# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1414031'
_audit_update_record             
;
2015-07-21 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;
_audit_creation_date             2015-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C20 H34 B2 N2'
_chemical_formula_sum            'C20 H34 B2 N2'
_chemical_formula_weight         324.15
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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'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 0.215599998832
'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'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'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 -11.5290002823
'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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_measurement_temperature    150
_cell_length_a                   10.4675(5)
_cell_length_b                   14.4066(8)
_cell_length_c                   13.3847(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.212(2)
_cell_angle_gamma                90
_cell_volume                     1868.64(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6563
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.17
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.1520
_exptl_crystal_density_meas      .
_exptl_crystal_description       prism
_exptl_crystal_F_000             712.2161
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30438
_diffrn_reflns_theta_full        24.9997
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_diffrn_ambient_temperature      148.78
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -7
_reflns_number_gt                2411
_reflns_number_total             3286
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.8341
_refine_diff_density_min         -0.5713
_refine_diff_density_rms         0.1183
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.5937
_refine_ls_goodness_of_fit_ref   1.0800
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0958
_refine_ls_restrained_S_all      1.0800
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+8.3280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1934
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Uiso: H2(0.05)
 Fixed X: H2(1.02525)
 Fixed Y: H2(0.06508)
 Fixed Z: H2(0.27811)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C17(H17), C5(H5), C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b), C12(H12a,H12b), C14(H14a,H14b), C15(H15a,H15b), C8(H8a,H8b),
 C6(H6a,H6b), C18(H18a,H18b), C11(H11a,H11b), C16(H16a,H16b), C19(H19a,H19b),
 C7(H7a,H7b), C10(H10a,H10b)
3.c Me refined with riding coordinates:
 C4(H4a,H4b,H4c)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2a)
;
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
N1 N 1.0205(3) 0.1784(2) 0.4044(3) 0.0188(8) Uani 1.000000 .
N2 N 0.8367(3) 0.1659(2) 0.4417(3) 0.0209(8) Uani 1.000000 .
B2 B 0.8835(4) 0.0591(4) 0.2827(4) 0.0201(10) Uani 1.000000 .
B1 B 1.1036(5) 0.1472(3) 0.3348(4) 0.0190(10) Uani 1.000000 .
C1 C 0.9008(4) 0.1324(3) 0.3775(3) 0.0184(9) Uani 1.000000 .
C13 C 1.2506(4) 0.1024(3) 0.3977(3) 0.0180(9) Uani 1.000000 .
H13 H 1.2418(4) 0.0539(3) 0.4482(3) 0.0215(11) Uiso 1.000000 R
C17 C 1.1159(4) 0.2223(3) 0.2523(4) 0.0286(11) Uani 1.000000 .
H17 H 1.0224(4) 0.2487(3) 0.2110(4) 0.0343(13) Uiso 1.000000 R
C20 C 1.3463(4) 0.1806(3) 0.4645(3) 0.0269(10) Uani 1.000000 .
H20a H 1.3158(4) 0.1985(3) 0.5234(3) 0.0323(12) Uiso 1.000000 R
H20b H 1.4411(4) 0.1556(3) 0.4983(3) 0.0323(12) Uiso 1.000000 R
C4 C 0.7018(4) 0.1386(3) 0.4419(4) 0.0320(11) Uani 1.000000 .
H4a H 0.6823(4) 0.1745(3) 0.4967(4) 0.0480(17) Uiso 1.000000 R
H4b H 0.6301(4) 0.1508(3) 0.3708(4) 0.0480(17) Uiso 1.000000 R
H4c H 0.7028(4) 0.0723(3) 0.4584(4) 0.0480(17) Uiso 1.000000 R
C3 C 0.9187(4) 0.2322(3) 0.5087(4) 0.0268(10) Uani 1.000000 .
H3 H 0.8987(4) 0.2661(3) 0.5619(4) 0.0322(12) Uiso 1.000000 R
C5 C 0.8826(4) -0.0495(3) 0.3064(3) 0.0244(10) Uani 1.000000 .
H5 H 0.9515(4) -0.0625(3) 0.3806(3) 0.0293(12) Uiso 1.000000 R
C9 C 0.7759(4) 0.0799(3) 0.1634(3) 0.0254(10) Uani 1.000000 .
H9 H 0.7810(4) 0.1472(3) 0.1471(3) 0.0305(12) Uiso 1.000000 R
C12 C 0.7365(5) -0.0744(3) 0.3022(4) 0.0323(11) Uani 1.000000 .
H12a H 0.7297(5) -0.1428(3) 0.3051(4) 0.0387(13) Uiso 1.000000 R
H12b H 0.7267(5) -0.0491(3) 0.3677(4) 0.0387(13) Uiso 1.000000 R
C14 C 1.3026(5) 0.0565(3) 0.3164(4) 0.0335(12) Uani 1.000000 .
H14a H 1.3979(5) 0.0341(3) 0.3561(4) 0.0403(14) Uiso 1.000000 R
H14b H 1.2444(5) 0.0014(3) 0.2856(4) 0.0403(14) Uiso 1.000000 R
C15 C 1.3026(5) 0.1180(4) 0.2235(4) 0.0363(13) Uani 1.000000 .
H15a H 1.3826(5) 0.1606(4) 0.2505(4) 0.0436(15) Uiso 1.000000 R
H15b H 1.3143(5) 0.0784(4) 0.1671(4) 0.0436(15) Uiso 1.000000 R
C2 C 1.0329(4) 0.2409(3) 0.4858(4) 0.0262(10) Uani 1.000000 .
H2a H 1.1077(4) 0.2822(3) 0.5194(4) 0.0314(12) Uiso 1.000000 R
C10 C 0.6307(4) 0.0585(3) 0.1623(4) 0.0306(11) Uani 1.000000 .
C8 C 0.8134(5) 0.0216(4) 0.0817(3) 0.0375(13) Uani 1.000000 .
H8a H 0.7391(5) 0.0291(4) 0.0097(3) 0.0450(15) Uiso 1.000000 R
H8b H 0.8990(5) 0.0474(4) 0.0775(3) 0.0450(15) Uiso 1.000000 R
C6 C 0.9238(5) -0.1040(3) 0.2240(4) 0.0354(12) Uani 1.000000 .
H6a H 1.0213(5) -0.0900(3) 0.2368(4) 0.0424(14) Uiso 1.000000 R
H6b H 0.9173(5) -0.1713(3) 0.2365(4) 0.0424(14) Uiso 1.000000 R
C18 C 1.2102(5) 0.3002(3) 0.3204(4) 0.0395(13) Uani 1.000000 .
H18a H 1.2257(5) 0.3458(3) 0.2708(4) 0.0473(15) Uiso 1.000000 R
H18b H 1.1612(5) 0.3327(3) 0.3606(4) 0.0473(15) Uiso 1.000000 R
C11 C 0.6141(5) -0.0392(3) 0.2028(4) 0.0320(11) Uani 1.000000 .
H11a H 0.5984(5) -0.0837(3) 0.1430(4) 0.0384(13) Uiso 1.000000 R
H11b H 0.5304(5) -0.0394(3) 0.2204(4) 0.0384(13) Uiso 1.000000 R
C16 C 1.1698(5) 0.1757(4) 0.1726(4) 0.0406(14) Uani 1.000000 .
H16a H 1.0965(5) 0.1346(4) 0.1245(4) 0.0487(16) Uiso 1.000000 R
H16b H 1.1868(5) 0.2245(4) 0.1271(4) 0.0487(16) Uiso 1.000000 R
C19 C 1.3509(4) 0.2677(3) 0.4011(4) 0.0367(12) Uani 1.000000 .
H19a H 1.3926(4) 0.3186(3) 0.4528(4) 0.0440(15) Uiso 1.000000 R
H19b H 1.4120(4) 0.2556(3) 0.3613(4) 0.0440(15) Uiso 1.000000 R
C7 C 0.8353(5) -0.0823(4) 0.1064(4) 0.0379(13) Uani 1.000000 .
H7a H 0.7441(5) -0.1124(4) 0.0878(4) 0.0455(15) Uiso 1.000000 R
H7b H 0.8796(5) -0.1098(4) 0.0597(4) 0.0455(15) Uiso 1.000000 R
H2 H 1.025250 0.065080 0.278110 0.050000 Uiso 1.000000 .
H10a H 0.6084(4) 0.1050(3) 0.2077(4) 0.0367(13) Uiso 1.000000 R
H10b H 0.5627(4) 0.0658(3) 0.0876(4) 0.0367(13) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 B1 1.562(5) . ?
N1 C1 1.341(5) . ?
N1 C2 1.381(5) . ?
N2 C1 1.363(5) . ?
N2 C4 1.468(5) . ?
N2 C3 1.368(5) . ?
B2 C1 1.607(6) . ?
B2 C5 1.598(7) . ?
B2 C9 1.597(6) . ?
B1 C13 1.586(6) . ?
B1 C17 1.586(6) . ?
C13 C20 1.548(6) . ?
C13 C14 1.538(6) . ?
C17 C18 1.544(7) . ?
C17 C16 1.537(7) . ?
C20 C19 1.525(7) . ?
C3 C2 1.346(6) . ?
C5 C12 1.551(6) . ?
C5 C6 1.542(6) . ?
C9 C10 1.545(6) . ?
C9 C8 1.542(6) . ?
C12 C11 1.543(7) . ?
C14 C15 1.527(7) . ?
C15 C16 1.540(7) . ?
C10 C11 1.541(6) . ?
C8 C7 1.532(7) . ?
C6 C7 1.527(7) . ?
C18 C19 1.534(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
C1 N1 B1 111.8(3) . . ?
C2 N1 B1 138.6(3) . . ?
C2 N1 C1 109.5(3) . . ?
C4 N2 C1 127.6(4) . . ?
C3 N2 C1 108.9(3) . . ?
C3 N2 C4 123.5(4) . . ?
C5 B2 C1 119.6(3) . . ?
C9 B2 C1 119.5(4) . . ?
C9 B2 C5 109.1(4) . . ?
C13 B1 N1 116.6(3) . . ?
C17 B1 N1 115.5(4) . . ?
C17 B1 C13 109.2(3) . . ?
N2 C1 N1 106.7(3) . . ?
B2 C1 N1 110.6(3) . . ?
B2 C1 N2 142.7(4) . . ?
C20 C13 B1 107.2(3) . . ?
C14 C13 B1 109.3(3) . . ?
C14 C13 C20 113.4(3) . . ?
C18 C17 B1 106.7(4) . . ?
C16 C17 B1 109.4(4) . . ?
C16 C17 C18 114.0(4) . . ?
C19 C20 C13 115.3(3) . . ?
C2 C3 N2 107.9(4) . . ?
C12 C5 B2 107.4(3) . . ?
C6 C5 B2 109.4(4) . . ?
C6 C5 C12 113.3(4) . . ?
C10 C9 B2 106.9(3) . . ?
C8 C9 B2 109.6(4) . . ?
C8 C9 C10 113.4(4) . . ?
C11 C12 C5 116.2(4) . . ?
C15 C14 C13 115.8(4) . . ?
C16 C15 C14 113.3(4) . . ?
C3 C2 N1 106.9(4) . . ?
C11 C10 C9 114.8(4) . . ?
C7 C8 C9 115.9(4) . . ?
C7 C6 C5 114.1(4) . . ?
C19 C18 C17 115.0(4) . . ?
C10 C11 C12 115.9(4) . . ?
C15 C16 C17 115.8(4) . . ?
C18 C19 C20 114.8(4) . . ?
C6 C7 C8 113.9(4) . . ?
B1 H2 B2 112.8(3) . . ?

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

data_jf052_0m
_database_code_depnum_ccdc_archive 'CCDC 1414032'
_audit_update_record             
;
2015-07-21 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;
_audit_creation_date             2015-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C20 H33 B2 I N2'
_chemical_formula_sum            'C20 H33 B2 I N2'
_chemical_formula_weight         450.05
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
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'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 0.0030380000826
'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 0.215599998832
'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'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'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 -11.5290002823
'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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_measurement_temperature    150
_cell_length_a                   14.5093(5)
_cell_length_b                   7.7961(3)
_cell_length_c                   18.6255(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.364(1)
_cell_angle_gamma                90
_cell_volume                     2021.50(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9913
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0447 before and 0.0286 after correction.
The Ratio of minimum to maximum transmission is 0.9523.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4786
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             918.6018
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40385
_diffrn_reflns_theta_full        24.9989
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_ambient_temperature      149.7
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -17
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -10
_reflns_number_gt                3414
_reflns_number_total             3555
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.4034
_refine_diff_density_min         -0.2901
_refine_diff_density_rms         0.0522
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             12.8821
_refine_ls_goodness_of_fit_ref   1.0518
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0143
_refine_ls_restrained_S_all      1.0518
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+1.4274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0412
_olex2_refinement_description    
;
;
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
I1 I 0.196767(8) 0.689907(13) 1.044902(6) 0.01791(5) Uani 1.000000 .
C102 C 0.35896(12) 0.8371(2) 0.96649(10) 0.0180(4) Uani 1.000000 .
N2 N 0.19353(10) 1.13728(18) 0.97768(8) 0.0163(3) Uani 1.000000 .
C1 C -0.17575(14) 0.9012(3) 0.76982(11) 0.0309(5) Uani 1.000000 .
C2 C -0.13103(14) 0.8196(3) 0.84679(11) 0.0262(4) Uani 1.000000 .
C3 C -0.03226(12) 0.7275(2) 0.85626(10) 0.0191(4) Uani 1.000000 .
N3 N 0.08539(10) 1.00133(18) 0.89240(8) 0.0154(3) Uani 1.000000 .
C5 C 0.17744(11) 0.9917(2) 0.93670(9) 0.0145(3) Uani 1.000000 .
B3 B 0.24377(13) 0.8268(2) 0.94076(11) 0.0149(4) Uani 1.000000 .
C7 C 0.38850(13) 0.9451(3) 0.90705(10) 0.0227(4) Uani 1.000000 .
C8 C 0.35373(13) 0.8710(3) 0.82787(10) 0.0214(4) Uani 1.000000 .
C9 C 0.40305(13) 0.6548(3) 0.97496(11) 0.0231(4) Uani 1.000000 .
C10 C 0.36196(13) 0.5269(2) 0.91121(10) 0.0227(4) Uani 1.000000 .
C11 C 0.25265(12) 0.5340(2) 0.87752(10) 0.0184(4) Uani 1.000000 .
C12 C 0.21320(12) 0.7177(2) 0.86515(9) 0.0146(3) Uani 1.000000 .
C13 C 0.11168(13) 1.2363(2) 0.96120(10) 0.0209(4) Uani 1.000000 .
C14 C -0.04018(13) 0.5692(2) 0.80510(10) 0.0222(4) Uani 1.000000 .
C15 C -0.06237(13) 0.6073(2) 0.72106(10) 0.0224(4) Uani 1.000000 .
C16 C -0.00770(14) 0.7602(3) 0.70152(10) 0.0224(4) Uani 1.000000 .
C17 C -0.00441(13) 0.9210(2) 0.75048(9) 0.0212(4) Uani 1.000000 .
C18 C -0.10566(15) 1.0049(3) 0.73886(11) 0.0303(4) Uani 1.000000 .
C19 C 0.28260(14) 1.1808(2) 1.03493(11) 0.0216(4) Uani 1.000000 .
C20 C 0.24721(13) 0.8188(2) 0.80530(10) 0.0185(4) Uani 1.000000 .
B1 B 0.02843(13) 0.8734(3) 0.83535(10) 0.0162(4) Uani 1.000000 .
C101 C 0.04504(14) 1.1530(2) 0.90822(11) 0.0208(4) Uani 1.000000 .
H102 H 0.3849(13) 0.897(2) 1.0141(11) 0.014(4) Uiso 1.000000 .
H7a H 0.4566(15) 0.958(3) 0.9196(11) 0.024(5) Uiso 1.000000 .
H10a H 0.3790(13) 0.410(3) 0.9294(11) 0.020(5) Uiso 1.000000 .
H19a H 0.3348(16) 1.178(2) 1.0132(12) 0.025(5) Uiso 1.000000 .
H15a H -0.1293(15) 0.623(3) 0.6990(11) 0.021(5) Uiso 1.000000 .
H16a H 0.0585(15) 0.726(2) 0.7057(10) 0.020(5) Uiso 1.000000 .
H3 H -0.0080(15) 0.691(2) 0.9068(13) 0.025(5) Uiso 1.000000 .
H2a H -0.1213(14) 0.907(3) 0.8859(11) 0.021(5) Uiso 1.000000 .
H8a H 0.3936(15) 0.772(3) 0.8245(11) 0.022(5) Uiso 1.000000 .
H19b H 0.2757(16) 1.297(3) 1.0532(13) 0.029(6) Uiso 1.000000 .
H11a H 0.2353(12) 0.470(2) 0.8318(10) 0.013(4) Uiso 1.000000 .
H12 H 0.1452(15) 0.707(2) 0.8455(11) 0.015(5) Uiso 1.000000 .
H7b H 0.3635(14) 1.061(3) 0.9078(11) 0.022(5) Uiso 1.000000 .
H14a H -0.0873(15) 0.492(3) 0.8134(11) 0.024(5) Uiso 1.000000 .
H10b H 0.3915(14) 0.546(3) 0.8715(12) 0.025(5) Uiso 1.000000 .
H9a H 0.3956(14) 0.606(3) 1.0195(12) 0.026(5) Uiso 1.000000 .
H2b H -0.1752(18) 0.735(3) 0.8565(13) 0.040(6) Uiso 1.000000 .
H101 H -0.0136(17) 1.180(2) 0.8873(12) 0.023(5) Uiso 1.000000 .
H11b H 0.2222(13) 0.479(2) 0.9092(11) 0.015(4) Uiso 1.000000 .
H9b H 0.4697(17) 0.666(3) 0.9818(13) 0.035(6) Uiso 1.000000 .
H20a H 0.2076(14) 0.924(3) 0.7945(10) 0.020(5) Uiso 1.000000 .
H8b H 0.3625(14) 0.956(3) 0.7917(12) 0.027(5) Uiso 1.000000 .
H14b H 0.0215(15) 0.507(3) 0.8221(11) 0.027(5) Uiso 1.000000 .
H16b H -0.0347(16) 0.791(3) 0.6499(14) 0.033(6) Uiso 1.000000 .
H19c H 0.2937(15) 1.099(3) 1.0739(13) 0.031(6) Uiso 1.000000 .
H1a H -0.2048(16) 0.811(3) 0.7334(13) 0.031(6) Uiso 1.000000 .
H15b H -0.0469(15) 0.503(3) 0.6960(12) 0.029(5) Uiso 1.000000 .
H17 H 0.0351(15) 1.004(3) 0.7364(11) 0.027(5) Uiso 1.000000 .
H13 H 0.1096(15) 1.337(3) 0.9836(12) 0.026(6) Uiso 1.000000 .
H1b H -0.2254(16) 0.974(3) 0.7734(12) 0.035(6) Uiso 1.000000 .
H18a H -0.0958(16) 1.112(3) 0.7600(13) 0.038(6) Uiso 1.000000 .
H18b H -0.1325(16) 1.024(3) 0.6839(13) 0.038(6) Uiso 1.000000 .
H20b H 0.2331(14) 0.753(3) 0.7590(12) 0.021(5) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 B3 2.4722(19) . ?
C102 B3 1.606(3) . ?
C102 C7 1.544(3) . ?
C102 C9 1.549(3) . ?
C102 H102 0.979(19) . ?
N2 C5 1.351(2) . ?
N2 C13 1.377(2) . ?
N2 C19 1.465(2) . ?
C1 C2 1.535(3) . ?
C1 C18 1.533(3) . ?
C1 H1a 0.99(2) . ?
C1 H1b 0.93(2) . ?
C2 C3 1.568(3) . ?
C2 H2a 0.98(2) . ?
C2 H2b 0.97(3) . ?
C3 C14 1.543(3) . ?
C3 B1 1.554(3) . ?
C3 H3 0.95(2) . ?
N3 C5 1.360(2) . ?
N3 B1 1.521(2) . ?
N3 C101 1.387(2) . ?
C5 B3 1.595(2) . ?
B3 C12 1.597(2) . ?
C7 C8 1.531(3) . ?
C7 H7a 0.95(2) . ?
C7 H7b 0.97(2) . ?
C8 C20 1.538(2) . ?
C8 H8a 0.98(2) . ?
C8 H8b 0.98(2) . ?
C9 C10 1.536(3) . ?
C9 H9a 0.95(2) . ?
C9 H9b 0.94(2) . ?
C10 C11 1.533(2) . ?
C10 H10a 0.98(2) . ?
C10 H10b 0.96(2) . ?
C11 C12 1.535(2) . ?
C11 H11a 0.959(19) . ?
C11 H11b 0.93(2) . ?
C12 C20 1.555(2) . ?
C12 H12 0.95(2) . ?
C13 C101 1.339(3) . ?
C13 H13 0.89(2) . ?
C14 C15 1.536(3) . ?
C14 H14a 0.96(2) . ?
C14 H14b 0.99(2) . ?
C15 C16 1.531(3) . ?
C15 H15a 0.95(2) . ?
C15 H15b 0.99(2) . ?
C16 C17 1.543(3) . ?
C16 H16a 0.98(2) . ?
C16 H16b 0.96(2) . ?
C17 C18 1.567(3) . ?
C17 B1 1.562(2) . ?
C17 H17 0.95(2) . ?
C18 H18a 0.91(3) . ?
C18 H18b 1.00(2) . ?
C19 H19a 0.95(2) . ?
C19 H19b 0.98(2) . ?
C19 H19c 0.95(2) . ?
C20 H20a 0.99(2) . ?
C20 H20b 0.98(2) . ?
C101 H101 0.86(2) . ?

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
C7 C102 B3 106.81(14) . . ?
C9 C102 B3 110.48(14) . . ?
C9 C102 C7 112.53(15) . . ?
H102 C102 B3 113.3(10) . . ?
H102 C102 C7 106.0(11) . . ?
H102 C102 C9 107.7(11) . . ?
C13 N2 C5 110.14(14) . . ?
C19 N2 C5 125.61(14) . . ?
C19 N2 C13 124.15(15) . . ?
C18 C1 C2 114.78(16) . . ?
H1a C1 C2 109.4(13) . . ?
H1a C1 C18 108.5(13) . . ?
H1b C1 C2 108.5(13) . . ?
H1b C1 C18 108.1(14) . . ?
H1b C1 H1a 107.2(18) . . ?
C3 C2 C1 115.29(16) . . ?
H2a C2 C1 110.1(12) . . ?
H2a C2 C3 107.4(11) . . ?
H2b C2 C1 109.1(14) . . ?
H2b C2 C3 107.2(15) . . ?
H2b C2 H2a 107.5(18) . . ?
C14 C3 C2 112.96(15) . . ?
B1 C3 C2 101.59(15) . . ?
B1 C3 C14 112.30(15) . . ?
H3 C3 C2 108.7(13) . . ?
H3 C3 C14 108.5(12) . . ?
H3 C3 B1 112.8(12) . . ?
B1 N3 C5 129.43(14) . . ?
C101 N3 C5 108.63(14) . . ?
C101 N3 B1 121.91(14) . . ?
N3 C5 N2 106.26(14) . . ?
B3 C5 N2 130.13(14) . . ?
B3 C5 N3 123.36(14) . . ?
C102 B3 I1 106.34(12) . . ?
C5 B3 I1 95.10(10) . . ?
C5 B3 C102 122.50(14) . . ?
C12 B3 I1 113.10(11) . . ?
C12 B3 C102 107.27(14) . . ?
C12 B3 C5 111.94(14) . . ?
C8 C7 C102 113.72(15) . . ?
H7a C7 C102 111.0(12) . . ?
H7a C7 C8 108.2(12) . . ?
H7b C7 C102 108.3(12) . . ?
H7b C7 C8 109.9(12) . . ?
H7b C7 H7a 105.3(17) . . ?
C20 C8 C7 113.34(15) . . ?
H8a C8 C7 108.7(12) . . ?
H8a C8 C20 109.9(12) . . ?
H8b C8 C7 109.7(12) . . ?
H8b C8 C20 107.9(12) . . ?
H8b C8 H8a 107.2(17) . . ?
C10 C9 C102 117.24(15) . . ?
H9a C9 C102 108.2(13) . . ?
H9a C9 C10 107.5(13) . . ?
H9b C9 C102 108.1(13) . . ?
H9b C9 C10 108.9(14) . . ?
H9b C9 H9a 106.4(18) . . ?
C11 C10 C9 115.09(15) . . ?
H10a C10 C9 109.2(11) . . ?
H10a C10 C11 107.9(11) . . ?
H10b C10 C9 109.6(12) . . ?
H10b C10 C11 108.3(12) . . ?
H10b C10 H10a 106.4(17) . . ?
C12 C11 C10 113.21(14) . . ?
H11a C11 C10 109.1(10) . . ?
H11a C11 C12 111.2(11) . . ?
H11b C11 C10 110.1(11) . . ?
H11b C11 C12 107.3(11) . . ?
H11b C11 H11a 105.7(15) . . ?
C11 C12 B3 111.43(14) . . ?
C20 C12 B3 107.25(14) . . ?
C20 C12 C11 113.60(14) . . ?
H12 C12 B3 112.7(11) . . ?
H12 C12 C11 106.2(11) . . ?
H12 C12 C20 105.7(11) . . ?
C101 C13 N2 106.91(16) . . ?
H13 C13 N2 122.0(14) . . ?
H13 C13 C101 131.1(14) . . ?
C15 C14 C3 115.64(15) . . ?
H14a C14 C3 109.8(12) . . ?
H14a C14 C15 109.4(12) . . ?
H14b C14 C3 106.9(12) . . ?
H14b C14 C15 109.4(12) . . ?
H14b C14 H14a 105.1(17) . . ?
C16 C15 C14 114.76(15) . . ?
H15a C15 C14 111.2(12) . . ?
H15a C15 C16 109.2(12) . . ?
H15b C15 C14 108.2(12) . . ?
H15b C15 C16 108.8(12) . . ?
H15b C15 H15a 104.1(17) . . ?
C17 C16 C15 115.07(15) . . ?
H16a C16 C15 109.2(11) . . ?
H16a C16 C17 108.1(11) . . ?
H16b C16 C15 110.0(13) . . ?
H16b C16 C17 108.7(13) . . ?
H16b C16 H16a 105.3(17) . . ?
C18 C17 C16 112.72(15) . . ?
B1 C17 C16 110.80(15) . . ?
B1 C17 C18 104.22(14) . . ?
H17 C17 C16 108.2(13) . . ?
H17 C17 C18 106.9(13) . . ?
H17 C17 B1 114.0(12) . . ?
C17 C18 C1 115.04(16) . . ?
H18a C18 C1 110.9(15) . . ?
H18a C18 C17 107.0(15) . . ?
H18b C18 C1 110.9(13) . . ?
H18b C18 C17 106.6(13) . . ?
H18b C18 H18a 106(2) . . ?
H19a C19 N2 109.2(13) . . ?
H19b C19 N2 108.0(13) . . ?
H19b C19 H19a 109.7(17) . . ?
H19c C19 N2 109.1(13) . . ?
H19c C19 H19a 109.1(18) . . ?
H19c C19 H19b 111.6(19) . . ?
C12 C20 C8 115.83(14) . . ?
H20a C20 C8 108.6(11) . . ?
H20a C20 C12 106.4(11) . . ?
H20b C20 C8 109.0(11) . . ?
H20b C20 C12 109.7(12) . . ?
H20b C20 H20a 107.0(16) . . ?
N3 B1 C3 122.69(15) . . ?
C17 B1 C3 113.25(15) . . ?
C17 B1 N3 120.15(16) . . ?
C13 C101 N3 108.03(16) . . ?
H101 C101 N3 122.7(14) . . ?
H101 C101 C13 129.3(14) . . ?

_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_jf049_0ma
_database_code_depnum_ccdc_archive 'CCDC 1414033'
_audit_update_record             
;
2015-07-21 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;
_audit_creation_date             2015-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'B C24 F20, C20 H32 B2 N2'
_chemical_formula_sum            'C44 H32 B3 F20 N2'
_chemical_formula_weight         1001.20
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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'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 0.215599998832
'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'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'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 0.277599990368
'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 -11.5290002823
'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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_measurement_temperature    149
_cell_length_a                   17.2516(9)
_cell_length_b                   17.7060(9)
_cell_length_c                   27.4233(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8376.6(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9644
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.42
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5876
_exptl_crystal_density_meas      .
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4043.7039
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            90800
_diffrn_reflns_theta_full        24.9991
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_ambient_temperature      149.7
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                6629
_reflns_number_total             7379
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.0959
_refine_diff_density_min         -0.4880
_refine_diff_density_rms         0.0896
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             11.2655
_refine_ls_goodness_of_fit_ref   1.0735
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    51
_refine_ls_number_parameters     621
_refine_ls_number_reflns         7379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.0735
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0703P)²+29.0718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.1942
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C9(H9), C17(H17), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C20(H20a,H20b), C10(H10a,H10b), C11(H11a,H11b), C14(H14a,
 H14b), C18(H18a,H18b), C16(H16a,H16b), C8(H8a,H8b), C7(H7a,H7b), C6(H6a,H6b),
 C12(H12a,H12b)
2.c Me refined with riding coordinates:
 C4(H4a,H4b,H4c)
2.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C2(H2), C3(H3)
;
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
F13 F 0.48607(15) 0.54919(14) 0.10199(10) 0.0505(7) Uani 1.000000 .
F3 F 0.60242(16) 0.20198(16) 0.38771(9) 0.0544(7) Uani 1.000000 .
F1 F 0.55244(13) 0.27259(13) 0.22652(8) 0.0384(5) Uani 1.000000 .
F4 F 0.74043(15) 0.27641(15) 0.38433(8) 0.0458(6) Uani 1.000000 .
F5 F 0.78373(13) 0.35029(14) 0.30502(8) 0.0379(5) Uani 1.000000 .
F15 F 0.54917(13) 0.42812(13) 0.24768(8) 0.0382(5) Uani 1.000000 .
F14 F 0.45742(15) 0.51858(15) 0.19685(11) 0.0539(7) Uani 1.000000 .
F12 F 0.61095(14) 0.48464(13) 0.05757(8) 0.0406(6) Uani 1.000000 .
F11 F 0.70338(13) 0.39159(12) 0.10657(7) 0.0342(5) Uani 1.000000 .
F18 F 0.76056(18) 0.05579(13) 0.12082(10) 0.0555(7) Uani 1.000000 .
F17 F 0.63287(18) 0.13377(14) 0.09275(9) 0.0546(7) Uani 1.000000 .
F16 F 0.60254(14) 0.26837(12) 0.12852(8) 0.0404(6) Uani 1.000000 .
F19 F 0.85769(15) 0.11663(15) 0.18945(10) 0.0542(7) Uani 1.000000 .
F20 F 0.82802(13) 0.25275(14) 0.22670(8) 0.0411(6) Uani 1.000000 .
F10 F 0.85031(14) 0.35356(16) 0.14923(9) 0.0503(7) Uani 1.000000 .
F7 F 0.80562(18) 0.59403(14) 0.26840(10) 0.0576(8) Uani 1.000000 .
F6 F 0.70220(14) 0.48219(13) 0.26848(8) 0.0389(5) Uani 1.000000 .
F2 F 0.50792(15) 0.20214(16) 0.30752(10) 0.0538(7) Uani 1.000000 .
C19 C 0.2009(3) 0.0168(4) 0.0602(3) 0.0769(18) Uani 1.000000 .
H19a H 0.1460(3) 0.0249(4) 0.0692(3) 0.092(2) Uiso 1.000000 R
H19b H 0.2028(3) -0.0251(4) 0.0363(3) 0.092(2) Uiso 1.000000 R
C20 C 0.2323(3) 0.0882(3) 0.0365(2) 0.0665(15) Uani 1.000000 .
H20a H 0.2045(3) 0.0967(3) 0.0054(2) 0.0798(18) Uiso 1.000000 R
H20b H 0.2212(3) 0.1317(3) 0.0581(2) 0.0798(18) Uiso 1.000000 R
C13 C 0.3193(3) 0.0859(3) 0.02622(17) 0.0451(10) Uani 1.000000 .
H13 H 0.3368(3) 0.1356(3) 0.01286(17) 0.0542(12) Uiso 1.000000 R
B2 B 0.3545(3) 0.0734(3) 0.07776(17) 0.0375(10) Uani 1.000000 .
N1 N 0.38605(19) 0.1332(2) 0.10906(12) 0.0378(8) Uani 1.000000 .
C1 C 0.4037(2) 0.2061(2) 0.09611(13) 0.0356(9) Uani 1.000000 .
B1 B 0.4118(3) 0.2395(3) 0.04271(16) 0.0343(10) Uani 1.000000 .
C9 C 0.4657(3) 0.2039(2) 0.00397(14) 0.0438(10) Uani 1.000000 .
H9 H 0.4794(3) 0.1511(2) 0.01369(14) 0.0526(12) Uiso 1.000000 R
C10 C 0.4366(3) 0.2048(3) -0.04850(16) 0.0546(13) Uani 1.000000 .
H10a H 0.4821(3) 0.2048(3) -0.07052(16) 0.0655(15) Uiso 1.000000 R
H10b H 0.4076(3) 0.1575(3) -0.05449(16) 0.0655(15) Uiso 1.000000 R
C11 C 0.3842(4) 0.2719(3) -0.06232(18) 0.0697(17) Uani 1.000000 .
H11a H 0.4174(4) 0.3132(3) -0.07469(18) 0.084(2) Uiso 1.000000 R
H11b H 0.3500(4) 0.2559(3) -0.08939(18) 0.084(2) Uiso 1.000000 R
C15 C 0.3863(5) -0.0388(4) 0.0135(3) 0.095(2) Uani 1.000000 .
H15 H 0.4323(5) -0.0576(4) -0.0012(3) 0.114(3) Uiso 1.000000 R
C14 C 0.3416(4) 0.0211(3) -0.00971(18) 0.0595(14) Uani 1.000000 .
H14a H 0.2937(4) -0.0007(3) -0.02367(18) 0.0714(16) Uiso 1.000000 R
H14b H 0.3723(4) 0.0426(3) -0.03689(18) 0.0714(16) Uiso 1.000000 R
C18 C 0.2462(4) -0.0058(4) 0.1054(2) 0.0744(18) Uani 1.000000 .
H18a H 0.2352(4) 0.0313(4) 0.1315(2) 0.089(2) Uiso 1.000000 R
H18b H 0.2272(4) -0.0556(4) 0.1166(2) 0.089(2) Uiso 1.000000 R
C17 C 0.3353(3) -0.0106(3) 0.09834(19) 0.0598(13) Uani 1.000000 .
H17 H 0.3620(3) -0.0197(3) 0.13017(19) 0.0717(16) Uiso 1.000000 R
C16 C 0.3581(5) -0.0703(3) 0.0610(2) 0.0807(19) Uani 1.000000 .
H16a H 0.3126(5) -0.1030(3) 0.0547(2) 0.097(2) Uiso 1.000000 R
H16b H 0.3993(5) -0.1023(3) 0.0752(2) 0.097(2) Uiso 1.000000 R
C2 C 0.3902(3) 0.1276(3) 0.15948(14) 0.0447(11) Uani 1.000000 .
H2 H 0.3809(3) 0.0836(3) 0.17834(14) 0.0537(13) Uiso 1.000000 R
C3 C 0.4089(2) 0.1931(3) 0.17597(16) 0.0458(11) Uani 1.000000 .
H3 H 0.4164(2) 0.2053(3) 0.20938(16) 0.0550(13) Uiso 1.000000 R
N2 N 0.4163(2) 0.2418(2) 0.13821(13) 0.0407(8) Uani 1.000000 .
C8 C 0.5370(3) 0.2565(3) 0.01123(18) 0.0536(12) Uani 1.000000 .
H8a H 0.5525(3) 0.2554(3) 0.04599(18) 0.0644(14) Uiso 1.000000 R
H8b H 0.5809(3) 0.2367(3) -0.00818(18) 0.0644(14) Uiso 1.000000 R
C7 C 0.5221(3) 0.3369(3) -0.00342(19) 0.0582(13) Uani 1.000000 .
H7a H 0.5673(3) 0.3680(3) 0.00610(19) 0.0698(16) Uiso 1.000000 R
H7b H 0.5174(3) 0.3393(3) -0.03936(19) 0.0698(16) Uiso 1.000000 R
C6 C 0.4476(4) 0.3716(2) 0.01983(17) 0.0577(14) Uani 1.000000 .
H6a H 0.4614(4) 0.3923(2) 0.05224(17) 0.0692(17) Uiso 1.000000 R
H6b H 0.4305(4) 0.4145(2) -0.00072(17) 0.0692(17) Uiso 1.000000 R
C5 C 0.3787(3) 0.3172(3) 0.02623(16) 0.0485(11) Uani 1.000000 .
H5 H 0.3422(3) 0.3372(3) 0.05149(16) 0.0582(13) Uiso 1.000000 R
C12 C 0.3346(4) 0.3025(4) -0.02202(19) 0.0706(17) Uani 1.000000 .
H12a H 0.3109(4) 0.3505(4) -0.03308(19) 0.085(2) Uiso 1.000000 R
H12b H 0.2920(4) 0.2664(4) -0.01559(19) 0.085(2) Uiso 1.000000 R
C4 C 0.4344(3) 0.3209(3) 0.14267(17) 0.0467(11) Uani 1.000000 .
H4a H 0.4411(3) 0.3338(3) 0.17717(17) 0.0701(16) Uiso 1.000000 R
H4b H 0.4824(3) 0.3319(3) 0.12492(17) 0.0701(16) Uiso 1.000000 R
H4c H 0.3919(3) 0.3509(3) 0.12896(17) 0.0701(16) Uiso 1.000000 R
F8 F 0.93132(19) 0.58797(19) 0.20806(13) 0.0760(10) Uani 1.000000 .
C30 C 0.8797(3) 0.5310(3) 0.20903(18) 0.0520(13) Uani 1.000000 .
C29 C 0.8167(3) 0.5337(2) 0.23911(16) 0.0448(11) Uani 1.000000 .
C28 C 0.7643(2) 0.4745(2) 0.23855(14) 0.0337(9) Uani 1.000000 .
C27 C 0.7703(2) 0.4106(2) 0.20981(13) 0.0311(8) Uani 1.000000 .
C33 C 0.6307(2) 0.40259(18) 0.17961(12) 0.0233(7) Uani 1.000000 .
C38 C 0.5675(2) 0.4386(2) 0.20037(13) 0.0268(7) Uani 1.000000 .
C37 C 0.5182(2) 0.4863(2) 0.17497(15) 0.0339(9) Uani 1.000000 .
C36 C 0.5323(2) 0.5015(2) 0.12678(15) 0.0325(8) Uani 1.000000 .
C24 C 0.6236(2) 0.2391(2) 0.34697(14) 0.0365(9) Uani 1.000000 .
C23 C 0.5763(2) 0.2393(2) 0.30678(15) 0.0363(9) Uani 1.000000 .
C22 C 0.6004(2) 0.2771(2) 0.26549(13) 0.0297(8) Uani 1.000000 .
C21 C 0.6694(2) 0.3175(2) 0.26108(12) 0.0264(7) Uani 1.000000 .
C26 C 0.7140(2) 0.3152(2) 0.30326(13) 0.0284(8) Uani 1.000000 .
C25 C 0.6926(2) 0.2771(2) 0.34485(13) 0.0329(8) Uani 1.000000 .
C35 C 0.5951(2) 0.4687(2) 0.10443(13) 0.0287(8) Uani 1.000000 .
C34 C 0.6416(2) 0.42112(19) 0.13108(13) 0.0257(7) Uani 1.000000 .
C39 C 0.7155(2) 0.2704(2) 0.17853(12) 0.0266(7) Uani 1.000000 .
C44 C 0.7788(2) 0.2266(2) 0.19243(13) 0.0308(8) Uani 1.000000 .
C43 C 0.7949(2) 0.1557(2) 0.17387(15) 0.0381(10) Uani 1.000000 .
C42 C 0.7470(3) 0.1247(2) 0.13978(15) 0.0377(9) Uani 1.000000 .
C41 C 0.6825(3) 0.1643(2) 0.12517(14) 0.0366(9) Uani 1.000000 .
C40 C 0.6685(2) 0.2349(2) 0.14472(13) 0.0296(8) Uani 1.000000 .
C31 C 0.8895(2) 0.4695(3) 0.17961(18) 0.0516(12) Uani 1.000000 .
F9 F 0.95199(17) 0.4653(2) 0.14958(13) 0.0775(10) Uani 1.000000 .
C32 C 0.8358(2) 0.4108(2) 0.18047(15) 0.0385(9) Uani 1.000000 .
B3 B 0.6968(2) 0.3507(2) 0.20747(14) 0.0258(8) 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
F13 C36 1.345(4) . ?
F3 C24 1.347(4) . ?
F1 C22 1.354(4) . ?
F4 C25 1.361(4) . ?
F5 C26 1.355(4) . ?
F15 C38 1.348(4) . ?
F14 C37 1.337(4) . ?
F12 C35 1.344(4) . ?
F11 C34 1.365(4) . ?
F18 C42 1.347(4) . ?
F17 C41 1.348(5) . ?
F16 C40 1.357(4) . ?
F19 C43 1.354(4) . ?
F20 C44 1.349(4) . ?
F10 C32 1.350(5) . ?
F7 C29 1.351(5) . ?
F6 C28 1.356(5) . ?
F2 C23 1.351(5) . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C19 C20 1.522(8) . ?
C19 C18 1.518(9) . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C20 C13 1.527(7) . ?
C13 H13 1.0000 . ?
C13 B2 1.554(6) . ?
C13 C14 1.560(6) . ?
B2 N1 1.468(6) . ?
B2 C17 1.625(7) . ?
N1 C1 1.372(6) . ?
N1 C2 1.388(5) . ?
C1 B1 1.586(6) . ?
C1 N2 1.335(5) . ?
B1 C9 1.546(6) . ?
B1 C5 1.557(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.524(6) . ?
C9 C8 1.556(7) . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C10 C11 1.540(7) . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C11 C12 1.500(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.458(9) . ?
C15 C16 1.499(9) . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C18 C17 1.550(9) . ?
C17 H17 1.0000 . ?
C17 C16 1.522(8) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.285(7) . ?
C3 H3 0.9500 . ?
C3 N2 1.354(6) . ?
N2 C4 1.440(6) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 C7 1.500(7) . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C7 C6 1.561(8) . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C6 C5 1.540(7) . ?
C5 H5 1.0000 . ?
C5 C12 1.548(7) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
F8 C30 1.346(5) . ?
C30 C29 1.365(7) . ?
C30 C31 1.365(8) . ?
C29 C28 1.384(6) . ?
C28 C27 1.384(6) . ?
C27 C32 1.388(6) . ?
C27 B3 1.654(5) . ?
C33 C38 1.386(5) . ?
C33 C34 1.384(5) . ?
C33 B3 1.652(5) . ?
C38 C37 1.385(5) . ?
C37 C36 1.370(6) . ?
C36 C35 1.373(6) . ?
C24 C23 1.371(6) . ?
C24 C25 1.370(6) . ?
C23 C22 1.379(5) . ?
C22 C21 1.394(5) . ?
C21 C26 1.390(5) . ?
C21 B3 1.652(5) . ?
C26 C25 1.375(5) . ?
C35 C34 1.374(5) . ?
C39 C44 1.393(5) . ?
C39 C40 1.383(5) . ?
C39 B3 1.659(5) . ?
C44 C43 1.382(6) . ?
C43 C42 1.363(6) . ?
C42 C41 1.374(6) . ?
C41 C40 1.382(5) . ?
C31 F9 1.359(5) . ?
C31 C32 1.393(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
H19b C19 H19a 107.8 . . ?
C20 C19 H19a 109.1(3) . . ?
C20 C19 H19b 109.1(4) . . ?
C18 C19 H19a 109.1(3) . . ?
C18 C19 H19b 109.1(4) . . ?
C18 C19 C20 112.6(5) . . ?
H20a C20 C19 108.8(3) . . ?
H20b C20 C19 108.8(3) . . ?
H20b C20 H20a 107.7 . . ?
C13 C20 C19 114.0(5) . . ?
C13 C20 H20a 108.8(3) . . ?
C13 C20 H20b 108.8(3) . . ?
H13 C13 C20 109.9(3) . . ?
B2 C13 C20 102.7(4) . . ?
B2 C13 H13 109.9(3) . . ?
C14 C13 C20 112.3(4) . . ?
C14 C13 H13 109.9(3) . . ?
C14 C13 B2 111.9(4) . . ?
N1 B2 C13 125.0(4) . . ?
C17 B2 C13 111.5(4) . . ?
C17 B2 N1 122.2(4) . . ?
C1 N1 B2 127.5(3) . . ?
C2 N1 B2 123.4(4) . . ?
C2 N1 C1 108.2(4) . . ?
B1 C1 N1 127.5(3) . . ?
N2 C1 N1 105.0(3) . . ?
N2 C1 B1 127.4(4) . . ?
C9 B1 C1 122.4(4) . . ?
C5 B1 C1 124.4(4) . . ?
C5 B1 C9 112.4(4) . . ?
H9 C9 B1 109.8(2) . . ?
C10 C9 B1 116.5(4) . . ?
C10 C9 H9 109.8(2) . . ?
C8 C9 B1 98.3(3) . . ?
C8 C9 H9 109.8(3) . . ?
C8 C9 C10 112.0(4) . . ?
H10a C10 C9 108.4(3) . . ?
H10b C10 C9 108.4(3) . . ?
H10b C10 H10a 107.4 . . ?
C11 C10 C9 115.7(4) . . ?
C11 C10 H10a 108.4(3) . . ?
C11 C10 H10b 108.4(3) . . ?
H11a C11 C10 108.4(3) . . ?
H11b C11 C10 108.4(3) . . ?
H11b C11 H11a 107.4 . . ?
C12 C11 C10 115.7(4) . . ?
C12 C11 H11a 108.4(4) . . ?
C12 C11 H11b 108.4(3) . . ?
C14 C15 H15 120.7(4) . . ?
C16 C15 H15 120.7(4) . . ?
C16 C15 C14 118.6(6) . . ?
C15 C14 C13 113.0(4) . . ?
H14a C14 C13 109.0(3) . . ?
H14a C14 C15 109.0(4) . . ?
H14b C14 C13 109.0(3) . . ?
H14b C14 C15 109.0(4) . . ?
H14b C14 H14a 107.8 . . ?
H18a C18 C19 108.5(4) . . ?
H18b C18 C19 108.5(3) . . ?
H18b C18 H18a 107.5 . . ?
C17 C18 C19 115.0(5) . . ?
C17 C18 H18a 108.5(3) . . ?
C17 C18 H18b 108.5(3) . . ?
C18 C17 B2 101.2(4) . . ?
H17 C17 B2 110.9(3) . . ?
H17 C17 C18 110.9(3) . . ?
C16 C17 B2 110.4(4) . . ?
C16 C17 C18 112.2(5) . . ?
C16 C17 H17 110.9(3) . . ?
C17 C16 C15 114.3(5) . . ?
H16a C16 C15 108.7(4) . . ?
H16a C16 C17 108.7(4) . . ?
H16b C16 C15 108.7(4) . . ?
H16b C16 C17 108.7(3) . . ?
H16b C16 H16a 107.6 . . ?
H2 C2 N1 126.3(3) . . ?
C3 C2 N1 107.5(4) . . ?
C3 C2 H2 126.3(3) . . ?
H3 C3 C2 125.4(3) . . ?
N2 C3 C2 109.2(4) . . ?
N2 C3 H3 125.4(3) . . ?
C3 N2 C1 110.1(4) . . ?
C4 N2 C1 124.8(4) . . ?
C4 N2 C3 125.1(4) . . ?
H8a C8 C9 108.9(2) . . ?
H8b C8 C9 108.9(2) . . ?
H8b C8 H8a 107.7 . . ?
C7 C8 C9 113.4(4) . . ?
C7 C8 H8a 108.9(3) . . ?
C7 C8 H8b 108.9(3) . . ?
H7a C7 C8 108.8(3) . . ?
H7b C7 C8 108.8(3) . . ?
H7b C7 H7a 107.7 . . ?
C6 C7 C8 113.9(4) . . ?
C6 C7 H7a 108.8(3) . . ?
C6 C7 H7b 108.8(3) . . ?
H6a C6 C7 108.3(3) . . ?
H6b C6 C7 108.3(3) . . ?
H6b C6 H6a 107.4 . . ?
C5 C6 C7 115.8(4) . . ?
C5 C6 H6a 108.3(2) . . ?
C5 C6 H6b 108.3(3) . . ?
C6 C5 B1 107.6(4) . . ?
H5 C5 B1 110.0(2) . . ?
H5 C5 C6 110.0(2) . . ?
C12 C5 B1 106.3(4) . . ?
C12 C5 C6 112.8(4) . . ?
C12 C5 H5 110.0(3) . . ?
C5 C12 C11 114.2(5) . . ?
H12a C12 C11 108.7(3) . . ?
H12a C12 C5 108.7(3) . . ?
H12b C12 C11 108.7(4) . . ?
H12b C12 C5 108.7(3) . . ?
H12b C12 H12a 107.6 . . ?
H4a C4 N2 109.5 . . ?
H4b C4 N2 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 N2 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C29 C30 F8 120.8(5) . . ?
C31 C30 F8 120.3(5) . . ?
C31 C30 C29 118.9(4) . . ?
C30 C29 F7 120.0(4) . . ?
C28 C29 F7 120.8(4) . . ?
C28 C29 C30 119.2(4) . . ?
C29 C28 F6 115.7(4) . . ?
C27 C28 F6 119.0(3) . . ?
C27 C28 C29 125.2(4) . . ?
C32 C27 C28 112.9(4) . . ?
B3 C27 C28 119.3(3) . . ?
B3 C27 C32 127.1(4) . . ?
C34 C33 C38 113.1(3) . . ?
B3 C33 C38 127.5(3) . . ?
B3 C33 C34 118.9(3) . . ?
C33 C38 F15 121.1(3) . . ?
C37 C38 F15 115.1(3) . . ?
C37 C38 C33 123.8(3) . . ?
C38 C37 F14 121.1(4) . . ?
C36 C37 F14 119.2(3) . . ?
C36 C37 C38 119.8(3) . . ?
C37 C36 F13 120.4(4) . . ?
C35 C36 F13 120.5(3) . . ?
C35 C36 C37 119.1(3) . . ?
C23 C24 F3 120.5(4) . . ?
C25 C24 F3 120.7(4) . . ?
C25 C24 C23 118.8(3) . . ?
C24 C23 F2 120.4(3) . . ?
C22 C23 F2 120.8(4) . . ?
C22 C23 C24 118.8(4) . . ?
C23 C22 F1 115.8(3) . . ?
C21 C22 F1 118.9(3) . . ?
C21 C22 C23 125.3(3) . . ?
C26 C21 C22 112.7(3) . . ?
B3 C21 C22 120.3(3) . . ?
B3 C21 C26 126.3(3) . . ?
C21 C26 F5 120.5(3) . . ?
C25 C26 F5 115.7(3) . . ?
C25 C26 C21 123.8(3) . . ?
C24 C25 F4 119.3(3) . . ?
C26 C25 F4 120.1(3) . . ?
C26 C25 C24 120.6(3) . . ?
C36 C35 F12 120.0(3) . . ?
C34 C35 F12 121.2(3) . . ?
C34 C35 C36 118.8(3) . . ?
C33 C34 F11 119.3(3) . . ?
C35 C34 F11 115.4(3) . . ?
C35 C34 C33 125.3(3) . . ?
C40 C39 C44 112.9(3) . . ?
B3 C39 C44 119.9(3) . . ?
B3 C39 C40 126.6(3) . . ?
C39 C44 F20 119.5(3) . . ?
C43 C44 F20 116.2(3) . . ?
C43 C44 C39 124.3(4) . . ?
C44 C43 F19 120.6(4) . . ?
C42 C43 F19 119.7(4) . . ?
C42 C43 C44 119.7(4) . . ?
C43 C42 F18 121.6(4) . . ?
C41 C42 F18 119.4(4) . . ?
C41 C42 C43 119.0(4) . . ?
C42 C41 F17 120.1(3) . . ?
C40 C41 F17 120.5(4) . . ?
C40 C41 C42 119.4(4) . . ?
C39 C40 F16 120.9(3) . . ?
C41 C40 F16 114.5(3) . . ?
C41 C40 C39 124.6(3) . . ?
F9 C31 C30 120.0(4) . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 F9 119.8(5) . . ?
C27 C32 F10 121.2(4) . . ?
C31 C32 F10 115.2(4) . . ?
C31 C32 C27 123.6(4) . . ?
C33 B3 C27 101.0(3) . . ?
C21 B3 C27 114.4(3) . . ?
C21 B3 C33 114.3(3) . . ?
C39 B3 C27 114.7(3) . . ?
C39 B3 C33 112.9(3) . . ?
C39 B3 C21 100.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
