# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_t-buczcf3ob
_database_code_depnum_ccdc_archive 'CCDC 1907693'
loop_
_audit_author_name
_audit_author_address
'Ajay Kumar'
;University of Ulsan
South Korea
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H49 B F3 N'
_chemical_formula_weight         671.66

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'

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

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

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

_cell_length_a                   21.8781(5)
_cell_length_b                   12.9628(3)
_cell_length_c                   13.6764(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.1506(14)
_cell_angle_gamma                90
_cell_volume                     3805.43(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6124
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.24

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.425
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39103
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9424
_reflns_number_gt                6284
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0978P)²+2.6920P] 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         9424
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2214
_refine_ls_wR_factor_gt          0.1943
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_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
F1 F 0.44994(9) 0.10079(16) 0.9847(2) 0.1000(8) Uani 1 1 d . . . . .
F2 F 0.38586(12) 0.02550(15) 1.05796(17) 0.0936(7) Uani 1 1 d . . . . .
F3 F 0.38843(11) -0.01242(15) 0.90986(17) 0.0934(8) Uani 1 1 d . . . . .
N1 N 0.29789(8) 0.39125(13) 1.04255(13) 0.0298(4) Uani 1 1 d . . . . .
B1 B 0.21697(11) 0.4014(2) 0.82617(19) 0.0331(5) Uani 1 1 d . . . . .
C1 C 0.40817(10) 0.45913(18) 1.06463(18) 0.0368(5) Uani 1 1 d . . . . .
H1A H 0.423425 0.405315 1.028724 0.044 Uiso 1 1 calc R U . . .
C2 C 0.44674(10) 0.53913(18) 1.10617(19) 0.0393(5) Uani 1 1 d . . . . .
H2A H 0.488933 0.538894 1.098239 0.047 Uiso 1 1 calc R U . . .
C3 C 0.42615(10) 0.62030(16) 1.15935(18) 0.0343(5) Uani 1 1 d . . . . .
C4 C 0.36427(9) 0.61928(16) 1.17110(16) 0.0316(4) Uani 1 1 d . . . . .
H4A H 0.349035 0.673142 1.206971 0.038 Uiso 1 1 calc R U . . .
C5 C 0.21423(9) 0.56712(16) 1.17094(16) 0.0310(4) Uani 1 1 d . . . . .
H5A H 0.223640 0.630127 1.206120 0.037 Uiso 1 1 calc R U . . .
C6 C 0.15492(10) 0.52490(17) 1.16052(16) 0.0327(5) Uani 1 1 d . . . . .
C7 C 0.14382(10) 0.42871(18) 1.11262(17) 0.0350(5) Uani 1 1 d . . . . .
H7A H 0.104128 0.397449 1.108446 0.042 Uiso 1 1 calc R U . . .
C8 C 0.18829(10) 0.37786(17) 1.07141(16) 0.0325(5) Uani 1 1 d . . . . .
H8A H 0.179753 0.312687 1.039970 0.039 Uiso 1 1 calc R U . . .
C9 C 0.34669(9) 0.45990(16) 1.07699(16) 0.0293(4) Uani 1 1 d . . . . .
C10 C 0.32467(9) 0.53958(15) 1.13043(15) 0.0285(4) Uani 1 1 d . . . . .
C11 C 0.25981(9) 0.51779(15) 1.13024(15) 0.0273(4) Uani 1 1 d . . . . .
C12 C 0.24566(9) 0.42504(15) 1.07748(15) 0.0278(4) Uani 1 1 d . . . . .
C13 C 0.29901(9) 0.30973(15) 0.97290(16) 0.0302(4) Uani 1 1 d . . . . .
C14 C 0.34038(10) 0.22948(17) 1.00317(18) 0.0359(5) Uani 1 1 d . . . . .
H14A H 0.365274 0.229708 1.068309 0.043 Uiso 1 1 calc R U . . .
C15 C 0.34540(10) 0.14893(17) 0.93832(19) 0.0388(5) Uani 1 1 d . . . . .
C16 C 0.30779(11) 0.14621(19) 0.8452(2) 0.0444(6) Uani 1 1 d . . . . .
H16A H 0.310985 0.090926 0.800845 0.053 Uiso 1 1 calc R U . . .
C17 C 0.26543(11) 0.22458(19) 0.81694(19) 0.0420(5) Uani 1 1 d . . . . .
H17A H 0.238659 0.220466 0.753480 0.050 Uiso 1 1 calc R U . . .
C18 C 0.26001(10) 0.31016(17) 0.87760(17) 0.0338(5) Uani 1 1 d . . . . .
C19 C 0.23297(10) 0.51679(17) 0.85494(16) 0.0325(5) Uani 1 1 d . . . . .
C20 C 0.29334(10) 0.55765(19) 0.85911(18) 0.0394(5) Uani 1 1 d . . . . .
C21 C 0.30740(12) 0.6568(2) 0.8941(2) 0.0515(7) Uani 1 1 d . . . . .
H21A H 0.348165 0.682951 0.895867 0.062 Uiso 1 1 calc R U . . .
C22 C 0.26441(13) 0.71829(19) 0.9262(2) 0.0534(7) Uani 1 1 d . . . . .
C23 C 0.20437(12) 0.68057(19) 0.91869(19) 0.0452(6) Uani 1 1 d . . . . .
H23A H 0.173843 0.722969 0.939503 0.054 Uiso 1 1 calc R U . . .
C24 C 0.18755(10) 0.58322(18) 0.88184(17) 0.0356(5) Uani 1 1 d . . . . .
C25 C 0.34321(12) 0.4991(2) 0.8200(2) 0.0520(7) Uani 1 1 d . . . . .
H25A H 0.327532 0.430483 0.797684 0.078 Uiso 1 1 calc R U . . .
H25B H 0.354370 0.536742 0.763860 0.078 Uiso 1 1 calc R U . . .
H25C H 0.380101 0.491892 0.873084 0.078 Uiso 1 1 calc R U . . .
C26 C 0.28198(18) 0.8236(2) 0.9700(4) 0.0955(14) Uani 1 1 d . . . . .
H26A H 0.245437 0.856088 0.988667 0.143 Uiso 1 1 calc R U . . .
H26B H 0.315019 0.816557 1.029209 0.143 Uiso 1 1 calc R U . . .
H26C H 0.296886 0.866600 0.920485 0.143 Uiso 1 1 calc R U . . .
C27 C 0.12011(11) 0.5522(2) 0.8730(2) 0.0458(6) Uani 1 1 d . . . . .
H27A H 0.114196 0.482020 0.846105 0.069 Uiso 1 1 calc R U . . .
H27B H 0.108855 0.554392 0.938881 0.069 Uiso 1 1 calc R U . . .
H27C H 0.093555 0.600015 0.828102 0.069 Uiso 1 1 calc R U . . .
C28 C 0.15965(10) 0.37471(18) 0.73977(17) 0.0374(5) Uani 1 1 d . . . . .
C29 C 0.15469(13) 0.4219(2) 0.6457(2) 0.0513(7) Uani 1 1 d . . . . .
C30 C 0.10187(14) 0.4054(3) 0.5716(2) 0.0590(8) Uani 1 1 d . . . . .
H30A H 0.099631 0.437219 0.508448 0.071 Uiso 1 1 calc R U . . .
C31 C 0.05304(12) 0.3447(3) 0.5870(2) 0.0544(7) Uani 1 1 d . . . . .
C32 C 0.05851(11) 0.2963(2) 0.6775(2) 0.0476(6) Uani 1 1 d . . . . .
H32A H 0.025734 0.252593 0.688902 0.057 Uiso 1 1 calc R U . . .
C33 C 0.11075(11) 0.30916(19) 0.75352(18) 0.0399(5) Uani 1 1 d . . . . .
C34 C 0.2061(2) 0.4891(4) 0.6210(3) 0.0947(14) Uani 1 1 d . . . . .
H34A H 0.239944 0.493923 0.679269 0.142 Uiso 1 1 calc R U . . .
H34B H 0.221924 0.458715 0.565164 0.142 Uiso 1 1 calc R U . . .
H34C H 0.189637 0.558177 0.602475 0.142 Uiso 1 1 calc R U . . .
C35 C -0.00399(14) 0.3300(3) 0.5064(2) 0.0786(11) Uani 1 1 d . . . . .
H35A H 0.000454 0.370411 0.447548 0.118 Uiso 1 1 calc R U . . .
H35B H -0.008484 0.256846 0.488480 0.118 Uiso 1 1 calc R U . . .
H35C H -0.040983 0.353333 0.530649 0.118 Uiso 1 1 calc R U . . .
C36 C 0.11047(12) 0.2541(2) 0.8510(2) 0.0524(7) Uani 1 1 d . . . . .
H36A H 0.149294 0.268978 0.897926 0.079 Uiso 1 1 calc R U . . .
H36B H 0.074982 0.277978 0.878964 0.079 Uiso 1 1 calc R U . . .
H36C H 0.106939 0.179545 0.839129 0.079 Uiso 1 1 calc R U . . .
C37 C 0.39196(13) 0.0655(2) 0.9720(2) 0.0536(7) Uani 1 1 d . . . . .
C38 C 0.46906(10) 0.70901(18) 1.2043(2) 0.0419(6) Uani 1 1 d . . . . .
C39 C 0.53634(12) 0.6934(3) 1.1963(3) 0.0697(10) Uani 1 1 d . . . . .
H39A H 0.551198 0.627408 1.227052 0.105 Uiso 1 1 calc R U . . .
H39B H 0.539806 0.692861 1.125937 0.105 Uiso 1 1 calc R U . . .
H39C H 0.561656 0.749643 1.230778 0.105 Uiso 1 1 calc R U . . .
C40 C 0.46850(16) 0.7169(3) 1.3174(3) 0.0783(11) Uani 1 1 d . . . . .
H40A H 0.425662 0.727154 1.326891 0.117 Uiso 1 1 calc R U . . .
H40B H 0.485213 0.653088 1.350653 0.117 Uiso 1 1 calc R U . . .
H40C H 0.494283 0.775369 1.345935 0.117 Uiso 1 1 calc R U . . .
C41 C 0.44443(15) 0.8106(2) 1.1574(3) 0.0798(11) Uani 1 1 d . . . . .
H41A H 0.400806 0.819010 1.163410 0.120 Uiso 1 1 calc R U . . .
H41B H 0.469218 0.867523 1.191601 0.120 Uiso 1 1 calc R U . . .
H41C H 0.447367 0.810742 1.086761 0.120 Uiso 1 1 calc R U . . .
C42 C 0.10417(11) 0.5795(2) 1.2040(2) 0.0442(6) Uani 1 1 d . . . . .
C43 C 0.10898(12) 0.6964(2) 1.1950(2) 0.0521(7) Uani 1 1 d . . . . .
H43A H 0.150302 0.719256 1.229238 0.078 Uiso 1 1 calc R U . . .
H43B H 0.102750 0.715660 1.124468 0.078 Uiso 1 1 calc R U . . .
H43C H 0.076990 0.729426 1.225529 0.078 Uiso 1 1 calc R U . . .
C44 C 0.1138(2) 0.5541(3) 1.3156(3) 0.0863(12) Uani 1 1 d . . . . .
H44A H 0.110965 0.479334 1.324308 0.129 Uiso 1 1 calc R U . . .
H44B H 0.154915 0.578348 1.349158 0.129 Uiso 1 1 calc R U . . .
H44C H 0.081508 0.588441 1.344527 0.129 Uiso 1 1 calc R U . . .
C45 C 0.03913(13) 0.5480(3) 1.1496(4) 0.0994(17) Uani 1 1 d . . . . .
H45A H 0.034463 0.473083 1.153907 0.149 Uiso 1 1 calc R U . . .
H45B H 0.007723 0.582305 1.180475 0.149 Uiso 1 1 calc R U . . .
H45C H 0.033482 0.568539 1.079414 0.149 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C37 1.328(3) . ?
F2 C37 1.315(4) . ?
F3 C37 1.312(3) . ?
N1 C12 1.392(3) . ?
N1 C9 1.400(3) . ?
N1 C13 1.426(3) . ?
B1 C19 1.569(3) . ?
B1 C28 1.586(3) . ?
B1 C18 1.588(3) . ?
C1 C2 1.387(3) . ?
C1 C9 1.388(3) . ?
C2 C3 1.402(3) . ?
C3 C4 1.394(3) . ?
C3 C38 1.536(3) . ?
C4 C10 1.393(3) . ?
C5 C11 1.388(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.408(3) . ?
C6 C42 1.531(3) . ?
C7 C8 1.382(3) . ?
C8 C12 1.384(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.446(3) . ?
C11 C12 1.406(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.413(3) . ?
C14 C15 1.388(3) . ?
C15 C16 1.377(3) . ?
C15 C37 1.496(3) . ?
C16 C17 1.379(3) . ?
C17 C18 1.404(3) . ?
C19 C20 1.414(3) . ?
C19 C24 1.416(3) . ?
C20 C21 1.385(4) . ?
C20 C25 1.510(3) . ?
C21 C22 1.369(4) . ?
C22 C23 1.387(4) . ?
C22 C26 1.510(4) . ?
C23 C24 1.382(3) . ?
C24 C27 1.511(3) . ?
C28 C33 1.407(3) . ?
C28 C29 1.410(4) . ?
C29 C30 1.398(4) . ?
C29 C34 1.511(4) . ?
C30 C31 1.375(4) . ?
C31 C32 1.372(4) . ?
C31 C35 1.509(4) . ?
C32 C33 1.398(3) . ?
C33 C36 1.513(4) . ?
C38 C39 1.511(3) . ?
C38 C41 1.517(4) . ?
C38 C40 1.552(5) . ?
C42 C43 1.525(4) . ?
C42 C45 1.528(4) . ?
C42 C44 1.536(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 N1 C9 107.93(16) . . ?
C12 N1 C13 125.72(17) . . ?
C9 N1 C13 125.83(17) . . ?
C19 B1 C28 120.0(2) . . ?
C19 B1 C18 120.95(19) . . ?
C28 B1 C18 118.9(2) . . ?
C2 C1 C9 118.2(2) . . ?
C1 C2 C3 122.8(2) . . ?
C4 C3 C2 117.99(19) . . ?
C4 C3 C38 119.55(19) . . ?
C2 C3 C38 122.46(19) . . ?
C10 C4 C3 120.26(19) . . ?
C11 C5 C6 120.4(2) . . ?
C5 C6 C7 118.05(19) . . ?
C5 C6 C42 120.7(2) . . ?
C7 C6 C42 121.18(19) . . ?
C8 C7 C6 122.72(19) . . ?
C7 C8 C12 117.8(2) . . ?
C1 C9 N1 130.44(19) . . ?
C1 C9 C10 120.48(19) . . ?
N1 C9 C10 109.08(17) . . ?
C4 C10 C9 120.27(18) . . ?
C4 C10 C11 132.82(19) . . ?
C9 C10 C11 106.91(18) . . ?
C5 C11 C12 119.72(18) . . ?
C5 C11 C10 133.61(19) . . ?
C12 C11 C10 106.65(17) . . ?
C8 C12 N1 129.47(19) . . ?
C8 C12 C11 121.05(19) . . ?
N1 C12 C11 109.36(17) . . ?
C14 C13 C18 121.37(19) . . ?
C14 C13 N1 116.77(18) . . ?
C18 C13 N1 121.86(18) . . ?
C15 C14 C13 120.0(2) . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 C37 121.0(2) . . ?
C14 C15 C37 118.7(2) . . ?
C15 C16 C17 119.3(2) . . ?
C16 C17 C18 123.1(2) . . ?
C17 C18 C13 115.9(2) . . ?
C17 C18 B1 115.9(2) . . ?
C13 C18 B1 127.73(19) . . ?
C20 C19 C24 117.3(2) . . ?
C20 C19 B1 121.9(2) . . ?
C24 C19 B1 120.74(19) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 C25 117.5(2) . . ?
C19 C20 C25 122.1(2) . . ?
C22 C21 C20 122.1(2) . . ?
C21 C22 C23 118.1(2) . . ?
C21 C22 C26 121.0(3) . . ?
C23 C22 C26 120.9(3) . . ?
C24 C23 C22 122.1(2) . . ?
C23 C24 C19 119.9(2) . . ?
C23 C24 C27 117.3(2) . . ?
C19 C24 C27 122.7(2) . . ?
C33 C28 C29 117.2(2) . . ?
C33 C28 B1 123.0(2) . . ?
C29 C28 B1 119.7(2) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 C34 118.2(3) . . ?
C28 C29 C34 121.6(2) . . ?
C31 C30 C29 122.3(3) . . ?
C32 C31 C30 117.7(2) . . ?
C32 C31 C35 121.1(3) . . ?
C30 C31 C35 121.1(3) . . ?
C31 C32 C33 122.1(3) . . ?
C32 C33 C28 120.4(2) . . ?
C32 C33 C36 117.2(2) . . ?
C28 C33 C36 122.4(2) . . ?
F3 C37 F2 105.8(3) . . ?
F3 C37 F1 106.6(3) . . ?
F2 C37 F1 106.1(3) . . ?
F3 C37 C15 113.9(2) . . ?
F2 C37 C15 112.3(2) . . ?
F1 C37 C15 111.5(2) . . ?
C39 C38 C41 110.9(3) . . ?
C39 C38 C3 113.5(2) . . ?
C41 C38 C3 109.9(2) . . ?
C39 C38 C40 106.0(2) . . ?
C41 C38 C40 107.1(3) . . ?
C3 C38 C40 109.0(2) . . ?
C43 C42 C45 107.4(3) . . ?
C43 C42 C6 111.2(2) . . ?
C45 C42 C6 111.4(2) . . ?
C43 C42 C44 107.1(3) . . ?
C45 C42 C44 111.2(3) . . ?
C6 C42 C44 108.5(2) . . ?

_refine_diff_density_max         0.459
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.057

