# 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_amji222red
_database_code_depnum_ccdc_archive 'CCDC 1058783'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;
_audit_creation_date             2015-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'B C24 F20, C13 H35 B2 N2 O'
_chemical_formula_sum            'C37 H35 B3 F20 N2 O'
_chemical_formula_weight         936.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   15.3212(4)
_cell_length_b                   15.0201(6)
_cell_length_c                   17.8636(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.982(3)
_cell_angle_gamma                90.00
_cell_volume                     4060.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17318
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.26
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5637
_reflns_number_total             8287
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1792
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H7A(0.051) H7B(0.051) H11A(0.17) H11B(0.17) H11C(0.17) H21A(0.1)
 H21B(0.1) H21C(0.1) H1AA(0.083) H1AB(0.083) H1AC(0.083) H29A(0.074)
 H29B(0.074) H31A(0.235) H31B(0.235) H31C(0.235) H38A(0.123) H38B(0.123)
 H38C(0.123) H0AA(0.058) H0AB(0.058) H24A(0.098) H24B(0.098) H24C(0.098)
 H49A(0.101) H49B(0.101) H49C(0.101) H56A(0.056) H56B(0.056) H58A(0.058)
 H58B(0.058) H70A(0.091) H70B(0.091)
 Fixed X: H7A(0.3978) H7B(0.4232) H11A(0.039) H11B(0.1313) H11C(0.0493)
 H21A(0.2995) H21B(0.3362) H21C(0.2362) H1AA(0.2788) H1AB(0.3336) H1AC(0.2618)
 H29A(0.0722) H29B(-0.0165) H31A(-0.068) H31B(-0.0637) H31C(-0.0434)
 H38A(0.0174) H38B(0.0365) H38C(0.1133) H0AA(0.4648) H0AB(0.4306) H24A(0.3614)
 H24B(0.4333) H24C(0.3697) H49A(0.3758) H49B(0.3455) H49C(0.4443) H56A(0.2475)
 H56B(0.2141) H58A(-0.0308) H58B(0.0468) H70A(0.0911) H70B(0.0839)
 Fixed Y: H7A(0.8345) H7B(0.8147) H11A(0.7848) H11B(0.7918) H11C(0.8414)
 H21A(0.8218) H21B(0.73) H21C(0.7536) H1AA(0.8593) H1AB(0.9372) H1AC(0.8878)
 H29A(0.7164) H29B(0.7048) H31A(0.5138) H31B(0.5911) H31C(0.493) H38A(0.5115)
 H38B(0.4679) H38C(0.513) H0AA(0.6739) H0AB(0.6771) H24A(0.6497) H24B(0.687)
 H24C(0.7526) H49A(0.5483) H49B(0.5506) H49C(0.53) H56A(0.6573) H56B(0.7498)
 H58A(0.6055) H58B(0.65) H70A(0.5633) H70B(0.4942)
 Fixed Z: H7A(0.5587) H7B(0.4786) H11A(0.2684) H11B(0.3202) H11C(0.343)
 H21A(0.631) H21B(0.6637) H21C(0.6617) H1AA(0.4237) H1AB(0.4664) H1AC(0.5046)
 H29A(0.4161) H29B(0.3604) H31A(0.3473) H31B(0.4067) H31C(0.434) H38A(0.1738)
 H38B(0.2545) H38C(0.2197) H0AA(0.5198) H0AB(0.598) H24A(0.3311) H24B(0.3955)
 H24C(0.3451) H49A(0.486) H49B(0.5659) H49C(0.5592) H56A(0.563) H56B(0.5298)
 H58A(0.2591) H58B(0.2256) H70A(0.4401) H70B(0.3738)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
F4 F 0.76345(11) 1.08236(12) 0.75246(10) 0.0479(5) Uani 1 d . . .
F6 F 0.69635(12) 0.61096(13) 0.36347(10) 0.0490(5) Uani 1 d . . .
F16 F 0.70963(12) 0.52824(13) 0.83119(11) 0.0541(5) Uani 1 d . . .
F21 F 0.61827(9) 0.62841(11) 0.58398(9) 0.0335(4) Uani 1 d . . .
F24 F 1.06119(10) 0.71336(13) 0.59211(11) 0.0485(5) Uani 1 d . . .
F26 F 0.76571(10) 0.64311(11) 0.50689(9) 0.0355(4) Uani 1 d . . .
F28 F 0.60681(11) 0.51301(13) 0.69173(11) 0.0488(5) Uani 1 d . . .
F30 F 0.55970(8) 0.81210(11) 0.62371(8) 0.0301(4) Uani 1 d . . .
F32 F 0.91008(9) 0.68262(11) 0.64144(9) 0.0363(4) Uani 1 d . . .
F36 F 0.59547(9) 0.90818(11) 0.49935(8) 0.0315(4) Uani 1 d . . .
F38 F 0.78701(9) 0.93789(11) 0.50809(8) 0.0311(4) Uani 1 d . . .
F39 F 1.07894(10) 0.85313(13) 0.49887(10) 0.0451(5) Uani 1 d . . .
F52 F 0.59019(11) 1.07249(12) 0.76937(9) 0.0454(5) Uani 1 d . . .
F53 F 0.83507(9) 0.96266(11) 0.67246(9) 0.0349(4) Uani 1 d . . .
F60 F 0.48845(10) 0.93600(13) 0.70133(10) 0.0430(5) Uani 1 d . . .
F64 F 0.52658(11) 0.87271(12) 0.35898(9) 0.0434(5) Uani 1 d . . .
F65 F 0.93607(10) 0.96060(12) 0.45234(9) 0.0374(4) Uani 1 d . . .
F74 F 0.82502(11) 0.66833(13) 0.85736(9) 0.0472(5) Uani 1 d . . .
F76 F 0.83801(9) 0.78599(11) 0.74894(8) 0.0339(4) Uani 1 d . . .
F80 F 0.57397(12) 0.72496(13) 0.28704(9) 0.0484(5) Uani 1 d . . .
O2 O 0.22580(12) 0.66177(16) 0.41135(12) 0.0469(6) Uani 1 d . . .
N5 N 0.33845(14) 0.72109(16) 0.51059(14) 0.0344(6) Uani 1 d . . .
N3 N 0.07906(14) 0.62111(17) 0.33742(13) 0.0349(6) Uani 1 d . . .
C7 C 0.37463(19) 0.8152(2) 0.50760(19) 0.0423(8) Uani 1 d . . .
H7A H 0.3978 0.8345 0.5587 0.051 Uiso 1 calc . . R
H7B H 0.4232 0.8147 0.4786 0.051 Uiso 1 calc . . R
C11 C 0.0686(4) 0.7888(3) 0.3198(3) 0.113(2) Uani 1 d . . .
H11A H 0.0390 0.7848 0.2684 0.170 Uiso 1 calc . . GR
H11B H 0.1313 0.7918 0.3202 0.170 Uiso 1 calc . . GR
H11C H 0.0493 0.8414 0.3430 0.170 Uiso 1 calc . . GR
C17 C 0.71232(18) 1.01620(19) 0.71895(15) 0.0308(6) Uani 1 d . . .
C21 C 0.2861(3) 0.7598(3) 0.6356(2) 0.0663(11) Uani 1 d . . .
H21A H 0.2995 0.8218 0.6310 0.100 Uiso 1 calc . . GR
H21B H 0.3362 0.7300 0.6637 0.100 Uiso 1 calc . . GR
H21C H 0.2362 0.7536 0.6617 0.100 Uiso 1 calc . . GR
C1AA C 0.3060(2) 0.8808(2) 0.4724(2) 0.0552(9) Uani 1 d . . .
H1AA H 0.2788 0.8593 0.4237 0.083 Uiso 1 calc . . GR
H1AB H 0.3336 0.9372 0.4664 0.083 Uiso 1 calc . . GR
H1AC H 0.2618 0.8878 0.5046 0.083 Uiso 1 calc . . GR
C29 C 0.0471(2) 0.7081(3) 0.3633(2) 0.0614(11) Uani 1 d . . .
H29A H 0.0722 0.7164 0.4161 0.074 Uiso 1 calc . . R
H29B H -0.0165 0.7048 0.3604 0.074 Uiso 1 calc . . R
C31 C -0.0379(4) 0.5356(6) 0.3949(3) 0.156(3) Uani 1 d . . .
H31A H -0.0680 0.5138 0.3473 0.235 Uiso 1 calc . . GR
H31B H -0.0637 0.5911 0.4067 0.235 Uiso 1 calc . . GR
H31C H -0.0434 0.4930 0.4340 0.235 Uiso 1 calc . . GR
C34 C 0.67016(18) 0.6838(2) 0.39813(16) 0.0339(7) Uani 1 d . . .
C38 C 0.0516(3) 0.5160(3) 0.2235(3) 0.0822(16) Uani 1 d . . .
H38A H 0.0174 0.5115 0.1738 0.123 Uiso 1 calc . . GR
H38B H 0.0365 0.4679 0.2545 0.123 Uiso 1 calc . . GR
H38C H 0.1133 0.5130 0.2197 0.123 Uiso 1 calc . . GR
C42 C 0.62249(16) 0.83190(18) 0.47037(14) 0.0252(6) Uani 1 d . . .
C43 C 1.00187(16) 0.8394(2) 0.52423(16) 0.0318(7) Uani 1 d . . .
C48 C 0.71582(18) 0.5878(2) 0.77604(16) 0.0365(7) Uani 1 d . . .
C0AA C 0.41425(19) 0.6620(2) 0.5448(2) 0.0483(9) Uani 1 d . . .
H0AA H 0.4648 0.6739 0.5198 0.058 Uiso 1 calc . . R
H0AB H 0.4306 0.6771 0.5980 0.058 Uiso 1 calc . . R
C60 C 0.58569(16) 0.8154(2) 0.39575(15) 0.0304(6) Uani 1 d . . .
C1 C 0.62433(18) 1.0114(2) 0.72701(15) 0.0316(6) Uani 1 d . . .
C8 C 0.70531(16) 0.70244(19) 0.47250(15) 0.0279(6) Uani 1 d . . .
C10 C 0.93064(16) 0.89468(19) 0.50223(14) 0.0282(6) Uani 1 d . . .
C15 C 0.99250(16) 0.7694(2) 0.57170(16) 0.0325(7) Uani 1 d . . .
C22 C 0.74769(16) 0.95251(19) 0.67674(15) 0.0270(6) Uani 1 d . . .
C24 C 0.3744(2) 0.6952(3) 0.3690(2) 0.0652(11) Uani 1 d . . .
H24A H 0.3614 0.6497 0.3311 0.098 Uiso 1 calc . . GR
H24B H 0.4333 0.6870 0.3955 0.098 Uiso 1 calc . . GR
H24C H 0.3697 0.7526 0.3451 0.098 Uiso 1 calc . . GR
C27 C 0.91310(16) 0.75566(19) 0.59706(15) 0.0274(6) Uani 1 d . . .
C32 C 0.85359(15) 0.87985(19) 0.53108(14) 0.0254(6) Uani 1 d . . .
C37 C 0.57416(16) 0.9430(2) 0.69353(15) 0.0297(6) Uani 1 d . . .
C44 C 0.77422(17) 0.6581(2) 0.78886(15) 0.0330(7) Uani 1 d . . .
C45 C 0.66411(17) 0.5805(2) 0.70601(17) 0.0328(7) Uani 1 d . . .
C49 C 0.3930(3) 0.5638(3) 0.5384(3) 0.0674(11) Uani 1 d . . .
H49A H 0.3758 0.5483 0.4860 0.101 Uiso 1 calc . . GR
H49B H 0.3455 0.5506 0.5659 0.101 Uiso 1 calc . . GR
H49C H 0.4443 0.5300 0.5592 0.101 Uiso 1 calc . . GR
C56 C 0.26468(19) 0.7189(3) 0.55744(19) 0.0466(8) Uani 1 d . . .
H56A H 0.2475 0.6573 0.5630 0.056 Uiso 1 calc . . R
H56B H 0.2141 0.7498 0.5298 0.056 Uiso 1 calc . . R
C58 C 0.0323(2) 0.6025(3) 0.25840(18) 0.0481(9) Uani 1 d . . .
H58A H -0.0308 0.6055 0.2591 0.058 Uiso 1 calc . . R
H58B H 0.0468 0.6500 0.2256 0.058 Uiso 1 calc . . R
C61 C 0.67292(16) 0.64240(19) 0.65044(15) 0.0272(6) Uani 1 d . . .
C66 C 0.60998(18) 0.7413(2) 0.35984(15) 0.0345(7) Uani 1 d . . .
C68 C 0.61250(16) 0.87983(19) 0.65335(14) 0.0256(6) Uani 1 d . . .
C70 C 0.0601(3) 0.5497(3) 0.3898(2) 0.0761(13) Uani 1 d . . .
H70A H 0.0911 0.5633 0.4401 0.091 Uiso 1 calc . . R
H70B H 0.0839 0.4942 0.3738 0.091 Uiso 1 calc . . R
C73 C 0.68342(15) 0.77599(18) 0.51299(14) 0.0233(6) Uani 1 d . . .
C79 C 0.83989(15) 0.81088(18) 0.57963(14) 0.0234(6) Uani 1 d . . .
C82 C 0.78032(16) 0.71778(19) 0.73166(14) 0.0272(6) Uani 1 d . . .
C86 C 0.70038(15) 0.88038(18) 0.64168(13) 0.0228(6) Uani 1 d . . .
C91 C 0.73136(15) 0.71271(18) 0.65934(14) 0.0238(6) Uani 1 d . . .
B94 B 0.3073(2) 0.6890(3) 0.4262(2) 0.0419(9) Uani 1 d . . .
B99 B 0.1851(3) 0.6234(4) 0.3360(3) 0.0665(15) Uani 1 d . . .
B102 B 0.73868(17) 0.7947(2) 0.59862(16) 0.0224(6) Uani 1 d . . .
H99A H 0.214(3) 0.649(3) 0.293(2) 0.082(13) Uiso 1 d . . .
H99B H 0.200(3) 0.535(4) 0.347(3) 0.111(16) Uiso 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F4 C17 1.347(3) . ?
F6 C34 1.348(3) . ?
F16 C48 1.345(3) . ?
F21 C61 1.358(3) . ?
F24 C15 1.353(3) . ?
F26 C8 1.360(3) . ?
F28 C45 1.339(3) . ?
F30 C68 1.355(3) . ?
F32 C27 1.359(3) . ?
F36 C42 1.349(3) . ?
F38 C32 1.356(3) . ?
F39 C43 1.345(3) . ?
F52 C1 1.346(3) . ?
F53 C22 1.361(3) . ?
F60 C37 1.346(3) . ?
F64 C60 1.344(3) . ?
F65 C10 1.343(3) . ?
F74 C44 1.353(3) . ?
F76 C82 1.357(3) . ?
F80 C66 1.353(3) . ?
O2 B94 1.302(4) . ?
O2 B99 1.507(5) . ?
N5 C7 1.522(4) . ?
N5 C0AA 1.513(4) . ?
N5 C56 1.508(4) . ?
N5 B94 1.583(5) . ?
N3 C29 1.493(4) . ?
N3 C58 1.506(4) . ?
N3 C70 1.482(5) . ?
N3 B99 1.630(5) . ?
C7 C1AA 1.506(4) . ?
C11 C29 1.503(7) . ?
C17 C1 1.380(4) . ?
C17 C22 1.380(4) . ?
C21 C56 1.514(5) . ?
C31 C70 1.533(7) . ?
C34 C8 1.382(4) . ?
C34 C66 1.366(4) . ?
C38 C58 1.490(5) . ?
C42 C60 1.386(4) . ?
C42 C73 1.391(4) . ?
C43 C10 1.379(4) . ?
C43 C15 1.372(4) . ?
C48 C44 1.380(4) . ?
C48 C45 1.377(4) . ?
C0AA C49 1.511(5) . ?
C60 C66 1.366(4) . ?
C1 C37 1.365(4) . ?
C8 C73 1.390(4) . ?
C10 C32 1.378(3) . ?
C15 C27 1.378(4) . ?
C22 C86 1.396(4) . ?
C24 B94 1.561(5) . ?
C27 C79 1.391(3) . ?
C32 C79 1.388(4) . ?
C37 C68 1.375(4) . ?
C44 C82 1.374(4) . ?
C45 C61 1.382(4) . ?
C61 C91 1.378(4) . ?
C68 C86 1.394(3) . ?
C73 B102 1.653(4) . ?
C79 B102 1.656(3) . ?
C82 C91 1.391(3) . ?
C86 B102 1.653(4) . ?
C91 B102 1.657(4) . ?

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
B94 O2 B99 123.5(3) . . ?
C7 N5 B94 107.9(2) . . ?
C0AA N5 C7 107.3(2) . . ?
C0AA N5 B94 107.7(2) . . ?
C56 N5 C7 110.4(2) . . ?
C56 N5 C0AA 110.9(3) . . ?
C56 N5 B94 112.4(2) . . ?
C29 N3 C58 108.7(2) . . ?
C29 N3 B99 111.2(3) . . ?
C58 N3 B99 108.6(2) . . ?
C70 N3 C29 109.4(3) . . ?
C70 N3 C58 110.2(3) . . ?
C70 N3 B99 108.6(3) . . ?
C1AA C7 N5 112.8(2) . . ?
F4 C17 C1 120.1(3) . . ?
F4 C17 C22 120.2(2) . . ?
C1 C17 C22 119.6(3) . . ?
N3 C29 C11 115.9(4) . . ?
F6 C34 C8 120.5(3) . . ?
F6 C34 C66 120.6(2) . . ?
C66 C34 C8 119.0(3) . . ?
F36 C42 C60 114.7(2) . . ?
F36 C42 C73 121.5(2) . . ?
C60 C42 C73 123.8(3) . . ?
F39 C43 C10 120.6(3) . . ?
F39 C43 C15 120.5(2) . . ?
C15 C43 C10 118.9(2) . . ?
F16 C48 C44 120.4(3) . . ?
F16 C48 C45 121.1(3) . . ?
C45 C48 C44 118.6(3) . . ?
C49 C0AA N5 113.5(2) . . ?
F64 C60 C42 119.8(3) . . ?
F64 C60 C66 120.3(2) . . ?
C66 C60 C42 119.8(3) . . ?
F52 C1 C17 119.7(3) . . ?
F52 C1 C37 121.2(2) . . ?
C37 C1 C17 119.1(3) . . ?
F26 C8 C34 115.9(2) . . ?
F26 C8 C73 119.2(2) . . ?
C34 C8 C73 124.9(3) . . ?
F65 C10 C43 120.3(2) . . ?
F65 C10 C32 120.8(2) . . ?
C32 C10 C43 118.8(3) . . ?
F24 C15 C43 119.4(2) . . ?
F24 C15 C27 120.5(3) . . ?
C43 C15 C27 120.1(2) . . ?
F53 C22 C17 115.3(2) . . ?
F53 C22 C86 120.5(2) . . ?
C17 C22 C86 124.2(2) . . ?
F32 C27 C15 115.2(2) . . ?
F32 C27 C79 120.8(2) . . ?
C15 C27 C79 124.0(3) . . ?
F38 C32 C10 115.5(2) . . ?
F38 C32 C79 119.3(2) . . ?
C10 C32 C79 125.2(2) . . ?
F60 C37 C1 120.3(2) . . ?
F60 C37 C68 120.2(3) . . ?
C1 C37 C68 119.4(2) . . ?
F74 C44 C48 120.3(3) . . ?
F74 C44 C82 120.1(3) . . ?
C82 C44 C48 119.6(3) . . ?
F28 C45 C48 120.0(3) . . ?
F28 C45 C61 120.5(3) . . ?
C48 C45 C61 119.5(3) . . ?
N5 C56 C21 115.4(3) . . ?
C38 C58 N3 117.2(3) . . ?
F21 C61 C45 114.1(2) . . ?
F21 C61 C91 121.4(2) . . ?
C91 C61 C45 124.6(2) . . ?
F80 C66 C34 120.6(3) . . ?
F80 C66 C60 119.9(3) . . ?
C60 C66 C34 119.5(2) . . ?
F30 C68 C37 116.4(2) . . ?
F30 C68 C86 118.5(2) . . ?
C37 C68 C86 125.1(3) . . ?
N3 C70 C31 115.4(4) . . ?
C42 C73 B102 127.4(2) . . ?
C8 C73 C42 113.0(2) . . ?
C8 C73 B102 119.1(2) . . ?
C27 C79 B102 128.0(2) . . ?
C32 C79 C27 112.9(2) . . ?
C32 C79 B102 118.4(2) . . ?
F76 C82 C44 116.2(2) . . ?
F76 C82 C91 119.4(2) . . ?
C44 C82 C91 124.4(3) . . ?
C22 C86 B102 128.0(2) . . ?
C68 C86 C22 112.5(2) . . ?
C68 C86 B102 119.1(2) . . ?
C61 C91 C82 113.3(2) . . ?
C61 C91 B102 127.1(2) . . ?
C82 C91 B102 119.0(2) . . ?
O2 B94 N5 115.2(3) . . ?
O2 B94 C24 126.4(3) . . ?
C24 B94 N5 118.3(3) . . ?
O2 B99 N3 105.6(3) . . ?
C73 B102 C79 101.31(19) . . ?
C73 B102 C86 113.3(2) . . ?
C73 B102 C91 113.7(2) . . ?
C79 B102 C91 113.8(2) . . ?
C86 B102 C79 113.2(2) . . ?
C86 B102 C91 102.1(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_amji226
_database_code_depnum_ccdc_archive 'CCDC 1058784'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;
_audit_creation_date             2015-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4957)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 B F20, C12 H32 B N2'
_chemical_formula_sum            'C36 H32 B2 F20 N2'
_chemical_formula_weight         894.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H22B1F20N1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7661(5)
_cell_length_b                   13.7257(7)
_cell_length_c                   15.8543(8)
_cell_angle_alpha                82.373(4)
_cell_angle_beta                 83.288(4)
_cell_angle_gamma                81.661(4)
_cell_volume                     1861.44(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3803
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.2120
_cell_measurement_theta_min      3.7500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14253
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.898
_diffrn_reflns_theta_min         3.337
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.8534
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   32.00   90.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -       21.6485   57.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
  2 omega    0.00   59.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -       21.6485   57.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega   -2.00   89.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -       21.6485   57.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   64.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -       21.6485  -99.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
  5 omega   17.00   66.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -       21.6485  -99.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega  -49.00   45.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -       21.6485  -57.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega  -47.00  -19.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -       21.6485  -57.0000  150.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0246115000
_diffrn_orient_matrix_UB_12      0.0465068000
_diffrn_orient_matrix_UB_13      -0.0229441000
_diffrn_orient_matrix_UB_21      -0.0360824000
_diffrn_orient_matrix_UB_22      0.0174326000
_diffrn_orient_matrix_UB_23      0.0385805000
_diffrn_orient_matrix_UB_31      0.0696204000
_diffrn_orient_matrix_UB_32      0.0173060000
_diffrn_orient_matrix_UB_33      0.0065530000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5505
_reflns_number_total             8377
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         8377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+0.7581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3A(0.037) H3B(0.037) H5A(0.033) H5B(0.033) H2A(0.047) H2B(0.047)
 H2C(0.047) H7A(0.029) H7B(0.029) H8A(0.047) H8B(0.047) H8C(0.047) H11A(0.031)
 H11B(0.031) H1A(0.031) H1B(0.031) H9A(0.028) H9B(0.028) H4A(0.056) H4B(0.056)
 H4C(0.056) H10A(0.043) H10B(0.043) H10C(0.043) H6A(0.058) H6B(0.058)
 H6C(0.058) H12A(0.048) H12B(0.048) H12C(0.048)
 Fixed X: H3A(0.6474) H3B(0.683) H5A(0.5542) H5B(0.4771) H2A(0.4221)
 H2B(0.4386) H2C(0.273) H7A(0.115) H7B(0.0499) H8A(0.135) H8B(0.015)
 H8C(0.1967) H11A(0.1692) H11B(0.2587) H1A(0.2853) H1B(0.2683) H9A(0.4129)
 H9B(0.3204) H4A(0.4968) H4B(0.4672) H4C(0.6322) H10A(0.1835) H10B(0.0875)
 H10C(0.2137) H6A(0.7342) H6B(0.7103) H6C(0.786) H12A(0.3978) H12B(0.4967)
 H12C(0.3807)
 Fixed Y: H3A(0.243) H3B(0.1609) H5A(0.3896) H5B(0.3721) H2A(0.4103)
 H2B(0.3108) H2C(0.3763) H7A(0.2498) H7B(0.1988) H8A(0.0409) H8B(0.1048)
 H8C(0.093) H11A(0.2985) H11B(0.3476) H1A(0.2382) H1B(0.3374) H9A(0.1115)
 H9B(0.0461) H4A(0.0692) H4B(0.1506) H4C(0.0838) H10A(0.167) H10B(0.1049)
 H10C(0.0484) H6A(0.3751) H6B(0.2608) H6C(0.3004) H12A(0.2591) H12B(0.2961)
 H12C(0.3744)
 Fixed Z: H3A(0.3937) H3B(0.3292) H5A(0.3005) H5B(0.2183) H2A(0.4112)
 H2B(0.4765) H2C(0.4695) H7A(0.2877) H7B(0.217) H8A(0.2875) H8B(0.3495)
 H8C(0.3591) H11A(0.116) H11B(0.1781) H1A(0.3959) H1B(0.3309) H9A(0.1097)
 H9B(0.1835) H4A(0.4129) H4B(0.4786) H4C(0.4678) H10A(0.0443) H10B(0.1195)
 H10C(0.0553) H6A(0.1745) H6B(0.1818) H6C(0.2556) H12A(0.0305) H12B(0.0959)
 H12C(0.042)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F16 F 0.51422(17) 0.44091(11) 0.86885(9) 0.0275(4) Uani 1 1 d . . . . .
F11 F 0.46974(17) 0.11326(11) 0.91549(8) 0.0275(4) Uani 1 1 d . . . . .
F6 F 0.70364(18) 0.42924(11) 0.69701(9) 0.0298(4) Uani 1 1 d . . . . .
F15 F 0.35406(18) 0.21759(11) 0.62922(9) 0.0297(4) Uani 1 1 d . . . . .
F10 F 0.64923(18) 0.10357(11) 0.64436(9) 0.0294(4) Uani 1 1 d . . . . .
F5 F 0.45863(18) 0.42334(11) 0.59960(8) 0.0288(4) Uani 1 1 d . . . . .
F12 F 0.29682(19) -0.03153(11) 0.92284(9) 0.0331(4) Uani 1 1 d . . . . .
F20 F 0.76049(17) 0.11925(11) 0.81721(9) 0.0276(4) Uani 1 1 d . . . . .
F17 F 0.70296(19) 0.44210(11) 0.98711(9) 0.0343(4) Uani 1 1 d . . . . .
F18 F 0.92311(19) 0.28648(13) 1.02346(9) 0.0379(4) Uani 1 1 d . . . . .
F1 F 0.26827(18) 0.31727(12) 0.88495(9) 0.0321(4) Uani 1 1 d . . . . .
F7 F 0.94456(19) 0.43104(13) 0.57758(10) 0.0420(5) Uani 1 1 d . . . . .
F19 F 0.95105(18) 0.12399(12) 0.93568(10) 0.0357(4) Uani 1 1 d . . . . .
F9 F 0.88794(19) 0.10816(13) 0.52651(10) 0.0424(4) Uani 1 1 d . . . . .
F13 F 0.14697(19) -0.05418(12) 0.78759(10) 0.0383(4) Uani 1 1 d . . . . .
F14 F 0.17611(19) 0.07329(13) 0.64062(10) 0.0395(4) Uani 1 1 d . . . . .
F3 F -0.0208(2) 0.56799(13) 0.71744(12) 0.0492(5) Uani 1 1 d . . . . .
F4 F 0.2077(2) 0.55439(13) 0.58603(10) 0.0451(5) Uani 1 1 d . . . . .
F2 F 0.01458(19) 0.44937(13) 0.86795(11) 0.0447(5) Uani 1 1 d . . . . .
F8 F 1.0378(2) 0.27089(15) 0.48928(10) 0.0499(5) Uani 1 1 d . . . . .
N2 N 0.2865(2) 0.19517(15) 0.19995(12) 0.0196(5) Uani 1 1 d . . . . .
N1 N 0.4795(2) 0.25259(15) 0.31177(12) 0.0213(5) Uani 1 1 d . . . . .
C24 C 0.7146(3) 0.1889(2) 0.63028(15) 0.0230(6) Uani 1 1 d . . . . .
C26 C 0.4019(3) 0.10743(19) 0.84394(15) 0.0212(6) Uani 1 1 d . . . . .
C27 C 0.3100(3) 0.03232(19) 0.85076(16) 0.0235(6) Uani 1 1 d . . . . .
C33 C 0.7156(3) 0.36154(19) 0.94515(15) 0.0229(6) Uani 1 1 d . . . . .
C34 C 0.8270(3) 0.2830(2) 0.96330(16) 0.0253(6) Uani 1 1 d . . . . .
C30 C 0.3431(3) 0.15732(19) 0.70453(15) 0.0224(6) Uani 1 1 d . . . . .
C35 C 0.8403(3) 0.2015(2) 0.92000(16) 0.0245(6) Uani 1 1 d . . . . .
C31 C 0.6223(3) 0.27739(18) 0.83819(14) 0.0192(5) Uani 1 1 d . . . . .
C25 C 0.4252(3) 0.17324(18) 0.77058(15) 0.0187(5) Uani 1 1 d . . . . .
C36 C 0.7396(3) 0.20145(19) 0.85941(15) 0.0211(6) Uani 1 1 d . . . . .
C3 C 0.6001(3) 0.1949(2) 0.36703(17) 0.0309(7) Uani 1 1 d . . . . .
H3A H 0.6474 0.2430 0.3937 0.037 Uiso 1 1 calc R U . . .
H3B H 0.6830 0.1609 0.3292 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7446(3) 0.3475(2) 0.65553(15) 0.0230(6) Uani 1 1 d . . . . .
C28 C 0.2341(3) 0.0202(2) 0.78281(17) 0.0264(6) Uani 1 1 d . . . . .
C13 C 0.3794(3) 0.36292(19) 0.74394(15) 0.0200(5) Uani 1 1 d . . . . .
C32 C 0.6173(3) 0.35800(19) 0.88356(15) 0.0212(6) Uani 1 1 d . . . . .
C5 C 0.5487(3) 0.3405(2) 0.26088(16) 0.0274(6) Uani 1 1 d . . . . .
H5A H 0.5542 0.3896 0.3005 0.033 Uiso 1 1 calc R U . . .
H5B H 0.4771 0.3721 0.2183 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6593(3) 0.26776(19) 0.67659(15) 0.0211(6) Uani 1 1 d . . . . .
C2 C 0.3712(3) 0.3531(2) 0.43746(16) 0.0314(7) Uani 1 1 d . . . . .
H2A H 0.4221 0.4103 0.4112 0.047 Uiso 1 1 calc R U . . .
H2B H 0.4386 0.3108 0.4765 0.047 Uiso 1 1 calc R U . . .
H2C H 0.2730 0.3763 0.4695 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2582(3) 0.3746(2) 0.80848(16) 0.0239(6) Uani 1 1 d . . . . .
C18 C 0.3532(3) 0.42599(19) 0.66923(15) 0.0216(6) Uani 1 1 d . . . . .
C7 C 0.1334(3) 0.1916(2) 0.25526(16) 0.0245(6) Uani 1 1 d . . . . .
H7A H 0.1150 0.2498 0.2877 0.029 Uiso 1 1 calc R U . . .
H7B H 0.0499 0.1988 0.2170 0.029 Uiso 1 1 calc R U . . .
C29 C 0.2501(3) 0.0843(2) 0.70881(16) 0.0267(6) Uani 1 1 d . . . . .
C8 C 0.1187(3) 0.0994(2) 0.31843(17) 0.0312(7) Uani 1 1 d . . . . .
H8A H 0.1350 0.0409 0.2875 0.047 Uiso 1 1 calc R U . . .
H8B H 0.0150 0.1048 0.3495 0.047 Uiso 1 1 calc R U . . .
H8C H 0.1967 0.0930 0.3591 0.047 Uiso 1 1 calc R U . . .
C23 C 0.8401(3) 0.1884(2) 0.56828(16) 0.0293(6) Uani 1 1 d . . . . .
C17 C 0.2218(4) 0.4944(2) 0.65947(17) 0.0303(7) Uani 1 1 d . . . . .
C11 C 0.2677(3) 0.29280(19) 0.14225(16) 0.0262(6) Uani 1 1 d . . . . .
H11A H 0.1692 0.2985 0.1160 0.031 Uiso 1 1 calc R U . . .
H11B H 0.2587 0.3476 0.1781 0.031 Uiso 1 1 calc R U . . .
C1 C 0.3398(3) 0.2942(2) 0.36812(16) 0.0258(6) Uani 1 1 d . . . . .
H1A H 0.2853 0.2382 0.3959 0.031 Uiso 1 1 calc R U . . .
H1B H 0.2683 0.3374 0.3309 0.031 Uiso 1 1 calc R U . . .
B1 B 0.4416(3) 0.1734(2) 0.25075(18) 0.0204(6) Uani 1 1 d . . . . .
C21 C 0.8694(3) 0.3502(2) 0.59480(16) 0.0292(7) Uani 1 1 d . . . . .
C9 C 0.3123(3) 0.10910(19) 0.14491(15) 0.0231(6) Uani 1 1 d . . . . .
H9A H 0.4129 0.1115 0.1097 0.028 Uiso 1 1 calc R U . . .
H9B H 0.3204 0.0461 0.1835 0.028 Uiso 1 1 calc R U . . .
C22 C 0.9167(3) 0.2705(2) 0.55045(16) 0.0330(7) Uani 1 1 d . . . . .
C4 C 0.5441(4) 0.1177(2) 0.43793(17) 0.0374(8) Uani 1 1 d . . . . .
H4A H 0.4968 0.0692 0.4129 0.056 Uiso 1 1 calc R U . . .
H4B H 0.4672 0.1506 0.4786 0.056 Uiso 1 1 calc R U . . .
H4C H 0.6322 0.0838 0.4678 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1256(3) 0.4411(2) 0.80148(18) 0.0299(7) Uani 1 1 d . . . . .
C16 C 0.1066(3) 0.5013(2) 0.7260(2) 0.0316(7) Uani 1 1 d . . . . .
C10 C 0.1882(3) 0.1072(2) 0.08573(16) 0.0286(6) Uani 1 1 d . . . . .
H10A H 0.1835 0.1670 0.0443 0.043 Uiso 1 1 calc R U . . .
H10B H 0.0875 0.1049 0.1195 0.043 Uiso 1 1 calc R U . . .
H10C H 0.2137 0.0484 0.0553 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7091(3) 0.3171(2) 0.21402(19) 0.0386(8) Uani 1 1 d . . . . .
H6A H 0.7342 0.3751 0.1745 0.058 Uiso 1 1 calc R U . . .
H6B H 0.7103 0.2608 0.1818 0.058 Uiso 1 1 calc R U . . .
H6C H 0.7860 0.3004 0.2556 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3972(3) 0.3069(2) 0.07143(16) 0.0318(7) Uani 1 1 d . . . . .
H12A H 0.3978 0.2591 0.0305 0.048 Uiso 1 1 calc R U . . .
H12B H 0.4967 0.2961 0.0959 0.048 Uiso 1 1 calc R U . . .
H12C H 0.3807 0.3744 0.0420 0.048 Uiso 1 1 calc R U . . .
B2 B 0.5212(3) 0.2709(2) 0.75754(17) 0.0191(6) Uani 1 1 d . . . . .
H1C H 0.430(3) 0.1039(17) 0.2940(13) 0.012(6) Uiso 1 1 d . . . . .
H1D H 0.543(3) 0.1674(17) 0.2014(14) 0.018(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F16 C32 1.359(3) . ?
F11 C26 1.357(3) . ?
F6 C20 1.358(3) . ?
F15 C30 1.361(3) . ?
F10 C24 1.359(3) . ?
F5 C18 1.355(3) . ?
F12 C27 1.349(3) . ?
F20 C36 1.366(3) . ?
F17 C33 1.349(3) . ?
F18 C34 1.354(3) . ?
F1 C14 1.359(3) . ?
F7 C21 1.353(3) . ?
F19 C35 1.350(3) . ?
F9 C23 1.350(3) . ?
F13 C28 1.350(3) . ?
F14 C29 1.360(3) . ?
F3 C16 1.345(3) . ?
F4 C17 1.341(3) . ?
F2 C15 1.353(3) . ?
F8 C22 1.352(3) . ?
N2 C7 1.518(3) . ?
N2 C11 1.518(3) . ?
N2 B1 1.631(3) . ?
N2 C9 1.536(3) . ?
N1 C3 1.517(3) . ?
N1 C5 1.521(3) . ?
N1 C1 1.517(3) . ?
N1 B1 1.639(3) . ?
C24 C19 1.386(4) . ?
C24 C23 1.387(3) . ?
C26 C27 1.384(3) . ?
C26 C25 1.389(3) . ?
C27 C28 1.370(4) . ?
C33 C34 1.369(4) . ?
C33 C32 1.386(3) . ?
C34 C35 1.373(4) . ?
C30 C25 1.394(3) . ?
C30 C29 1.371(3) . ?
C35 C36 1.379(3) . ?
C31 C36 1.390(4) . ?
C31 C32 1.390(3) . ?
C31 B2 1.657(4) . ?
C25 B2 1.661(3) . ?
C3 C4 1.527(3) . ?
C20 C19 1.396(3) . ?
C20 C21 1.372(4) . ?
C28 C29 1.376(4) . ?
C13 C14 1.394(3) . ?
C13 C18 1.392(3) . ?
C13 B2 1.650(4) . ?
C5 C6 1.523(4) . ?
C19 B2 1.658(4) . ?
C2 C1 1.520(3) . ?
C14 C15 1.376(4) . ?
C18 C17 1.386(4) . ?
C7 C8 1.517(3) . ?
C23 C22 1.376(4) . ?
C17 C16 1.376(4) . ?
C11 C12 1.515(4) . ?
C21 C22 1.366(4) . ?
C9 C10 1.522(3) . ?
C15 C16 1.373(4) . ?

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 N2 C11 105.5(2) . . ?
C7 N2 B1 115.91(19) . . ?
C7 N2 C9 108.89(17) . . ?
C11 N2 B1 115.63(18) . . ?
C11 N2 C9 109.26(18) . . ?
C9 N2 B1 101.38(19) . . ?
C3 N1 C5 108.11(19) . . ?
C3 N1 B1 105.0(2) . . ?
C5 N1 B1 112.69(18) . . ?
C1 N1 C3 109.8(2) . . ?
C1 N1 C5 107.1(2) . . ?
C1 N1 B1 114.00(18) . . ?
F10 C24 C19 121.3(2) . . ?
F10 C24 C23 114.5(2) . . ?
C19 C24 C23 124.2(2) . . ?
F11 C26 C27 114.9(2) . . ?
F11 C26 C25 121.1(2) . . ?
C27 C26 C25 123.9(2) . . ?
F12 C27 C26 121.0(2) . . ?
F12 C27 C28 119.0(2) . . ?
C28 C27 C26 120.0(2) . . ?
F17 C33 C34 119.7(2) . . ?
F17 C33 C32 120.5(2) . . ?
C34 C33 C32 119.9(2) . . ?
F18 C34 C33 119.9(2) . . ?
F18 C34 C35 120.6(3) . . ?
C33 C34 C35 119.5(2) . . ?
F15 C30 C25 119.0(2) . . ?
F15 C30 C29 116.0(2) . . ?
C29 C30 C25 125.0(2) . . ?
F19 C35 C34 120.6(2) . . ?
F19 C35 C36 121.0(2) . . ?
C34 C35 C36 118.4(3) . . ?
C36 C31 C32 112.8(2) . . ?
C36 C31 B2 119.7(2) . . ?
C32 C31 B2 127.0(2) . . ?
C26 C25 C30 112.9(2) . . ?
C26 C25 B2 128.0(2) . . ?
C30 C25 B2 118.8(2) . . ?
F20 C36 C35 115.7(2) . . ?
F20 C36 C31 118.7(2) . . ?
C35 C36 C31 125.5(2) . . ?
N1 C3 C4 116.8(2) . . ?
F6 C20 C19 119.1(2) . . ?
F6 C20 C21 116.3(2) . . ?
C21 C20 C19 124.6(3) . . ?
F13 C28 C27 120.8(2) . . ?
F13 C28 C29 120.4(2) . . ?
C27 C28 C29 118.8(2) . . ?
C14 C13 B2 119.3(2) . . ?
C18 C13 C14 112.9(2) . . ?
C18 C13 B2 127.3(2) . . ?
F16 C32 C33 115.0(2) . . ?
F16 C32 C31 121.2(2) . . ?
C33 C32 C31 123.8(3) . . ?
N1 C5 C6 115.9(2) . . ?
C24 C19 C20 113.1(2) . . ?
C24 C19 B2 127.3(2) . . ?
C20 C19 B2 119.2(2) . . ?
F1 C14 C13 119.2(2) . . ?
F1 C14 C15 116.0(2) . . ?
C15 C14 C13 124.9(2) . . ?
F5 C18 C13 120.6(2) . . ?
F5 C18 C17 115.2(2) . . ?
C17 C18 C13 124.1(2) . . ?
C8 C7 N2 116.7(2) . . ?
F14 C29 C30 121.0(2) . . ?
F14 C29 C28 119.7(2) . . ?
C30 C29 C28 119.3(2) . . ?
F9 C23 C24 120.7(2) . . ?
F9 C23 C22 120.2(2) . . ?
C22 C23 C24 119.1(3) . . ?
F4 C17 C18 120.3(3) . . ?
F4 C17 C16 120.1(3) . . ?
C16 C17 C18 119.6(2) . . ?
C12 C11 N2 115.6(2) . . ?
N1 C1 C2 116.8(2) . . ?
N2 B1 N1 120.8(2) . . ?
F7 C21 C20 120.9(3) . . ?
F7 C21 C22 119.7(2) . . ?
C22 C21 C20 119.4(2) . . ?
C10 C9 N2 116.0(2) . . ?
F8 C22 C23 119.3(3) . . ?
F8 C22 C21 121.2(2) . . ?
C21 C22 C23 119.5(2) . . ?
F2 C15 C14 121.2(3) . . ?
F2 C15 C16 119.4(3) . . ?
C16 C15 C14 119.4(3) . . ?
F3 C16 C17 120.0(3) . . ?
F3 C16 C15 120.9(3) . . ?
C15 C16 C17 119.1(3) . . ?
C31 B2 C25 113.87(19) . . ?
C31 B2 C19 101.27(19) . . ?
C13 B2 C31 114.0(2) . . ?
C13 B2 C25 101.34(19) . . ?
C13 B2 C19 113.9(2) . . ?
C19 B2 C25 113.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
