# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_d1469
_database_code_depnum_ccdc_archive 'CCDC 1018458'
_audit_update_record             
;
2014-08-07 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H18 B2 Cl6 N12 O'
_chemical_formula_sum            'C48 H18 B2 Cl6 N12 O'
_chemical_formula_weight         1013.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   19.7916(7)
_cell_length_b                   11.6134(3)
_cell_length_c                   20.9120(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.050(2)
_cell_angle_gamma                90
_cell_volume                     4280.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    7440
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      65.57

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.133
_shelx_estimated_absorpt_T_min   0.342
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5170
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61032
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.550
_diffrn_reflns_theta_max         66.822
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             7540
_reflns_number_gt                5708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+10.4756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7540
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.35507(9) 0.83290(10) 1.06294(7) 0.0595(4) Uani 1 1 d . . . . .
Cl2 Cl 0.48821(7) 0.67437(12) 1.07550(7) 0.0602(4) Uani 1 1 d . . . . .
Cl3 Cl 0.83395(6) 0.95950(10) 0.86446(7) 0.0518(3) Uani 1 1 d . . . . .
Cl4 Cl 0.80344(6) 1.20241(9) 0.78835(7) 0.0474(3) Uani 1 1 d . . . . .
Cl5 Cl 0.37706(6) 1.68927(7) 0.76046(6) 0.0381(2) Uani 1 1 d . . . . .
Cl6 Cl 0.30508(6) 1.60250(8) 0.85856(5) 0.0350(2) Uani 1 1 d . . . . .
O1 O 0.36076(14) 0.9728(2) 0.67717(13) 0.0245(5) Uani 1 1 d . . . . .
N1 N 0.41341(17) 0.9795(2) 0.80828(16) 0.0242(6) Uani 1 1 d . . . . .
N2 N 0.53343(18) 0.8911(2) 0.84304(17) 0.0282(7) Uani 1 1 d . . . . .
N3 N 0.49055(17) 1.0441(2) 0.75790(15) 0.0229(6) Uani 1 1 d . . . . .
N4 N 0.48331(17) 1.2395(2) 0.72314(16) 0.0247(6) Uani 1 1 d . . . . .
N5 N 0.38666(16) 1.1559(2) 0.74638(16) 0.0230(6) Uani 1 1 d . . . . .
N6 N 0.33314(18) 1.1153(2) 0.82555(17) 0.0287(7) Uani 1 1 d . . . . .
N7 N 0.29612(17) 0.9545(2) 0.54566(16) 0.0240(6) Uani 1 1 d . . . . .
N8 N 0.25747(17) 0.7577(2) 0.53024(16) 0.0255(7) Uani 1 1 d . . . . .
N9 N 0.38324(17) 0.8095(2) 0.61310(16) 0.0231(6) Uani 1 1 d . . . . .
N10 N 0.51430(17) 0.8349(2) 0.64360(16) 0.0252(7) Uani 1 1 d . . . . .
N11 N 0.42747(17) 0.9919(2) 0.60097(15) 0.0233(6) Uani 1 1 d . . . . .
N12 N 0.34416(18) 1.1171(2) 0.50940(16) 0.0274(7) Uani 1 1 d . . . . .
C1 C 0.3706(2) 1.0147(3) 0.8404(2) 0.0258(8) Uani 1 1 d . . . . .
C2 C 0.3909(2) 0.9391(3) 0.9020(2) 0.0287(8) Uani 1 1 d . . . . .
C3 C 0.3620(3) 0.9316(3) 0.9507(2) 0.0347(9) Uani 1 1 d . . . . .
H3A H 0.3225 0.9811 0.9477 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3931(3) 0.8489(3) 1.0043(2) 0.0385(10) Uani 1 1 d . . . . .
C5 C 0.4532(3) 0.7792(4) 1.0099(2) 0.0384(10) Uani 1 1 d . . . . .
C6 C 0.4847(2) 0.7907(3) 0.9631(2) 0.0360(9) Uani 1 1 d . . . . .
H6A H 0.5272 0.7457 0.9687 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4521(2) 0.8704(3) 0.9077(2) 0.0303(8) Uani 1 1 d . . . . .
C8 C 0.4701(2) 0.9050(3) 0.8501(2) 0.0265(8) Uani 1 1 d . . . . .
C9 C 0.5448(2) 0.9665(3) 0.79967(19) 0.0247(8) Uani 1 1 d . . . . .
C10 C 0.6145(2) 1.0042(3) 0.8002(2) 0.0280(8) Uani 1 1 d . . . . .
C11 C 0.6865(2) 0.9570(3) 0.8312(2) 0.0313(9) Uani 1 1 d . . . . .
H11A H 0.6962 0.8847 0.8551 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7444(2) 1.0186(3) 0.8266(2) 0.0333(9) Uani 1 1 d . . . . .
C13 C 0.7304(2) 1.1267(3) 0.7917(2) 0.0310(9) Uani 1 1 d . . . . .
C14 C 0.6582(2) 1.1737(3) 0.7605(2) 0.0262(8) Uani 1 1 d . . . . .
H14A H 0.6489 1.2464 0.7373 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5995(2) 1.1122(3) 0.76399(19) 0.0243(8) Uani 1 1 d . . . . .
C16 C 0.5207(2) 1.1397(3) 0.74177(19) 0.0229(7) Uani 1 1 d . . . . .
C17 C 0.4196(2) 1.2485(3) 0.73071(18) 0.0225(7) Uani 1 1 d . . . . .
C18 C 0.3856(2) 1.3502(3) 0.74540(19) 0.0250(8) Uani 1 1 d . . . . .
C19 C 0.3972(2) 1.4668(3) 0.7398(2) 0.0272(8) Uani 1 1 d . . . . .
H19A H 0.4251 1.4930 0.7157 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3669(2) 1.5436(3) 0.7705(2) 0.0287(8) Uani 1 1 d . . . . .
C21 C 0.3291(2) 1.5061(3) 0.8096(2) 0.0281(8) Uani 1 1 d . . . . .
C22 C 0.3143(2) 1.3896(3) 0.8125(2) 0.0277(8) Uani 1 1 d . . . . .
H22A H 0.2864 1.3640 0.8367 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3414(2) 1.3116(3) 0.7790(2) 0.0252(8) Uani 1 1 d . . . . .
C24 C 0.3470(2) 1.1874(3) 0.7825(2) 0.0252(8) Uani 1 1 d . . . . .
C25 C 0.2870(2) 1.0459(3) 0.50103(19) 0.0256(8) Uani 1 1 d . . . . .
C26 C 0.2152(2) 1.0271(3) 0.4373(2) 0.0275(8) Uani 1 1 d . . . . .
C27 C 0.1786(2) 1.0875(3) 0.3729(2) 0.0324(9) Uani 1 1 d . . . . .
H27A H 0.1971 1.1601 0.3670 0.039 Uiso 1 1 calc R U . . .
C28 C 0.1148(2) 1.0393(3) 0.3179(2) 0.0389(10) Uani 1 1 d . . . . .
H28A H 0.0884 1.0802 0.2741 0.047 Uiso 1 1 calc R U . . .
C29 C 0.0885(2) 0.9304(3) 0.3259(2) 0.0370(10) Uani 1 1 d . . . . .
H29A H 0.0444 0.8991 0.2873 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1252(2) 0.8681(3) 0.3884(2) 0.0310(9) Uani 1 1 d . . . . .
H30A H 0.1080 0.7936 0.3929 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1881(2) 0.9173(3) 0.4448(2) 0.0267(8) Uani 1 1 d . . . . .
C32 C 0.2439(2) 0.8699(3) 0.51185(19) 0.0250(8) Uani 1 1 d . . . . .
C33 C 0.3284(2) 0.7294(3) 0.57702(19) 0.0244(8) Uani 1 1 d . . . . .
C34 C 0.3674(2) 0.6206(3) 0.5844(2) 0.0256(8) Uani 1 1 d . . . . .
C35 C 0.3408(2) 0.5115(3) 0.5564(2) 0.0287(8) Uani 1 1 d . . . . .
H35A H 0.2880 0.4963 0.5301 0.034 Uiso 1 1 calc R U . . .
C36 C 0.3939(2) 0.4263(3) 0.5681(2) 0.0319(9) Uani 1 1 d . . . . .
H36A H 0.3771 0.3507 0.5508 0.038 Uiso 1 1 calc R U . . .
C37 C 0.4716(2) 0.4486(3) 0.6049(2) 0.0308(9) Uani 1 1 d . . . . .
H37A H 0.5065 0.3877 0.6127 0.037 Uiso 1 1 calc R U . . .
C38 C 0.4989(2) 0.5576(3) 0.6303(2) 0.0292(8) Uani 1 1 d . . . . .
H38A H 0.5519 0.5729 0.6537 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4462(2) 0.6443(3) 0.62041(19) 0.0245(8) Uani 1 1 d . . . . .
C40 C 0.4547(2) 0.7679(3) 0.63349(19) 0.0234(7) Uani 1 1 d . . . . .
C41 C 0.4978(2) 0.9448(3) 0.62197(19) 0.0239(8) Uani 1 1 d . . . . .
C42 C 0.5396(2) 1.0264(3) 0.60038(19) 0.0257(8) Uani 1 1 d . . . . .
C43 C 0.6137(2) 1.0279(3) 0.6108(2) 0.0304(9) Uani 1 1 d . . . . .
H43A H 0.6482 0.9682 0.6366 0.036 Uiso 1 1 calc R U . . .
C44 C 0.6363(2) 1.1200(3) 0.5820(2) 0.0354(9) Uani 1 1 d . . . . .
H44A H 0.6876 1.1255 0.5905 0.042 Uiso 1 1 calc R U . . .
C45 C 0.5843(2) 1.2043(3) 0.5408(2) 0.0348(9) Uani 1 1 d . . . . .
H45A H 0.6011 1.2655 0.5214 0.042 Uiso 1 1 calc R U . . .
C46 C 0.5093(2) 1.2015(3) 0.5275(2) 0.0315(9) Uani 1 1 d . . . . .
H46A H 0.4741 1.2577 0.4978 0.038 Uiso 1 1 calc R U . . .
C47 C 0.4867(2) 1.1136(3) 0.55891(19) 0.0269(8) Uani 1 1 d . . . . .
C48 C 0.4140(2) 1.0843(3) 0.55581(19) 0.0253(8) Uani 1 1 d . . . . .
B1 B 0.4087(2) 1.0327(3) 0.7405(2) 0.0238(9) Uani 1 1 d . . . . .
B2 B 0.3668(2) 0.9362(3) 0.6153(2) 0.0227(8) Uani 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
Cl1 C4 1.717(4) . ?
Cl2 C5 1.726(4) . ?
Cl3 C12 1.722(4) . ?
Cl4 C13 1.720(4) . ?
Cl5 C20 1.727(4) . ?
Cl6 C21 1.724(4) . ?
O1 B1 1.412(5) . ?
O1 B2 1.417(5) . ?
N1 C1 1.362(4) . ?
N1 C8 1.372(5) . ?
N1 B1 1.511(5) . ?
N2 C8 1.336(5) . ?
N2 C9 1.351(5) . ?
N3 C9 1.370(4) . ?
N3 C16 1.373(4) . ?
N3 B1 1.495(5) . ?
N4 C16 1.335(4) . ?
N4 C17 1.344(5) . ?
N5 C24 1.364(5) . ?
N5 C17 1.373(4) . ?
N5 B1 1.517(5) . ?
N6 C1 1.342(5) . ?
N6 C24 1.346(5) . ?
N7 C32 1.366(5) . ?
N7 C25 1.371(4) . ?
N7 B2 1.507(5) . ?
N8 C33 1.336(5) . ?
N8 C32 1.351(4) . ?
N9 C33 1.367(5) . ?
N9 C40 1.367(5) . ?
N9 B2 1.512(5) . ?
N10 C41 1.344(4) . ?
N10 C40 1.346(5) . ?
N11 C41 1.368(5) . ?
N11 C48 1.374(4) . ?
N11 B2 1.509(5) . ?
N12 C48 1.333(5) . ?
N12 C25 1.346(5) . ?
C1 C2 1.456(5) . ?
C2 C3 1.378(5) . ?
C2 C7 1.411(5) . ?
C3 C4 1.390(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.399(6) . ?
C5 C6 1.385(6) . ?
C6 C7 1.392(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.458(5) . ?
C9 C10 1.442(5) . ?
C10 C11 1.383(5) . ?
C10 C15 1.425(5) . ?
C11 C12 1.391(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.415(5) . ?
C13 C14 1.385(5) . ?
C14 C15 1.394(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.445(5) . ?
C17 C18 1.460(5) . ?
C18 C19 1.387(5) . ?
C18 C23 1.421(5) . ?
C19 C20 1.386(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.405(5) . ?
C21 C22 1.391(5) . ?
C22 C23 1.394(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.446(5) . ?
C25 C26 1.457(5) . ?
C26 C27 1.394(5) . ?
C26 C31 1.419(5) . ?
C27 C28 1.382(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.406(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.377(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.389(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.443(5) . ?
C33 C34 1.452(5) . ?
C34 C35 1.395(5) . ?
C34 C39 1.418(5) . ?
C35 C36 1.382(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.396(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.384(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.396(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.456(5) . ?
C41 C42 1.459(5) . ?
C42 C43 1.381(5) . ?
C42 C47 1.431(5) . ?
C43 C44 1.397(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.397(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.381(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.393(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.452(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 B2 134.7(3) . . ?
C1 N1 C8 112.8(3) . . ?
C1 N1 B1 123.7(3) . . ?
C8 N1 B1 122.7(3) . . ?
C8 N2 C9 116.6(3) . . ?
C9 N3 C16 112.7(3) . . ?
C9 N3 B1 123.1(3) . . ?
C16 N3 B1 123.8(3) . . ?
C16 N4 C17 117.3(3) . . ?
C24 N5 C17 112.2(3) . . ?
C24 N5 B1 123.9(3) . . ?
C17 N5 B1 122.3(3) . . ?
C1 N6 C24 115.9(3) . . ?
C32 N7 C25 111.7(3) . . ?
C32 N7 B2 123.4(3) . . ?
C25 N7 B2 123.0(3) . . ?
C33 N8 C32 116.8(3) . . ?
C33 N9 C40 112.4(3) . . ?
C33 N9 B2 123.4(3) . . ?
C40 N9 B2 122.8(3) . . ?
C41 N10 C40 115.7(3) . . ?
C41 N11 C48 112.6(3) . . ?
C41 N11 B2 123.4(3) . . ?
C48 N11 B2 123.2(3) . . ?
C48 N12 C25 116.8(3) . . ?
N6 C1 N1 123.3(3) . . ?
N6 C1 C2 129.1(3) . . ?
N1 C1 C2 105.8(3) . . ?
C3 C2 C7 122.1(4) . . ?
C3 C2 C1 130.7(4) . . ?
C7 C2 C1 107.2(3) . . ?
C2 C3 C4 117.3(4) . . ?
C2 C3 H3A 121.3 . . ?
C4 C3 H3A 121.3 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 Cl1 118.3(3) . . ?
C5 C4 Cl1 120.7(3) . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 Cl2 118.9(3) . . ?
C4 C5 Cl2 119.5(3) . . ?
C5 C6 C7 117.7(4) . . ?
C5 C6 H6A 121.1 . . ?
C7 C6 H6A 121.1 . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 C8 132.5(4) . . ?
C2 C7 C8 107.3(3) . . ?
N2 C8 N1 122.8(3) . . ?
N2 C8 C7 130.7(3) . . ?
N1 C8 C7 105.3(3) . . ?
N2 C9 N3 122.2(3) . . ?
N2 C9 C10 130.0(3) . . ?
N3 C9 C10 106.0(3) . . ?
C11 C10 C15 121.3(3) . . ?
C11 C10 C9 131.4(3) . . ?
C15 C10 C9 107.2(3) . . ?
C10 C11 C12 118.0(4) . . ?
C10 C11 H11A 121.0 . . ?
C12 C11 H11A 121.0 . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 Cl3 118.1(3) . . ?
C13 C12 Cl3 120.7(3) . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 Cl4 119.1(3) . . ?
C12 C13 Cl4 120.3(3) . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
C14 C15 C10 120.1(3) . . ?
C14 C15 C16 132.3(3) . . ?
C10 C15 C16 107.4(3) . . ?
N4 C16 N3 121.9(3) . . ?
N4 C16 C15 131.3(3) . . ?
N3 C16 C15 105.6(3) . . ?
N4 C17 N5 122.7(3) . . ?
N4 C17 C18 129.4(3) . . ?
N5 C17 C18 105.6(3) . . ?
C19 C18 C23 120.9(3) . . ?
C19 C18 C17 131.4(3) . . ?
C23 C18 C17 107.2(3) . . ?
C20 C19 C18 117.7(3) . . ?
C20 C19 H19A 121.1 . . ?
C18 C19 H19A 121.1 . . ?
C19 C20 C21 121.8(3) . . ?
C19 C20 Cl5 118.4(3) . . ?
C21 C20 Cl5 119.8(3) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 Cl6 119.0(3) . . ?
C20 C21 Cl6 120.5(3) . . ?
C21 C22 C23 118.2(3) . . ?
C21 C22 H22A 120.9 . . ?
C23 C22 H22A 120.9 . . ?
C22 C23 C18 120.5(3) . . ?
C22 C23 C24 131.4(3) . . ?
C18 C23 C24 106.9(3) . . ?
N6 C24 N5 123.2(3) . . ?
N6 C24 C23 128.3(3) . . ?
N5 C24 C23 106.8(3) . . ?
N12 C25 N7 123.0(3) . . ?
N12 C25 C26 128.6(3) . . ?
N7 C25 C26 106.1(3) . . ?
C27 C26 C31 120.1(3) . . ?
C27 C26 C25 132.1(3) . . ?
C31 C26 C25 107.2(3) . . ?
C28 C27 C26 118.5(4) . . ?
C28 C27 H27A 120.7 . . ?
C26 C27 H27A 120.7 . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C30 C29 C28 121.4(4) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C29 C30 C31 118.1(4) . . ?
C29 C30 H30A 120.9 . . ?
C31 C30 H30A 120.9 . . ?
C30 C31 C26 120.9(3) . . ?
C30 C31 C32 131.5(3) . . ?
C26 C31 C32 106.8(3) . . ?
N8 C32 N7 122.7(3) . . ?
N8 C32 C31 127.6(3) . . ?
N7 C32 C31 107.1(3) . . ?
N8 C33 N9 122.9(3) . . ?
N8 C33 C34 128.4(3) . . ?
N9 C33 C34 106.5(3) . . ?
C35 C34 C39 120.9(3) . . ?
C35 C34 C33 131.8(3) . . ?
C39 C34 C33 106.9(3) . . ?
C36 C35 C34 117.8(4) . . ?
C36 C35 H35A 121.1 . . ?
C34 C35 H35A 121.1 . . ?
C35 C36 C37 121.5(3) . . ?
C35 C36 H36A 119.2 . . ?
C37 C36 H36A 119.2 . . ?
C38 C37 C36 121.5(3) . . ?
C38 C37 H37A 119.3 . . ?
C36 C37 H37A 119.3 . . ?
C37 C38 C39 117.9(4) . . ?
C37 C38 H38A 121.1 . . ?
C39 C38 H38A 121.1 . . ?
C38 C39 C34 120.4(3) . . ?
C38 C39 C40 131.9(3) . . ?
C34 C39 C40 107.3(3) . . ?
N10 C40 N9 123.6(3) . . ?
N10 C40 C39 128.1(3) . . ?
N9 C40 C39 105.9(3) . . ?
N10 C41 N11 123.0(3) . . ?
N10 C41 C42 129.5(3) . . ?
N11 C41 C42 106.2(3) . . ?
C43 C42 C47 121.2(3) . . ?
C43 C42 C41 132.1(4) . . ?
C47 C42 C41 106.6(3) . . ?
C42 C43 C44 117.8(4) . . ?
C42 C43 H43A 121.1 . . ?
C44 C43 H43A 121.1 . . ?
C43 C44 C45 120.8(4) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C46 C45 C44 122.0(4) . . ?
C46 C45 H45A 119.0 . . ?
C44 C45 H45A 119.0 . . ?
C45 C46 C47 117.9(4) . . ?
C45 C46 H46A 121.1 . . ?
C47 C46 H46A 121.1 . . ?
C46 C47 C42 120.1(4) . . ?
C46 C47 C48 132.4(4) . . ?
C42 C47 C48 107.4(3) . . ?
N12 C48 N11 122.4(3) . . ?
N12 C48 C47 130.1(3) . . ?
N11 C48 C47 105.9(3) . . ?
O1 B1 N3 117.7(3) . . ?
O1 B1 N1 114.0(3) . . ?
N3 B1 N1 102.1(3) . . ?
O1 B1 N5 116.4(3) . . ?
N3 B1 N5 102.5(3) . . ?
N1 B1 N5 101.9(3) . . ?
O1 B2 N7 114.5(3) . . ?
O1 B2 N11 117.3(3) . . ?
N7 B2 N11 102.7(3) . . ?
O1 B2 N9 115.4(3) . . ?
N7 B2 N9 103.0(3) . . ?
N11 B2 N9 102.0(3) . . ?

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
C24 N6 C1 N1 -7.4(5) . . . . ?
C24 N6 C1 C2 155.1(4) . . . . ?
C8 N1 C1 N6 153.5(3) . . . . ?
B1 N1 C1 N6 -15.9(5) . . . . ?
C8 N1 C1 C2 -12.4(4) . . . . ?
B1 N1 C1 C2 178.2(3) . . . . ?
N6 C1 C2 C3 19.4(7) . . . . ?
N1 C1 C2 C3 -175.8(4) . . . . ?
N6 C1 C2 C7 -158.2(4) . . . . ?
N1 C1 C2 C7 6.6(4) . . . . ?
C7 C2 C3 C4 -3.2(6) . . . . ?
C1 C2 C3 C4 179.5(4) . . . . ?
C2 C3 C4 C5 2.3(6) . . . . ?
C2 C3 C4 Cl1 -176.8(3) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
Cl1 C4 C5 C6 -180.0(3) . . . . ?
C3 C4 C5 Cl2 -178.0(3) . . . . ?
Cl1 C4 C5 Cl2 1.2(5) . . . . ?
C4 C5 C6 C7 -3.2(6) . . . . ?
Cl2 C5 C6 C7 175.7(3) . . . . ?
C5 C6 C7 C2 2.3(6) . . . . ?
C5 C6 C7 C8 179.6(4) . . . . ?
C3 C2 C7 C6 0.9(6) . . . . ?
C1 C2 C7 C6 178.7(3) . . . . ?
C3 C2 C7 C8 -177.0(3) . . . . ?
C1 C2 C7 C8 0.8(4) . . . . ?
C9 N2 C8 N1 9.5(5) . . . . ?
C9 N2 C8 C7 -155.8(4) . . . . ?
C1 N1 C8 N2 -155.7(3) . . . . ?
B1 N1 C8 N2 13.9(5) . . . . ?
C1 N1 C8 C7 12.8(4) . . . . ?
B1 N1 C8 C7 -177.6(3) . . . . ?
C6 C7 C8 N2 -18.2(7) . . . . ?
C2 C7 C8 N2 159.4(4) . . . . ?
C6 C7 C8 N1 174.5(4) . . . . ?
C2 C7 C8 N1 -7.9(4) . . . . ?
C8 N2 C9 N3 -8.0(5) . . . . ?
C8 N2 C9 C10 154.1(4) . . . . ?
C16 N3 C9 N2 154.9(3) . . . . ?
B1 N3 C9 N2 -17.4(5) . . . . ?
C16 N3 C9 C10 -10.9(4) . . . . ?
B1 N3 C9 C10 176.8(3) . . . . ?
N2 C9 C10 C11 18.3(7) . . . . ?
N3 C9 C10 C11 -177.4(4) . . . . ?
N2 C9 C10 C15 -158.0(4) . . . . ?
N3 C9 C10 C15 6.3(4) . . . . ?
C15 C10 C11 C12 0.4(6) . . . . ?
C9 C10 C11 C12 -175.4(4) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C10 C11 C12 Cl3 -179.4(3) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
Cl3 C12 C13 C14 179.3(3) . . . . ?
C11 C12 C13 Cl4 178.6(3) . . . . ?
Cl3 C12 C13 Cl4 -1.5(5) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
Cl4 C13 C14 C15 -179.5(3) . . . . ?
C13 C14 C15 C10 1.2(5) . . . . ?
C13 C14 C15 C16 175.2(4) . . . . ?
C11 C10 C15 C14 -1.2(5) . . . . ?
C9 C10 C15 C14 175.5(3) . . . . ?
C11 C10 C15 C16 -176.6(3) . . . . ?
C9 C10 C15 C16 0.1(4) . . . . ?
C17 N4 C16 N3 9.5(5) . . . . ?
C17 N4 C16 C15 -155.7(4) . . . . ?
C9 N3 C16 N4 -157.6(3) . . . . ?
B1 N3 C16 N4 14.6(5) . . . . ?
C9 N3 C16 C15 11.0(4) . . . . ?
B1 N3 C16 C15 -176.9(3) . . . . ?
C14 C15 C16 N4 -14.0(7) . . . . ?
C10 C15 C16 N4 160.6(4) . . . . ?
C14 C15 C16 N3 179.0(4) . . . . ?
C10 C15 C16 N3 -6.4(4) . . . . ?
C16 N4 C17 N5 -9.7(5) . . . . ?
C16 N4 C17 C18 150.5(4) . . . . ?
C24 N5 C17 N4 152.2(3) . . . . ?
B1 N5 C17 N4 -13.7(5) . . . . ?
C24 N5 C17 C18 -12.1(4) . . . . ?
B1 N5 C17 C18 -178.0(3) . . . . ?
N4 C17 C18 C19 16.8(7) . . . . ?
N5 C17 C18 C19 179.6(4) . . . . ?
N4 C17 C18 C23 -154.7(4) . . . . ?
N5 C17 C18 C23 8.1(4) . . . . ?
C23 C18 C19 C20 2.4(5) . . . . ?
C17 C18 C19 C20 -168.0(4) . . . . ?
C18 C19 C20 C21 3.4(6) . . . . ?
C18 C19 C20 Cl5 -177.1(3) . . . . ?
C19 C20 C21 C22 -6.5(6) . . . . ?
Cl5 C20 C21 C22 174.0(3) . . . . ?
C19 C20 C21 Cl6 169.9(3) . . . . ?
Cl5 C20 C21 Cl6 -9.6(5) . . . . ?
C20 C21 C22 C23 3.3(6) . . . . ?
Cl6 C21 C22 C23 -173.1(3) . . . . ?
C21 C22 C23 C18 2.5(6) . . . . ?
C21 C22 C23 C24 168.1(4) . . . . ?
C19 C18 C23 C22 -5.5(6) . . . . ?
C17 C18 C23 C22 167.0(3) . . . . ?
C19 C18 C23 C24 -174.3(3) . . . . ?
C17 C18 C23 C24 -1.7(4) . . . . ?
C1 N6 C24 N5 10.0(5) . . . . ?
C1 N6 C24 C23 -153.3(4) . . . . ?
C17 N5 C24 N6 -155.3(3) . . . . ?
B1 N5 C24 N6 10.3(5) . . . . ?
C17 N5 C24 C23 11.1(4) . . . . ?
B1 N5 C24 C23 176.7(3) . . . . ?
C22 C23 C24 N6 -7.0(7) . . . . ?
C18 C23 C24 N6 160.1(4) . . . . ?
C22 C23 C24 N5 -172.4(4) . . . . ?
C18 C23 C24 N5 -5.4(4) . . . . ?
C48 N12 C25 N7 11.2(5) . . . . ?
C48 N12 C25 C26 -149.3(4) . . . . ?
C32 N7 C25 N12 -153.9(3) . . . . ?
B2 N7 C25 N12 10.8(5) . . . . ?
C32 N7 C25 C26 10.4(4) . . . . ?
B2 N7 C25 C26 175.0(3) . . . . ?
N12 C25 C26 C27 -13.0(7) . . . . ?
N7 C25 C26 C27 -176.1(4) . . . . ?
N12 C25 C26 C31 157.6(4) . . . . ?
N7 C25 C26 C31 -5.4(4) . . . . ?
C31 C26 C27 C28 1.7(6) . . . . ?
C25 C26 C27 C28 171.3(4) . . . . ?
C26 C27 C28 C29 -1.7(6) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C29 C30 C31 2.0(6) . . . . ?
C29 C30 C31 C26 -2.0(6) . . . . ?
C29 C30 C31 C32 -170.2(4) . . . . ?
C27 C26 C31 C30 0.2(6) . . . . ?
C25 C26 C31 C30 -171.8(3) . . . . ?
C27 C26 C31 C32 171.0(3) . . . . ?
C25 C26 C31 C32 -1.0(4) . . . . ?
C33 N8 C32 N7 -8.8(5) . . . . ?
C33 N8 C32 C31 150.5(4) . . . . ?
C25 N7 C32 N8 151.9(3) . . . . ?
B2 N7 C32 N8 -12.7(5) . . . . ?
C25 N7 C32 C31 -11.1(4) . . . . ?
B2 N7 C32 C31 -175.7(3) . . . . ?
C30 C31 C32 N8 14.7(7) . . . . ?
C26 C31 C32 N8 -154.8(4) . . . . ?
C30 C31 C32 N7 176.5(4) . . . . ?
C26 C31 C32 N7 7.1(4) . . . . ?
C32 N8 C33 N9 9.0(5) . . . . ?
C32 N8 C33 C34 -151.9(4) . . . . ?
C40 N9 C33 N8 -154.7(3) . . . . ?
B2 N9 C33 N8 12.2(5) . . . . ?
C40 N9 C33 C34 9.8(4) . . . . ?
B2 N9 C33 C34 176.7(3) . . . . ?
N8 C33 C34 C35 -13.5(7) . . . . ?
N9 C33 C34 C35 -176.8(4) . . . . ?
N8 C33 C34 C39 158.4(4) . . . . ?
N9 C33 C34 C39 -5.0(4) . . . . ?
C39 C34 C35 C36 3.2(5) . . . . ?
C33 C34 C35 C36 174.1(4) . . . . ?
C34 C35 C36 C37 -1.8(6) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C36 C37 C38 C39 2.4(6) . . . . ?
C37 C38 C39 C34 -1.0(5) . . . . ?
C37 C38 C39 C40 -172.8(4) . . . . ?
C35 C34 C39 C38 -1.8(5) . . . . ?
C33 C34 C39 C38 -174.8(3) . . . . ?
C35 C34 C39 C40 171.8(3) . . . . ?
C33 C34 C39 C40 -1.1(4) . . . . ?
C41 N10 C40 N9 -9.8(5) . . . . ?
C41 N10 C40 C39 150.2(4) . . . . ?
C33 N9 C40 N10 153.3(3) . . . . ?
B2 N9 C40 N10 -13.7(5) . . . . ?
C33 N9 C40 C39 -10.5(4) . . . . ?
B2 N9 C40 C39 -177.4(3) . . . . ?
C38 C39 C40 N10 16.7(7) . . . . ?
C34 C39 C40 N10 -156.0(4) . . . . ?
C38 C39 C40 N9 179.4(4) . . . . ?
C34 C39 C40 N9 6.8(4) . . . . ?
C40 N10 C41 N11 9.5(5) . . . . ?
C40 N10 C41 C42 -155.1(4) . . . . ?
C48 N11 C41 N10 -155.7(3) . . . . ?
B2 N11 C41 N10 14.4(5) . . . . ?
C48 N11 C41 C42 11.9(4) . . . . ?
B2 N11 C41 C42 -178.0(3) . . . . ?
N10 C41 C42 C43 -17.5(6) . . . . ?
N11 C41 C42 C43 176.0(4) . . . . ?
N10 C41 C42 C47 159.6(4) . . . . ?
N11 C41 C42 C47 -6.9(4) . . . . ?
C47 C42 C43 C44 2.7(5) . . . . ?
C41 C42 C43 C44 179.4(4) . . . . ?
C42 C43 C44 C45 -3.4(5) . . . . ?
C43 C44 C45 C46 0.8(6) . . . . ?
C44 C45 C46 C47 2.6(6) . . . . ?
C45 C46 C47 C42 -3.3(5) . . . . ?
C45 C46 C47 C48 -179.2(4) . . . . ?
C43 C42 C47 C46 0.7(5) . . . . ?
C41 C42 C47 C46 -176.8(3) . . . . ?
C43 C42 C47 C48 177.5(3) . . . . ?
C41 C42 C47 C48 0.0(4) . . . . ?
C25 N12 C48 N11 -9.2(5) . . . . ?
C25 N12 C48 C47 154.5(4) . . . . ?
C41 N11 C48 N12 155.3(3) . . . . ?
B2 N11 C48 N12 -14.8(5) . . . . ?
C41 N11 C48 C47 -11.8(4) . . . . ?
B2 N11 C48 C47 178.0(3) . . . . ?
C46 C47 C48 N12 17.3(6) . . . . ?
C42 C47 C48 N12 -159.0(4) . . . . ?
C46 C47 C48 N11 -176.9(4) . . . . ?
C42 C47 C48 N11 6.8(4) . . . . ?
B2 O1 B1 N3 -14.8(6) . . . . ?
B2 O1 B1 N1 -134.4(4) . . . . ?
B2 O1 B1 N5 107.5(4) . . . . ?
C9 N3 B1 O1 -91.4(4) . . . . ?
C16 N3 B1 O1 97.2(4) . . . . ?
C9 N3 B1 N1 34.2(4) . . . . ?
C16 N3 B1 N1 -137.2(3) . . . . ?
C9 N3 B1 N5 139.4(3) . . . . ?
C16 N3 B1 N5 -31.9(4) . . . . ?
C1 N1 B1 O1 -96.1(4) . . . . ?
C8 N1 B1 O1 95.5(4) . . . . ?
C1 N1 B1 N3 135.9(3) . . . . ?
C8 N1 B1 N3 -32.5(4) . . . . ?
C1 N1 B1 N5 30.2(4) . . . . ?
C8 N1 B1 N5 -138.2(3) . . . . ?
C24 N5 B1 O1 97.1(4) . . . . ?
C17 N5 B1 O1 -98.7(4) . . . . ?
C24 N5 B1 N3 -133.0(3) . . . . ?
C17 N5 B1 N3 31.2(4) . . . . ?
C24 N5 B1 N1 -27.5(4) . . . . ?
C17 N5 B1 N1 136.7(3) . . . . ?
B1 O1 B2 N7 -137.7(4) . . . . ?
B1 O1 B2 N11 -17.2(5) . . . . ?
B1 O1 B2 N9 103.0(4) . . . . ?
C32 N7 B2 O1 -97.7(4) . . . . ?
C25 N7 B2 O1 99.4(4) . . . . ?
C32 N7 B2 N11 134.0(3) . . . . ?
C25 N7 B2 N11 -28.8(4) . . . . ?
C32 N7 B2 N9 28.3(4) . . . . ?
C25 N7 B2 N9 -134.6(3) . . . . ?
C41 N11 B2 O1 95.4(4) . . . . ?
C48 N11 B2 O1 -95.5(4) . . . . ?
C41 N11 B2 N7 -138.2(3) . . . . ?
C48 N11 B2 N7 30.9(4) . . . . ?
C41 N11 B2 N9 -31.6(4) . . . . ?
C48 N11 B2 N9 137.4(3) . . . . ?
C33 N9 B2 O1 97.3(4) . . . . ?
C40 N9 B2 O1 -97.1(4) . . . . ?
C33 N9 B2 N7 -28.1(4) . . . . ?
C40 N9 B2 N7 137.4(3) . . . . ?
C33 N9 B2 N11 -134.4(3) . . . . ?
C40 N9 B2 N11 31.2(4) . . . . ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'slow evaporation from dichloromethane solution'
####################################################################### 
# 
# 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_d13166
_database_code_depnum_ccdc_archive 'CCDC 1018494'
_audit_update_record             
;
2014-08-07 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013

# start Validation Reply Form
_vrf_DIFMX01_d13166              
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: The highest density peak is in the vicinity of 
the n-heptane solvent molecule. The solvent was refined
with bond length and anisotropic constraints to give a sensible
geometry. A disorder model does not improve the refinement.
;
_vrf_PLAT019_d13166              
;
PROBLEM: Check _diffrn_measured_fraction_theta_full/_max       0.978      
RESPONSE: 97.5% are collected to theta max. The geometry of the
diffractometer with CuKalpha radiation has to be considered.
;
_vrf_PLAT097_d13166              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.00 eA-3 
RESPONSE: SEE ABOVE
;
_vrf_PLAT234_d13166              
;
PROBLEM: Large Hirshfeld Difference C2S    --  C3S     ..       0.28 Ang. 
RESPONSE: Anisotropic restraints on the solvent are fairly loose.
DELU 0.01 C1S > C7S in SHELXL-2013.
;
# end Validation Reply Form


_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H12 B2 F12 N12 O, C7 H16'
_chemical_formula_sum            'C55 H28 B2 F12 N12 O'
_chemical_formula_weight         1122.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.5201(4)
_cell_length_b                   18.9039(7)
_cell_length_c                   22.5091(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.163(2)
_cell_angle_gamma                90
_cell_volume                     4839.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    5191
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      65.73

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    1.108
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6549
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32959
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.069
_diffrn_reflns_theta_max         66.755
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             8365
_reflns_number_gt                6255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+4.9410P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8365
_refine_ls_number_parameters     739
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.63824(16) 0.59894(9) 0.03874(8) 0.0377(4) Uani 1 1 d . . . . .
F2 F 0.42388(18) 0.65369(10) -0.00391(9) 0.0459(5) Uani 1 1 d . . . . .
F3 F 0.22953(16) 0.60069(11) 0.03025(9) 0.0472(5) Uani 1 1 d . . . . .
F4 F 0.23747(15) 0.48203(11) 0.09824(9) 0.0416(5) Uani 1 1 d . . . . .
F5 F 0.22422(14) 0.23367(10) 0.13753(8) 0.0353(4) Uani 1 1 d . . . . .
F6 F 0.19749(14) 0.09876(10) 0.09715(8) 0.0358(4) Uani 1 1 d . . . . .
F7 F 0.38347(15) 0.01984(9) 0.08256(8) 0.0350(4) Uani 1 1 d . . . . .
F8 F 0.60429(14) 0.07187(9) 0.10782(8) 0.0336(4) Uani 1 1 d . . . . .
F9 F 0.96736(15) 0.18091(9) 0.06953(9) 0.0388(5) Uani 1 1 d . . . . .
F10 F 1.12733(16) 0.24146(11) 0.01065(10) 0.0482(5) Uani 1 1 d . . . . .
F11 F 1.14395(16) 0.38234(11) 0.00226(9) 0.0481(5) Uani 1 1 d . . . . .
F12 F 0.99540(15) 0.46845(10) 0.05245(8) 0.0375(4) Uani 1 1 d . . . . .
O1 O 0.70994(16) 0.36440(10) 0.24206(8) 0.0234(4) Uani 1 1 d . . . . .
N1 N 0.6463(2) 0.48695(12) 0.26382(10) 0.0237(5) Uani 1 1 d . . . . .
N2 N 0.4568(2) 0.46460(13) 0.28887(11) 0.0268(5) Uani 1 1 d . . . . .
N3 N 0.6214(2) 0.39541(12) 0.33094(10) 0.0208(5) Uani 1 1 d . . . . .
N4 N 0.7801(2) 0.36720(12) 0.40809(10) 0.0229(5) Uani 1 1 d . . . . .
N5 N 0.8105(2) 0.43709(12) 0.32407(10) 0.0227(5) Uani 1 1 d . . . . .
N6 N 0.8293(2) 0.54652(13) 0.27481(10) 0.0290(6) Uani 1 1 d . . . . .
N7 N 0.59797(19) 0.41337(12) 0.14743(10) 0.0198(5) Uani 1 1 d . . . . .
N8 N 0.4141(2) 0.35666(13) 0.14605(10) 0.0236(5) Uani 1 1 d . . . . .
N9 N 0.59239(19) 0.29084(12) 0.16455(10) 0.0204(5) Uani 1 1 d . . . . .
N10 N 0.73940(19) 0.22009(12) 0.13086(10) 0.0217(5) Uani 1 1 d . . . . .
N11 N 0.76469(18) 0.34397(12) 0.14268(10) 0.0191(5) Uani 1 1 d . . . . .
N12 N 0.75605(19) 0.46074(12) 0.10355(10) 0.0228(5) Uani 1 1 d . . . . .
C1 C 0.7136(3) 0.54349(15) 0.25375(12) 0.0274(6) Uani 1 1 d . . . . .
C2 C 0.6309(3) 0.59933(16) 0.23146(13) 0.0321(7) Uani 1 1 d . . . . .
C3 C 0.6478(4) 0.66800(18) 0.21208(15) 0.0440(9) Uani 1 1 d . . . . .
H3A H 0.7243 0.6853 0.2096 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5498(4) 0.7099(2) 0.19662(18) 0.0563(11) Uani 1 1 d . . . . .
H4A H 0.5593 0.7568 0.1828 0.068 Uiso 1 1 calc R U . . .
C5 C 0.4369(4) 0.6856(2) 0.20060(18) 0.0537(10) Uani 1 1 d . . . . .
H5A H 0.3714 0.7159 0.1891 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4184(3) 0.61787(18) 0.22107(15) 0.0408(8) Uani 1 1 d . . . . .
H6A H 0.3418 0.6017 0.2249 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5168(3) 0.57430(16) 0.23592(13) 0.0301(7) Uani 1 1 d . . . . .
C8 C 0.5301(3) 0.50335(15) 0.26110(12) 0.0259(6) Uani 1 1 d . . . . .
C9 C 0.5060(2) 0.41403(15) 0.32611(13) 0.0238(6) Uani 1 1 d . . . . .
C10 C 0.4639(3) 0.37997(15) 0.37716(13) 0.0260(6) Uani 1 1 d . . . . .
C11 C 0.3530(3) 0.37618(17) 0.39376(15) 0.0341(7) Uani 1 1 d . . . . .
H11A H 0.2874 0.3995 0.3711 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3416(3) 0.33735(18) 0.44438(16) 0.0392(8) Uani 1 1 d . . . . .
H12A H 0.2661 0.3321 0.4557 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4380(3) 0.30588(18) 0.47904(15) 0.0382(8) Uani 1 1 d . . . . .
H13A H 0.4265 0.2786 0.5131 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5503(3) 0.31288(16) 0.46559(13) 0.0307(7) Uani 1 1 d . . . . .
H14A H 0.6163 0.2935 0.4911 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5630(3) 0.34932(15) 0.41344(13) 0.0248(6) Uani 1 1 d . . . . .
C16 C 0.6649(2) 0.36543(15) 0.38481(12) 0.0224(6) Uani 1 1 d . . . . .
C17 C 0.8497(2) 0.40749(15) 0.37898(12) 0.0231(6) Uani 1 1 d . . . . .
C18 C 0.9612(2) 0.44121(15) 0.40096(13) 0.0248(6) Uani 1 1 d . . . . .
C19 C 1.0411(2) 0.43288(17) 0.45356(14) 0.0285(7) Uani 1 1 d . . . . .
H19A H 1.0315 0.3965 0.4815 0.034 Uiso 1 1 calc R U . . .
C20 C 1.1350(3) 0.47902(18) 0.46403(15) 0.0349(7) Uani 1 1 d . . . . .
H20A H 1.1911 0.4737 0.4995 0.042 Uiso 1 1 calc R U . . .
C21 C 1.1497(3) 0.53342(18) 0.42367(15) 0.0355(7) Uani 1 1 d . . . . .
H21A H 1.2154 0.5642 0.4323 0.043 Uiso 1 1 calc R U . . .
C22 C 1.0704(3) 0.54294(17) 0.37167(14) 0.0320(7) Uani 1 1 d . . . . .
H22A H 1.0796 0.5804 0.3447 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9769(3) 0.49636(16) 0.35989(13) 0.0264(6) Uani 1 1 d . . . . .
C24 C 0.8734(3) 0.49535(15) 0.31287(12) 0.0256(6) Uani 1 1 d . . . . .
C25 C 0.6461(2) 0.46480(14) 0.11647(11) 0.0201(6) Uani 1 1 d . . . . .
C26 C 0.5492(2) 0.51009(15) 0.09133(12) 0.0231(6) Uani 1 1 d . . . . .
C27 C 0.5426(3) 0.56940(16) 0.05461(13) 0.0277(7) Uani 1 1 d . . . . .
C28 C 0.4339(3) 0.59779(16) 0.03358(14) 0.0322(7) Uani 1 1 d . . . . .
C29 C 0.3323(3) 0.56913(17) 0.04946(14) 0.0334(7) Uani 1 1 d . . . . .
C30 C 0.3370(2) 0.50925(16) 0.08447(13) 0.0277(7) Uani 1 1 d . . . . .
C31 C 0.4449(2) 0.47911(15) 0.10544(12) 0.0229(6) Uani 1 1 d . . . . .
C32 C 0.4781(2) 0.41388(15) 0.13781(12) 0.0218(6) Uani 1 1 d . . . . .
C33 C 0.4719(2) 0.29565(15) 0.15578(12) 0.0228(6) Uani 1 1 d . . . . .
C34 C 0.4307(2) 0.22394(15) 0.14208(12) 0.0237(6) Uani 1 1 d . . . . .
C35 C 0.3185(2) 0.19570(16) 0.12984(13) 0.0260(6) Uani 1 1 d . . . . .
C36 C 0.3046(2) 0.12707(16) 0.11019(13) 0.0270(7) Uani 1 1 d . . . . .
C37 C 0.4013(3) 0.08617(15) 0.10285(13) 0.0263(6) Uani 1 1 d . . . . .
C38 C 0.5139(2) 0.11283(15) 0.11578(13) 0.0248(6) Uani 1 1 d . . . . .
C39 C 0.5297(2) 0.18187(15) 0.13567(12) 0.0226(6) Uani 1 1 d . . . . .
C40 C 0.6326(2) 0.22819(14) 0.14680(12) 0.0203(6) Uani 1 1 d . . . . .
C41 C 0.8011(2) 0.27936(15) 0.12631(12) 0.0200(6) Uani 1 1 d . . . . .
C42 C 0.8981(2) 0.29357(15) 0.09351(12) 0.0230(6) Uani 1 1 d . . . . .
C43 C 0.9715(2) 0.25118(17) 0.06611(13) 0.0280(7) Uani 1 1 d . . . . .
C44 C 1.0529(3) 0.28204(19) 0.03567(14) 0.0336(7) Uani 1 1 d . . . . .
C45 C 1.0620(3) 0.35494(19) 0.03159(14) 0.0335(7) Uani 1 1 d . . . . .
C46 C 0.9881(2) 0.39834(17) 0.05701(13) 0.0280(7) Uani 1 1 d . . . . .
C47 C 0.9058(2) 0.36829(16) 0.08771(12) 0.0237(6) Uani 1 1 d . . . . .
C48 C 0.8107(2) 0.39867(15) 0.11466(12) 0.0218(6) Uani 1 1 d . . . . .
B1 B 0.6976(3) 0.41677(17) 0.28571(14) 0.0211(7) Uani 1 1 d . . . . .
B2 B 0.6695(3) 0.35489(17) 0.18092(14) 0.0205(7) Uani 1 1 d . . . . .
C1S C -0.0805(11) 0.1495(8) 0.3616(7) 0.249(7) Uani 1 1 d D U . . .
H1SA H -0.1219 0.1048 0.3511 0.373 Uiso 1 1 calc R U . . .
H1SB H -0.1376 0.1882 0.3593 0.373 Uiso 1 1 calc R U . . .
H1SC H -0.0367 0.1464 0.4026 0.373 Uiso 1 1 calc R U . . .
C2S C 0.004(2) 0.1634(6) 0.3180(11) 0.431(18) Uani 1 1 d D U . . .
H2SA H -0.0171 0.1367 0.2799 0.518 Uiso 1 1 calc R U . . .
H2SB H 0.0865 0.1532 0.3358 0.518 Uiso 1 1 calc R U . . .
C3S C -0.0190(12) 0.2429(6) 0.3095(4) 0.213(5) Uani 1 1 d D U . . .
H3SA H -0.1042 0.2512 0.2969 0.256 Uiso 1 1 calc R U . . .
H3SB H 0.0057 0.2677 0.3482 0.256 Uiso 1 1 calc R U . . .
C4S C 0.0479(9) 0.2723(6) 0.2626(6) 0.219(5) Uani 1 1 d D U . . .
H4SA H 0.0090 0.2563 0.2224 0.263 Uiso 1 1 calc R U . . .
H4SB H 0.1283 0.2522 0.2694 0.263 Uiso 1 1 calc R U . . .
C5S C 0.0568(9) 0.3521(6) 0.2621(4) 0.187(4) Uani 1 1 d D U . . .
H5SA H -0.0215 0.3721 0.2463 0.224 Uiso 1 1 calc R U . . .
H5SB H 0.0795 0.3691 0.3039 0.224 Uiso 1 1 calc R U . . .
C6S C 0.1445(8) 0.3791(7) 0.2246(5) 0.209(5) Uani 1 1 d D U . . .
H6SA H 0.1283 0.3593 0.1834 0.250 Uiso 1 1 calc R U . . .
H6SB H 0.2255 0.3659 0.2430 0.250 Uiso 1 1 calc R U . . .
C7S C 0.1296(9) 0.4584(7) 0.2234(4) 0.187(4) Uani 1 1 d D U . . .
H7SA H 0.1803 0.4792 0.1970 0.281 Uiso 1 1 calc R U . . .
H7SB H 0.1515 0.4773 0.2642 0.281 Uiso 1 1 calc R U . . .
H7SC H 0.0474 0.4702 0.2083 0.281 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C27 1.334(4) . ?
F2 C28 1.346(4) . ?
F3 C29 1.335(3) . ?
F4 C30 1.338(4) . ?
F5 C35 1.336(3) . ?
F6 C36 1.334(3) . ?
F7 C37 1.339(3) . ?
F8 C38 1.332(3) . ?
F9 C43 1.332(4) . ?
F10 C44 1.340(3) . ?
F11 C45 1.339(3) . ?
F12 C46 1.333(4) . ?
O1 B2 1.393(4) . ?
O1 B1 1.418(4) . ?
N1 C1 1.360(4) . ?
N1 C8 1.366(4) . ?
N1 B1 1.503(4) . ?
N2 C9 1.337(4) . ?
N2 C8 1.345(4) . ?
N3 C16 1.360(4) . ?
N3 C9 1.362(4) . ?
N3 B1 1.502(4) . ?
N4 C16 1.348(4) . ?
N4 C17 1.349(4) . ?
N5 C24 1.364(4) . ?
N5 C17 1.367(4) . ?
N5 B1 1.492(4) . ?
N6 C24 1.338(4) . ?
N6 C1 1.343(4) . ?
N7 C32 1.363(3) . ?
N7 C25 1.364(4) . ?
N7 B2 1.507(4) . ?
N8 C33 1.332(4) . ?
N8 C32 1.339(4) . ?
N9 C40 1.355(4) . ?
N9 C33 1.373(3) . ?
N9 B2 1.512(4) . ?
N10 C41 1.339(4) . ?
N10 C40 1.344(3) . ?
N11 C41 1.361(4) . ?
N11 C48 1.362(4) . ?
N11 B2 1.512(4) . ?
N12 C48 1.336(4) . ?
N12 C25 1.347(3) . ?
C1 C2 1.456(4) . ?
C2 C3 1.393(5) . ?
C2 C7 1.415(5) . ?
C3 C4 1.378(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.398(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.455(4) . ?
C9 C10 1.465(4) . ?
C10 C11 1.390(4) . ?
C10 C15 1.417(4) . ?
C11 C12 1.379(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.386(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.381(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.389(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.458(4) . ?
C17 C18 1.448(4) . ?
C18 C19 1.388(4) . ?
C18 C23 1.424(4) . ?
C19 C20 1.380(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.400(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.377(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.384(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.463(4) . ?
C25 C26 1.448(4) . ?
C26 C27 1.388(4) . ?
C26 C31 1.418(4) . ?
C27 C28 1.375(4) . ?
C28 C29 1.388(5) . ?
C29 C30 1.375(5) . ?
C30 C31 1.380(4) . ?
C31 C32 1.452(4) . ?
C33 C34 1.453(4) . ?
C34 C35 1.385(4) . ?
C34 C39 1.416(4) . ?
C35 C36 1.372(4) . ?
C36 C37 1.388(4) . ?
C37 C38 1.378(4) . ?
C38 C39 1.382(4) . ?
C39 C40 1.463(4) . ?
C41 C42 1.459(4) . ?
C42 C43 1.380(4) . ?
C42 C47 1.423(4) . ?
C43 C44 1.376(4) . ?
C44 C45 1.386(5) . ?
C45 C46 1.372(4) . ?
C46 C47 1.381(4) . ?
C47 C48 1.453(4) . ?
C1S C2S 1.511(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.532(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.509(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.513(5) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.504(5) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.509(5) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 O1 B1 136.1(2) . . ?
C1 N1 C8 113.2(2) . . ?
C1 N1 B1 122.9(2) . . ?
C8 N1 B1 123.1(2) . . ?
C9 N2 C8 116.5(2) . . ?
C16 N3 C9 113.3(2) . . ?
C16 N3 B1 123.0(2) . . ?
C9 N3 B1 123.0(2) . . ?
C16 N4 C17 116.7(2) . . ?
C24 N5 C17 112.9(2) . . ?
C24 N5 B1 122.7(2) . . ?
C17 N5 B1 123.4(2) . . ?
C24 N6 C1 116.7(3) . . ?
C32 N7 C25 113.4(2) . . ?
C32 N7 B2 122.9(2) . . ?
C25 N7 B2 123.0(2) . . ?
C33 N8 C32 116.8(2) . . ?
C40 N9 C33 113.6(2) . . ?
C40 N9 B2 123.8(2) . . ?
C33 N9 B2 121.5(2) . . ?
C41 N10 C40 116.4(2) . . ?
C41 N11 C48 113.4(2) . . ?
C41 N11 B2 124.0(2) . . ?
C48 N11 B2 122.1(2) . . ?
C48 N12 C25 116.2(2) . . ?
N6 C1 N1 122.3(3) . . ?
N6 C1 C2 130.4(3) . . ?
N1 C1 C2 105.6(3) . . ?
C3 C2 C7 120.7(3) . . ?
C3 C2 C1 131.9(3) . . ?
C7 C2 C1 107.3(3) . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 H3A 121.1 . . ?
C2 C3 H3A 121.1 . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 117.4(4) . . ?
C5 C6 H6A 121.3 . . ?
C7 C6 H6A 121.3 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 C8 131.8(3) . . ?
C2 C7 C8 107.2(3) . . ?
N2 C8 N1 122.6(3) . . ?
N2 C8 C7 130.5(3) . . ?
N1 C8 C7 105.5(3) . . ?
N2 C9 N3 123.1(3) . . ?
N2 C9 C10 130.2(3) . . ?
N3 C9 C10 105.3(2) . . ?
C11 C10 C15 121.0(3) . . ?
C11 C10 C9 131.8(3) . . ?
C15 C10 C9 107.1(2) . . ?
C12 C11 C10 117.5(3) . . ?
C12 C11 H11A 121.2 . . ?
C10 C11 H11A 121.2 . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
C13 C14 C15 117.5(3) . . ?
C13 C14 H14A 121.3 . . ?
C15 C14 H14A 121.3 . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 C16 132.7(3) . . ?
C10 C15 C16 106.9(2) . . ?
N4 C16 N3 122.5(2) . . ?
N4 C16 C15 130.2(3) . . ?
N3 C16 C15 105.8(2) . . ?
N4 C17 N5 122.3(2) . . ?
N4 C17 C18 130.2(3) . . ?
N5 C17 C18 106.1(2) . . ?
C19 C18 C23 120.1(3) . . ?
C19 C18 C17 132.3(3) . . ?
C23 C18 C17 107.3(2) . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 H19A 121.0 . . ?
C18 C19 H19A 121.0 . . ?
C19 C20 C21 121.7(3) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C21 C22 C23 118.1(3) . . ?
C21 C22 H22A 121.0 . . ?
C23 C22 H22A 121.0 . . ?
C22 C23 C18 121.1(3) . . ?
C22 C23 C24 131.8(3) . . ?
C18 C23 C24 106.7(2) . . ?
N6 C24 N5 122.9(3) . . ?
N6 C24 C23 129.5(3) . . ?
N5 C24 C23 105.8(2) . . ?
N12 C25 N7 122.8(2) . . ?
N12 C25 C26 130.0(2) . . ?
N7 C25 C26 105.7(2) . . ?
C27 C26 C31 119.9(3) . . ?
C27 C26 C25 132.6(3) . . ?
C31 C26 C25 107.2(2) . . ?
F1 C27 C28 119.3(3) . . ?
F1 C27 C26 121.9(3) . . ?
C28 C27 C26 118.8(3) . . ?
F2 C28 C27 120.3(3) . . ?
F2 C28 C29 118.5(3) . . ?
C27 C28 C29 121.2(3) . . ?
F3 C29 C30 120.4(3) . . ?
F3 C29 C28 118.9(3) . . ?
C30 C29 C28 120.7(3) . . ?
F4 C30 C29 119.5(3) . . ?
F4 C30 C31 121.4(3) . . ?
C29 C30 C31 119.1(3) . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 C32 132.3(3) . . ?
C26 C31 C32 107.3(2) . . ?
N8 C32 N7 122.6(2) . . ?
N8 C32 C31 130.5(2) . . ?
N7 C32 C31 105.4(2) . . ?
N8 C33 N9 123.2(3) . . ?
N8 C33 C34 129.4(2) . . ?
N9 C33 C34 104.9(2) . . ?
C35 C34 C39 120.3(3) . . ?
C35 C34 C33 131.7(3) . . ?
C39 C34 C33 107.7(2) . . ?
F5 C35 C36 119.6(3) . . ?
F5 C35 C34 121.3(3) . . ?
C36 C35 C34 119.1(3) . . ?
F6 C36 C35 120.5(3) . . ?
F6 C36 C37 118.9(3) . . ?
C35 C36 C37 120.7(3) . . ?
F7 C37 C38 120.2(3) . . ?
F7 C37 C36 118.6(3) . . ?
C38 C37 C36 121.2(3) . . ?
F8 C38 C37 119.2(3) . . ?
F8 C38 C39 121.8(3) . . ?
C37 C38 C39 119.0(3) . . ?
C38 C39 C34 119.8(3) . . ?
C38 C39 C40 133.0(3) . . ?
C34 C39 C40 106.9(2) . . ?
N10 C40 N9 123.3(2) . . ?
N10 C40 C39 129.6(2) . . ?
N9 C40 C39 105.5(2) . . ?
N10 C41 N11 122.7(2) . . ?
N10 C41 C42 130.6(3) . . ?
N11 C41 C42 105.4(2) . . ?
C43 C42 C47 118.9(3) . . ?
C43 C42 C41 133.9(3) . . ?
C47 C42 C41 107.1(2) . . ?
F9 C43 C44 119.0(3) . . ?
F9 C43 C42 121.5(3) . . ?
C44 C43 C42 119.4(3) . . ?
F10 C44 C43 119.9(3) . . ?
F10 C44 C45 118.7(3) . . ?
C43 C44 C45 121.3(3) . . ?
F11 C45 C46 120.5(3) . . ?
F11 C45 C44 119.0(3) . . ?
C46 C45 C44 120.5(3) . . ?
F12 C46 C45 120.7(3) . . ?
F12 C46 C47 120.3(3) . . ?
C45 C46 C47 119.0(3) . . ?
C46 C47 C42 120.8(3) . . ?
C46 C47 C48 132.1(3) . . ?
C42 C47 C48 107.0(2) . . ?
N12 C48 N11 123.2(2) . . ?
N12 C48 C47 129.3(3) . . ?
N11 C48 C47 105.6(2) . . ?
O1 B1 N5 114.0(2) . . ?
O1 B1 N3 114.6(2) . . ?
N5 B1 N3 103.1(2) . . ?
O1 B1 N1 117.8(2) . . ?
N5 B1 N1 102.9(2) . . ?
N3 B1 N1 102.6(2) . . ?
O1 B2 N7 118.0(2) . . ?
O1 B2 N9 115.8(2) . . ?
N7 B2 N9 102.3(2) . . ?
O1 B2 N11 114.9(2) . . ?
N7 B2 N11 101.8(2) . . ?
N9 B2 N11 101.7(2) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1S C2S C3S 97.8(10) . . ?
C1S C2S H2SA 112.2 . . ?
C3S C2S H2SA 112.2 . . ?
C1S C2S H2SB 112.2 . . ?
C3S C2S H2SB 112.2 . . ?
H2SA C2S H2SB 109.8 . . ?
C4S C3S C2S 110.5(8) . . ?
C4S C3S H3SA 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 108.1 . . ?
C3S C4S C5S 114.5(10) . . ?
C3S C4S H4SA 108.6 . . ?
C5S C4S H4SA 108.6 . . ?
C3S C4S H4SB 108.6 . . ?
C5S C4S H4SB 108.6 . . ?
H4SA C4S H4SB 107.6 . . ?
C6S C5S C4S 113.3(8) . . ?
C6S C5S H5SA 108.9 . . ?
C4S C5S H5SA 108.9 . . ?
C6S C5S H5SB 108.9 . . ?
C4S C5S H5SB 108.9 . . ?
H5SA C5S H5SB 107.7 . . ?
C5S C6S C7S 105.2(8) . . ?
C5S C6S H6SA 110.7 . . ?
C7S C6S H6SA 110.7 . . ?
C5S C6S H6SB 110.7 . . ?
C7S C6S H6SB 110.7 . . ?
H6SA C6S H6SB 108.8 . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 N6 C1 N1 -8.4(4) . . . . ?
C24 N6 C1 C2 154.6(3) . . . . ?
C8 N1 C1 N6 155.4(3) . . . . ?
B1 N1 C1 N6 -15.1(4) . . . . ?
C8 N1 C1 C2 -11.2(3) . . . . ?
B1 N1 C1 C2 178.3(2) . . . . ?
N6 C1 C2 C3 17.0(5) . . . . ?
N1 C1 C2 C3 -177.9(3) . . . . ?
N6 C1 C2 C7 -158.8(3) . . . . ?
N1 C1 C2 C7 6.3(3) . . . . ?
C7 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C3 C4 -176.3(3) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C7 -1.8(5) . . . . ?
C5 C6 C7 C2 1.5(5) . . . . ?
C5 C6 C7 C8 176.4(3) . . . . ?
C3 C2 C7 C6 -0.1(5) . . . . ?
C1 C2 C7 C6 176.2(3) . . . . ?
C3 C2 C7 C8 -176.1(3) . . . . ?
C1 C2 C7 C8 0.2(3) . . . . ?
C9 N2 C8 N1 8.5(4) . . . . ?
C9 N2 C8 C7 -156.0(3) . . . . ?
C1 N1 C8 N2 -156.4(3) . . . . ?
B1 N1 C8 N2 14.0(4) . . . . ?
C1 N1 C8 C7 11.4(3) . . . . ?
B1 N1 C8 C7 -178.2(2) . . . . ?
C6 C7 C8 N2 -15.6(5) . . . . ?
C2 C7 C8 N2 159.8(3) . . . . ?
C6 C7 C8 N1 177.9(3) . . . . ?
C2 C7 C8 N1 -6.6(3) . . . . ?
C8 N2 C9 N3 -8.1(4) . . . . ?
C8 N2 C9 C10 156.5(3) . . . . ?
C16 N3 C9 N2 155.6(3) . . . . ?
B1 N3 C9 N2 -14.8(4) . . . . ?
C16 N3 C9 C10 -12.2(3) . . . . ?
B1 N3 C9 C10 177.4(2) . . . . ?
N2 C9 C10 C11 17.8(5) . . . . ?
N3 C9 C10 C11 -175.5(3) . . . . ?
N2 C9 C10 C15 -160.0(3) . . . . ?
N3 C9 C10 C15 6.6(3) . . . . ?
C15 C10 C11 C12 -4.5(4) . . . . ?
C9 C10 C11 C12 177.9(3) . . . . ?
C10 C11 C12 C13 2.8(5) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C15 -3.9(5) . . . . ?
C13 C14 C15 C10 2.2(4) . . . . ?
C13 C14 C15 C16 -178.4(3) . . . . ?
C11 C10 C15 C14 2.0(4) . . . . ?
C9 C10 C15 C14 -179.9(3) . . . . ?
C11 C10 C15 C16 -177.5(3) . . . . ?
C9 C10 C15 C16 0.6(3) . . . . ?
C17 N4 C16 N3 7.7(4) . . . . ?
C17 N4 C16 C15 -156.3(3) . . . . ?
C9 N3 C16 N4 -154.7(3) . . . . ?
B1 N3 C16 N4 15.8(4) . . . . ?
C9 N3 C16 C15 12.7(3) . . . . ?
B1 N3 C16 C15 -176.9(2) . . . . ?
C14 C15 C16 N4 -21.1(5) . . . . ?
C10 C15 C16 N4 158.3(3) . . . . ?
C14 C15 C16 N3 172.9(3) . . . . ?
C10 C15 C16 N3 -7.6(3) . . . . ?
C16 N4 C17 N5 -9.2(4) . . . . ?
C16 N4 C17 C18 155.0(3) . . . . ?
C24 N5 C17 N4 156.2(3) . . . . ?
B1 N5 C17 N4 -12.7(4) . . . . ?
C24 N5 C17 C18 -11.4(3) . . . . ?
B1 N5 C17 C18 179.8(2) . . . . ?
N4 C17 C18 C19 13.9(5) . . . . ?
N5 C17 C18 C19 -179.9(3) . . . . ?
N4 C17 C18 C23 -159.6(3) . . . . ?
N5 C17 C18 C23 6.5(3) . . . . ?
C23 C18 C19 C20 -0.4(4) . . . . ?
C17 C18 C19 C20 -173.3(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
C21 C22 C23 C18 1.6(4) . . . . ?
C21 C22 C23 C24 173.5(3) . . . . ?
C19 C18 C23 C22 -0.8(4) . . . . ?
C17 C18 C23 C22 173.7(3) . . . . ?
C19 C18 C23 C24 -174.5(3) . . . . ?
C17 C18 C23 C24 0.0(3) . . . . ?
C1 N6 C24 N5 9.1(4) . . . . ?
C1 N6 C24 C23 -153.9(3) . . . . ?
C17 N5 C24 N6 -155.1(3) . . . . ?
B1 N5 C24 N6 13.8(4) . . . . ?
C17 N5 C24 C23 11.3(3) . . . . ?
B1 N5 C24 C23 -179.7(2) . . . . ?
C22 C23 C24 N6 -14.1(5) . . . . ?
C18 C23 C24 N6 158.7(3) . . . . ?
C22 C23 C24 N5 -179.3(3) . . . . ?
C18 C23 C24 N5 -6.5(3) . . . . ?
C48 N12 C25 N7 9.7(4) . . . . ?
C48 N12 C25 C26 -154.3(3) . . . . ?
C32 N7 C25 N12 -158.0(2) . . . . ?
B2 N7 C25 N12 12.9(4) . . . . ?
C32 N7 C25 C26 9.3(3) . . . . ?
B2 N7 C25 C26 -179.8(2) . . . . ?
N12 C25 C26 C27 -11.9(5) . . . . ?
N7 C25 C26 C27 -178.0(3) . . . . ?
N12 C25 C26 C31 161.7(3) . . . . ?
N7 C25 C26 C31 -4.4(3) . . . . ?
C31 C26 C27 F1 -177.9(2) . . . . ?
C25 C26 C27 F1 -5.0(5) . . . . ?
C31 C26 C27 C28 1.3(4) . . . . ?
C25 C26 C27 C28 174.2(3) . . . . ?
F1 C27 C28 F2 1.7(4) . . . . ?
C26 C27 C28 F2 -177.5(3) . . . . ?
F1 C27 C28 C29 -179.4(3) . . . . ?
C26 C27 C28 C29 1.4(4) . . . . ?
F2 C28 C29 F3 -4.3(4) . . . . ?
C27 C28 C29 F3 176.8(3) . . . . ?
F2 C28 C29 C30 175.8(3) . . . . ?
C27 C28 C29 C30 -3.2(5) . . . . ?
F3 C29 C30 F4 1.2(4) . . . . ?
C28 C29 C30 F4 -178.8(3) . . . . ?
F3 C29 C30 C31 -177.8(3) . . . . ?
C28 C29 C30 C31 2.1(4) . . . . ?
F4 C30 C31 C26 -178.5(2) . . . . ?
C29 C30 C31 C26 0.5(4) . . . . ?
F4 C30 C31 C32 7.6(5) . . . . ?
C29 C30 C31 C32 -173.4(3) . . . . ?
C27 C26 C31 C30 -2.3(4) . . . . ?
C25 C26 C31 C30 -176.8(2) . . . . ?
C27 C26 C31 C32 173.1(2) . . . . ?
C25 C26 C31 C32 -1.5(3) . . . . ?
C33 N8 C32 N7 -9.5(4) . . . . ?
C33 N8 C32 C31 153.9(3) . . . . ?
C25 N7 C32 N8 156.7(2) . . . . ?
B2 N7 C32 N8 -14.1(4) . . . . ?
C25 N7 C32 C31 -10.2(3) . . . . ?
B2 N7 C32 C31 178.9(2) . . . . ?
C30 C31 C32 N8 15.8(5) . . . . ?
C26 C31 C32 N8 -158.7(3) . . . . ?
C30 C31 C32 N7 -178.6(3) . . . . ?
C26 C31 C32 N7 6.8(3) . . . . ?
C32 N8 C33 N9 7.8(4) . . . . ?
C32 N8 C33 C34 -151.7(3) . . . . ?
C40 N9 C33 N8 -151.6(3) . . . . ?
B2 N9 C33 N8 17.2(4) . . . . ?
C40 N9 C33 C34 12.1(3) . . . . ?
B2 N9 C33 C34 -179.0(2) . . . . ?
N8 C33 C34 C35 -18.5(5) . . . . ?
N9 C33 C34 C35 179.1(3) . . . . ?
N8 C33 C34 C39 154.7(3) . . . . ?
N9 C33 C34 C39 -7.6(3) . . . . ?
C39 C34 C35 F5 177.7(3) . . . . ?
C33 C34 C35 F5 -9.8(5) . . . . ?
C39 C34 C35 C36 -1.4(4) . . . . ?
C33 C34 C35 C36 171.1(3) . . . . ?
F5 C35 C36 F6 1.9(4) . . . . ?
C34 C35 C36 F6 -179.0(3) . . . . ?
F5 C35 C36 C37 -178.9(3) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
F6 C36 C37 F7 0.4(4) . . . . ?
C35 C36 C37 F7 -178.8(3) . . . . ?
F6 C36 C37 C38 -179.9(3) . . . . ?
C35 C36 C37 C38 0.9(4) . . . . ?
F7 C37 C38 F8 0.0(4) . . . . ?
C36 C37 C38 F8 -179.7(3) . . . . ?
F7 C37 C38 C39 178.9(2) . . . . ?
C36 C37 C38 C39 -0.8(4) . . . . ?
F8 C38 C39 C34 178.5(2) . . . . ?
C37 C38 C39 C34 -0.4(4) . . . . ?
F8 C38 C39 C40 6.6(5) . . . . ?
C37 C38 C39 C40 -172.3(3) . . . . ?
C35 C34 C39 C38 1.5(4) . . . . ?
C33 C34 C39 C38 -172.7(2) . . . . ?
C35 C34 C39 C40 175.3(3) . . . . ?
C33 C34 C39 C40 1.1(3) . . . . ?
C41 N10 C40 N9 -7.7(4) . . . . ?
C41 N10 C40 C39 155.8(3) . . . . ?
C33 N9 C40 N10 155.4(2) . . . . ?
B2 N9 C40 N10 -13.1(4) . . . . ?
C33 N9 C40 C39 -11.5(3) . . . . ?
B2 N9 C40 C39 180.0(2) . . . . ?
C38 C39 C40 N10 12.8(5) . . . . ?
C34 C39 C40 N10 -159.9(3) . . . . ?
C38 C39 C40 N9 178.5(3) . . . . ?
C34 C39 C40 N9 5.9(3) . . . . ?
C40 N10 C41 N11 6.6(4) . . . . ?
C40 N10 C41 C42 -158.4(3) . . . . ?
C48 N11 C41 N10 -156.2(2) . . . . ?
B2 N11 C41 N10 15.3(4) . . . . ?
C48 N11 C41 C42 12.1(3) . . . . ?
B2 N11 C41 C42 -176.4(2) . . . . ?
N10 C41 C42 C43 -13.6(5) . . . . ?
N11 C41 C42 C43 179.5(3) . . . . ?
N10 C41 C42 C47 161.6(3) . . . . ?
N11 C41 C42 C47 -5.4(3) . . . . ?
C47 C42 C43 F9 -179.3(3) . . . . ?
C41 C42 C43 F9 -4.7(5) . . . . ?
C47 C42 C43 C44 2.2(4) . . . . ?
C41 C42 C43 C44 176.8(3) . . . . ?
F9 C43 C44 F10 -0.8(5) . . . . ?
C42 C43 C44 F10 177.7(3) . . . . ?
F9 C43 C44 C45 -179.0(3) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
F10 C44 C45 F11 0.7(5) . . . . ?
C43 C44 C45 F11 178.9(3) . . . . ?
F10 C44 C45 C46 -179.5(3) . . . . ?
C43 C44 C45 C46 -1.3(5) . . . . ?
F11 C45 C46 F12 0.8(5) . . . . ?
C44 C45 C46 F12 -179.0(3) . . . . ?
F11 C45 C46 C47 -179.0(3) . . . . ?
C44 C45 C46 C47 1.2(5) . . . . ?
F12 C46 C47 C42 -179.2(2) . . . . ?
C45 C46 C47 C42 0.6(4) . . . . ?
F12 C46 C47 C48 6.1(5) . . . . ?
C45 C46 C47 C48 -174.1(3) . . . . ?
C43 C42 C47 C46 -2.3(4) . . . . ?
C41 C42 C47 C46 -178.2(3) . . . . ?
C43 C42 C47 C48 173.6(3) . . . . ?
C41 C42 C47 C48 -2.4(3) . . . . ?
C25 N12 C48 N11 -6.2(4) . . . . ?
C25 N12 C48 C47 155.4(3) . . . . ?
C41 N11 C48 N12 151.7(3) . . . . ?
B2 N11 C48 N12 -20.0(4) . . . . ?
C41 N11 C48 C47 -13.6(3) . . . . ?
B2 N11 C48 C47 174.7(2) . . . . ?
C46 C47 C48 N12 20.4(5) . . . . ?
C42 C47 C48 N12 -154.8(3) . . . . ?
C46 C47 C48 N11 -175.5(3) . . . . ?
C42 C47 C48 N11 9.3(3) . . . . ?
B2 O1 B1 N5 -133.5(3) . . . . ?
B2 O1 B1 N3 108.1(3) . . . . ?
B2 O1 B1 N1 -12.7(5) . . . . ?
C24 N5 B1 O1 97.6(3) . . . . ?
C17 N5 B1 O1 -94.6(3) . . . . ?
C24 N5 B1 N3 -137.6(3) . . . . ?
C17 N5 B1 N3 30.2(3) . . . . ?
C24 N5 B1 N1 -31.2(3) . . . . ?
C17 N5 B1 N1 136.6(3) . . . . ?
C16 N3 B1 O1 92.8(3) . . . . ?
C9 N3 B1 O1 -97.7(3) . . . . ?
C16 N3 B1 N5 -31.7(3) . . . . ?
C9 N3 B1 N5 137.8(2) . . . . ?
C16 N3 B1 N1 -138.3(3) . . . . ?
C9 N3 B1 N1 31.1(3) . . . . ?
C1 N1 B1 O1 -94.4(3) . . . . ?
C8 N1 B1 O1 96.0(3) . . . . ?
C1 N1 B1 N5 31.9(3) . . . . ?
C8 N1 B1 N5 -137.6(2) . . . . ?
C1 N1 B1 N3 138.8(2) . . . . ?
C8 N1 B1 N3 -30.8(3) . . . . ?
B1 O1 B2 N7 3.5(5) . . . . ?
B1 O1 B2 N9 -118.2(3) . . . . ?
B1 O1 B2 N11 123.6(3) . . . . ?
C32 N7 B2 O1 -95.6(3) . . . . ?
C25 N7 B2 O1 94.5(3) . . . . ?
C32 N7 B2 N9 32.8(3) . . . . ?
C25 N7 B2 N9 -137.2(2) . . . . ?
C32 N7 B2 N11 137.7(2) . . . . ?
C25 N7 B2 N11 -32.2(3) . . . . ?
C40 N9 B2 O1 -96.6(3) . . . . ?
C33 N9 B2 O1 95.8(3) . . . . ?
C40 N9 B2 N7 133.7(2) . . . . ?
C33 N9 B2 N7 -34.0(3) . . . . ?
C40 N9 B2 N11 28.7(3) . . . . ?
C33 N9 B2 N11 -138.9(2) . . . . ?
C41 N11 B2 O1 96.0(3) . . . . ?
C48 N11 B2 O1 -93.2(3) . . . . ?
C41 N11 B2 N7 -135.2(2) . . . . ?
C48 N11 B2 N7 35.6(3) . . . . ?
C41 N11 B2 N9 -29.9(3) . . . . ?
C48 N11 B2 N9 140.9(2) . . . . ?
C1S C2S C3S C4S -175.2(14) . . . . ?
C2S C3S C4S C5S -165.0(15) . . . . ?
C3S C4S C5S C6S 167.6(10) . . . . ?
C4S C5S C6S C7S 173.1(10) . . . . ?

_refine_diff_density_max         0.998
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-3


_exptl_crystal_recrystallization_method 
'vapor diffusion of heptane into dichloromethane solution'
