . . ?
C1 B1 C13 111.70(15) . . ?
C10 B1 C13 136.10(17) . . ?
C18 B2 C30 112.25(14) . . ?
C18 B2 C24 112.95(14) . . ?
C30 B2 C24 101.74(13) . . ?
C18 B2 C4 103.98(13) . . ?
C30 B2 C4 113.69(14) . . ?
C24 B2 C4 112.58(14) . . ?
C36 B3 C48 114.33(14) . . ?
C36 B3 C42 110.71(14) . . ?
C48 B3 C42 101.02(13) . . ?
C36 B3 C11 105.07(13) . . ?
C48 B3 C11 112.43(14) . . ?
C42 B3 C11 113.57(14) . . ?
N2 C1 N1 108.71(15) . . ?
N2 C1 B1 125.77(15) . . ?
N1 C1 B1 125.53(15) . . ?
C3 C2 N1 107.21(16) . . ?
C3 C2 H2A 126.4 . . ?
N1 C2 H2A 126.4 . . ?
C2 C3 N2 107.40(16) . . ?
C2 C3 H3A 126.3 . . ?
N2 C3 H3A 126.3 . . ?
N2 C4 C5 109.78(13) . . ?
N2 C4 B2 109.78(13) . . ?
C5 C4 B2 112.06(13) . . ?
N2 C4 H4A 108.4 . . ?
C5 C4 H4A 108.4 . . ?
B2 C4 H4A 108.4 . . ?
C6 C5 C10 118.06(16) . . ?
C6 C5 C4 118.42(16) . . ?
C10 C5 C4 123.48(15) . . ?
C7 C6 C5 120.83(18) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C8 C7 C6 121.32(18) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C9 C8 C7 118.92(18) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C10 121.49(18) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C5 119.28(16) . . ?
C9 C10 B1 122.46(16) . . ?
C5 C10 B1 117.47(15) . . ?
N1 C11 C12 109.42(13) . . ?
N1 C11 B3 109.12(13) . . ?
C12 C11 B3 113.59(14) . . ?
N1 C11 H11A 108.2 . . ?
C12 C11 H11A 108.2 . . ?
B3 C11 H11A 108.2 . . ?
C17 C12 C13 118.76(17) . . ?
C17 C12 C11 118.33(16) . . ?
C13 C12 C11 122.90(15) . . ?
C14 C13 C12 119.02(16) . . ?
C14 C13 B1 122.60(16) . . ?
C12 C13 B1 117.56(15) . . ?
C15 C14 C13 121.26(18) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 119.22(18) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C15 C16 C17 121.22(18) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C16 C17 C12 120.49(18) . . ?
C16 C17 H17A 119.8 . . ?
C12 C17 H17A 119.8 . . ?
C23 C18 C19 112.92(16) . . ?
C23 C18 B2 123.72(16) . . ?
C19 C18 B2 123.24(16) . . ?
F1 C19 C20 115.36(17) . . ?
F1 C19 C18 120.41(16) . . ?
C20 C19 C18 124.23(18) . . ?
F2 C20 C21 119.70(18) . . ?
F2 C20 C19 120.37(19) . . ?
C21 C20 C19 119.92(19) . . ?
F3 C21 C20 120.4(2) . . ?
F3 C21 C22 120.5(2) . . ?
C20 C21 C22 119.11(18) . . ?
F4 C22 C21 120.27(18) . . ?
F4 C22 C23 120.6(2) . . ?
C21 C22 C23 119.08(19) . . ?
F5 C23 C22 115.18(17) . . ?
F5 C23 C18 120.24(16) . . ?
C22 C23 C18 124.58(19) . . ?
C25 C24 C29 112.55(16) . . ?
C25 C24 B2 123.93(16) . . ?
C29 C24 B2 123.14(16) . . ?
F6 C25 C26 114.92(17) . . ?
F6 C25 C24 120.41(16) . . ?
C26 C25 C24 124.67(19) . . ?
F7 C26 C27 119.85(18) . . ?
F7 C26 C25 120.52(19) . . ?
C27 C26 C25 119.63(19) . . ?
F8 C27 C28 120.5(2) . . ?
F8 C27 C26 120.6(2) . . ?
C28 C27 C26 118.93(18) . . ?
F9 C28 C27 120.29(18) . . ?
F9 C28 C29 120.1(2) . . ?
C27 C28 C29 119.59(19) . . ?
F10 C29 C28 113.98(17) . . ?
F10 C29 C24 121.49(16) . . ?
C28 C29 C24 124.53(19) . . ?
C35 C30 C31 112.32(17) . . ?
C35 C30 B2 125.58(16) . . ?
C31 C30 B2 121.81(16) . . ?
F11 C31 C32 114.69(17) . . ?
F11 C31 C30 120.78(17) . . ?
C32 C31 C30 124.53(18) . . ?
F12 C32 C33 119.68(19) . . ?
F12 C32 C31 120.50(19) . . ?
C33 C32 C31 119.81(19) . . ?
F13 C33 C34 121.1(2) . . ?
F13 C33 C32 120.0(2) . . ?
C34 C33 C32 118.89(19) . . ?
F14 C34 C33 120.19(18) . . ?
F14 C34 C35 120.32(19) . . ?
C33 C34 C35 119.48(18) . . ?
F15 C35 C34 114.66(16) . . ?
F15 C35 C30 120.49(16) . . ?
C34 C35 C30 124.84(18) . . ?
C41 C36 C37 111.88(15) . . ?
C41 C36 B3 124.87(15) . . ?
C37 C36 B3 123.21(15) . . ?
F16 C37 C38 114.78(15) . . ?
F16 C37 C36 120.29(15) . . ?
C38 C37 C36 124.94(16) . . ?
F17 C38 C39 120.13(16) . . ?
F17 C38 C37 119.73(16) . . ?
C39 C38 C37 120.12(16) . . ?
F18 C39 C38 121.17(17) . . ?
F18 C39 C40 120.76(17) . . ?
C38 C39 C40 118.07(16) . . ?
F19 C40 C39 119.85(16) . . ?
F19 C40 C41 120.37(16) . . ?
C39 C40 C41 119.76(17) . . ?
F20 C41 C40 115.21(15) . . ?
F20 C41 C36 119.75(15) . . ?
C40 C41 C36 125.03(16) . . ?
C47 C42 C43 111.86(16) . . ?
C47 C42 B3 126.77(16) . . ?
C43 C42 B3 121.06(15) . . ?
F21 C43 C44 114.20(16) . . ?
F21 C43 C42 120.44(16) . . ?
C44 C43 C42 125.36(17) . . ?
F22 C44 C45 120.09(17) . . ?
F22 C44 C43 120.54(17) . . ?
C45 C44 C43 119.36(17) . . ?
F23 C45 C46 120.76(18) . . ?
F23 C45 C44 120.99(18) . . ?
C46 C45 C44 118.23(17) . . ?
F24 C46 C45 119.39(17) . . ?
F24 C46 C47 119.74(18) . . ?
C45 C46 C47 120.87(17) . . ?
F25 C47 C42 121.11(16) . . ?
F25 C47 C46 114.60(16) . . ?
C42 C47 C46 124.28(17) . . ?
C53 C48 C49 112.39(16) . . ?
C53 C48 B3 121.54(16) . . ?
C49 C48 B3 125.52(16) . . ?
F26 C49 C50 114.43(17) . . ?
F26 C49 C48 121.32(16) . . ?
C50 C49 C48 124.25(18) . . ?
F27 C50 C51 119.99(17) . . ?
F27 C50 C49 120.01(19) . . ?
C51 C50 C49 120.00(19) . . ?
F28 C51 C52 120.8(2) . . ?
F28 C51 C50 120.5(2) . . ?
C52 C51 C50 118.74(18) . . ?
F29 C52 C51 120.33(18) . . ?
F29 C52 C53 120.2(2) . . ?
C51 C52 C53 119.50(19) . . ?
F30 C53 C52 114.97(17) . . ?
F30 C53 C48 120.02(16) . . ?
C52 C53 C48 124.99(19) . . ?
C55 C54 C56 110.84(19) . . ?
C55 C54 C57 108.57(17) . . ?
C56 C54 C57 106.33(18) . . ?
C55 C54 P1 110.45(15) . . ?
C56 C54 P1 108.96(14) . . ?
C57 C54 P1 111.63(16) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C61 C58 C59 109.7(3) . . ?
C61 C58 C60 106.2(3) . . ?
C59 C58 C60 110.6(3) . . ?
C61 C58 P1 110.7(2) . . ?
C59 C58 P1 111.0(2) . . ?
C60 C58 P1 108.6(2) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64 C62 C63 108.62(19) . . ?
C64 C62 C65 106.9(2) . . ?
C63 C62 C65 111.19(19) . . ?
C64 C62 P1 110.37(15) . . ?
C63 C62 P1 111.09(14) . . ?
C65 C62 P1 108.59(16) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C71 120.0 . . ?
C67 C66 Br1 119.7(3) . . ?
C71 C66 Br1 120.3(3) . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67A 120.0 . . ?
C66 C67 H67A 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68A 120.0 . . ?
C67 C68 H68A 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C70 C69 H69A 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70A 120.0 . . ?
C69 C70 H70A 120.0 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 H71A 120.0 . . ?
C66 C71 H71A 120.0 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C72 C73 C74 99.2(8) . . ?
C72 C73 H73A 111.9 . . ?
C74 C73 H73A 111.9 . . ?
C72 C73 H73B 111.9 . . ?
C74 C73 H73B 111.9 . . ?
H73A C73 H73B 109.6 . . ?
C73 C74 C75 119.2(10) . . ?
C73 C74 H74A 107.5 . . ?
C75 C74 H74A 107.5 . . ?
C73 C74 H74B 107.5 . . ?
C75 C74 H74B 107.5 . . ?
H74A C74 H74B 107.0 . . ?
C76 C75 C74 121.0(13) . . ?
C76 C75 H75A 107.1 . . ?
C74 C75 H75A 107.1 . . ?
C76 C75 H75B 107.1 . . ?
C74 C75 H75B 107.1 . . ?
H75A C75 H75B 106.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

_refine_diff_density_max         0.511
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_aj016_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1971664'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;
_audit_creation_date             2019-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B C24 F20, C24 H23 B N3'
_chemical_formula_sum            'C48 H23 B2 F20 N3'
_chemical_formula_weight         1043.31
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.1220(5)
_cell_length_b                   14.2342(6)
_cell_length_c                   15.0759(6)
_cell_angle_alpha                114.156(2)
_cell_angle_beta                 90.165(2)
_cell_angle_gamma                100.617(3)
_cell_volume                     2132.26(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8909
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.51
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0627 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.9647.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       SHARD
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.7192
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.174
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5748
_reflns_number_total             9426
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         9426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      0.995
_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)+(0.0569P)²+0.5627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C14(H14), C10(H10), C23(H23A), C21(H21), C15(H15), C16(H16),
 C20(H20), C17(H17), C19(H19), C2(H2), C3(H3), C8(H8), C9(H9), C6(H6), C7(H7)
;
_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
F11 F 0.70648(12) 0.54391(10) 0.42403(9) 0.0240(3) Uani 1 1 d . . . . .
F1 F 0.60044(13) 0.67560(11) 0.35326(9) 0.0267(3) Uani 1 1 d . . . . .
F6 F 0.77683(13) 0.65021(10) 0.63013(9) 0.0277(3) Uani 1 1 d . . . . .
F10 F 0.91260(13) 1.00296(10) 0.66976(9) 0.0265(3) Uani 1 1 d . . . . .
F5 F 0.59552(12) 0.77436(11) 0.69397(9) 0.0285(3) Uani 1 1 d . . . . .
F12 F 0.86517(13) 0.43118(10) 0.32453(10) 0.0274(3) Uani 1 1 d . . . . .
F15 F 1.00228(13) 0.85619(10) 0.48822(10) 0.0287(3) Uani 1 1 d . . . . .
F20 F 0.65148(13) 0.95944(11) 0.65410(9) 0.0288(3) Uani 1 1 d . . . . .
F4 F 0.35775(13) 0.70097(12) 0.67086(10) 0.0318(4) Uani 1 1 d . . . . .
F13 F 1.08886(13) 0.52544(11) 0.29803(10) 0.0292(3) Uani 1 1 d . . . . .
F2 F 0.35838(13) 0.60427(12) 0.33203(9) 0.0324(4) Uani 1 1 d . . . . .
F9 F 1.03837(14) 1.04561(11) 0.83534(10) 0.0335(4) Uani 1 1 d . . . . .
F14 F 1.15504(13) 0.73956(11) 0.37974(10) 0.0320(4) Uani 1 1 d . . . . .
F16 F 0.81802(15) 0.82311(11) 0.34793(9) 0.0341(4) Uani 1 1 d . . . . .
F7 F 0.90945(14) 0.69587(11) 0.79543(10) 0.0346(4) Uani 1 1 d . . . . .
F3 F 0.23265(13) 0.61231(12) 0.49006(10) 0.0339(4) Uani 1 1 d . . . . .
F8 F 1.04072(14) 0.89325(12) 0.90104(10) 0.0387(4) Uani 1 1 d . . . . .
F19 F 0.59823(15) 1.11457(12) 0.61478(11) 0.0414(4) Uani 1 1 d . . . . .
F17 F 0.76796(18) 0.97901(13) 0.31293(11) 0.0517(5) Uani 1 1 d . . . . .
F18 F 0.65409(18) 1.12542(13) 0.44250(12) 0.0545(5) Uani 1 1 d . . . . .
N3 N 0.38467(17) 0.59705(14) 0.90183(13) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.19369(18) 0.69380(15) 1.10990(13) 0.0213(4) Uani 1 1 d . . . . .
N1 N 0.26929(19) 0.79889(15) 1.04564(14) 0.0245(5) Uani 1 1 d . . . . .
C39 C 0.8974(2) 0.53723(18) 0.36376(16) 0.0203(5) Uani 1 1 d . . . . .
C12 C 0.1434(2) 0.49629(18) 1.03567(16) 0.0195(5) Uani 1 1 d . . . . .
C30 C 0.5434(2) 0.72936(18) 0.60053(16) 0.0196(5) Uani 1 1 d . . . . .
C40 C 1.0106(2) 0.58383(19) 0.35054(16) 0.0209(5) Uani 1 1 d . . . . .
C37 C 0.8443(2) 0.70760(18) 0.45977(15) 0.0180(5) Uani 1 1 d . . . . .
C25 C 0.6134(2) 0.72680(17) 0.52467(16) 0.0182(5) Uani 1 1 d . . . . .
C29 C 0.4182(2) 0.69162(19) 0.59122(17) 0.0218(5) Uani 1 1 d . . . . .
C18 C 0.4051(2) 0.58170(18) 0.80865(16) 0.0223(5) Uani 1 1 d . . . . .
H18 H 0.3382 0.5683 0.7650 0.027 Uiso 1 1 calc R . . . .
C22 C 0.4828(2) 0.61657(18) 0.96615(16) 0.0203(5) Uani 1 1 d . . . . .
C14 C 0.1801(2) 0.39068(19) 0.87184(17) 0.0221(5) Uani 1 1 d . . . . .
H14 H 0.2103 0.3851 0.8128 0.027 Uiso 1 1 calc R . . . .
C32 C 0.8410(2) 0.75035(18) 0.67828(16) 0.0201(5) Uani 1 1 d . . . . .
C42 C 0.9623(2) 0.75017(18) 0.44605(16) 0.0210(5) Uani 1 1 d . . . . .
C28 C 0.3549(2) 0.64728(19) 0.50069(17) 0.0230(5) Uani 1 1 d . . . . .
C35 C 0.9735(2) 0.94705(18) 0.78332(16) 0.0223(5) Uani 1 1 d . . . . .
C36 C 0.9055(2) 0.92269(18) 0.69708(16) 0.0200(5) Uani 1 1 d . . . . .
C5 C 0.4647(2) 0.86234(18) 0.98786(17) 0.0244(6) Uani 1 1 d . . . . .
C10 C 0.5274(2) 0.85339(19) 0.90666(17) 0.0271(6) Uani 1 1 d . . . . .
H10 H 0.4836 0.8333 0.8470 0.033 Uiso 1 1 calc R . . . .
C38 C 0.8173(2) 0.59831(18) 0.41618(16) 0.0194(5) Uani 1 1 d . . . . .
C23 C 0.4602(2) 0.6267(2) 1.06527(17) 0.0246(6) Uani 1 1 d . . . . .
H23A H 0.3884 0.5867 1.0732 0.030 Uiso 1 1 calc R . . . .
C41 C 1.0436(2) 0.69193(19) 0.39214(16) 0.0226(5) Uani 1 1 d . . . . .
C21 C 0.6006(2) 0.62238(18) 0.93549(17) 0.0240(6) Uani 1 1 d . . . . .
H21 H 0.6674 0.6371 0.9796 0.029 Uiso 1 1 calc R . . . .
C26 C 0.5434(2) 0.68173(18) 0.43494(16) 0.0198(5) Uani 1 1 d . . . . .
C34 C 0.9755(2) 0.8715(2) 0.81665(16) 0.0250(6) Uani 1 1 d . . . . .
C48 C 0.6831(2) 0.96170(19) 0.56764(17) 0.0223(5) Uani 1 1 d . . . . .
C31 C 0.8340(2) 0.82428(18) 0.64099(16) 0.0189(5) Uani 1 1 d . . . . .
C15 C 0.1269(2) 0.29952(19) 0.88147(18) 0.0256(6) Uani 1 1 d . . . . .
H15 H 0.1221 0.2341 0.8298 0.031 Uiso 1 1 calc R . . . .
C27 C 0.4188(2) 0.64341(18) 0.42160(16) 0.0221(5) Uani 1 1 d . . . . .
C4 C 0.3257(2) 0.83960(19) 0.97738(17) 0.0260(6) Uani 1 1 d . . . . .
H4A H 0.2983 0.9038 0.9874 0.031 Uiso 1 1 calc R . . . .
H4B H 0.2972 0.7888 0.9113 0.031 Uiso 1 1 calc R . . . .
C33 C 0.9083(2) 0.77081(19) 0.76314(17) 0.0228(5) Uani 1 1 d . . . . .
C13 C 0.1901(2) 0.49098(18) 0.94812(16) 0.0191(5) Uani 1 1 d . . . . .
C11 C 0.1493(2) 0.59847(19) 1.12516(16) 0.0238(6) Uani 1 1 d . . . . .
H11A H 0.0678 0.6004 1.1477 0.029 Uiso 1 1 calc R . . . .
H11B H 0.2026 0.5991 1.1765 0.029 Uiso 1 1 calc R . . . .
C16 C 0.0808(2) 0.3071(2) 0.96908(18) 0.0259(6) Uani 1 1 d . . . . .
H16 H 0.0449 0.2466 0.9764 0.031 Uiso 1 1 calc R . . . .
C20 C 0.6197(2) 0.60673(19) 0.84097(18) 0.0267(6) Uani 1 1 d . . . . .
H20 H 0.6987 0.6107 0.8209 0.032 Uiso 1 1 calc R . . . .
C1 C 0.2396(2) 0.69609(18) 1.02852(16) 0.0195(5) Uani 1 1 d . . . . .
C17 C 0.0885(2) 0.4049(2) 1.04566(17) 0.0232(5) Uani 1 1 d . . . . .
H17 H 0.0568 0.4099 1.1041 0.028 Uiso 1 1 calc R . . . .
C43 C 0.7417(2) 0.88415(18) 0.50528(16) 0.0205(5) Uani 1 1 d . . . . .
C19 C 0.5199(2) 0.58509(19) 0.77610(17) 0.0262(6) Uani 1 1 d . . . . .
H19 H 0.5304 0.5730 0.7114 0.031 Uiso 1 1 calc R . . . .
C44 C 0.7659(2) 0.89450(19) 0.41939(17) 0.0253(6) Uani 1 1 d . . . . .
C2 C 0.2425(2) 0.8599(2) 1.13849(17) 0.0307(6) Uani 1 1 d . . . . .
H2 H 0.2551 0.9329 1.1677 0.037 Uiso 1 1 calc R . . . .
C3 C 0.1952(2) 0.7947(2) 1.17866(18) 0.0288(6) Uani 1 1 d . . . . .
H3 H 0.1685 0.8135 1.2409 0.035 Uiso 1 1 calc R . . . .
C8 C 0.7211(3) 0.9042(2) 1.00120(19) 0.0333(7) Uani 1 1 d . . . . .
H8 H 0.8065 0.9166 1.0052 0.040 Uiso 1 1 calc R . . . .
C9 C 0.6546(3) 0.8739(2) 0.91289(18) 0.0307(6) Uani 1 1 d . . . . .
H9 H 0.6953 0.8672 0.8575 0.037 Uiso 1 1 calc R . . . .
C47 C 0.6543(2) 1.04234(19) 0.54957(18) 0.0292(6) Uani 1 1 d . . . . .
C6 C 0.5327(3) 0.8952(2) 1.07720(19) 0.0354(7) Uani 1 1 d . . . . .
H6 H 0.4923 0.9032 1.1330 0.043 Uiso 1 1 calc R . . . .
C7 C 0.6597(3) 0.9158(2) 1.0833(2) 0.0378(7) Uani 1 1 d . . . . .
H7 H 0.7039 0.9378 1.1432 0.045 Uiso 1 1 calc R . . . .
C24 C 0.5353(3) 0.6890(2) 1.1441(2) 0.0356(7) Uani 1 1 d . . . . .
C45 C 0.7389(3) 0.9741(2) 0.39808(18) 0.0325(7) Uani 1 1 d . . . . .
C46 C 0.6825(3) 1.0485(2) 0.46331(19) 0.0332(7) Uani 1 1 d . . . . .
B1 B 0.2462(2) 0.5944(2) 0.93162(19) 0.0197(6) Uani 1 1 d . . . . .
H1 H 0.1954 0.5950 0.8787 0.024 Uiso 1 1 calc R . . . .
B2 B 0.7586(3) 0.7854(2) 0.53222(18) 0.0190(6) Uani 1 1 d . . . . .
H23B H 0.514(3) 0.694(2) 1.209(2) 0.048(9) Uiso 1 1 d . . . . .
H24 H 0.607(3) 0.738(2) 1.1423(19) 0.042(8) 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
F11 C38 1.362(3) . ?
F1 C26 1.365(3) . ?
F6 C32 1.358(3) . ?
F10 C36 1.354(3) . ?
F5 C30 1.360(2) . ?
F12 C39 1.351(3) . ?
F15 C42 1.358(3) . ?
F20 C48 1.363(3) . ?
F4 C29 1.348(3) . ?
F13 C40 1.345(3) . ?
F2 C27 1.352(2) . ?
F9 C35 1.352(3) . ?
F14 C41 1.351(3) . ?
F16 C44 1.362(3) . ?
F7 C33 1.344(3) . ?
F3 C28 1.344(3) . ?
F8 C34 1.353(3) . ?
F19 C47 1.351(3) . ?
F17 C45 1.351(3) . ?
F18 C46 1.343(3) . ?
N3 C18 1.357(3) . ?
N3 C22 1.368(3) . ?
N3 B1 1.604(3) . ?
N2 C11 1.465(3) . ?
N2 C1 1.341(3) . ?
N2 C3 1.382(3) . ?
N1 C4 1.465(3) . ?
N1 C1 1.352(3) . ?
N1 C2 1.380(3) . ?
C39 C40 1.366(3) . ?
C39 C38 1.379(3) . ?
C12 C13 1.398(3) . ?
C12 C11 1.516(3) . ?
C12 C17 1.398(3) . ?
C30 C25 1.377(3) . ?
C30 C29 1.382(3) . ?
C40 C41 1.377(3) . ?
C37 C42 1.394(3) . ?
C37 C38 1.390(3) . ?
C37 B2 1.653(4) . ?
C25 C26 1.395(3) . ?
C25 B2 1.657(4) . ?
C29 C28 1.372(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(3) . ?
C22 C23 1.469(3) . ?
C22 C21 1.390(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C14 C13 1.404(3) . ?
C32 C31 1.394(3) . ?
C32 C33 1.375(3) . ?
C42 C41 1.376(3) . ?
C28 C27 1.377(3) . ?
C35 C36 1.382(3) . ?
C35 C34 1.365(3) . ?
C36 C31 1.388(3) . ?
C5 C10 1.383(3) . ?
C5 C4 1.514(4) . ?
C5 C6 1.398(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.385(4) . ?
C23 H23A 0.9300 . ?
C23 C24 1.325(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.373(3) . ?
C26 C27 1.374(3) . ?
C34 C33 1.385(3) . ?
C48 C43 1.395(3) . ?
C48 C47 1.373(3) . ?
C31 B2 1.666(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C13 B1 1.606(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.385(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.380(4) . ?
C1 B1 1.595(3) . ?
C17 H17 0.9300 . ?
C43 C44 1.383(3) . ?
C43 B2 1.655(4) . ?
C19 H19 0.9300 . ?
C44 C45 1.379(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.337(4) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.383(3) . ?
C8 C7 1.381(4) . ?
C9 H9 0.9300 . ?
C47 C46 1.372(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(4) . ?
C7 H7 0.9300 . ?
C24 H23B 0.99(3) . ?
C24 H24 0.97(3) . ?
C45 C46 1.370(4) . ?
B1 H1 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
C18 N3 C22 118.7(2) . . ?
C18 N3 B1 117.99(19) . . ?
C22 N3 B1 123.25(18) . . ?
C1 N2 C11 125.27(19) . . ?
C1 N2 C3 110.4(2) . . ?
C3 N2 C11 124.3(2) . . ?
C1 N1 C4 125.1(2) . . ?
C1 N1 C2 109.7(2) . . ?
C2 N1 C4 125.1(2) . . ?
F12 C39 C40 119.2(2) . . ?
F12 C39 C38 120.8(2) . . ?
C40 C39 C38 120.0(2) . . ?
C13 C12 C11 123.5(2) . . ?
C13 C12 C17 120.8(2) . . ?
C17 C12 C11 115.7(2) . . ?
F5 C30 C25 120.5(2) . . ?
F5 C30 C29 114.4(2) . . ?
C25 C30 C29 125.1(2) . . ?
F13 C40 C39 120.8(2) . . ?
F13 C40 C41 120.3(2) . . ?
C39 C40 C41 118.9(2) . . ?
C42 C37 B2 119.9(2) . . ?
C38 C37 C42 113.0(2) . . ?
C38 C37 B2 126.7(2) . . ?
C30 C25 C26 112.4(2) . . ?
C30 C25 B2 127.40(19) . . ?
C26 C25 B2 119.5(2) . . ?
F4 C29 C30 120.3(2) . . ?
F4 C29 C28 120.1(2) . . ?
C28 C29 C30 119.6(2) . . ?
N3 C18 H18 118.6 . . ?
N3 C18 C19 122.9(2) . . ?
C19 C18 H18 118.6 . . ?
N3 C22 C23 118.8(2) . . ?
N3 C22 C21 119.6(2) . . ?
C21 C22 C23 121.6(2) . . ?
C15 C14 H14 118.9 . . ?
C15 C14 C13 122.3(2) . . ?
C13 C14 H14 118.9 . . ?
F6 C32 C31 119.60(19) . . ?
F6 C32 C33 115.6(2) . . ?
C33 C32 C31 124.8(2) . . ?
F15 C42 C37 119.1(2) . . ?
F15 C42 C41 116.4(2) . . ?
C41 C42 C37 124.5(2) . . ?
F3 C28 C29 120.7(2) . . ?
F3 C28 C27 120.8(2) . . ?
C29 C28 C27 118.4(2) . . ?
F9 C35 C36 120.5(2) . . ?
F9 C35 C34 119.4(2) . . ?
C34 C35 C36 120.1(2) . . ?
F10 C36 C35 115.1(2) . . ?
F10 C36 C31 121.0(2) . . ?
C35 C36 C31 123.9(2) . . ?
C10 C5 C4 119.0(2) . . ?
C10 C5 C6 118.4(3) . . ?
C6 C5 C4 122.6(2) . . ?
C5 C10 H10 119.5 . . ?
C5 C10 C9 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
F11 C38 C39 115.2(2) . . ?
F11 C38 C37 120.7(2) . . ?
C39 C38 C37 124.1(2) . . ?
C22 C23 H23A 117.8 . . ?
C24 C23 C22 124.3(3) . . ?
C24 C23 H23A 117.8 . . ?
F14 C41 C40 119.8(2) . . ?
F14 C41 C42 120.8(2) . . ?
C40 C41 C42 119.4(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 120.9(2) . . ?
C20 C21 H21 119.5 . . ?
F1 C26 C25 118.8(2) . . ?
F1 C26 C27 116.23(19) . . ?
C27 C26 C25 124.9(2) . . ?
F8 C34 C35 121.3(2) . . ?
F8 C34 C33 119.6(2) . . ?
C35 C34 C33 119.1(2) . . ?
F20 C48 C43 118.7(2) . . ?
F20 C48 C47 116.0(2) . . ?
C47 C48 C43 125.2(2) . . ?
C32 C31 B2 119.3(2) . . ?
C36 C31 C32 113.2(2) . . ?
C36 C31 B2 127.1(2) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(2) . . ?
C16 C15 H15 120.4 . . ?
F2 C27 C28 119.9(2) . . ?
F2 C27 C26 120.5(2) . . ?
C26 C27 C28 119.5(2) . . ?
N1 C4 C5 113.8(2) . . ?
N1 C4 H4A 108.8 . . ?
N1 C4 H4B 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
F7 C33 C32 121.6(2) . . ?
F7 C33 C34 119.5(2) . . ?
C32 C33 C34 118.9(2) . . ?
C12 C13 C14 117.2(2) . . ?
C12 C13 B1 122.3(2) . . ?
C14 C13 B1 120.4(2) . . ?
N2 C11 C12 114.82(19) . . ?
N2 C11 H11A 108.6 . . ?
N2 C11 H11B 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C21 C20 H20 120.5 . . ?
C21 C20 C19 119.1(2) . . ?
C19 C20 H20 120.5 . . ?
N2 C1 N1 105.74(19) . . ?
N2 C1 B1 124.6(2) . . ?
N1 C1 B1 129.6(2) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C48 C43 B2 119.6(2) . . ?
C44 C43 C48 112.6(2) . . ?
C44 C43 B2 127.3(2) . . ?
C18 C19 C20 118.8(2) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
F16 C44 C43 120.8(2) . . ?
F16 C44 C45 114.9(2) . . ?
C45 C44 C43 124.2(2) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.3(2) . . ?
C3 C2 H2 126.3 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(2) . . ?
C2 C3 H3 126.6 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(3) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
F19 C47 C48 121.1(2) . . ?
F19 C47 C46 119.9(2) . . ?
C46 C47 C48 119.0(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C23 C24 H23B 120.7(17) . . ?
C23 C24 H24 122.2(16) . . ?
H23B C24 H24 117(2) . . ?
F17 C45 C44 120.1(2) . . ?
F17 C45 C46 119.9(2) . . ?
C46 C45 C44 120.0(2) . . ?
F18 C46 C47 120.7(2) . . ?
F18 C46 C45 120.4(2) . . ?
C45 C46 C47 118.9(2) . . ?
N3 B1 C13 112.44(19) . . ?
N3 B1 H1 108.3 . . ?
C13 B1 H1 108.3 . . ?
C1 B1 N3 110.30(19) . . ?
C1 B1 C13 109.1(2) . . ?
C1 B1 H1 108.3 . . ?
C37 B2 C25 113.77(19) . . ?
C37 B2 C31 101.37(19) . . ?
C37 B2 C43 114.47(19) . . ?
C25 B2 C31 113.82(19) . . ?
C43 B2 C25 100.67(19) . . ?
C43 B2 C31 113.36(18) . . ?

_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_sad
_database_code_depnum_ccdc_archive 'CCDC 1501227'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66.49 H39.99 B3 Cl4 F15 N4'
_chemical_formula_weight         1354.18

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'

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

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

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

_cell_length_a                   13.8682(10)
_cell_length_b                   16.2404(13)
_cell_length_c                   16.2477(12)
_cell_angle_alpha                78.806(5)
_cell_angle_beta                 80.992(4)
_cell_angle_gamma                66.332(4)
_cell_volume                     3275.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    5454
_cell_measurement_theta_min      4.614
_cell_measurement_theta_max      50.989

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.267
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49001
_diffrn_reflns_av_unetI/netI     0.1974
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.384
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11550
_reflns_number_gt                4776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0971P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11550
_refine_ls_number_parameters     949
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1801
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2089
_refine_ls_wR_factor_gt          0.1806
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.913
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.003

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
F8 F 0.9416(3) 1.4846(2) 0.3572(2) 0.0471(10) Uani 1 1 d . . . . .
C36 C 0.9089(4) 1.5672(4) 0.1360(3) 0.0216(13) Uani 1 1 d . . . . .
N1 N 0.8430(3) 1.7558(3) -0.1229(3) 0.0182(10) Uani 1 1 d . . . . .
C100 C 0.8470(4) 1.8393(3) -0.1510(3) 0.0177(12) Uani 1 1 d . . . . .
N2 N 0.7892(3) 1.8758(3) -0.2178(3) 0.0186(10) Uani 1 1 d . . . . .
F15 F 0.9070(2) 1.8122(2) 0.12300(18) 0.0300(8) Uani 1 1 d . . . . .
F11 F 0.6307(2) 1.87769(19) -0.04855(18) 0.0275(8) Uani 1 1 d . . . . .
F12 F 0.5802(2) 2.0529(2) -0.0505(2) 0.0407(9) Uani 1 1 d . . . . .
F6 F 0.9395(2) 1.52795(18) 0.06535(18) 0.0265(8) Uani 1 1 d . . . . .
F7 F 1.0033(2) 1.4214(2) 0.20612(19) 0.0349(8) Uani 1 1 d . . . . .
F9 F 0.8123(3) 1.6638(2) 0.3589(2) 0.0431(9) Uani 1 1 d . . . . .
F10 F 0.7507(2) 1.7743(2) 0.21971(17) 0.0312(8) Uani 1 1 d . . . . .
N3 N 0.9557(4) 2.0657(3) -0.3929(3) 0.0300(12) Uani 1 1 d . . . . .
F5 F 0.5905(2) 1.7988(2) 0.12770(19) 0.0319(8) Uani 1 1 d . . . . .
F4 F 0.4238(2) 1.7599(2) 0.1218(2) 0.0421(9) Uani 1 1 d . . . . .
F3 F 0.4350(2) 1.6354(2) 0.0263(2) 0.0443(9) Uani 1 1 d . . . . .
F1 F 0.7907(2) 1.57899(19) -0.05239(18) 0.0267(7) Uani 1 1 d . . . . .
Cl3 Cl 0.48312(17) 1.76304(15) -0.21737(15) 0.0828(7) Uani 1 1 d . . . . .
Cl4 Cl 0.51545(17) 1.83356(16) -0.41129(14) 0.0841(7) Uani 1 1 d . . . . .
C16 C 0.9933(4) 1.7181(3) -0.0391(3) 0.0193(13) Uani 1 1 d . . . . .
C42 C 0.6025(4) 1.7366(4) 0.0770(3) 0.0239(13) Uani 1 1 d . . . . .
C38 C 0.9101(5) 1.5405(4) 0.2848(4) 0.0322(15) Uani 1 1 d . . . . .
C37 C 0.9416(4) 1.5094(4) 0.2086(3) 0.0204(13) Uani 1 1 d . . . . .
C35 C 0.8462(4) 1.6602(3) 0.1310(3) 0.0221(13) Uani 1 1 d . . . . .
B3 B 0.8021(5) 1.7237(4) 0.0392(4) 0.0213(15) Uani 1 1 d . . . . .
C17 C 0.8952(4) 1.7001(3) -0.0455(3) 0.0199(13) Uani 1 1 d . . . . .
H17 H 0.9180 1.6345 -0.0508 0.024 Uiso 1 1 calc R U . . .
C10 C 0.7892(4) 1.9620(3) -0.2683(3) 0.0202(13) Uani 1 1 d . . . . .
H10 H 0.7172 1.9976 -0.2881 0.024 Uiso 1 1 calc R U . . .
B2 B 0.8778(5) 1.9382(5) -0.3546(4) 0.0265(16) Uani 1 1 d . . . . .
C21 C 0.9961(4) 1.8774(4) -0.3231(3) 0.0241(14) Uani 1 1 d . . . . .
C26 C 1.0652(4) 1.9186(4) -0.3173(3) 0.0301(15) Uani 1 1 d . . . . .
C25 C 1.1670(5) 1.8669(5) -0.2922(4) 0.0419(17) Uani 1 1 d . . . . .
H25 H 1.2142 1.8960 -0.2915 0.050 Uiso 1 1 calc R U . . .
C24 C 1.2003(5) 1.7723(5) -0.2680(4) 0.0473(18) Uani 1 1 d . . . . .
H24 H 1.2692 1.7374 -0.2505 0.057 Uiso 1 1 calc R U . . .
F13 F 0.6882(3) 2.1126(2) 0.0351(2) 0.0445(9) Uani 1 1 d . . . . .
C50 C 0.7131(5) 2.0224(4) 0.0364(4) 0.0300(15) Uani 1 1 d . . . . .
C51 C 0.7961(4) 1.9591(4) 0.0808(4) 0.0274(14) Uani 1 1 d . . . . .
C52 C 0.8221(4) 1.8677(4) 0.0816(3) 0.0268(14) Uani 1 1 d . . . . .
C47 C 0.7684(4) 1.8328(3) 0.0417(3) 0.0179(12) Uani 1 1 d . . . . .
C48 C 0.6863(4) 1.9017(4) -0.0035(3) 0.0227(13) Uani 1 1 d . . . . .
C49 C 0.6601(4) 1.9916(4) -0.0055(3) 0.0280(14) Uani 1 1 d . . . . .
C39 C 0.8469(5) 1.6308(4) 0.2854(3) 0.0274(14) Uani 1 1 d . . . . .
C40 C 0.8151(4) 1.6869(4) 0.2107(4) 0.0259(14) Uani 1 1 d . . . . .
C1 C 0.7507(4) 1.8151(4) -0.2336(3) 0.0184(12) Uani 1 1 d . . . . .
H1 H 0.7096 1.8227 -0.2781 0.022 Uiso 1 1 calc R U . . .
C2 C 0.7833(4) 1.7421(4) -0.1729(3) 0.0204(13) Uani 1 1 d . . . . .
H2 H 0.7668 1.6897 -0.1665 0.024 Uiso 1 1 calc R U . . .
C18 C 0.8833(4) 2.0324(4) -0.4005(3) 0.0275(14) Uani 1 1 d . . . . .
C19 C 0.9344(5) 2.1473(4) -0.4465(4) 0.0392(17) Uani 1 1 d . . . . .
H19 H 0.9730 2.1854 -0.4528 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8514(6) 2.1639(4) -0.4878(4) 0.0432(17) Uani 1 1 d . . . . .
H20 H 0.8192 2.2148 -0.5285 0.052 Uiso 1 1 calc R U . . .
N4 N 0.8220(4) 2.0900(3) -0.4581(3) 0.0291(12) Uani 1 1 d . . . . .
C34 C 0.7348(5) 2.0725(4) -0.4832(4) 0.0353(16) Uani 1 1 d . . . . .
H34A H 0.7170 2.1054 -0.5403 0.042 Uiso 1 1 calc R U . . .
H34B H 0.6712 2.0949 -0.4435 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7680(4) 1.9710(4) -0.4826(4) 0.0308(15) Uani 1 1 d . . . . .
C28 C 0.8319(4) 1.9057(4) -0.4229(3) 0.0225(13) Uani 1 1 d . . . . .
C29 C 0.8524(4) 1.8154(4) -0.4302(4) 0.0379(16) Uani 1 1 d . . . . .
H29 H 0.8951 1.7687 -0.3910 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8139(5) 1.7900(5) -0.4917(4) 0.0439(17) Uani 1 1 d . . . . .
H30 H 0.8290 1.7277 -0.4929 0.053 Uiso 1 1 calc R U . . .
C31 C 0.7543(5) 1.8557(5) -0.5498(4) 0.0442(18) Uani 1 1 d . . . . .
H31 H 0.7287 1.8396 -0.5926 0.053 Uiso 1 1 calc R U . . .
C32 C 0.7314(5) 1.9460(5) -0.5460(4) 0.0434(17) Uani 1 1 d . . . . .
H32 H 0.6904 1.9918 -0.5868 0.052 Uiso 1 1 calc R U . . .
C27 C 1.0378(4) 2.0203(4) -0.3348(3) 0.0314(15) Uani 1 1 d . . . . .
H27A H 1.0133 2.0458 -0.2811 0.038 Uiso 1 1 calc R U . . .
H27B H 1.1019 2.0321 -0.3590 0.038 Uiso 1 1 calc R U . . .
C22 C 1.0321(4) 1.7835(4) -0.2968(3) 0.0309(15) Uani 1 1 d . . . . .
H22 H 0.9857 1.7536 -0.2972 0.037 Uiso 1 1 calc R U . . .
C23 C 1.1320(5) 1.7319(5) -0.2701(4) 0.0429(17) Uani 1 1 d . . . . .
H23 H 1.1527 1.6682 -0.2533 0.051 Uiso 1 1 calc R U . . .
C9 C 0.8127(4) 2.0182(3) -0.2165(3) 0.0213(13) Uani 1 1 d . . . . .
C4 C 0.8821(4) 1.9799(3) -0.1515(3) 0.0188(12) Uani 1 1 d . . . . .
C5 C 0.9094(4) 2.0392(4) -0.1155(3) 0.0219(13) Uani 1 1 d . . . . .
H5 H 0.9552 2.0151 -0.0715 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8708(4) 2.1314(4) -0.1430(4) 0.0273(14) Uani 1 1 d . . . . .
H6 H 0.8917 2.1699 -0.1189 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8037(4) 2.1672(4) -0.2038(3) 0.0255(14) Uani 1 1 d . . . . .
H7 H 0.7756 2.2311 -0.2207 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7755(4) 2.1136(4) -0.2412(3) 0.0273(14) Uani 1 1 d . . . . .
H8 H 0.7297 2.1406 -0.2851 0.033 Uiso 1 1 calc R U . . .
B1 B 0.9119(5) 1.8779(4) -0.1192(4) 0.0192(15) Uani 1 1 d . . . . .
C11 C 1.0007(4) 1.8042(4) -0.0675(3) 0.0220(13) Uani 1 1 d . . . . .
C15 C 1.0790(4) 1.6469(4) -0.0043(3) 0.0220(13) Uani 1 1 d . . . . .
H15 H 1.0744 1.5895 0.0162 0.026 Uiso 1 1 calc R U . . .
C14 C 1.1706(4) 1.6588(4) 0.0008(3) 0.0279(14) Uani 1 1 d . . . . .
H14 H 1.2291 1.6084 0.0230 0.033 Uiso 1 1 calc R U . . .
C13 C 1.1805(4) 1.7410(4) -0.0251(3) 0.0262(14) Uani 1 1 d . . . . .
H13 H 1.2438 1.7481 -0.0196 0.031 Uiso 1 1 calc R U . . .
C12 C 1.0959(4) 1.8130(4) -0.0593(3) 0.0248(13) Uani 1 1 d . . . . .
H12 H 1.1018 1.8701 -0.0779 0.030 Uiso 1 1 calc R U . . .
C41 C 0.6994(4) 1.6972(3) 0.0333(3) 0.0236(14) Uani 1 1 d . . . . .
C43 C 0.5151(4) 1.7183(4) 0.0752(4) 0.0298(15) Uani 1 1 d . . . . .
C44 C 0.5187(4) 1.6560(4) 0.0298(4) 0.0286(14) Uani 1 1 d . . . . .
C45 C 0.6125(4) 1.6109(4) -0.0148(3) 0.0255(14) Uani 1 1 d . . . . .
F2 F 0.6223(2) 1.5469(2) -0.0608(2) 0.0359(8) Uani 1 1 d . . . . .
C46 C 0.7014(4) 1.6294(4) -0.0100(3) 0.0253(14) Uani 1 1 d . . . . .
F14 F 0.8498(3) 1.9872(2) 0.1243(2) 0.0446(9) Uani 1 1 d . . . . .
C53 C 0.4867(5) 1.8687(5) -0.2514(5) 0.0494(19) Uani 1 1 d . . . . .
C58 C 0.5021(5) 1.9001(6) -0.3352(5) 0.054(2) Uani 1 1 d . . . . .
C57 C 0.5074(6) 1.9849(6) -0.3622(5) 0.064(2) Uani 1 1 d . . . . .
H57 H 0.5181 2.0058 -0.4204 0.077 Uiso 1 1 calc R U . . .
C56 C 0.4965(6) 2.0380(6) -0.3013(6) 0.069(2) Uani 1 1 d . . . . .
H56 H 0.4992 2.0965 -0.3176 0.083 Uiso 1 1 calc R U . . .
C54 C 0.4806(5) 1.9198(6) -0.1910(5) 0.065(2) Uani 1 1 d . . . . .
H54 H 0.4755 1.8974 -0.1327 0.079 Uiso 1 1 calc R U . . .
C55 C 0.4822(6) 2.0072(7) -0.2198(6) 0.073(3) Uani 1 1 d . . . . .
H55 H 0.4727 2.0456 -0.1795 0.088 Uiso 1 1 calc R U . . .
Cl8 Cl 0.72850(17) 1.61167(13) 0.69720(13) 0.0722(6) Uani 1 1 d . . . . .
Cl7 Cl 0.8274(2) 1.53219(17) 0.52862(13) 0.1016(9) Uani 1 1 d . . . . .
C103 C 0.8328(6) 1.4474(5) 0.7762(4) 0.052(2) Uani 1 1 d . . . . .
H103 H 0.8016 1.4721 0.8269 0.063 Uiso 1 1 calc R U . . .
C105 C 0.9481(6) 1.3187(5) 0.7051(6) 0.060(2) Uani 1 1 d . . . . .
H105 H 0.9951 1.2568 0.7079 0.071 Uiso 1 1 calc R U . . .
C104 C 0.9039(6) 1.3542(5) 0.7764(5) 0.0514(19) Uani 1 1 d . . . . .
H104 H 0.9202 1.3163 0.8289 0.062 Uiso 1 1 calc R U . . .
C102 C 0.8130(5) 1.4978(4) 0.6995(5) 0.0456(18) Uani 1 1 d . . . . .
C101 C 0.8581(6) 1.4644(5) 0.6237(4) 0.055(2) Uani 1 1 d . . . . .
C106 C 0.9248(6) 1.3734(6) 0.6252(6) 0.068(2) Uani 1 1 d . . . . .
H106 H 0.9539 1.3484 0.5744 0.082 Uiso 1 1 calc R U . . .
C1SA C 0.5664(3) 1.4488(5) 0.31038(18) 0.602(7) Uani 0.249(6) 1 d D U P A -1
H1S1 H 0.5982 1.4642 0.2544 0.903 Uiso 0.249(6) 1 calc R U P A -1
H1S2 H 0.5643 1.3884 0.3152 0.903 Uiso 0.249(6) 1 calc R U P A -1
H1S3 H 0.4943 1.4938 0.3184 0.903 Uiso 0.249(6) 1 calc R U P A -1
C2SA C 0.6277(3) 1.4486(3) 0.37298(14) 0.4042(11) Uani 0.249(6) 1 d D U P A -1
H2S1 H 0.6311 1.5095 0.3644 0.485 Uiso 0.249(6) 1 calc R U P A -1
H2S2 H 0.7006 1.4048 0.3611 0.485 Uiso 0.249(6) 1 calc R U P A -1
C3SA C 0.5959(2) 1.4268(2) 0.46593(15) 0.4042(11) Uani 0.249(6) 1 d D U P A -1
H3S1 H 0.5579 1.4854 0.4878 0.485 Uiso 0.249(6) 1 calc R U P A -1
H3S2 H 0.6618 1.3952 0.4946 0.485 Uiso 0.249(6) 1 calc R U P A -1
C4SA C 0.5195(2) 1.3631(2) 0.49839(16) 0.4042(11) Uani 0.249(6) 1 d D U P A -1
H4S1 H 0.5599 1.3018 0.5274 0.485 Uiso 0.249(6) 1 calc R U P A -1
H4S2 H 0.4556 1.3941 0.5347 0.485 Uiso 0.249(6) 1 calc R U P A -1
C5SA C 0.4972(4) 1.3611(4) 0.42262(18) 0.473(2) Uani 0.249(6) 1 d D U P A -1
H5S1 H 0.4523 1.3263 0.4280 0.710 Uiso 0.249(6) 1 calc R U P A -1
H5S2 H 0.4598 1.4232 0.3955 0.710 Uiso 0.249(6) 1 calc R U P A -1
H5S3 H 0.5629 1.3321 0.3883 0.710 Uiso 0.249(6) 1 calc R U P A -1
C1SB C 0.5802(3) 1.4176(2) 0.7629(4) 0.248(7) Uani 0.089(5) 1 d D U P B -2
H1S4 H 0.6552 1.4077 0.7508 0.372 Uiso 0.089(5) 1 calc R U P B -2
H1S5 H 0.5722 1.3696 0.8069 0.372 Uiso 0.089(5) 1 calc R U P B -2
H1S6 H 0.5520 1.4165 0.7116 0.372 Uiso 0.089(5) 1 calc R U P B -2
C2SB C 0.52367(18) 1.5036(2) 0.7908(4) 0.2297(11) Uani 0.089(5) 1 d D U P B -2
H2S3 H 0.5364 1.5500 0.7462 0.276 Uiso 0.089(5) 1 calc R U P B -2
H2S4 H 0.5565 1.5034 0.8408 0.276 Uiso 0.089(5) 1 calc R U P B -2
C3SB C 0.40507(16) 1.53646(19) 0.8140(3) 0.2297(11) Uani 0.089(5) 1 d D U P B
-2
H3S3 H 0.3733 1.5993 0.7844 0.276 Uiso 0.089(5) 1 calc R U P B -2
H3S4 H 0.3932 1.5403 0.8750 0.276 Uiso 0.089(5) 1 calc R U P B -2
C4SB C 0.33378(18) 1.47764(19) 0.7947(3) 0.2297(11) Uani 0.089(5) 1 d D U P B
-2
H4S3 H 0.3030 1.4516 0.8472 0.276 Uiso 0.089(5) 1 calc R U P B -2
H4S4 H 0.2776 1.5152 0.7568 0.276 Uiso 0.089(5) 1 calc R U P B -2
C5SB C 0.4132(3) 1.4146(3) 0.7573(3) 0.244(4) Uani 0.089(5) 1 d D U P B -2
H5S4 H 0.3873 1.3726 0.7409 0.366 Uiso 0.089(5) 1 calc R U P B -2
H5S5 H 0.4429 1.4436 0.7071 0.366 Uiso 0.089(5) 1 calc R U P B -2
H5S6 H 0.4679 1.3809 0.7963 0.366 Uiso 0.089(5) 1 calc R U P B -2
C1SC C 0.6652(2) 1.3963(2) 0.5982(5) 0.373(10) Uani 0.162(6) 1 d D U P C -3
H1S7 H 0.6883 1.4190 0.5413 0.559 Uiso 0.162(6) 1 calc R U P C -3
H1S8 H 0.6304 1.4470 0.6308 0.559 Uiso 0.162(6) 1 calc R U P C -3
H1S9 H 0.7266 1.3509 0.6260 0.559 Uiso 0.162(6) 1 calc R U P C -3
C2SC C 0.59275(19) 1.3558(2) 0.5929(2) 0.3116(10) Uani 0.162(6) 1 d D U P C -3
H2S5 H 0.6293 1.3072 0.5572 0.374 Uiso 0.162(6) 1 calc R U P C -3
H2S6 H 0.5337 1.4026 0.5620 0.374 Uiso 0.162(6) 1 calc R U P C -3
C3SC C 0.54421(17) 1.3149(2) 0.67223(19) 0.3116(10) Uani 0.162(6) 1 d D U P C
-3
H3S5 H 0.5324 1.3535 0.7160 0.374 Uiso 0.162(6) 1 calc R U P C -3
H3S6 H 0.5982 1.2548 0.6913 0.374 Uiso 0.162(6) 1 calc R U P C -3
C4SC C 0.42853(19) 1.2998(3) 0.67148(17) 0.3116(10) Uani 0.162(6) 1 d D U P C
-3
H4S5 H 0.4274 1.2440 0.7086 0.374 Uiso 0.162(6) 1 calc R U P C -3
H4S6 H 0.3653 1.3530 0.6864 0.374 Uiso 0.162(6) 1 calc R U P C -3
C5SC C 0.4388(4) 1.2921(5) 0.59053(17) 0.337(4) Uani 0.162(6) 1 d D U P C -3
H5S7 H 0.3778 1.2827 0.5771 0.505 Uiso 0.162(6) 1 calc R U P C -3
H5S8 H 0.4424 1.3477 0.5564 0.505 Uiso 0.162(6) 1 calc R U P C -3
H5S9 H 0.5037 1.2402 0.5782 0.505 Uiso 0.162(6) 1 calc R U P C -3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F8 C38 1.351(6) . ?
C36 F6 1.349(6) . ?
C36 C37 1.368(7) . ?
C36 C35 1.400(7) . ?
N1 C2 1.349(6) . ?
N1 C100 1.365(6) . ?
N1 C17 1.497(6) . ?
C100 N2 1.347(6) . ?
C100 B1 1.482(8) . ?
N2 C1 1.374(6) . ?
N2 C10 1.479(6) . ?
F15 C52 1.346(6) . ?
F11 C48 1.346(6) . ?
F12 C49 1.355(6) . ?
F7 C37 1.344(6) . ?
F9 C39 1.344(6) . ?
F10 C40 1.362(6) . ?
N3 C18 1.347(7) . ?
N3 C19 1.386(7) . ?
N3 C27 1.457(7) . ?
F5 C42 1.368(6) . ?
F4 C43 1.358(6) . ?
F3 C44 1.342(6) . ?
F1 C46 1.347(6) . ?
Cl3 C53 1.716(8) . ?
Cl4 C58 1.737(7) . ?
C16 C15 1.386(7) . ?
C16 C11 1.425(7) . ?
C16 C17 1.524(7) . ?
C42 C43 1.365(7) . ?
C42 C41 1.381(7) . ?
C38 C37 1.370(7) . ?
C38 C39 1.374(8) . ?
C35 C40 1.394(7) . ?
C35 B3 1.686(8) . ?
B3 C47 1.648(8) . ?
B3 C41 1.665(8) . ?
B3 C17 1.721(8) . ?
C17 H17 1.0000 . ?
C10 C9 1.505(7) . ?
C10 B2 1.708(8) . ?
C10 H10 1.0000 . ?
B2 C18 1.592(9) . ?
B2 C28 1.623(8) . ?
B2 C21 1.642(8) . ?
C21 C26 1.394(8) . ?
C21 C22 1.400(8) . ?
C26 C25 1.401(8) . ?
C26 C27 1.517(8) . ?
C25 C24 1.408(9) . ?
C25 H25 0.9500 . ?
C24 C23 1.359(9) . ?
C24 H24 0.9500 . ?
F13 C50 1.359(6) . ?
C50 C49 1.358(8) . ?
C50 C51 1.387(8) . ?
C51 F14 1.350(6) . ?
C51 C52 1.378(7) . ?
C52 C47 1.390(7) . ?
C47 C48 1.417(7) . ?
C48 C49 1.350(7) . ?
C39 C40 1.384(7) . ?
C1 C2 1.356(7) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C18 N4 1.320(7) . ?
C19 C20 1.332(8) . ?
C19 H19 0.9500 . ?
C20 N4 1.395(7) . ?
C20 H20 0.9500 . ?
N4 C34 1.479(7) . ?
C34 C33 1.522(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C33 C28 1.402(7) . ?
C33 C32 1.405(8) . ?
C28 C29 1.402(8) . ?
C29 C30 1.399(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.363(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C22 C23 1.388(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C9 C4 1.417(7) . ?
C9 C8 1.418(7) . ?
C4 C5 1.412(7) . ?
C4 B1 1.540(8) . ?
C5 C6 1.379(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.346(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.352(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
B1 C11 1.550(8) . ?
C11 C12 1.411(7) . ?
C15 C14 1.377(7) . ?
C15 H15 0.9500 . ?
C14 C13 1.374(7) . ?
C14 H14 0.9500 . ?
C13 C12 1.380(7) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C41 C46 1.407(7) . ?
C43 C44 1.345(8) . ?
C44 C45 1.378(8) . ?
C45 F2 1.347(6) . ?
C45 C46 1.397(7) . ?
C53 C58 1.373(9) . ?
C53 C54 1.375(10) . ?
C58 C57 1.389(10) . ?
C57 C56 1.389(11) . ?
C57 H57 0.9500 . ?
C56 C55 1.335(11) . ?
C56 H56 0.9500 . ?
C54 C55 1.413(11) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
Cl8 C102 1.743(7) . ?
Cl7 C101 1.717(7) . ?
C103 C102 1.353(9) . ?
C103 C104 1.437(10) . ?
C103 H103 0.9500 . ?
C105 C104 1.343(10) . ?
C105 C106 1.426(10) . ?
C105 H105 0.9500 . ?
C104 H104 0.9500 . ?
C102 C101 1.397(9) . ?
C101 C106 1.391(10) . ?
C106 H106 0.9500 . ?
C1SA C2SA 1.424(4) . ?
C1SA H1S1 0.9800 . ?
C1SA H1S2 0.9800 . ?
C1SA H1S3 0.9800 . ?
C2SA C3SA 1.520(3) . ?
C2SA H2S1 0.9900 . ?
C2SA H2S2 0.9900 . ?
C3SA C4SA 1.720(3) . ?
C3SA H3S1 0.9900 . ?
C3SA H3S2 0.9900 . ?
C4SA C5SA 1.325(3) . ?
C4SA H4S1 0.9900 . ?
C4SA H4S2 0.9900 . ?
C5SA H5S1 0.9800 . ?
C5SA H5S2 0.9800 . ?
C5SA H5S3 0.9800 . ?
C1SB C2SB 1.424(4) . ?
C1SB H1S4 0.9800 . ?
C1SB H1S5 0.9800 . ?
C1SB H1S6 0.9800 . ?
C2SB C3SB 1.520(3) . ?
C2SB H2S3 0.9900 . ?
C2SB H2S4 0.9900 . ?
C3SB C4SB 1.720(3) . ?
C3SB H3S3 0.9900 . ?
C3SB H3S4 0.9900 . ?
C4SB C5SB 1.325(3) . ?
C4SB H4S3 0.9900 . ?
C4SB H4S4 0.9900 . ?
C5SB H5S4 0.9800 . ?
C5SB H5S5 0.9800 . ?
C5SB H5S6 0.9800 . ?
C1SC C2SC 1.424(4) . ?
C1SC H1S7 0.9800 . ?
C1SC H1S8 0.9800 . ?
C1SC H1S9 0.9800 . ?
C2SC C3SC 1.520(3) . ?
C2SC H2S5 0.9900 . ?
C2SC H2S6 0.9900 . ?
C3SC C4SC 1.720(3) . ?
C3SC H3S5 0.9900 . ?
C3SC H3S6 0.9900 . ?
C4SC C5SC 1.325(3) . ?
C4SC H4S5 0.9900 . ?
C4SC H4S6 0.9900 . ?
C5SC H5S7 0.9800 . ?
C5SC H5S8 0.9800 . ?
C5SC H5S9 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
F6 C36 C37 114.9(5) . . ?
F6 C36 C35 119.6(5) . . ?
C37 C36 C35 125.4(5) . . ?
C2 N1 C100 108.2(4) . . ?
C2 N1 C17 131.9(4) . . ?
C100 N1 C17 119.8(4) . . ?
N2 C100 N1 107.1(4) . . ?
N2 C100 B1 126.6(5) . . ?
N1 C100 B1 126.0(5) . . ?
C100 N2 C1 109.3(4) . . ?
C100 N2 C10 119.6(4) . . ?
C1 N2 C10 130.4(4) . . ?
C18 N3 C19 108.1(5) . . ?
C18 N3 C27 122.8(5) . . ?
C19 N3 C27 129.1(5) . . ?
C15 C16 C11 119.0(5) . . ?
C15 C16 C17 118.0(5) . . ?
C11 C16 C17 123.0(5) . . ?
C43 C42 F5 115.5(5) . . ?
C43 C42 C41 125.5(5) . . ?
F5 C42 C41 119.1(5) . . ?
F8 C38 C37 121.1(5) . . ?
F8 C38 C39 120.9(5) . . ?
C37 C38 C39 118.0(5) . . ?
F7 C37 C36 120.6(5) . . ?
F7 C37 C38 119.2(5) . . ?
C36 C37 C38 120.1(5) . . ?
C40 C35 C36 111.5(5) . . ?
C40 C35 B3 126.4(5) . . ?
C36 C35 B3 121.6(5) . . ?
C47 B3 C41 112.9(4) . . ?
C47 B3 C35 111.7(4) . . ?
C41 B3 C35 100.9(4) . . ?
C47 B3 C17 104.6(4) . . ?
C41 B3 C17 113.4(4) . . ?
C35 B3 C17 113.6(4) . . ?
N1 C17 C16 109.9(4) . . ?
N1 C17 B3 107.7(4) . . ?
C16 C17 B3 114.4(4) . . ?
N1 C17 H17 108.2 . . ?
C16 C17 H17 108.2 . . ?
B3 C17 H17 108.2 . . ?
N2 C10 C9 111.4(4) . . ?
N2 C10 B2 109.0(4) . . ?
C9 C10 B2 111.8(4) . . ?
N2 C10 H10 108.2 . . ?
C9 C10 H10 108.2 . . ?
B2 C10 H10 108.2 . . ?
C18 B2 C28 104.1(5) . . ?
C18 B2 C21 105.1(5) . . ?
C28 B2 C21 120.7(5) . . ?
C18 B2 C10 106.4(5) . . ?
C28 B2 C10 110.5(4) . . ?
C21 B2 C10 108.8(4) . . ?
C26 C21 C22 116.0(5) . . ?
C26 C21 B2 120.7(5) . . ?
C22 C21 B2 123.2(5) . . ?
C21 C26 C25 121.0(6) . . ?
C21 C26 C27 124.4(5) . . ?
C25 C26 C27 114.6(5) . . ?
C26 C25 C24 120.7(6) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C23 C24 C25 118.7(6) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C49 C50 F13 122.1(5) . . ?
C49 C50 C51 118.2(5) . . ?
F13 C50 C51 119.7(5) . . ?
F14 C51 C52 120.3(5) . . ?
F14 C51 C50 119.9(5) . . ?
C52 C51 C50 119.8(5) . . ?
F15 C52 C51 115.0(5) . . ?
F15 C52 C47 120.9(5) . . ?
C51 C52 C47 124.1(5) . . ?
C52 C47 C48 112.5(5) . . ?
C52 C47 B3 124.3(5) . . ?
C48 C47 B3 123.0(5) . . ?
F11 C48 C49 116.8(5) . . ?
F11 C48 C47 119.0(5) . . ?
C49 C48 C47 124.2(5) . . ?
C48 C49 F12 120.1(5) . . ?
C48 C49 C50 121.1(5) . . ?
F12 C49 C50 118.8(5) . . ?
F9 C39 C38 120.0(5) . . ?
F9 C39 C40 119.9(5) . . ?
C38 C39 C40 120.0(5) . . ?
F10 C40 C39 114.5(5) . . ?
F10 C40 C35 120.6(5) . . ?
C39 C40 C35 124.8(5) . . ?
C2 C1 N2 106.2(4) . . ?
C2 C1 H1 126.9 . . ?
N2 C1 H1 126.9 . . ?
N1 C2 C1 109.1(5) . . ?
N1 C2 H2 125.4 . . ?
C1 C2 H2 125.4 . . ?
N4 C18 N3 106.7(5) . . ?
N4 C18 B2 126.3(5) . . ?
N3 C18 B2 126.9(5) . . ?
C20 C19 N3 109.2(5) . . ?
C20 C19 H19 125.4 . . ?
N3 C19 H19 125.4 . . ?
C19 C20 N4 104.6(6) . . ?
C19 C20 H20 127.7 . . ?
N4 C20 H20 127.7 . . ?
C18 N4 C20 111.4(5) . . ?
C18 N4 C34 120.7(5) . . ?
C20 N4 C34 127.9(5) . . ?
N4 C34 C33 109.6(5) . . ?
N4 C34 H34A 109.8 . . ?
C33 C34 H34A 109.8 . . ?
N4 C34 H34B 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C28 C33 C32 121.6(6) . . ?
C28 C33 C34 122.3(5) . . ?
C32 C33 C34 116.1(5) . . ?
C29 C28 C33 114.8(5) . . ?
C29 C28 B2 125.8(5) . . ?
C33 C28 B2 119.5(5) . . ?
C30 C29 C28 124.1(6) . . ?
C30 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?
C31 C30 C29 119.1(6) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 119.6(6) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
N3 C27 C26 111.6(5) . . ?
N3 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
N3 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C23 C22 C21 123.3(6) . . ?
C23 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C4 C9 C8 117.7(5) . . ?
C4 C9 C10 123.3(5) . . ?
C8 C9 C10 118.4(5) . . ?
C5 C4 C9 118.0(5) . . ?
C5 C4 B1 124.9(5) . . ?
C9 C4 B1 116.8(5) . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.1(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 121.7(5) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C100 B1 C4 112.8(5) . . ?
C100 B1 C11 112.3(5) . . ?
C4 B1 C11 134.7(5) . . ?
C12 C11 C16 118.2(5) . . ?
C12 C11 B1 123.1(5) . . ?
C16 C11 B1 117.9(5) . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C13 C14 C15 122.3(5) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C13 C12 118.2(5) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C42 C41 C46 112.0(5) . . ?
C42 C41 B3 122.3(5) . . ?
C46 C41 B3 125.5(5) . . ?
C44 C43 F4 118.4(5) . . ?
C44 C43 C42 120.7(5) . . ?
F4 C43 C42 120.8(5) . . ?
F3 C44 C43 122.9(5) . . ?
F3 C44 C45 118.5(5) . . ?
C43 C44 C45 118.6(5) . . ?
F2 C45 C44 121.9(5) . . ?
F2 C45 C46 118.6(5) . . ?
C44 C45 C46 119.4(5) . . ?
F1 C46 C45 115.2(5) . . ?
F1 C46 C41 121.3(5) . . ?
C45 C46 C41 123.5(5) . . ?
C58 C53 C54 120.1(8) . . ?
C58 C53 Cl3 122.3(6) . . ?
C54 C53 Cl3 117.5(7) . . ?
C53 C58 C57 122.0(7) . . ?
C53 C58 Cl4 120.2(7) . . ?
C57 C58 Cl4 117.8(7) . . ?
C56 C57 C58 117.7(8) . . ?
C56 C57 H57 121.1 . . ?
C58 C57 H57 121.1 . . ?
C55 C56 C57 120.2(9) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C53 C54 C55 116.9(8) . . ?
C53 C54 H54 121.5 . . ?
C55 C54 H54 121.5 . . ?
C56 C55 C54 122.8(8) . . ?
C56 C55 H55 118.6 . . ?
C54 C55 H55 118.6 . . ?
C102 C103 C104 115.8(7) . . ?
C102 C103 H103 122.1 . . ?
C104 C103 H103 122.1 . . ?
C104 C105 C106 120.3(7) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C105 C104 C103 122.5(7) . . ?
C105 C104 H104 118.8 . . ?
C103 C104 H104 118.8 . . ?
C103 C102 C101 123.8(7) . . ?
C103 C102 Cl8 117.0(6) . . ?
C101 C102 Cl8 119.2(6) . . ?
C106 C101 C102 119.4(7) . . ?
C106 C101 Cl7 119.5(6) . . ?
C102 C101 Cl7 121.1(6) . . ?
C101 C106 C105 118.1(7) . . ?
C101 C106 H106 120.9 . . ?
C105 C106 H106 120.9 . . ?
C2SA C1SA H1S1 109.5 . . ?
C2SA C1SA H1S2 109.5 . . ?
H1S1 C1SA H1S2 109.5 . . ?
C2SA C1SA H1S3 109.5 . . ?
H1S1 C1SA H1S3 109.5 . . ?
H1S2 C1SA H1S3 109.5 . . ?
C1SA C2SA C3SA 120.5(2) . . ?
C1SA C2SA H2S1 107.2 . . ?
C3SA C2SA H2S1 107.2 . . ?
C1SA C2SA H2S2 107.2 . . ?
C3SA C2SA H2S2 107.2 . . ?
H2S1 C2SA H2S2 106.8 . . ?
C2SA C3SA C4SA 120.80(17) . . ?
C2SA C3SA H3S1 107.1 . . ?
C4SA C3SA H3S1 107.1 . . ?
C2SA C3SA H3S2 107.1 . . ?
C4SA C3SA H3S2 107.1 . . ?
H3S1 C3SA H3S2 106.8 . . ?
C5SA C4SA C3SA 97.0(2) . . ?
C5SA C4SA H4S1 112.4 . . ?
C3SA C4SA H4S1 112.4 . . ?
C5SA C4SA H4S2 112.3 . . ?
C3SA C4SA H4S2 112.4 . . ?
H4S1 C4SA H4S2 109.9 . . ?
C4SA C5SA H5S1 109.5 . . ?
C4SA C5SA H5S2 109.5 . . ?
H5S1 C5SA H5S2 109.5 . . ?
C4SA C5SA H5S3 109.5 . . ?
H5S1 C5SA H5S3 109.5 . . ?
H5S2 C5SA H5S3 109.5 . . ?
C2SB C1SB H1S4 109.5 . . ?
C2SB C1SB H1S5 109.5 . . ?
H1S4 C1SB H1S5 109.5 . . ?
C2SB C1SB H1S6 109.5 . . ?
H1S4 C1SB H1S6 109.5 . . ?
H1S5 C1SB H1S6 109.5 . . ?
C1SB C2SB C3SB 120.5(2) . . ?
C1SB C2SB H2S3 107.2 . . ?
C3SB C2SB H2S3 107.2 . . ?
C1SB C2SB H2S4 107.2 . . ?
C3SB C2SB H2S4 107.2 . . ?
H2S3 C2SB H2S4 106.8 . . ?
C2SB C3SB C4SB 120.80(17) . . ?
C2SB C3SB H3S3 107.1 . . ?
C4SB C3SB H3S3 107.1 . . ?
C2SB C3SB H3S4 107.1 . . ?
C4SB C3SB H3S4 107.1 . . ?
H3S3 C3SB H3S4 106.8 . . ?
C5SB C4SB C3SB 97.0(2) . . ?
C5SB C4SB H4S3 112.4 . . ?
C3SB C4SB H4S3 112.4 . . ?
C5SB C4SB H4S4 112.4 . . ?
C3SB C4SB H4S4 112.3 . . ?
H4S3 C4SB H4S4 109.9 . . ?
C4SB C5SB H5S4 109.5 . . ?
C4SB C5SB H5S5 109.5 . . ?
H5S4 C5SB H5S5 109.5 . . ?
C4SB C5SB H5S6 109.5 . . ?
H5S4 C5SB H5S6 109.5 . . ?
H5S5 C5SB H5S6 109.5 . . ?
C2SC C1SC H1S7 109.5 . . ?
C2SC C1SC H1S8 109.5 . . ?
H1S7 C1SC H1S8 109.5 . . ?
C2SC C1SC H1S9 109.5 . . ?
H1S7 C1SC H1S9 109.5 . . ?
H1S8 C1SC H1S9 109.5 . . ?
C1SC C2SC C3SC 120.5(2) . . ?
C1SC C2SC H2S5 107.2 . . ?
C3SC C2SC H2S5 107.2 . . ?
C1SC C2SC H2S6 107.2 . . ?
C3SC C2SC H2S6 107.2 . . ?
H2S5 C2SC H2S6 106.8 . . ?
C2SC C3SC C4SC 120.80(17) . . ?
C2SC C3SC H3S5 107.1 . . ?
C4SC C3SC H3S5 107.1 . . ?
C2SC C3SC H3S6 107.1 . . ?
C4SC C3SC H3S6 107.1 . . ?
H3S5 C3SC H3S6 106.8 . . ?
C5SC C4SC C3SC 97.0(2) . . ?
C5SC C4SC H4S5 112.3 . . ?
C3SC C4SC H4S5 112.4 . . ?
C5SC C4SC H4S6 112.4 . . ?
C3SC C4SC H4S6 112.4 . . ?
H4S5 C4SC H4S6 109.9 . . ?
C4SC C5SC H5S7 109.5 . . ?
C4SC C5SC H5S8 109.5 . . ?
H5S7 C5SC H5S8 109.5 . . ?
C4SC C5SC H5S9 109.5 . . ?
H5S7 C5SC H5S9 109.5 . . ?
H5S8 C5SC H5S9 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
C2 N1 C100 N2 0.2(5) . . . . ?
C17 N1 C100 N2 -176.6(4) . . . . ?
C2 N1 C100 B1 -174.0(5) . . . . ?
C17 N1 C100 B1 9.1(7) . . . . ?
N1 C100 N2 C1 -1.5(5) . . . . ?
B1 C100 N2 C1 172.7(5) . . . . ?
N1 C100 N2 C10 -172.7(4) . . . . ?
B1 C100 N2 C10 1.5(8) . . . . ?
F6 C36 C37 F7 2.8(7) . . . . ?
C35 C36 C37 F7 -178.9(5) . . . . ?
F6 C36 C37 C38 -176.1(5) . . . . ?
C35 C36 C37 C38 2.2(8) . . . . ?
F8 C38 C37 F7 1.2(8) . . . . ?
C39 C38 C37 F7 -179.9(5) . . . . ?
F8 C38 C37 C36 -179.9(5) . . . . ?
C39 C38 C37 C36 -0.9(8) . . . . ?
F6 C36 C35 C40 174.9(4) . . . . ?
C37 C36 C35 C40 -3.3(7) . . . . ?
F6 C36 C35 B3 3.2(7) . . . . ?
C37 C36 C35 B3 -175.0(5) . . . . ?
C40 C35 B3 C47 30.0(7) . . . . ?
C36 C35 B3 C47 -159.6(5) . . . . ?
C40 C35 B3 C41 -90.3(6) . . . . ?
C36 C35 B3 C41 80.1(6) . . . . ?
C40 C35 B3 C17 148.0(5) . . . . ?
C36 C35 B3 C17 -41.6(7) . . . . ?
C2 N1 C17 C16 151.4(5) . . . . ?
C100 N1 C17 C16 -32.7(6) . . . . ?
C2 N1 C17 B3 -83.3(6) . . . . ?
C100 N1 C17 B3 92.6(5) . . . . ?
C15 C16 C17 N1 -146.4(4) . . . . ?
C11 C16 C17 N1 33.3(6) . . . . ?
C15 C16 C17 B3 92.3(5) . . . . ?
C11 C16 C17 B3 -88.0(6) . . . . ?
C47 B3 C17 N1 -62.3(5) . . . . ?
C41 B3 C17 N1 61.2(5) . . . . ?
C35 B3 C17 N1 175.7(4) . . . . ?
C47 B3 C17 C16 60.2(5) . . . . ?
C41 B3 C17 C16 -176.3(4) . . . . ?
C35 B3 C17 C16 -61.8(6) . . . . ?
C100 N2 C10 C9 -26.3(6) . . . . ?
C1 N2 C10 C9 164.5(5) . . . . ?
C100 N2 C10 B2 97.4(5) . . . . ?
C1 N2 C10 B2 -71.7(6) . . . . ?
N2 C10 B2 C18 -173.9(4) . . . . ?
C9 C10 B2 C18 -50.3(6) . . . . ?
N2 C10 B2 C28 73.7(5) . . . . ?
C9 C10 B2 C28 -162.8(4) . . . . ?
N2 C10 B2 C21 -61.1(5) . . . . ?
C9 C10 B2 C21 62.5(6) . . . . ?
C18 B2 C21 C26 18.0(7) . . . . ?
C28 B2 C21 C26 134.9(5) . . . . ?
C10 B2 C21 C26 -95.7(6) . . . . ?
C18 B2 C21 C22 -165.2(5) . . . . ?
C28 B2 C21 C22 -48.2(7) . . . . ?
C10 B2 C21 C22 81.1(6) . . . . ?
C22 C21 C26 C25 4.3(8) . . . . ?
B2 C21 C26 C25 -178.6(5) . . . . ?
C22 C21 C26 C27 -174.1(5) . . . . ?
B2 C21 C26 C27 3.0(8) . . . . ?
C21 C26 C25 C24 -3.3(9) . . . . ?
C27 C26 C25 C24 175.3(5) . . . . ?
C26 C25 C24 C23 0.5(9) . . . . ?
C49 C50 C51 F14 -179.0(5) . . . . ?
F13 C50 C51 F14 1.8(8) . . . . ?
C49 C50 C51 C52 -0.3(8) . . . . ?
F13 C50 C51 C52 -179.4(5) . . . . ?
F14 C51 C52 F15 -4.4(7) . . . . ?
C50 C51 C52 F15 176.8(5) . . . . ?
F14 C51 C52 C47 177.2(5) . . . . ?
C50 C51 C52 C47 -1.6(8) . . . . ?
F15 C52 C47 C48 -175.6(4) . . . . ?
C51 C52 C47 C48 2.7(8) . . . . ?
F15 C52 C47 B3 -0.9(8) . . . . ?
C51 C52 C47 B3 177.4(5) . . . . ?
C41 B3 C47 C52 150.5(5) . . . . ?
C35 B3 C47 C52 37.5(7) . . . . ?
C17 B3 C47 C52 -85.8(6) . . . . ?
C41 B3 C47 C48 -35.3(7) . . . . ?
C35 B3 C47 C48 -148.2(5) . . . . ?
C17 B3 C47 C48 88.4(5) . . . . ?
C52 C47 C48 F11 177.0(4) . . . . ?
B3 C47 C48 F11 2.1(7) . . . . ?
C52 C47 C48 C49 -2.2(7) . . . . ?
B3 C47 C48 C49 -177.1(5) . . . . ?
F11 C48 C49 F12 0.8(7) . . . . ?
C47 C48 C49 F12 -180.0(5) . . . . ?
F11 C48 C49 C50 -178.6(5) . . . . ?
C47 C48 C49 C50 0.7(8) . . . . ?
F13 C50 C49 C48 179.8(5) . . . . ?
C51 C50 C49 C48 0.7(8) . . . . ?
F13 C50 C49 F12 0.5(8) . . . . ?
C51 C50 C49 F12 -178.7(5) . . . . ?
F8 C38 C39 F9 -2.5(8) . . . . ?
C37 C38 C39 F9 178.6(5) . . . . ?
F8 C38 C39 C40 -179.8(5) . . . . ?
C37 C38 C39 C40 1.2(8) . . . . ?
F9 C39 C40 F10 1.2(7) . . . . ?
C38 C39 C40 F10 178.5(5) . . . . ?
F9 C39 C40 C35 179.8(5) . . . . ?
C38 C39 C40 C35 -2.9(9) . . . . ?
C36 C35 C40 F10 -177.8(4) . . . . ?
B3 C35 C40 F10 -6.7(8) . . . . ?
C36 C35 C40 C39 3.6(8) . . . . ?
B3 C35 C40 C39 174.8(5) . . . . ?
C100 N2 C1 C2 2.2(5) . . . . ?
C10 N2 C1 C2 172.1(5) . . . . ?
C100 N1 C2 C1 1.1(6) . . . . ?
C17 N1 C2 C1 177.4(5) . . . . ?
N2 C1 C2 N1 -2.0(5) . . . . ?
C19 N3 C18 N4 1.6(6) . . . . ?
C27 N3 C18 N4 -179.9(5) . . . . ?
C19 N3 C18 B2 177.2(5) . . . . ?
C27 N3 C18 B2 -4.3(8) . . . . ?
C28 B2 C18 N4 28.6(7) . . . . ?
C21 B2 C18 N4 156.5(5) . . . . ?
C10 B2 C18 N4 -88.2(6) . . . . ?
C28 B2 C18 N3 -146.1(5) . . . . ?
C21 B2 C18 N3 -18.3(7) . . . . ?
C10 B2 C18 N3 97.1(6) . . . . ?
C18 N3 C19 C20 -1.0(6) . . . . ?
C27 N3 C19 C20 -179.3(5) . . . . ?
N3 C19 C20 N4 0.0(7) . . . . ?
N3 C18 N4 C20 -1.7(6) . . . . ?
B2 C18 N4 C20 -177.3(5) . . . . ?
N3 C18 N4 C34 178.7(4) . . . . ?
B2 C18 N4 C34 3.1(8) . . . . ?
C19 C20 N4 C18 1.0(7) . . . . ?
C19 C20 N4 C34 -179.3(5) . . . . ?
C18 N4 C34 C33 -36.0(7) . . . . ?
C20 N4 C34 C33 144.4(5) . . . . ?
N4 C34 C33 C28 36.0(7) . . . . ?
N4 C34 C33 C32 -143.5(5) . . . . ?
C32 C33 C28 C29 -2.2(8) . . . . ?
C34 C33 C28 C29 178.3(5) . . . . ?
C32 C33 C28 B2 176.3(5) . . . . ?
C34 C33 C28 B2 -3.2(8) . . . . ?
C18 B2 C28 C29 151.4(5) . . . . ?
C21 B2 C28 C29 33.9(8) . . . . ?
C10 B2 C28 C29 -94.7(6) . . . . ?
C18 B2 C28 C33 -26.8(6) . . . . ?
C21 B2 C28 C33 -144.3(5) . . . . ?
C10 B2 C28 C33 87.1(6) . . . . ?
C33 C28 C29 C30 0.3(8) . . . . ?
B2 C28 C29 C30 -178.0(5) . . . . ?
C28 C29 C30 C31 1.4(9) . . . . ?
C29 C30 C31 C32 -1.3(9) . . . . ?
C30 C31 C32 C33 -0.5(9) . . . . ?
C28 C33 C32 C31 2.4(9) . . . . ?
C34 C33 C32 C31 -178.1(5) . . . . ?
C18 N3 C27 C26 26.9(7) . . . . ?
C19 N3 C27 C26 -155.0(5) . . . . ?
C21 C26 C27 N3 -26.2(7) . . . . ?
C25 C26 C27 N3 155.3(5) . . . . ?
C26 C21 C22 C23 -3.0(8) . . . . ?
B2 C21 C22 C23 -180.0(5) . . . . ?
C25 C24 C23 C22 0.8(9) . . . . ?
C21 C22 C23 C24 0.5(9) . . . . ?
N2 C10 C9 C4 34.0(7) . . . . ?
B2 C10 C9 C4 -88.2(6) . . . . ?
N2 C10 C9 C8 -154.9(4) . . . . ?
B2 C10 C9 C8 82.9(6) . . . . ?
C8 C9 C4 C5 0.1(7) . . . . ?
C10 C9 C4 C5 171.3(5) . . . . ?
C8 C9 C4 B1 173.6(4) . . . . ?
C10 C9 C4 B1 -15.3(7) . . . . ?
C9 C4 C5 C6 -0.6(7) . . . . ?
B1 C4 C5 C6 -173.5(5) . . . . ?
C4 C5 C6 C7 1.6(8) . . . . ?
C5 C6 C7 C8 -2.3(8) . . . . ?
C6 C7 C8 C9 1.9(8) . . . . ?
C4 C9 C8 C7 -0.8(7) . . . . ?
C10 C9 C8 C7 -172.4(5) . . . . ?
N2 C100 B1 C4 18.3(7) . . . . ?
N1 C100 B1 C4 -168.6(4) . . . . ?
N2 C100 B1 C11 -156.6(5) . . . . ?
N1 C100 B1 C11 16.5(7) . . . . ?
C5 C4 B1 C100 162.4(5) . . . . ?
C9 C4 B1 C100 -10.6(7) . . . . ?
C5 C4 B1 C11 -24.3(9) . . . . ?
C9 C4 B1 C11 162.7(6) . . . . ?
C15 C16 C11 C12 0.4(7) . . . . ?
C17 C16 C11 C12 -179.3(5) . . . . ?
C15 C16 C11 B1 170.1(5) . . . . ?
C17 C16 C11 B1 -9.5(7) . . . . ?
C100 B1 C11 C12 153.6(5) . . . . ?
C4 B1 C11 C12 -19.8(9) . . . . ?
C100 B1 C11 C16 -15.6(7) . . . . ?
C4 B1 C11 C16 171.0(5) . . . . ?
C11 C16 C15 C14 -1.6(7) . . . . ?
C17 C16 C15 C14 178.1(5) . . . . ?
C16 C15 C14 C13 2.3(8) . . . . ?
C15 C14 C13 C12 -1.7(8) . . . . ?
C14 C13 C12 C11 0.5(8) . . . . ?
C16 C11 C12 C13 0.2(8) . . . . ?
B1 C11 C12 C13 -169.0(5) . . . . ?
C43 C42 C41 C46 -4.3(8) . . . . ?
F5 C42 C41 C46 174.9(4) . . . . ?
C43 C42 C41 B3 -180.0(5) . . . . ?
F5 C42 C41 B3 -0.7(7) . . . . ?
C47 B3 C41 C42 -39.0(7) . . . . ?
C35 B3 C41 C42 80.4(6) . . . . ?
C17 B3 C41 C42 -157.7(5) . . . . ?
C47 B3 C41 C46 145.9(5) . . . . ?
C35 B3 C41 C46 -94.7(6) . . . . ?
C17 B3 C41 C46 27.2(7) . . . . ?
F5 C42 C43 C44 -177.8(5) . . . . ?
C41 C42 C43 C44 1.4(9) . . . . ?
F5 C42 C43 F4 -0.3(7) . . . . ?
C41 C42 C43 F4 178.9(5) . . . . ?
F4 C43 C44 F3 2.2(8) . . . . ?
C42 C43 C44 F3 179.8(5) . . . . ?
F4 C43 C44 C45 -177.3(5) . . . . ?
C42 C43 C44 C45 0.2(8) . . . . ?
F3 C44 C45 F2 -0.4(8) . . . . ?
C43 C44 C45 F2 179.2(5) . . . . ?
F3 C44 C45 C46 -178.1(5) . . . . ?
C43 C44 C45 C46 1.4(8) . . . . ?
F2 C45 C46 F1 -0.8(7) . . . . ?
C44 C45 C46 F1 177.0(5) . . . . ?
F2 C45 C46 C41 177.3(5) . . . . ?
C44 C45 C46 C41 -4.9(8) . . . . ?
C42 C41 C46 F1 -176.0(5) . . . . ?
B3 C41 C46 F1 -0.5(8) . . . . ?
C42 C41 C46 C45 5.9(7) . . . . ?
B3 C41 C46 C45 -178.5(5) . . . . ?
C54 C53 C58 C57 -2.8(10) . . . . ?
Cl3 C53 C58 C57 -178.5(5) . . . . ?
C54 C53 C58 Cl4 177.3(5) . . . . ?
Cl3 C53 C58 Cl4 1.6(8) . . . . ?
C53 C58 C57 C56 -0.1(11) . . . . ?
Cl4 C58 C57 C56 179.8(5) . . . . ?
C58 C57 C56 C55 0.5(11) . . . . ?
C58 C53 C54 C55 4.9(10) . . . . ?
Cl3 C53 C54 C55 -179.2(5) . . . . ?
C57 C56 C55 C54 2.0(12) . . . . ?
C53 C54 C55 C56 -4.7(11) . . . . ?
C106 C105 C104 C103 -0.4(10) . . . . ?
C102 C103 C104 C105 -0.2(9) . . . . ?
C104 C103 C102 C101 -0.8(10) . . . . ?
C104 C103 C102 Cl8 -179.1(5) . . . . ?
C103 C102 C101 C106 2.3(11) . . . . ?
Cl8 C102 C101 C106 -179.4(5) . . . . ?
C103 C102 C101 Cl7 179.0(5) . . . . ?
Cl8 C102 C101 Cl7 -2.8(8) . . . . ?
C102 C101 C106 C105 -2.8(10) . . . . ?
Cl7 C101 C106 C105 -179.5(5) . . . . ?
C104 C105 C106 C101 1.9(11) . . . . ?
C1SA C2SA C3SA C4SA 24.0(6) . . . . ?
C2SA C3SA C4SA C5SA -8.3(4) . . . . ?
C1SB C2SB C3SB C4SB -8.1(7) . . . . ?
C2SB C3SB C4SB C5SB -2.7(5) . . . . ?
C1SC C2SC C3SC C4SC 158.7(3) . . . . ?
C2SC C3SC C4SC C5SC 26.8(5) . . . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.083

