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

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

data_BICAACRADICAL_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2232950'
loop_
_audit_author_name
_audit_author_address
'Subrata Kundu'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2022-12-27 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_audit_creation_date             2022-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C46 H66 N2 O2, B F4'
_chemical_formula_sum            'C46 H66 B F4 N2 O2'
_chemical_formula_weight         765.867
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   21.147(3)
_cell_length_b                   19.542(3)
_cell_length_c                   12.709(2)
_cell_angle_alpha                90
_cell_angle_beta                 122.108(4)
_cell_angle_gamma                90
_cell_volume                     4448.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5585
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.273
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0988 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.9038.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       block
_exptl_crystal_F_000             1652.844
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9980
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49315
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9980
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.54
_diffrn_ambient_temperature      299.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -28
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2562
_reflns_number_total             5549
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.8537
_refine_diff_density_min         -0.4691
_refine_diff_density_rms         0.0977
_refine_ls_d_res_high            0.7481
_refine_ls_d_res_low             13.2047
_refine_ls_goodness_of_fit_ref   1.0410
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.0998
_refine_ls_restrained_S_all      1.0410
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1641P)²+3.6224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2815
_refine_ls_wR_factor_ref         0.3430
_olex2_refinement_description    
;
1. Others
 Fixed Sof: F4(0.5) F3(0.33333) F5(0.33333) F6(0.33333)
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b), C16(H16a,H16b), C19(H19a,H19b)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C4(H4)
2.d Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C9(H9a,H9b,H9c), C12(H12a,H12b,
 H12c), C11(H11a,H11b,H11c), C8(H8a,H8b,H8c), C23(H23a,H23b,H23c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
N1 N 0.72358(15) 0.31914(13) 0.6740(2) 0.0563(7) Uani 1.000000 1 . . .
O1 O 0.82860(18) 0.30337(17) 0.5715(3) 0.1008(10) Uani 1.000000 1 . . .
C1 C 0.77689(19) 0.27361(18) 0.7736(3) 0.0603(9) Uani 1.000000 1 . . .
C13 C 0.71285(19) 0.31865(16) 0.5637(3) 0.0573(8) Uani 1.000000 1 . . .
F2 F 0.5 0.6147(2) 0.25 0.1488(19) Uani 1.000000 2 S T P
F4 F 0.4672(6) 0.5064(6) 0.2899(11) 0.101(3) Uani 0.500000 1 . . .
C15 C 0.6775(2) 0.37137(19) 0.6952(3) 0.0661(10) Uani 1.000000 1 . . .
C6 C 0.8504(2) 0.2954(2) 0.8517(3) 0.0693(10) Uani 1.000000 1 . . .
B1 B 0.5 0.5451(3) 0.25 0.0605(14) Uani 1.000000 2 S T P
C2 C 0.7502(2) 0.21094(19) 0.7884(3) 0.0708(10) Uani 1.000000 1 . . .
C18 C 0.6549(2) 0.3667(2) 0.4725(3) 0.0752(12) Uani 1.000000 1 . . .
C14 C 0.7634(3) 0.27805(19) 0.5360(3) 0.0742(11) Uani 1.000000 1 . . .
C20 C 0.5955(2) 0.3551(2) 0.5992(4) 0.0852(13) Uani 1.000000 1 . . .
H20a H 0.5822(2) 0.3117(2) 0.6196(4) 0.1022(16) Uiso 1.000000 1 R . .
H20b H 0.5639(2) 0.3903(2) 0.6013(4) 0.1022(16) Uiso 1.000000 1 R . .
C16 C 0.6942(3) 0.4402(2) 0.6607(4) 0.0833(12) Uani 1.000000 1 . . .
H16a H 0.6630(3) 0.4748(2) 0.6655(4) 0.0999(15) Uiso 1.000000 1 R . .
H16b H 0.7459(3) 0.4521(2) 0.7198(4) 0.0999(15) Uiso 1.000000 1 R . .
C21 C 0.6951(3) 0.3686(2) 0.8271(4) 0.0845(13) Uani 1.000000 1 . . .
H21a H 0.7469(5) 0.3793(15) 0.8837(4) 0.1268(19) Uiso 1.000000 1 GR . .
H21b H 0.6647(13) 0.4011(11) 0.8370(9) 0.1268(19) Uiso 1.000000 1 GR . .
H21c H 0.6851(16) 0.3234(5) 0.8444(10) 0.1268(19) Uiso 1.000000 1 GR . .
C7 C 0.6705(3) 0.1862(2) 0.7091(4) 0.0852(12) Uani 1.000000 1 . . .
H7 H 0.6428(3) 0.2195(2) 0.6422(4) 0.1022(14) Uiso 1.000000 1 R . .
C5 C 0.8977(3) 0.2510(3) 0.9458(4) 0.0896(13) Uani 1.000000 1 . . .
H5 H 0.9471(3) 0.2640(3) 1.0000(4) 0.1075(16) Uiso 1.000000 1 R . .
C10 C 0.8807(2) 0.3631(3) 0.8415(4) 0.0877(12) Uani 1.000000 1 . . .
H10 H 0.8418(2) 0.3858(3) 0.7655(4) 0.1053(15) Uiso 1.000000 1 R . .
C3 C 0.8024(3) 0.1698(2) 0.8854(4) 0.0926(14) Uani 1.000000 1 . . .
H3 H 0.7875(3) 0.1275(2) 0.8984(4) 0.1111(16) Uiso 1.000000 1 R . .
C17 C 0.6803(3) 0.4397(2) 0.5295(4) 0.0970(15) Uani 1.000000 1 . . .
H17 H 0.6378(3) 0.4702(2) 0.4794(4) 0.1164(18) Uiso 1.000000 1 R . .
C22 C 0.6426(3) 0.3621(2) 0.3426(3) 0.1009(17) Uani 1.000000 1 . . .
H22a H 0.6893(5) 0.3683(19) 0.3483(6) 0.151(3) Uiso 1.000000 1 GR . .
H22b H 0.6224(19) 0.3180(8) 0.3075(14) 0.151(3) Uiso 1.000000 1 GR . .
H22c H 0.6082(17) 0.3971(13) 0.2907(11) 0.151(3) Uiso 1.000000 1 GR . .
C4 C 0.8752(3) 0.1900(3) 0.9622(4) 0.1030(16) Uani 1.000000 1 . . .
H4 H 0.9091(3) 0.1613(3) 1.0258(4) 0.124(2) Uiso 1.000000 1 R . .
C19 C 0.5823(3) 0.3511(3) 0.4687(4) 0.0986(16) Uani 1.000000 1 . . .
H19a H 0.5441(3) 0.3838(3) 0.4150(4) 0.1183(19) Uiso 1.000000 1 R . .
H19b H 0.5647(3) 0.3057(3) 0.4348(4) 0.1183(19) Uiso 1.000000 1 R . .
C9 C 0.6644(4) 0.1169(3) 0.6499(5) 0.1149(18) Uani 1.000000 1 . . .
H9a H 0.687(2) 0.1194(6) 0.601(3) 0.172(3) Uiso 1.000000 1 GR . .
H9b H 0.690(2) 0.0830(5) 0.7137(5) 0.172(3) Uiso 1.000000 1 GR . .
H9c H 0.6128(4) 0.1046(10) 0.597(3) 0.172(3) Uiso 1.000000 1 GR . .
C12 C 0.9013(3) 0.4106(3) 0.9523(5) 0.1187(18) Uani 1.000000 1 . . .
H12a H 0.8577(6) 0.4190(18) 0.956(2) 0.178(3) Uiso 1.000000 1 GR . .
H12b H 0.9389(18) 0.3890(10) 1.0281(6) 0.178(3) Uiso 1.000000 1 GR . .
H12c H 0.920(2) 0.4531(9) 0.942(2) 0.178(3) Uiso 1.000000 1 GR . .
C11 C 0.9494(3) 0.3534(3) 0.8312(6) 0.123(2) Uani 1.000000 1 . . .
H11a H 0.9869(10) 0.328(2) 0.902(2) 0.184(3) Uiso 1.000000 1 GR . .
H11b H 0.9352(6) 0.329(2) 0.756(2) 0.184(3) Uiso 1.000000 1 GR . .
H11c H 0.9690(15) 0.3973(3) 0.829(4) 0.184(3) Uiso 1.000000 1 GR . .
C8 C 0.6332(4) 0.1825(3) 0.7844(6) 0.130(2) Uani 1.000000 1 . . .
H8a H 0.6619(15) 0.153(2) 0.855(3) 0.195(3) Uiso 1.000000 1 GR . .
H8b H 0.631(3) 0.2275(5) 0.812(4) 0.195(3) Uiso 1.000000 1 GR . .
H8c H 0.5837(10) 0.164(2) 0.7332(15) 0.195(3) Uiso 1.000000 1 GR . .
C23 C 0.7412(5) 0.4657(3) 0.5196(7) 0.148(3) Uani 1.000000 1 . . .
H23a H 0.756(2) 0.5097(14) 0.559(5) 0.222(4) Uiso 1.000000 1 GR . .
H23b H 0.7826(12) 0.4346(15) 0.560(5) 0.222(4) Uiso 1.000000 1 GR . .
H23c H 0.7249(11) 0.470(3) 0.4335(7) 0.222(4) Uiso 1.000000 1 GR . .
F3 F 0.4378(9) 0.5206(8) 0.240(2) 0.112(7) Uani 0.333330 1 . . .
F5 F 0.5379(13) 0.5424(8) 0.3893(11) 0.151(7) Uani 0.333330 1 . . .
F6 F 0.5619(7) 0.5613(7) 0.3543(15) 0.141(5) Uani 0.333330 1 . . .


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
N1 C1 1.465(4) . ?
N1 C13 1.296(4) . ?
N1 C15 1.531(4) . ?
O1 C14 1.298(5) . ?
C1 C6 1.394(5) . ?
C1 C2 1.402(5) . ?
C13 C18 1.488(4) . ?
C13 C14 1.516(5) . ?
F2 B1 1.360(7) . ?
F2 F6 1.648(15) . ?
F2 F6 1.648(15) 2_655 ?
F4 B1 1.299(9) 2_655 ?
F4 F3 0.668(19) . ?
F4 F5 1.52(2) . ?
C15 C20 1.532(6) . ?
C15 C16 1.514(6) . ?
C15 C21 1.512(5) . ?
C6 C5 1.382(6) . ?
C6 C10 1.507(6) . ?
B1 F3 1.340(14) 2_655 ?
B1 F3 1.340(14) . ?
B1 F5 1.507(11) 2_655 ?
B1 F5 1.507(11) . ?
B1 F6 1.313(11) . ?
B1 F6 1.313(11) 2_655 ?
C2 C7 1.511(6) . ?
C2 C3 1.392(6) . ?
C18 C17 1.561(6) . ?
C18 C22 1.531(5) . ?
C18 C19 1.541(7) . ?
C14 C14 1.345(8) 7_656 ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C20 C19 1.530(6) . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C16 C17 1.531(6) . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?
C7 H7 0.9800 . ?
C7 C9 1.522(7) . ?
C7 C8 1.530(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.340(7) . ?
C10 H10 0.9800 . ?
C10 C12 1.544(7) . ?
C10 C11 1.538(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(7) . ?
C17 H17 0.9800 . ?
C17 C23 1.449(8) . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?
C4 H4 0.9300 . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
F3 F6 1.44(2) 2_655 ?
F5 F6 0.911(15) . ?

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
C13 N1 C1 122.8(2) . . ?
C15 N1 C1 121.5(2) . . ?
C15 N1 C13 115.7(2) . . ?
C6 C1 N1 119.0(3) . . ?
C2 C1 N1 117.8(3) . . ?
C2 C1 C6 123.2(3) . . ?
C18 C13 N1 115.8(3) . . ?
C14 C13 N1 121.1(3) . . ?
C14 C13 C18 122.7(3) . . ?
F6 F2 B1 50.7(4) . . ?
F6 F2 B1 50.7(4) 2_655 . ?
F6 F2 F6 101.4(8) 2_655 . ?
F3 F4 B1 79(2) . 2_655 ?
F5 F4 B1 64.0(6) . 2_655 ?
F5 F4 F3 127(2) . . ?
C20 C15 N1 106.1(3) . . ?
C16 C15 N1 105.8(3) . . ?
C16 C15 C20 107.1(3) . . ?
C21 C15 N1 111.5(3) . . ?
C21 C15 C20 112.6(3) . . ?
C21 C15 C16 113.3(3) . . ?
C5 C6 C1 116.4(4) . . ?
C10 C6 C1 124.9(3) . . ?
C10 C6 C5 118.7(4) . . ?
F4 B1 F2 125.7(6) 2_655 . ?
F4 B1 F2 125.7(6) . . ?
F4 B1 F4 108.7(11) . 2_655 ?
F3 B1 F2 111.0(7) 2_655 . ?
F3 B1 F2 111.0(7) . . ?
F3 B1 F4 117.0(6) 2_655 . ?
F3 B1 F4 29.3(8) 2_655 2_655 ?
F3 B1 F4 117.0(6) . 2_655 ?
F3 B1 F4 29.3(8) . . ?
F3 B1 F3 138.0(14) . 2_655 ?
F5 B1 F2 92.0(6) . . ?
F5 B1 F2 92.0(6) 2_655 . ?
F5 B1 F4 65.3(9) . . ?
F5 B1 F4 112.2(6) . 2_655 ?
F5 B1 F4 65.3(9) 2_655 2_655 ?
F5 B1 F4 112.2(6) 2_655 . ?
F5 B1 F3 89.6(9) 2_655 . ?
F5 B1 F3 89.6(9) . 2_655 ?
F5 B1 F3 89.0(10) 2_655 2_655 ?
F5 B1 F3 89.0(10) . . ?
F5 B1 F5 176.0(13) 2_655 . ?
F6 B1 F2 76.1(7) 2_655 . ?
F6 B1 F2 76.1(7) . . ?
F6 B1 F4 101.5(7) . . ?
F6 B1 F4 101.5(7) 2_655 2_655 ?
F6 B1 F4 94.7(7) . 2_655 ?
F6 B1 F4 94.7(7) 2_655 . ?
F6 B1 F3 65.8(10) . 2_655 ?
F6 B1 F3 125.7(9) . . ?
F6 B1 F3 125.7(9) 2_655 2_655 ?
F6 B1 F3 65.8(10) 2_655 . ?
F6 B1 F5 144.8(7) . 2_655 ?
F6 B1 F5 144.8(7) 2_655 . ?
F6 B1 F5 36.9(7) 2_655 2_655 ?
F6 B1 F5 36.9(7) . . ?
F6 B1 F6 152.1(13) 2_655 . ?
C7 C2 C1 125.1(3) . . ?
C3 C2 C1 115.9(4) . . ?
C3 C2 C7 118.9(4) . . ?
C17 C18 C13 106.1(3) . . ?
C22 C18 C13 113.6(3) . . ?
C22 C18 C17 111.9(4) . . ?
C19 C18 C13 107.1(3) . . ?
C19 C18 C17 106.7(3) . . ?
C19 C18 C22 111.0(4) . . ?
C13 C14 O1 118.0(3) . . ?
C14 C14 O1 122.3(5) 7_656 . ?
C14 C14 C13 119.3(5) 7_656 . ?
H20a C20 C15 109.5(2) . . ?
H20b C20 C15 109.53(18) . . ?
H20b C20 H20a 108.1 . . ?
C19 C20 C15 110.6(3) . . ?
C19 C20 H20a 109.5(3) . . ?
C19 C20 H20b 109.5(2) . . ?
H16a C16 C15 109.25(19) . . ?
H16b C16 C15 109.2(2) . . ?
H16b C16 H16a 107.9 . . ?
C17 C16 C15 111.8(3) . . ?
C17 C16 H16a 109.2(2) . . ?
C17 C16 H16b 109.2(3) . . ?
H21a C21 C15 109.5 . . ?
H21b C21 C15 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C15 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H7 C7 C2 107.8(2) . . ?
C9 C7 C2 112.6(4) . . ?
C9 C7 H7 107.8(3) . . ?
C8 C7 C2 111.2(4) . . ?
C8 C7 H7 107.8(3) . . ?
C8 C7 C9 109.3(4) . . ?
H5 C5 C6 118.7(3) . . ?
C4 C5 C6 122.6(5) . . ?
C4 C5 H5 118.7(3) . . ?
H10 C10 C6 108.0(2) . . ?
C12 C10 C6 112.0(4) . . ?
C12 C10 H10 108.0(3) . . ?
C11 C10 C6 111.3(4) . . ?
C11 C10 H10 108.0(3) . . ?
C11 C10 C12 109.4(4) . . ?
H3 C3 C2 119.2(3) . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.2(3) . . ?
C16 C17 C18 109.2(4) . . ?
H17 C17 C18 106.4(2) . . ?
H17 C17 C16 106.4(2) . . ?
C23 C17 C18 112.5(4) . . ?
C23 C17 C16 115.3(5) . . ?
C23 C17 H17 106.4(3) . . ?
H22a C22 C18 109.5 . . ?
H22b C22 C18 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C18 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
C3 C4 C5 120.1(4) . . ?
H4 C4 C5 119.9(3) . . ?
H4 C4 C3 119.9(3) . . ?
C20 C19 C18 110.6(3) . . ?
H19a C19 C18 109.5(2) . . ?
H19a C19 C20 109.5(2) . . ?
H19b C19 C18 109.5(2) . . ?
H19b C19 C20 109.5(3) . . ?
H19b C19 H19a 108.1 . . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H12a C12 C10 109.5 . . ?
H12b C12 C10 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C10 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H23a C23 C17 109.5 . . ?
H23b C23 C17 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C17 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
B1 F3 F4 72.0(17) 2_655 . ?
F6 F3 F4 127(2) 2_655 . ?
F6 F3 B1 56.2(8) 2_655 2_655 ?
B1 F5 F4 50.7(6) . . ?
F6 F5 F4 109.7(15) . . ?
F6 F5 B1 59.9(10) . . ?
B1 F6 F2 53.3(6) . . ?
F3 F6 F2 91.9(9) 2_655 . ?
F3 F6 B1 58.0(6) 2_655 . ?
F5 F6 F2 103.9(15) . . ?
F5 F6 B1 83.2(13) . . ?
F5 F6 F3 115.5(16) . 2_655 ?

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
N1 C1 C6 C5 178.4(3) . . . . ?
N1 C1 C6 C10 -0.7(4) . . . . ?
N1 C1 C2 C7 0.3(4) . . . . ?
N1 C1 C2 C3 -178.9(3) . . . . ?
N1 C13 C18 C17 58.7(4) . . . . ?
N1 C13 C18 C22 -177.9(4) . . . . ?
N1 C13 C18 C19 -54.9(4) . . . . ?
N1 C13 C14 O1 -77.5(4) . . . . ?
N1 C13 C14 C14 110.1(4) . . . 7_656 ?
N1 C15 C20 C19 -51.9(3) . . . . ?
N1 C15 C16 C17 54.0(3) . . . . ?
O1 C14 C13 C18 94.6(4) . . . . ?
O1 C14 C14 O1 180.0(5) . . 7_656 7_656 ?
O1 C14 C14 C13 7.9(4) . . 7_656 7_656 ?
C1 C6 C5 C4 0.4(4) . . . . ?
C1 C6 C10 C12 112.0(4) . . . . ?
C1 C6 C10 C11 -125.2(4) . . . . ?
C1 C2 C7 C9 124.1(4) . . . . ?
C1 C2 C7 C8 -112.8(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C13 C18 C17 C16 -53.7(3) . . . . ?
C13 C18 C17 C23 75.7(4) . . . . ?
C13 C18 C19 C20 54.8(3) . . . . ?
C13 C14 C14 C13 180.0(4) . . 7_656 7_656 ?
F2 B1 F4 F3 68(2) . . . . ?
F2 B1 F4 F3 68(2) . . 2_655 2_655 ?
F2 B1 F4 F5 -73.6(9) . . . . ?
F2 B1 F4 F5 -73.6(9) . . 2_655 2_655 ?
F2 B1 F3 F4 -126(3) . . . . ?
F2 B1 F3 F4 -126(3) . . 2_655 2_655 ?
F2 B1 F3 F6 62.9(13) . . . 2_655 ?
F2 B1 F3 F6 62.9(13) . . 2_655 . ?
F2 B1 F5 F4 128.8(10) . . . . ?
F2 B1 F5 F4 128.8(10) . . 2_655 2_655 ?
F2 B1 F5 F6 -63.4(18) . . . . ?
F2 B1 F5 F6 -63.4(18) . . 2_655 2_655 ?
F2 B1 F6 F3 -121.1(12) . . 2_655 . ?
F2 B1 F6 F3 -121.1(12) . . . 2_655 ?
F2 B1 F6 F5 113.0(14) . . 2_655 2_655 ?
F2 B1 F6 F5 113.0(14) . . . . ?
F2 F6 B1 F4 -124.2(6) . . . . ?
F2 F6 B1 F4 125.6(6) . . . 2_655 ?
F2 F6 B1 F4 -124.2(6) 2_655 . . . ?
F2 F6 B1 F4 125.6(6) . 2_655 2_655 . ?
F2 F6 B1 F3 -106.0(9) 2_655 . . . ?
F2 F6 B1 F3 -106.0(9) . . . . ?
F2 F6 B1 F3 121.1(9) . 2_655 2_655 . ?
F2 F6 B1 F3 121.1(9) . . . 2_655 ?
F2 F6 B1 F5 -113.0(12) 2_655 . . . ?
F2 F6 B1 F5 -113.0(12) . . . . ?
F2 F6 B1 F5 73(2) . . . 2_655 ?
F2 F6 B1 F5 73(2) . 2_655 2_655 . ?
F2 F6 B1 F6 0(4) . . . 2_655 ?
F2 F6 B1 F6 0(4) . 2_655 2_655 . ?
F2 F6 F3 F4 -54(2) . 2_655 . . ?
F2 F6 F3 F4 -54(2) . . 2_655 2_655 ?
F2 F6 F3 B1 -43.4(11) . . 2_655 . ?
F2 F6 F3 B1 -43.4(11) . 2_655 . 2_655 ?
F2 F6 F5 F4 59.4(11) . . . . ?
F2 F6 F5 F4 59.4(11) 2_655 . . . ?
F2 F6 F5 B1 49.4(10) 2_655 . . . ?
F2 F6 F5 B1 49.4(10) . . . . ?
F4 B1 F4 F3 -112(2) 2_655 . . . ?
F4 B1 F4 F5 106.4(9) 2_655 . . . ?
F4 B1 F3 F4 79.9(19) 2_655 . . . ?
F4 B1 F3 F6 -170.7(14) . 2_655 . 2_655 ?
F4 B1 F3 F6 -90.8(16) . 2_655 2_655 . ?
F4 B1 F5 F4 -101.1(10) 2_655 . . . ?
F4 B1 F5 F6 167.9(17) . 2_655 . . ?
F4 B1 F5 F6 66.8(18) 2_655 . . . ?
F4 B1 F6 F3 4.5(12) . 2_655 2_655 . ?
F4 B1 F6 F3 114.7(15) . 2_655 . 2_655 ?
F4 B1 F6 F5 -11.2(14) . 2_655 . . ?
F4 B1 F6 F5 -121.4(16) 2_655 . . . ?
F4 F3 B1 F4 79.9(19) . . 2_655 2_655 ?
F4 F3 B1 F3 54(4) . . 2_655 2_655 ?
F4 F3 B1 F5 142(2) . . 2_655 2_655 ?
F4 F3 B1 F5 -35(2) . . 2_655 . ?
F4 F3 B1 F6 171(2) . . 2_655 2_655 ?
F4 F3 B1 F6 -39(2) . . 2_655 . ?
F4 F3 F6 B1 -11(3) . . 2_655 2_655 ?
F4 F3 F6 F5 52(3) . . 2_655 2_655 ?
F4 F5 B1 F4 -101.1(5) . . . 2_655 ?
F4 F5 B1 F3 17.8(8) . . . . ?
F4 F5 B1 F3 -120.3(10) . . . 2_655 ?
F4 F5 B1 F6 -167.9(13) . . . . ?
F4 F5 B1 F6 60(2) . . . 2_655 ?
F4 F5 F6 B1 9.9(7) . . . . ?
F4 F5 F6 F3 -39.7(12) . . . 2_655 ?
C15 C20 C19 C18 -1.6(4) . . . . ?
C15 C16 C17 C18 -1.6(4) . . . . ?
C15 C16 C17 C23 -129.4(4) . . . . ?
C6 C5 C4 C3 -1.2(5) . . . . ?
B1 F3 F6 F5 63.1(19) . 2_655 . . ?
B1 F3 F6 F5 63.1(19) . . 2_655 2_655 ?
B1 F5 F6 F3 -49.6(13) . . . 2_655 ?
B1 F5 F6 F3 -49.6(13) . 2_655 2_655 . ?
C2 C3 C4 C5 0.7(5) . . . . ?


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

data_cdc_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2232951'
loop_
_audit_author_name
_audit_author_address
'Subrata Kundu'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2022-12-27 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_audit_creation_date             2022-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C42 H62 N2 O2, B F4'
_chemical_formula_sum            'C42 H62 B F4 N2 O2'
_chemical_formula_weight         713.75
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   9.5562(5)
_cell_length_b                   12.4168(7)
_cell_length_c                   18.0018(9)
_cell_angle_alpha                75.944(3)
_cell_angle_beta                 87.240(3)
_cell_angle_gamma                75.943(3)
_cell_volume                     2009.91(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7569
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1445 before and 0.0756 after correction.
The Ratio of minimum to maximum transmission is 0.8946.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.9999
_diffrn_reflns_Laue_measured_fraction_max 0.9953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65169
_diffrn_reflns_point_group_measured_fraction_full 0.9999
_diffrn_reflns_point_group_measured_fraction_max 0.9953
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.74
_diffrn_ambient_temperature      301.00
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -15
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4670
_reflns_number_total             10036
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.5661
_refine_diff_density_min         -0.4622
_refine_diff_density_rms         0.0981
_refine_ls_d_res_high            0.7477
_refine_ls_d_res_low             11.6971
_refine_ls_goodness_of_fit_ref   1.0506
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     476
_refine_ls_number_reflns         10036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0784
_refine_ls_restrained_S_all      1.0506
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1192P)²+0.5551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2669
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C33(H33), C11(H11), C40(H40), C18(H18)
1.b Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C4(H4a,H4b)
1.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C14(H14), C36(H36), C38(H38), C15(H15), C37(H37)
1.d Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C30(H30a,H30b,H30c), C29(H29a,H29b,
 H29c), C2(H2a,H2b,H2c), C41(H41a,H41b,H41c), C34(H34a,H34b,H34c), C12(H12a,
 H12b,H12c), C35(H35a,H35b,H35c), C42(H42a,H42b,H42c), C20(H20a,H20b,H20c),
 C3(H3a,H3b,H3c), C6(H6a,H6b,H6c), C19(H19a,H19b,H19c), C13(H13a,H13b,H13c),
 C7(H7a,H7b,H7c)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
O1 O 0.5658(2) 0.68680(18) 0.89298(12) 0.0569(6) Uani 1.000000 .
O2 O 0.7327(2) 0.65025(19) 0.72287(11) 0.0583(6) Uani 1.000000 .
N1 N 0.7413(2) 0.86125(18) 0.80132(13) 0.0401(5) Uani 1.000000 .
N2 N 0.5709(2) 0.48550(18) 0.72562(12) 0.0395(5) Uani 1.000000 .
C23 C 0.5853(3) 0.5265(2) 0.78574(15) 0.0372(6) Uani 1.000000 .
C8 C 0.7577(3) 0.7539(2) 0.83244(15) 0.0389(6) Uani 1.000000 .
C31 C 0.5833(3) 0.5435(2) 0.64561(15) 0.0413(6) Uani 1.000000 .
C22 C 0.6543(3) 0.6197(2) 0.77987(15) 0.0405(6) Uani 1.000000 .
C21 C 0.6446(3) 0.6842(2) 0.83751(16) 0.0409(6) Uani 1.000000 .
C39 C 0.4667(3) 0.6320(2) 0.61164(17) 0.0464(7) Uani 1.000000 .
C9 C 0.6205(3) 0.9337(2) 0.75156(17) 0.0435(7) Uani 1.000000 .
C10 C 0.4891(3) 0.9788(2) 0.78490(18) 0.0471(7) Uani 1.000000 .
C32 C 0.7066(3) 0.5073(3) 0.60475(16) 0.0475(7) Uani 1.000000 .
C24 C 0.5290(3) 0.4573(2) 0.85781(16) 0.0452(7) Uani 1.000000 .
C28 C 0.5115(3) 0.3788(2) 0.74581(17) 0.0480(7) Uani 1.000000 .
C17 C 0.6403(3) 0.9579(2) 0.67153(17) 0.0485(7) Uani 1.000000 .
C1 C 0.8610(3) 0.9092(3) 0.82759(19) 0.0524(8) Uani 1.000000 .
C5 C 0.8946(3) 0.7005(3) 0.87931(18) 0.0528(8) Uani 1.000000 .
C25 C 0.6286(4) 0.4246(3) 0.92800(17) 0.0548(8) Uani 1.000000 .
H25a H 0.7251(6) 0.3918(17) 0.9143(4) 0.0823(12) Uiso 1.000000 GR
H25b H 0.6276(19) 0.4915(4) 0.9459(8) 0.0823(12) Uiso 1.000000 GR
H25c H 0.5956(14) 0.3698(14) 0.9678(5) 0.0823(12) Uiso 1.000000 GR
C33 C 0.8446(3) 0.4241(3) 0.6406(2) 0.0577(8) Uani 1.000000 .
H33 H 0.8248(3) 0.3921(3) 0.6943(2) 0.0692(10) Uiso 1.000000 R
C11 C 0.4545(3) 0.9535(3) 0.86964(19) 0.0557(8) Uani 1.000000 .
H11 H 0.5382(3) 0.8995(3) 0.89781(19) 0.0668(10) Uiso 1.000000 R
C40 C 0.3369(3) 0.6845(3) 0.6547(2) 0.0558(8) Uani 1.000000 .
H40 H 0.3398(3) 0.6345(3) 0.7062(2) 0.0670(10) Uiso 1.000000 R
C27 C 0.5239(4) 0.3483(3) 0.83219(17) 0.0548(8) Uani 1.000000 .
H27a H 0.6109(4) 0.2891(3) 0.84884(17) 0.0657(10) Uiso 1.000000 R
H27b H 0.4416(4) 0.3199(3) 0.85465(17) 0.0657(10) Uiso 1.000000 R
C18 C 0.7726(4) 0.9063(3) 0.63009(18) 0.0566(8) Uani 1.000000 .
H18 H 0.8434(4) 0.8557(3) 0.66858(18) 0.0680(10) Uiso 1.000000 R
C16 C 0.5266(4) 1.0322(3) 0.62631(19) 0.0602(9) Uani 1.000000 .
H16 H 0.5374(4) 1.0508(3) 0.57345(19) 0.0722(11) Uiso 1.000000 R
C14 C 0.3798(4) 1.0519(3) 0.7346(2) 0.0585(9) Uani 1.000000 .
H14 H 0.2919(4) 1.0828(3) 0.7547(2) 0.0702(10) Uiso 1.000000 R
C36 C 0.7047(4) 0.5594(3) 0.52653(18) 0.0626(9) Uani 1.000000 .
H36 H 0.7841(4) 0.5364(3) 0.49721(18) 0.0751(11) Uiso 1.000000 R
C38 C 0.4740(4) 0.6794(3) 0.53343(18) 0.0604(9) Uani 1.000000 .
H38 H 0.3974(4) 0.7372(3) 0.50918(18) 0.0725(11) Uiso 1.000000 R
C26 C 0.3769(3) 0.5228(3) 0.87520(19) 0.0600(9) Uani 1.000000 .
H26a H 0.3822(5) 0.5937(9) 0.8859(13) 0.0899(13) Uiso 1.000000 GR
H26b H 0.3147(7) 0.5378(17) 0.8317(5) 0.0899(13) Uiso 1.000000 GR
H26c H 0.3390(10) 0.4774(9) 0.9189(8) 0.0899(13) Uiso 1.000000 GR
C30 C 0.6042(4) 0.2842(3) 0.7123(2) 0.0602(9) Uani 1.000000 .
H30a H 0.7007(7) 0.2648(14) 0.7324(10) 0.0904(13) Uiso 1.000000 GR
H30b H 0.5646(15) 0.2180(7) 0.7258(11) 0.0904(13) Uiso 1.000000 GR
H30c H 0.606(2) 0.3100(8) 0.6576(2) 0.0904(13) Uiso 1.000000 GR
C15 C 0.3979(4) 1.0794(3) 0.6574(2) 0.0644(10) Uani 1.000000 .
H15 H 0.3241(4) 1.1296(3) 0.6257(2) 0.0773(11) Uiso 1.000000 R
C29 C 0.3576(4) 0.4046(3) 0.7156(2) 0.0614(9) Uani 1.000000 .
H29a H 0.3240(9) 0.3355(5) 0.7272(12) 0.0921(14) Uiso 1.000000 GR
H29b H 0.2961(6) 0.4597(15) 0.7394(10) 0.0921(14) Uiso 1.000000 GR
H29c H 0.3558(5) 0.4347(18) 0.6611(3) 0.0921(14) Uiso 1.000000 GR
C4 C 0.9721(4) 0.7979(3) 0.8603(2) 0.0708(10) Uani 1.000000 .
H4a H 1.0470(4) 0.7837(3) 0.8232(2) 0.0849(13) Uiso 1.000000 R
H4b H 1.0166(4) 0.8031(3) 0.9062(2) 0.0849(13) Uiso 1.000000 R
C2 C 0.9211(4) 0.9863(3) 0.7619(2) 0.0697(10) Uani 1.000000 .
H2a H 0.8438(5) 1.0468(13) 0.7360(9) 0.1046(15) Uiso 1.000000 GR
H2b H 0.989(2) 1.0182(17) 0.7815(3) 0.1046(15) Uiso 1.000000 GR
H2c H 0.968(2) 0.9426(6) 0.7267(8) 0.1046(15) Uiso 1.000000 GR
C37 C 0.5905(5) 0.6428(3) 0.4918(2) 0.0684(10) Uani 1.000000 .
H37 H 0.5923(5) 0.6748(3) 0.4395(2) 0.0821(12) Uiso 1.000000 R
F2 F 0.0725(4) 0.2043(4) 0.7884(3) 0.1789(18) Uani 1.000000 .
C41 C 0.3461(4) 0.8013(3) 0.6637(2) 0.0724(10) Uani 1.000000 .
H41a H 0.4359(13) 0.7946(5) 0.6881(14) 0.1086(16) Uiso 1.000000 GR
H41b H 0.340(3) 0.8532(7) 0.6142(3) 0.1086(16) Uiso 1.000000 GR
H41c H 0.2676(17) 0.8299(10) 0.6945(13) 0.1086(16) Uiso 1.000000 GR
C34 C 0.8973(4) 0.3244(3) 0.6020(2) 0.0807(12) Uani 1.000000 .
H34a H 0.8185(8) 0.2912(16) 0.5969(15) 0.1210(18) Uiso 1.000000 GR
H34b H 0.934(3) 0.3519(5) 0.5523(7) 0.1210(18) Uiso 1.000000 GR
H34c H 0.972(2) 0.2676(12) 0.6328(9) 0.1210(18) Uiso 1.000000 GR
F3 F 0.1151(5) 0.3111(3) 0.8548(2) 0.1743(16) Uani 1.000000 .
C12 C 0.4213(4) 1.0629(3) 0.8997(2) 0.0764(11) Uani 1.000000 .
H12a H 0.5044(10) 1.0946(13) 0.8936(14) 0.1145(17) Uiso 1.000000 GR
H12b H 0.3413(19) 1.1175(9) 0.8714(11) 0.1145(17) Uiso 1.000000 GR
H12c H 0.397(3) 1.0446(5) 0.9530(5) 0.1145(17) Uiso 1.000000 GR
C35 C 0.9644(4) 0.4873(4) 0.6391(3) 0.0799(12) Uani 1.000000 .
H35a H 0.989(2) 0.516(2) 0.5870(3) 0.1198(18) Uiso 1.000000 GR
H35b H 0.9311(11) 0.5499(15) 0.6631(14) 0.1198(18) Uiso 1.000000 GR
H35c H 1.0477(11) 0.4356(7) 0.6662(14) 0.1198(18) Uiso 1.000000 GR
C42 C 0.1927(4) 0.6926(3) 0.6179(3) 0.0791(12) Uani 1.000000 .
H42a H 0.1809(14) 0.7488(17) 0.5700(8) 0.1186(17) Uiso 1.000000 GR
H42b H 0.1913(12) 0.6197(7) 0.6090(15) 0.1186(17) Uiso 1.000000 GR
H42c H 0.1155(4) 0.714(2) 0.6514(7) 0.1186(17) Uiso 1.000000 GR
C20 C 0.7361(5) 0.8357(3) 0.5783(2) 0.0756(11) Uani 1.000000 .
H20a H 0.693(3) 0.7773(15) 0.6082(4) 0.1135(17) Uiso 1.000000 GR
H20b H 0.670(2) 0.8845(5) 0.5388(9) 0.1135(17) Uiso 1.000000 GR
H20c H 0.8228(6) 0.8007(19) 0.5556(12) 0.1135(17) Uiso 1.000000 GR
C3 C 0.7993(4) 0.9773(4) 0.8857(2) 0.0810(12) Uani 1.000000 .
H3a H 0.8744(8) 1.003(2) 0.9048(13) 0.1215(18) Uiso 1.000000 GR
H3b H 0.725(2) 1.0422(14) 0.8620(5) 0.1215(18) Uiso 1.000000 GR
H3c H 0.759(3) 0.9299(8) 0.9274(8) 0.1215(18) Uiso 1.000000 GR
C6 C 0.9787(4) 0.5943(3) 0.8533(3) 0.0850(13) Uani 1.000000 .
H6a H 0.9255(16) 0.5361(10) 0.8658(16) 0.1275(19) Uiso 1.000000 GR
H6b H 0.992(3) 0.6141(7) 0.7989(4) 0.1275(19) Uiso 1.000000 GR
H6c H 1.0709(14) 0.5664(15) 0.8788(13) 0.1275(19) Uiso 1.000000 GR
C19 C 0.8429(5) 0.9988(4) 0.5807(2) 0.0864(13) Uani 1.000000 .
H19a H 0.7824(16) 1.0401(17) 0.5369(9) 0.1296(19) Uiso 1.000000 GR
H19b H 0.854(3) 1.0506(15) 0.6105(6) 0.1296(19) Uiso 1.000000 GR
H19c H 0.9357(14) 0.9631(4) 0.5639(14) 0.1296(19) Uiso 1.000000 GR
C13 C 0.3239(4) 0.8989(3) 0.8846(2) 0.0797(12) Uani 1.000000 .
H13a H 0.2376(6) 0.9557(7) 0.8656(15) 0.1196(18) Uiso 1.000000 GR
H13b H 0.3372(15) 0.8379(16) 0.8589(13) 0.1196(18) Uiso 1.000000 GR
H13c H 0.3156(18) 0.869(2) 0.9387(3) 0.1196(18) Uiso 1.000000 GR
C7 C 0.8605(5) 0.6661(4) 0.9647(2) 0.0916(14) Uani 1.000000 .
H7a H 0.793(3) 0.7285(10) 0.9790(5) 0.137(2) Uiso 1.000000 GR
H7b H 0.819(3) 0.6008(17) 0.9743(4) 0.137(2) Uiso 1.000000 GR
H7c H 0.9477(7) 0.647(3) 0.9943(2) 0.137(2) Uiso 1.000000 GR
F1 F -0.1058(4) 0.3174(5) 0.8271(2) 0.241(3) Uani 1.000000 .
F4 F 0.0262(6) 0.1737(5) 0.9124(3) 0.224(2) Uani 1.000000 .
B1 B 0.0200(5) 0.2524(5) 0.8449(3) 0.0778(13) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.223(3) . ?
O2 C22 1.278(3) . ?
N1 C8 1.288(3) . ?
N1 C9 1.465(3) . ?
N1 C1 1.551(4) . ?
N2 C23 1.328(3) . ?
N2 C31 1.459(3) . ?
N2 C28 1.524(3) . ?
C23 C22 1.446(4) . ?
C23 C24 1.525(4) . ?
C8 C21 1.528(4) . ?
C8 C5 1.508(4) . ?
C31 C39 1.402(4) . ?
C31 C32 1.397(4) . ?
C22 C21 1.443(4) . ?
C39 C40 1.525(4) . ?
C39 C38 1.393(4) . ?
C9 C10 1.414(4) . ?
C9 C17 1.412(4) . ?
C10 C11 1.518(4) . ?
C10 C14 1.402(4) . ?
C32 C33 1.522(4) . ?
C32 C36 1.399(4) . ?
C24 C25 1.532(4) . ?
C24 C27 1.545(4) . ?
C24 C26 1.542(4) . ?
C28 C27 1.512(4) . ?
C28 C30 1.522(4) . ?
C28 C29 1.525(4) . ?
C17 C18 1.521(4) . ?
C17 C16 1.388(4) . ?
C1 C4 1.529(5) . ?
C1 C2 1.515(4) . ?
C1 C3 1.512(5) . ?
C5 C4 1.528(4) . ?
C5 C6 1.535(5) . ?
C5 C7 1.534(5) . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.532(5) . ?
C33 C35 1.534(5) . ?
C11 H11 0.9800 . ?
C11 C12 1.540(5) . ?
C11 C13 1.543(5) . ?
C40 H40 0.9800 . ?
C40 C41 1.521(5) . ?
C40 C42 1.528(5) . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C18 H18 0.9800 . ?
C18 C20 1.528(5) . ?
C18 C19 1.544(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.382(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.362(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.359(5) . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?
C15 H15 0.9300 . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
C37 H37 0.9300 . ?
F2 B1 1.320(6) . ?
C41 H41a 0.9600 . ?
C41 H41b 0.9600 . ?
C41 H41c 0.9600 . ?
C34 H34a 0.9600 . ?
C34 H34b 0.9600 . ?
C34 H34c 0.9600 . ?
F3 B1 1.337(6) . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C35 H35a 0.9600 . ?
C35 H35b 0.9600 . ?
C35 H35c 0.9600 . ?
C42 H42a 0.9600 . ?
C42 H42b 0.9600 . ?
C42 H42c 0.9600 . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C6 H6a 0.9600 . ?
C6 H6b 0.9600 . ?
C6 H6c 0.9600 . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C7 H7a 0.9600 . ?
C7 H7b 0.9600 . ?
C7 H7c 0.9600 . ?
F1 B1 1.281(5) . ?
F4 B1 1.356(6) . ?

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
C9 N1 C8 125.6(2) . . ?
C1 N1 C8 111.6(2) . . ?
C1 N1 C9 122.7(2) . . ?
C31 N2 C23 125.7(2) . . ?
C28 N2 C23 113.4(2) . . ?
C28 N2 C31 120.1(2) . . ?
C22 C23 N2 121.7(2) . . ?
C24 C23 N2 110.6(2) . . ?
C24 C23 C22 127.5(2) . . ?
C21 C8 N1 126.7(2) . . ?
C5 C8 N1 114.0(2) . . ?
C5 C8 C21 118.3(2) . . ?
C39 C31 N2 118.0(2) . . ?
C32 C31 N2 119.7(3) . . ?
C32 C31 C39 122.3(3) . . ?
C23 C22 O2 122.0(2) . . ?
C21 C22 O2 114.2(2) . . ?
C21 C22 C23 123.9(2) . . ?
C8 C21 O1 114.1(2) . . ?
C22 C21 O1 130.4(3) . . ?
C22 C21 C8 115.4(2) . . ?
C40 C39 C31 124.9(3) . . ?
C38 C39 C31 117.4(3) . . ?
C38 C39 C40 117.6(3) . . ?
C10 C9 N1 119.3(3) . . ?
C17 C9 N1 118.7(3) . . ?
C17 C9 C10 122.0(3) . . ?
C11 C10 C9 126.1(3) . . ?
C14 C10 C9 116.7(3) . . ?
C14 C10 C11 117.1(3) . . ?
C33 C32 C31 124.6(3) . . ?
C36 C32 C31 116.4(3) . . ?
C36 C32 C33 118.7(3) . . ?
C25 C24 C23 114.5(2) . . ?
C27 C24 C23 101.2(2) . . ?
C27 C24 C25 109.3(2) . . ?
C26 C24 C23 109.3(2) . . ?
C26 C24 C25 110.9(2) . . ?
C26 C24 C27 111.3(3) . . ?
C27 C28 N2 101.0(2) . . ?
C30 C28 N2 111.1(2) . . ?
C30 C28 C27 111.1(3) . . ?
C29 C28 N2 111.1(2) . . ?
C29 C28 C27 114.1(3) . . ?
C29 C28 C30 108.5(3) . . ?
C18 C17 C9 125.9(3) . . ?
C16 C17 C9 117.1(3) . . ?
C16 C17 C18 116.9(3) . . ?
C4 C1 N1 100.2(2) . . ?
C2 C1 N1 112.6(3) . . ?
C2 C1 C4 112.0(3) . . ?
C3 C1 N1 109.1(3) . . ?
C3 C1 C4 114.4(3) . . ?
C3 C1 C2 108.4(3) . . ?
C4 C5 C8 101.4(2) . . ?
C6 C5 C8 110.0(3) . . ?
C6 C5 C4 112.5(3) . . ?
C7 C5 C8 110.8(3) . . ?
C7 C5 C4 112.8(3) . . ?
C7 C5 C6 109.2(3) . . ?
H25a C25 C24 109.5 . . ?
H25b C25 C24 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C24 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H33 C33 C32 107.82(16) . . ?
C34 C33 C32 113.4(3) . . ?
C34 C33 H33 107.8(2) . . ?
C35 C33 C32 110.2(3) . . ?
C35 C33 H33 107.8(2) . . ?
C35 C33 C34 109.6(3) . . ?
H11 C11 C10 108.64(16) . . ?
C12 C11 C10 111.3(3) . . ?
C12 C11 H11 108.6(2) . . ?
C13 C11 C10 110.5(3) . . ?
C13 C11 H11 108.64(19) . . ?
C13 C11 C12 109.0(3) . . ?
H40 C40 C39 107.37(16) . . ?
C41 C40 C39 111.0(3) . . ?
C41 C40 H40 107.4(2) . . ?
C42 C40 C39 113.1(3) . . ?
C42 C40 H40 107.4(2) . . ?
C42 C40 C41 110.4(3) . . ?
C28 C27 C24 108.0(2) . . ?
H27a C27 C24 110.11(17) . . ?
H27a C27 C28 110.11(18) . . ?
H27b C27 C24 110.11(16) . . ?
H27b C27 C28 110.11(17) . . ?
H27b C27 H27a 108.4 . . ?
H18 C18 C17 108.27(17) . . ?
C20 C18 C17 111.7(3) . . ?
C20 C18 H18 108.27(19) . . ?
C19 C18 C17 111.9(3) . . ?
C19 C18 H18 108.3(2) . . ?
C19 C18 C20 108.2(3) . . ?
H16 C16 C17 119.0(2) . . ?
C15 C16 C17 122.1(3) . . ?
C15 C16 H16 119.0(2) . . ?
H14 C14 C10 118.9(2) . . ?
C15 C14 C10 122.3(3) . . ?
C15 C14 H14 118.9(2) . . ?
H36 C36 C32 118.9(2) . . ?
C37 C36 C32 122.2(3) . . ?
C37 C36 H36 118.9(2) . . ?
H38 C38 C39 119.3(2) . . ?
C37 C38 C39 121.4(3) . . ?
C37 C38 H38 119.3(2) . . ?
H26a C26 C24 109.5 . . ?
H26b C26 C24 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C24 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H30a C30 C28 109.5 . . ?
H30b C30 C28 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C28 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
C14 C15 C16 119.7(3) . . ?
H15 C15 C16 120.2(2) . . ?
H15 C15 C14 120.2(2) . . ?
H29a C29 C28 109.5 . . ?
H29b C29 C28 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C28 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
C5 C4 C1 108.3(3) . . ?
H4a C4 C1 110.0(2) . . ?
H4a C4 C5 110.0(2) . . ?
H4b C4 C1 110.05(19) . . ?
H4b C4 C5 110.05(19) . . ?
H4b C4 H4a 108.4 . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C38 C37 C36 120.2(3) . . ?
H37 C37 C36 119.9(2) . . ?
H37 C37 C38 119.9(2) . . ?
H41a C41 C40 109.5 . . ?
H41b C41 C40 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C40 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H34a C34 C33 109.5 . . ?
H34b C34 C33 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C33 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H35a C35 C33 109.5 . . ?
H35b C35 C33 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C33 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H42a C42 C40 109.5 . . ?
H42b C42 C40 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C40 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
H20a C20 C18 109.5 . . ?
H20b C20 C18 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C18 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H3a C3 C1 109.5 . . ?
H3b C3 C1 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C1 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H6a C6 C5 109.5 . . ?
H6b C6 C5 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C5 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H19a C19 C18 109.5 . . ?
H19b C19 C18 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C18 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H13a C13 C11 109.5 . . ?
H13b C13 C11 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C11 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H7a C7 C5 109.5 . . ?
H7b C7 C5 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C5 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
F3 B1 F2 104.7(5) . . ?
F1 B1 F2 110.3(4) . . ?
F1 B1 F3 112.1(5) . . ?
F4 B1 F2 111.6(5) . . ?
F4 B1 F3 103.4(4) . . ?
F4 B1 F1 114.1(5) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
