# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1408403'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
(4Z,6E)-2,3,4,5,6,7,8-heptaphenyl-3,8-dihydro-1,2,8-oxazaborocine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H36 B N O'
_chemical_formula_sum            'C47 H36 B N O'
_chemical_formula_weight         641.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.192(4)
_cell_length_b                   10.2930(17)
_cell_length_c                   35.255(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.30(3)
_cell_angle_gamma                90
_cell_volume                     6922(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.74

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            58621
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.248
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             6962
_reflns_number_gt                5968
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
One reflection with error/esd > 10 was omitted. 
The disagreement was caused by beamstop.   

 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 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+7.2821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6962
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.43676(5) 0.38758(9) 0.34847(3) 0.0166(2) Uani 1 1 d . . . . .
C1 C 0.52829(7) 0.25345(12) 0.32806(4) 0.0153(3) Uani 1 1 d . . . . .
H1 H 0.5222 0.2543 0.2995 0.018 Uiso 1 1 calc R U . . .
N1 N 0.45596(6) 0.25540(10) 0.34060(3) 0.0161(2) Uani 1 1 d . . . . .
B1 B 0.46524(8) 0.43354(15) 0.38327(4) 0.0160(3) Uani 1 1 d . . . . .
C3 C 0.60297(7) 0.38940(12) 0.37723(4) 0.0151(3) Uani 1 1 d . . . . .
C2 C 0.57306(7) 0.37273(12) 0.34080(4) 0.0147(3) Uani 1 1 d . . . . .
C4 C 0.57585(7) 0.32211(12) 0.41042(4) 0.0155(3) Uani 1 1 d . . . . .
C5 C 0.50686(7) 0.34154(12) 0.41361(4) 0.0156(3) Uani 1 1 d . . . . .
C15 C 0.45730(8) 0.77245(14) 0.43036(4) 0.0239(3) Uani 1 1 d . . . . .
H15 H 0.4763 0.8147 0.4531 0.029 Uiso 1 1 calc R U . . .
C11 C 0.44795(7) 0.57953(13) 0.39023(4) 0.0182(3) Uani 1 1 d . . . . .
C12 C 0.40254(8) 0.64917(15) 0.36374(4) 0.0266(3) Uani 1 1 d . . . . .
H12 H 0.3838 0.6080 0.3407 0.032 Uiso 1 1 calc R U . . .
C13 C 0.38446(9) 0.77678(16) 0.37046(5) 0.0326(4) Uani 1 1 d . . . . .
H13 H 0.3536 0.8223 0.3522 0.039 Uiso 1 1 calc R U . . .
C14 C 0.41142(9) 0.83809(15) 0.40392(5) 0.0290(3) Uani 1 1 d . . . . .
H14 H 0.3984 0.9251 0.4087 0.035 Uiso 1 1 calc R U . . .
C16 C 0.47544(7) 0.64487(14) 0.42347(4) 0.0198(3) Uani 1 1 d . . . . .
H16 H 0.5072 0.6008 0.4417 0.024 Uiso 1 1 calc R U . . .
C21 C 0.40181(7) 0.20378(13) 0.31398(4) 0.0176(3) Uani 1 1 d . . . . .
C22 C 0.41423(8) 0.09236(14) 0.29296(4) 0.0228(3) Uani 1 1 d . . . . .
H22 H 0.4600 0.0563 0.2945 0.027 Uiso 1 1 calc R U . . .
C23 C 0.35956(9) 0.03452(15) 0.26983(4) 0.0286(3) Uani 1 1 d . . . . .
H23 H 0.3682 -0.0420 0.2560 0.034 Uiso 1 1 calc R U . . .
C24 C 0.29265(8) 0.08689(17) 0.26666(4) 0.0301(4) Uani 1 1 d . . . . .
H24 H 0.2555 0.0465 0.2509 0.036 Uiso 1 1 calc R U . . .
C25 C 0.28067(8) 0.19853(17) 0.28667(4) 0.0287(3) Uani 1 1 d . . . . .
H25 H 0.2352 0.2360 0.2842 0.034 Uiso 1 1 calc R U . . .
C26 C 0.33428(7) 0.25679(15) 0.31041(4) 0.0224(3) Uani 1 1 d . . . . .
H26 H 0.3251 0.3329 0.3243 0.027 Uiso 1 1 calc R U . . .
C31 C 0.56720(7) 0.12804(13) 0.34012(4) 0.0176(3) Uani 1 1 d . . . . .
C32 C 0.63091(8) 0.10583(14) 0.32539(4) 0.0226(3) Uani 1 1 d . . . . .
H32 H 0.6477 0.1673 0.3084 0.027 Uiso 1 1 calc R U . . .
C33 C 0.66989(8) -0.00491(15) 0.33525(4) 0.0271(3) Uani 1 1 d . . . . .
H33 H 0.7131 -0.0189 0.3250 0.033 Uiso 1 1 calc R U . . .
C34 C 0.64604(9) -0.09536(14) 0.35997(4) 0.0282(3) Uani 1 1 d . . . . .
H34 H 0.6730 -0.1706 0.3670 0.034 Uiso 1 1 calc R U . . .
C35 C 0.58285(9) -0.07512(14) 0.37422(4) 0.0268(3) Uani 1 1 d . . . . .
H35 H 0.5661 -0.1373 0.3910 0.032 Uiso 1 1 calc R U . . .
C36 C 0.54316(8) 0.03599(13) 0.36426(4) 0.0213(3) Uani 1 1 d . . . . .
H36 H 0.4995 0.0485 0.3741 0.026 Uiso 1 1 calc R U . . .
C41 C 0.58242(7) 0.46794(13) 0.30971(4) 0.0154(3) Uani 1 1 d . . . . .
C42 C 0.57521(7) 0.60105(13) 0.31659(4) 0.0173(3) Uani 1 1 d . . . . .
H42 H 0.5673 0.6298 0.3414 0.021 Uiso 1 1 calc R U . . .
C43 C 0.57942(7) 0.69145(14) 0.28781(4) 0.0209(3) Uani 1 1 d . . . . .
H43 H 0.5745 0.7813 0.2930 0.025 Uiso 1 1 calc R U . . .
C44 C 0.59086(7) 0.65113(14) 0.25140(4) 0.0217(3) Uani 1 1 d . . . . .
H44 H 0.5935 0.7131 0.2317 0.026 Uiso 1 1 calc R U . . .
C45 C 0.59832(7) 0.52031(14) 0.24408(4) 0.0215(3) Uani 1 1 d . . . . .
H45 H 0.6064 0.4924 0.2192 0.026 Uiso 1 1 calc R U . . .
C46 C 0.59412(7) 0.42936(13) 0.27287(4) 0.0189(3) Uani 1 1 d . . . . .
H46 H 0.5993 0.3397 0.2675 0.023 Uiso 1 1 calc R U . . .
C51 C 0.66328(7) 0.47892(13) 0.38705(4) 0.0157(3) Uani 1 1 d . . . . .
C52 C 0.66655(7) 0.56017(14) 0.41893(4) 0.0189(3) Uani 1 1 d . . . . .
H52 H 0.6290 0.5604 0.4344 0.023 Uiso 1 1 calc R U . . .
C53 C 0.72388(8) 0.64054(14) 0.42824(4) 0.0217(3) Uani 1 1 d . . . . .
H53 H 0.7250 0.6964 0.4498 0.026 Uiso 1 1 calc R U . . .
C54 C 0.77970(7) 0.63959(14) 0.40619(4) 0.0214(3) Uani 1 1 d . . . . .
H54 H 0.8190 0.6945 0.4126 0.026 Uiso 1 1 calc R U . . .
C55 C 0.77745(7) 0.55773(14) 0.37485(4) 0.0209(3) Uani 1 1 d . . . . .
H55 H 0.8156 0.5560 0.3598 0.025 Uiso 1 1 calc R U . . .
C56 C 0.71992(7) 0.47842(13) 0.36529(4) 0.0187(3) Uani 1 1 d . . . . .
H56 H 0.7189 0.4230 0.3437 0.022 Uiso 1 1 calc R U . . .
C61 C 0.62668(7) 0.24946(13) 0.43771(4) 0.0193(3) Uani 1 1 d . . . . .
C62 C 0.62322(8) 0.25195(16) 0.47710(4) 0.0259(3) Uani 1 1 d . . . . .
H62 H 0.5898 0.3060 0.4874 0.031 Uiso 1 1 calc R U . . .
C63 C 0.66857(9) 0.17546(17) 0.50134(5) 0.0338(4) Uani 1 1 d . . . . .
H63 H 0.6656 0.1770 0.5281 0.041 Uiso 1 1 calc R U . . .
C64 C 0.71773(9) 0.09751(16) 0.48678(5) 0.0374(4) Uani 1 1 d . . . . .
H64 H 0.7476 0.0437 0.5034 0.045 Uiso 1 1 calc R U . . .
C65 C 0.72350(9) 0.09771(16) 0.44818(5) 0.0352(4) Uani 1 1 d . . . . .
H65 H 0.7581 0.0456 0.4382 0.042 Uiso 1 1 calc R U . . .
C66 C 0.67861(8) 0.17440(14) 0.42381(4) 0.0256(3) Uani 1 1 d . . . . .
H66 H 0.6835 0.1755 0.3973 0.031 Uiso 1 1 calc R U . . .
C71 C 0.46575(7) 0.28394(13) 0.44311(4) 0.0162(3) Uani 1 1 d . . . . .
C72 C 0.41734(7) 0.36056(14) 0.46002(4) 0.0199(3) Uani 1 1 d . . . . .
H72 H 0.4115 0.4492 0.4528 0.024 Uiso 1 1 calc R U . . .
C73 C 0.37775(8) 0.30959(15) 0.48707(4) 0.0225(3) Uani 1 1 d . . . . .
H73 H 0.3461 0.3638 0.4987 0.027 Uiso 1 1 calc R U . . .
C74 C 0.38415(7) 0.17982(14) 0.49724(4) 0.0217(3) Uani 1 1 d . . . . .
H74 H 0.3572 0.1448 0.5158 0.026 Uiso 1 1 calc R U . . .
C75 C 0.43039(7) 0.10145(14) 0.47999(4) 0.0201(3) Uani 1 1 d . . . . .
H75 H 0.4343 0.0120 0.4865 0.024 Uiso 1 1 calc R U . . .
C76 C 0.47097(7) 0.15244(13) 0.45332(4) 0.0173(3) Uani 1 1 d . . . . .
H76 H 0.5026 0.0977 0.4419 0.021 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
O1 B1 1.3713(19) . ?
O1 N1 1.4444(14) . ?
C1 N1 1.5026(17) . ?
C1 C31 1.5281(18) . ?
C1 C2 1.5372(18) . ?
C1 H1 1.0000 . ?
N1 C21 1.4244(18) . ?
B1 C11 1.564(2) . ?
B1 C5 1.578(2) . ?
C3 C2 1.359(2) . ?
C3 C51 1.4901(19) . ?
C3 C4 1.5010(18) . ?
C2 C41 1.4959(18) . ?
C4 C5 1.3559(19) . ?
C4 C61 1.4935(19) . ?
C5 C71 1.4950(18) . ?
C15 C14 1.386(2) . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C11 C12 1.402(2) . ?
C11 C16 1.403(2) . ?
C12 C13 1.385(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.399(2) . ?
C21 C22 1.400(2) . ?
C22 C23 1.390(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.386(2) . ?
C31 C32 1.399(2) . ?
C32 C33 1.387(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.3993(19) . ?
C41 C42 1.4010(19) . ?
C42 C43 1.3854(19) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.3898(19) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.3968(19) . ?
C51 C56 1.3975(19) . ?
C52 C53 1.387(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.392(2) . ?
C61 C62 1.398(2) . ?
C62 C63 1.394(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.378(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.4008(19) . ?
C71 C76 1.4013(19) . ?
C72 C73 1.386(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.385(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.388(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.3883(19) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?

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 N1 114.32(10) . . ?
N1 C1 C31 111.62(11) . . ?
N1 C1 C2 114.09(10) . . ?
C31 C1 C2 110.67(11) . . ?
N1 C1 H1 106.7 . . ?
C31 C1 H1 106.7 . . ?
C2 C1 H1 106.7 . . ?
C21 N1 O1 107.15(10) . . ?
C21 N1 C1 115.58(10) . . ?
O1 N1 C1 109.42(9) . . ?
O1 B1 C11 113.64(12) . . ?
O1 B1 C5 121.45(12) . . ?
C11 B1 C5 124.79(12) . . ?
C2 C3 C51 122.29(12) . . ?
C2 C3 C4 122.12(12) . . ?
C51 C3 C4 115.55(11) . . ?
C3 C2 C41 122.53(12) . . ?
C3 C2 C1 122.80(12) . . ?
C41 C2 C1 114.66(11) . . ?
C5 C4 C61 126.52(12) . . ?
C5 C4 C3 114.97(12) . . ?
C61 C4 C3 118.38(11) . . ?
C4 C5 C71 126.44(12) . . ?
C4 C5 B1 117.28(12) . . ?
C71 C5 B1 116.29(11) . . ?
C14 C15 C16 119.81(14) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C12 C11 C16 117.42(13) . . ?
C12 C11 B1 120.92(13) . . ?
C16 C11 B1 121.64(12) . . ?
C13 C12 C11 121.31(14) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.99(15) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.02(14) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C16 C11 121.44(13) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C26 C21 C22 118.79(13) . . ?
C26 C21 N1 121.03(12) . . ?
C22 C21 N1 120.01(12) . . ?
C23 C22 C21 120.00(14) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.91(15) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.17(14) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.87(15) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.23(14) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C36 C31 C32 118.67(13) . . ?
C36 C31 C1 124.26(13) . . ?
C32 C31 C1 117.07(12) . . ?
C33 C32 C31 120.72(14) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.21(14) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.46(14) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.61(14) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.32(14) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C46 C41 C42 117.85(12) . . ?
C46 C41 C2 122.58(12) . . ?
C42 C41 C2 119.45(12) . . ?
C43 C42 C41 121.01(13) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.25(13) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 119.60(13) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.31(13) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.98(13) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C52 C51 C56 118.36(13) . . ?
C52 C51 C3 121.48(12) . . ?
C56 C51 C3 120.09(12) . . ?
C53 C52 C51 120.80(13) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 120.20(13) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.42(13) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C56 C55 C54 120.44(13) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C51 120.77(13) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C66 C61 C62 118.29(14) . . ?
C66 C61 C4 119.56(13) . . ?
C62 C61 C4 122.14(13) . . ?
C63 C62 C61 120.25(16) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C62 120.46(15) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 119.93(15) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 119.92(17) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 121.03(15) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C72 C71 C76 117.81(12) . . ?
C72 C71 C5 119.87(12) . . ?
C76 C71 C5 122.23(12) . . ?
C73 C72 C71 121.27(13) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C74 C73 C72 120.23(13) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 119.33(13) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C74 C75 C76 120.68(13) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C71 120.63(13) . . ?
C75 C76 H76 119.7 . . ?
C71 C76 H76 119.7 . . ?

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
B1 O1 N1 C21 154.67(11) . . . . ?
B1 O1 N1 C1 -79.31(13) . . . . ?
C31 C1 N1 C21 -90.55(13) . . . . ?
C2 C1 N1 C21 143.07(11) . . . . ?
C31 C1 N1 O1 148.42(10) . . . . ?
C2 C1 N1 O1 22.04(14) . . . . ?
N1 O1 B1 C11 176.22(10) . . . . ?
N1 O1 B1 C5 -7.64(17) . . . . ?
C51 C3 C2 C41 -18.75(19) . . . . ?
C4 C3 C2 C41 159.17(12) . . . . ?
C51 C3 C2 C1 159.93(12) . . . . ?
C4 C3 C2 C1 -22.16(19) . . . . ?
N1 C1 C2 C3 75.44(16) . . . . ?
C31 C1 C2 C3 -51.43(16) . . . . ?
N1 C1 C2 C41 -105.79(13) . . . . ?
C31 C1 C2 C41 127.34(12) . . . . ?
C2 C3 C4 C5 -54.83(17) . . . . ?
C51 C3 C4 C5 123.22(13) . . . . ?
C2 C3 C4 C61 129.23(14) . . . . ?
C51 C3 C4 C61 -52.72(16) . . . . ?
C61 C4 C5 C71 -6.2(2) . . . . ?
C3 C4 C5 C71 178.26(12) . . . . ?
C61 C4 C5 B1 174.02(12) . . . . ?
C3 C4 C5 B1 -1.54(17) . . . . ?
O1 B1 C5 C4 84.91(16) . . . . ?
C11 B1 C5 C4 -99.40(16) . . . . ?
O1 B1 C5 C71 -94.91(15) . . . . ?
C11 B1 C5 C71 80.78(16) . . . . ?
O1 B1 C11 C12 4.92(19) . . . . ?
C5 B1 C11 C12 -171.07(13) . . . . ?
O1 B1 C11 C16 -176.86(12) . . . . ?
C5 B1 C11 C16 7.1(2) . . . . ?
C16 C11 C12 C13 -1.2(2) . . . . ?
B1 C11 C12 C13 177.09(15) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C16 C15 C14 C13 -0.8(2) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C14 C15 C16 C11 -0.4(2) . . . . ?
C12 C11 C16 C15 1.4(2) . . . . ?
B1 C11 C16 C15 -176.85(13) . . . . ?
O1 N1 C21 C26 -22.70(16) . . . . ?
C1 N1 C21 C26 -144.95(12) . . . . ?
O1 N1 C21 C22 162.16(11) . . . . ?
C1 N1 C21 C22 39.92(17) . . . . ?
C26 C21 C22 C23 -1.6(2) . . . . ?
N1 C21 C22 C23 173.61(13) . . . . ?
C21 C22 C23 C24 1.1(2) . . . . ?
C22 C23 C24 C25 0.4(2) . . . . ?
C23 C24 C25 C26 -1.4(2) . . . . ?
C24 C25 C26 C21 0.9(2) . . . . ?
C22 C21 C26 C25 0.7(2) . . . . ?
N1 C21 C26 C25 -174.54(13) . . . . ?
N1 C1 C31 C36 -8.72(18) . . . . ?
C2 C1 C31 C36 119.51(14) . . . . ?
N1 C1 C31 C32 170.86(11) . . . . ?
C2 C1 C31 C32 -60.92(15) . . . . ?
C36 C31 C32 C33 -1.1(2) . . . . ?
C1 C31 C32 C33 179.27(13) . . . . ?
C31 C32 C33 C34 0.0(2) . . . . ?
C32 C33 C34 C35 0.9(2) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C32 C31 C36 C35 1.4(2) . . . . ?
C1 C31 C36 C35 -179.02(13) . . . . ?
C34 C35 C36 C31 -0.6(2) . . . . ?
C3 C2 C41 C46 138.14(14) . . . . ?
C1 C2 C41 C46 -40.63(17) . . . . ?
C3 C2 C41 C42 -45.78(18) . . . . ?
C1 C2 C41 C42 135.45(12) . . . . ?
C46 C41 C42 C43 0.1(2) . . . . ?
C2 C41 C42 C43 -176.16(12) . . . . ?
C41 C42 C43 C44 0.1(2) . . . . ?
C42 C43 C44 C45 -0.3(2) . . . . ?
C43 C44 C45 C46 0.3(2) . . . . ?
C44 C45 C46 C41 -0.1(2) . . . . ?
C42 C41 C46 C45 -0.1(2) . . . . ?
C2 C41 C46 C45 176.04(12) . . . . ?
C2 C3 C51 C52 137.81(14) . . . . ?
C4 C3 C51 C52 -40.24(17) . . . . ?
C2 C3 C51 C56 -45.36(19) . . . . ?
C4 C3 C51 C56 136.59(13) . . . . ?
C56 C51 C52 C53 1.4(2) . . . . ?
C3 C51 C52 C53 178.33(12) . . . . ?
C51 C52 C53 C54 -1.1(2) . . . . ?
C52 C53 C54 C55 0.0(2) . . . . ?
C53 C54 C55 C56 0.6(2) . . . . ?
C54 C55 C56 C51 -0.3(2) . . . . ?
C52 C51 C56 C55 -0.8(2) . . . . ?
C3 C51 C56 C55 -177.70(12) . . . . ?
C5 C4 C61 C66 143.36(14) . . . . ?
C3 C4 C61 C66 -41.21(18) . . . . ?
C5 C4 C61 C62 -35.3(2) . . . . ?
C3 C4 C61 C62 140.08(13) . . . . ?
C66 C61 C62 C63 -3.3(2) . . . . ?
C4 C61 C62 C63 175.43(13) . . . . ?
C61 C62 C63 C64 0.6(2) . . . . ?
C62 C63 C64 C65 1.8(2) . . . . ?
C63 C64 C65 C66 -1.5(2) . . . . ?
C62 C61 C66 C65 3.7(2) . . . . ?
C4 C61 C66 C65 -175.10(13) . . . . ?
C64 C65 C66 C61 -1.3(2) . . . . ?
C4 C5 C71 C72 138.42(14) . . . . ?
B1 C5 C71 C72 -41.78(17) . . . . ?
C4 C5 C71 C76 -45.0(2) . . . . ?
B1 C5 C71 C76 134.75(13) . . . . ?
C76 C71 C72 C73 2.4(2) . . . . ?
C5 C71 C72 C73 179.12(13) . . . . ?
C71 C72 C73 C74 -1.6(2) . . . . ?
C72 C73 C74 C75 -0.2(2) . . . . ?
C73 C74 C75 C76 1.2(2) . . . . ?
C74 C75 C76 C71 -0.4(2) . . . . ?
C72 C71 C76 C75 -1.4(2) . . . . ?
C5 C71 C76 C75 -178.01(12) . . . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.072

_shelxl_version_number           2014/6

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1408404'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
(4Z,6E)-8-mesityl-2,3,4,5,6,7-hexaphenyl-3,8-dihydro-1,2,8-oxazaborocine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H42 B N O'
_chemical_formula_sum            'C50 H42 B N O'
_chemical_formula_weight         683.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.592(5)
_cell_length_b                   15.365(6)
_cell_length_c                   20.175(3)
_cell_angle_alpha                103.700(8)
_cell_angle_beta                 92.293(15)
_cell_angle_gamma                94.425(19)
_cell_volume                     3774(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.71

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            109369
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15432
_reflns_number_gt                10989
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Two reflections with error/esd > 10 were omitted. 
The disagreement was caused by beamstop.

 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 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+1.4729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15432
_refine_ls_number_parameters     961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


# start Validation Reply Form
_vrf_PLAT910_6                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         11 Report
RESPONSE: Response: All these reflections have a resolution of
 theta < 2.2  and are hidden by beamstop.
;
# end Validation Reply Form

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
N1 N 0.73475(11) 0.70727(9) 0.79112(7) 0.0148(3) Uani 1 1 d . . . . .
O1 O 0.67606(9) 0.64836(8) 0.82836(6) 0.0167(3) Uani 1 1 d . . . . .
B1 B 0.60025(16) 0.69196(13) 0.86593(9) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.84328(13) 0.72997(11) 0.82433(8) 0.0154(4) Uani 1 1 d . . . . .
H1 H 0.8795 0.6732 0.8179 0.018 Uiso 1 1 calc R U . . .
C2 C 0.84589(13) 0.77339(11) 0.90172(8) 0.0147(3) Uani 1 1 d . . . . .
C3 C 0.77991(13) 0.83262(11) 0.93522(8) 0.0142(3) Uani 1 1 d . . . . .
C4 C 0.68001(13) 0.85910(11) 0.90488(8) 0.0144(3) Uani 1 1 d . . . . .
C5 C 0.59825(13) 0.79734(11) 0.87584(8) 0.0160(4) Uani 1 1 d . . . . .
C71 C 0.50321(13) 0.81983(11) 0.83821(8) 0.0162(4) Uani 1 1 d . . . . .
C66 C 0.58272(14) 1.00133(12) 0.93108(9) 0.0195(4) Uani 1 1 d . . . . .
H66 H 0.5181 0.9664 0.9337 0.023 Uiso 1 1 calc R U . . .
C65 C 0.58415(15) 1.09425(13) 0.94307(10) 0.0277(4) Uani 1 1 d . . . . .
H65 H 0.5205 1.1223 0.9545 0.033 Uiso 1 1 calc R U . . .
C11 C 0.73678(13) 0.65168(11) 0.72183(8) 0.0154(4) Uani 1 1 d . . . . .
C12 C 0.78286(14) 0.57045(12) 0.70722(9) 0.0191(4) Uani 1 1 d . . . . .
H12 H 0.8127 0.5480 0.7432 0.023 Uiso 1 1 calc R U . . .
C14 C 0.73944(15) 0.55449(12) 0.58749(9) 0.0236(4) Uani 1 1 d . . . . .
H14 H 0.7414 0.5216 0.5414 0.028 Uiso 1 1 calc R U . . .
C15 C 0.69133(15) 0.63413(13) 0.60239(9) 0.0249(4) Uani 1 1 d . . . . .
H15 H 0.6594 0.6556 0.5666 0.030 Uiso 1 1 calc R U . . .
C16 C 0.68969(14) 0.68278(12) 0.66969(9) 0.0215(4) Uani 1 1 d . . . . .
H16 H 0.6563 0.7374 0.6800 0.026 Uiso 1 1 calc R U . . .
C72 C 0.39879(14) 0.79745(12) 0.85299(9) 0.0213(4) Uani 1 1 d . . . . .
H72 H 0.3864 0.7723 0.8910 0.026 Uiso 1 1 calc R U . . .
C21 C 0.50830(13) 0.62809(11) 0.88555(8) 0.0159(4) Uani 1 1 d . . . . .
C22 C 0.48844(14) 0.62387(11) 0.95251(8) 0.0175(4) Uani 1 1 d . . . . .
C23 C 0.40012(14) 0.57048(12) 0.96504(9) 0.0205(4) Uani 1 1 d . . . . .
H23 H 0.3884 0.5675 1.0107 0.025 Uiso 1 1 calc R U . . .
C24 C 0.32917(14) 0.52174(12) 0.91271(9) 0.0207(4) Uani 1 1 d . . . . .
C25 C 0.34984(14) 0.52556(12) 0.84612(9) 0.0208(4) Uani 1 1 d . . . . .
H25 H 0.3022 0.4924 0.8096 0.025 Uiso 1 1 calc R U . . .
C26 C 0.43799(14) 0.57639(11) 0.83153(8) 0.0179(4) Uani 1 1 d . . . . .
C27 C 0.56208(15) 0.67559(13) 1.01173(9) 0.0246(4) Uani 1 1 d . . . . .
H27A H 0.5835 0.6350 1.0397 0.037 Uiso 1 1 calc R U . . .
H27B H 0.5251 0.7239 1.0397 0.037 Uiso 1 1 calc R U . . .
H27C H 0.6256 0.7016 0.9944 0.037 Uiso 1 1 calc R U . . .
C28 C 0.23216(15) 0.46601(13) 0.92644(10) 0.0289(5) Uani 1 1 d . . . . .
H28A H 0.2208 0.4102 0.8905 0.043 Uiso 1 1 calc R U . . .
H28B H 0.1694 0.5001 0.9269 0.043 Uiso 1 1 calc R U . . .
H28C H 0.2433 0.4516 0.9709 0.043 Uiso 1 1 calc R U . . .
C29 C 0.45628(15) 0.57675(13) 0.75801(9) 0.0245(4) Uani 1 1 d . . . . .
H29A H 0.3980 0.5399 0.7282 0.037 Uiso 1 1 calc R U . . .
H29B H 0.5242 0.5521 0.7456 0.037 Uiso 1 1 calc R U . . .
H29C H 0.4585 0.6386 0.7526 0.037 Uiso 1 1 calc R U . . .
C13 C 0.78500(14) 0.52244(12) 0.64008(9) 0.0220(4) Uani 1 1 d . . . . .
H13 H 0.8176 0.4675 0.6298 0.026 Uiso 1 1 calc R U . . .
C31 C 0.89997(13) 0.78952(12) 0.78306(8) 0.0170(4) Uani 1 1 d . . . . .
C32 C 0.98662(14) 0.76148(13) 0.74574(9) 0.0222(4) Uani 1 1 d . . . . .
H32 H 1.0154 0.7071 0.7488 0.027 Uiso 1 1 calc R U . . .
C76 C 0.51890(14) 0.85760(12) 0.78239(8) 0.0201(4) Uani 1 1 d . . . . .
H76 H 0.5894 0.8737 0.7717 0.024 Uiso 1 1 calc R U . . .
C75 C 0.43276(16) 0.87178(13) 0.74254(9) 0.0270(4) Uani 1 1 d . . . . .
H75 H 0.4443 0.8979 0.7049 0.032 Uiso 1 1 calc R U . . .
C74 C 0.33033(16) 0.84796(13) 0.75746(10) 0.0293(5) Uani 1 1 d . . . . .
H74 H 0.2714 0.8566 0.7296 0.035 Uiso 1 1 calc R U . . .
C73 C 0.31328(15) 0.81146(13) 0.81289(10) 0.0270(4) Uani 1 1 d . . . . .
H73 H 0.2425 0.7959 0.8235 0.032 Uiso 1 1 calc R U . . .
C64 C 0.67671(15) 1.14664(13) 0.93863(10) 0.0275(4) Uani 1 1 d . . . . .
H64 H 0.6764 1.2100 0.9457 0.033 Uiso 1 1 calc R U . . .
C63 C 0.76942(15) 1.10586(12) 0.92378(9) 0.0243(4) Uani 1 1 d . . . . .
H63 H 0.8337 1.1410 0.9209 0.029 Uiso 1 1 calc R U . . .
C62 C 0.76854(14) 1.01375(12) 0.91316(9) 0.0193(4) Uani 1 1 d . . . . .
H62 H 0.8335 0.9868 0.9042 0.023 Uiso 1 1 calc R U . . .
C61 C 0.67616(13) 0.95878(11) 0.91510(8) 0.0149(4) Uani 1 1 d . . . . .
C56 C 0.72171(14) 0.90138(12) 1.05180(9) 0.0188(4) Uani 1 1 d . . . . .
H56 H 0.6520 0.8741 1.0366 0.023 Uiso 1 1 calc R U . . .
C55 C 0.73833(15) 0.95728(12) 1.11700(9) 0.0211(4) Uani 1 1 d . . . . .
H55 H 0.6805 0.9678 1.1459 0.025 Uiso 1 1 calc R U . . .
C54 C 0.83920(15) 0.99740(12) 1.13963(9) 0.0220(4) Uani 1 1 d . . . . .
H54 H 0.8513 1.0359 1.1841 0.026 Uiso 1 1 calc R U . . .
C53 C 0.92261(14) 0.98121(12) 1.09711(9) 0.0222(4) Uani 1 1 d . . . . .
H53 H 0.9922 1.0085 1.1128 0.027 Uiso 1 1 calc R U . . .
C52 C 0.90596(14) 0.92566(11) 1.03199(9) 0.0180(4) Uani 1 1 d . . . . .
H52 H 0.9640 0.9156 1.0033 0.022 Uiso 1 1 calc R U . . .
C51 C 0.80445(13) 0.88428(11) 1.00817(8) 0.0142(3) Uani 1 1 d . . . . .
C46 C 0.91385(14) 0.70716(11) 0.99613(8) 0.0190(4) Uani 1 1 d . . . . .
H46 H 0.8440 0.7068 1.0122 0.023 Uiso 1 1 calc R U . . .
C45 C 0.99390(15) 0.67315(12) 1.02933(9) 0.0230(4) Uani 1 1 d . . . . .
H45 H 0.9786 0.6504 1.0681 0.028 Uiso 1 1 calc R U . . .
C44 C 1.09584(15) 0.67236(12) 1.00611(9) 0.0240(4) Uani 1 1 d . . . . .
H44 H 1.1505 0.6489 1.0287 0.029 Uiso 1 1 calc R U . . .
C43 C 1.11773(15) 0.70594(13) 0.94984(9) 0.0245(4) Uani 1 1 d . . . . .
H43 H 1.1876 0.7054 0.9337 0.029 Uiso 1 1 calc R U . . .
C42 C 1.03779(14) 0.74050(12) 0.91685(9) 0.0205(4) Uani 1 1 d . . . . .
H42 H 1.0537 0.7635 0.8783 0.025 Uiso 1 1 calc R U . . .
C41 C 0.93434(13) 0.74182(11) 0.93962(8) 0.0155(4) Uani 1 1 d . . . . .
C36 C 0.85817(14) 0.86886(12) 0.77713(8) 0.0193(4) Uani 1 1 d . . . . .
H36 H 0.7974 0.8876 0.8012 0.023 Uiso 1 1 calc R U . . .
C35 C 0.90410(15) 0.92075(13) 0.73657(9) 0.0252(4) Uani 1 1 d . . . . .
H35 H 0.8765 0.9758 0.7342 0.030 Uiso 1 1 calc R U . . .
C34 C 0.99058(15) 0.89205(14) 0.69943(9) 0.0281(5) Uani 1 1 d . . . . .
H34 H 1.0216 0.9270 0.6710 0.034 Uiso 1 1 calc R U . . .
C33 C 1.03166(15) 0.81279(14) 0.70379(9) 0.0278(5) Uani 1 1 d . . . . .
H33 H 1.0907 0.7931 0.6782 0.033 Uiso 1 1 calc R U . . .
N101 N 0.60178(11) 0.27952(10) 0.60992(7) 0.0177(3) Uani 1 1 d . . . . .
O101 O 0.67439(9) 0.32692(8) 0.57144(6) 0.0165(3) Uani 1 1 d . . . . .
B101 B 0.74025(15) 0.27419(13) 0.53125(9) 0.0153(4) Uani 1 1 d . . . . .
C101 C 0.64357(13) 0.31206(12) 0.68223(8) 0.0169(4) Uani 1 1 d . . . . .
H101 H 0.6433 0.3790 0.6947 0.020 Uiso 1 1 calc R U . . .
C102 C 0.75795(13) 0.28987(11) 0.69541(8) 0.0158(4) Uani 1 1 d . . . . .
C103 C 0.80701(14) 0.21729(11) 0.66257(8) 0.0173(4) Uani 1 1 d . . . . .
C104 C 0.77305(14) 0.15130(11) 0.59595(8) 0.0169(4) Uani 1 1 d . . . . .
C105 C 0.75013(13) 0.17552(11) 0.53718(8) 0.0162(4) Uani 1 1 d . . . . .
C111 C 0.49957(14) 0.31384(12) 0.59853(8) 0.0182(4) Uani 1 1 d . . . . .
C112 C 0.49049(14) 0.40277(12) 0.59671(8) 0.0212(4) Uani 1 1 d . . . . .
H112 H 0.5526 0.4436 0.6025 0.025 Uiso 1 1 calc R U . . .
C113 C 0.39141(15) 0.43206(14) 0.58650(9) 0.0281(4) Uani 1 1 d . . . . .
H113 H 0.3859 0.4927 0.5845 0.034 Uiso 1 1 calc R U . . .
C114 C 0.30039(16) 0.37356(15) 0.57926(9) 0.0321(5) Uani 1 1 d . . . . .
H114 H 0.2322 0.3941 0.5733 0.038 Uiso 1 1 calc R U . . .
C115 C 0.30908(16) 0.28516(16) 0.58070(9) 0.0332(5) Uani 1 1 d . . . . .
H115 H 0.2465 0.2449 0.5757 0.040 Uiso 1 1 calc R U . . .
C116 C 0.40915(15) 0.25388(14) 0.58940(9) 0.0271(4) Uani 1 1 d . . . . .
H116 H 0.4149 0.1925 0.5891 0.033 Uiso 1 1 calc R U . . .
C121 C 0.78933(14) 0.31992(11) 0.47584(8) 0.0158(4) Uani 1 1 d . . . . .
C122 C 0.89669(14) 0.35233(12) 0.47726(9) 0.0184(4) Uani 1 1 d . . . . .
C123 C 0.93173(15) 0.39604(12) 0.42760(9) 0.0226(4) Uani 1 1 d . . . . .
H123 H 1.0043 0.4192 0.4298 0.027 Uiso 1 1 calc R U . . .
C124 C 0.86279(15) 0.40631(12) 0.37514(9) 0.0229(4) Uani 1 1 d . . . . .
C125 C 0.75712(15) 0.37126(12) 0.37286(9) 0.0219(4) Uani 1 1 d . . . . .
H125 H 0.7097 0.3758 0.3363 0.026 Uiso 1 1 calc R U . . .
C126 C 0.71887(14) 0.32992(11) 0.42236(8) 0.0184(4) Uani 1 1 d . . . . .
C127 C 0.97593(15) 0.34060(13) 0.53185(10) 0.0266(4) Uani 1 1 d . . . . .
H12A H 1.0245 0.3954 0.5470 0.040 Uiso 1 1 calc R U . . .
H12B H 1.0170 0.2896 0.5133 0.040 Uiso 1 1 calc R U . . .
H12C H 0.9378 0.3292 0.5708 0.040 Uiso 1 1 calc R U . . .
C128 C 0.89937(17) 0.45439(14) 0.32174(10) 0.0318(5) Uani 1 1 d . . . . .
H12D H 0.8677 0.4217 0.2767 0.048 Uiso 1 1 calc R U . . .
H12E H 0.9773 0.4571 0.3212 0.048 Uiso 1 1 calc R U . . .
H12F H 0.8768 0.5156 0.3327 0.048 Uiso 1 1 calc R U . . .
C129 C 0.60162(14) 0.29719(13) 0.41824(9) 0.0248(4) Uani 1 1 d . . . . .
H12G H 0.5692 0.2980 0.3734 0.037 Uiso 1 1 calc R U . . .
H12H H 0.5656 0.3367 0.4542 0.037 Uiso 1 1 calc R U . . .
H12I H 0.5942 0.2357 0.4244 0.037 Uiso 1 1 calc R U . . .
C131 C 0.56599(14) 0.27442(12) 0.72742(8) 0.0190(4) Uani 1 1 d . . . . .
C132 C 0.57963(15) 0.19383(12) 0.74533(9) 0.0233(4) Uani 1 1 d . . . . .
H132 H 0.6380 0.1607 0.7292 0.028 Uiso 1 1 calc R U . . .
C133 C 0.50813(16) 0.16122(13) 0.78684(9) 0.0281(4) Uani 1 1 d . . . . .
H133 H 0.5180 0.1062 0.7990 0.034 Uiso 1 1 calc R U . . .
C134 C 0.42321(16) 0.20895(14) 0.81004(9) 0.0289(5) Uani 1 1 d . . . . .
H134 H 0.3739 0.1864 0.8377 0.035 Uiso 1 1 calc R U . . .
C135 C 0.40966(16) 0.28941(14) 0.79317(9) 0.0298(5) Uani 1 1 d . . . . .
H135 H 0.3514 0.3224 0.8096 0.036 Uiso 1 1 calc R U . . .
C136 C 0.48070(15) 0.32244(13) 0.75236(9) 0.0259(4) Uani 1 1 d . . . . .
H136 H 0.4711 0.3782 0.7413 0.031 Uiso 1 1 calc R U . . .
C141 C 0.81429(14) 0.35845(11) 0.75450(8) 0.0178(4) Uani 1 1 d . . . . .
C142 C 0.76351(15) 0.39507(13) 0.81353(9) 0.0246(4) Uani 1 1 d . . . . .
H142 H 0.6917 0.3743 0.8179 0.029 Uiso 1 1 calc R U . . .
C143 C 0.81615(16) 0.46152(13) 0.86622(9) 0.0274(4) Uani 1 1 d . . . . .
H143 H 0.7796 0.4861 0.9057 0.033 Uiso 1 1 calc R U . . .
C144 C 0.92113(16) 0.49209(12) 0.86160(9) 0.0250(4) Uani 1 1 d . . . . .
H144 H 0.9575 0.5363 0.8981 0.030 Uiso 1 1 calc R U . . .
C145 C 0.97251(15) 0.45744(12) 0.80309(9) 0.0225(4) Uani 1 1 d . . . . .
H145 H 1.0444 0.4784 0.7992 0.027 Uiso 1 1 calc R U . . .
C146 C 0.91958(14) 0.39228(12) 0.75004(9) 0.0193(4) Uani 1 1 d . . . . .
H146 H 0.9555 0.3701 0.7098 0.023 Uiso 1 1 calc R U . . .
C151 C 0.90884(14) 0.19595(11) 0.69430(8) 0.0186(4) Uani 1 1 d . . . . .
C152 C 0.91293(15) 0.18469(12) 0.76095(9) 0.0223(4) Uani 1 1 d . . . . .
H152 H 0.8504 0.1892 0.7859 0.027 Uiso 1 1 calc R U . . .
C153 C 1.00707(16) 0.16698(13) 0.79120(10) 0.0284(4) Uani 1 1 d . . . . .
H153 H 1.0085 0.1591 0.8365 0.034 Uiso 1 1 calc R U . . .
C154 C 1.09878(17) 0.16083(14) 0.75559(11) 0.0343(5) Uani 1 1 d . . . . .
H154 H 1.1638 0.1504 0.7767 0.041 Uiso 1 1 calc R U . . .
C155 C 1.00067(15) 0.18630(13) 0.65854(10) 0.0252(4) Uani 1 1 d . . . . .
H155 H 0.9987 0.1909 0.6124 0.030 Uiso 1 1 calc R U . . .
C156 C 1.09534(17) 0.17004(14) 0.68895(11) 0.0352(5) Uani 1 1 d . . . . .
H156 H 1.1579 0.1652 0.6640 0.042 Uiso 1 1 calc R U . . .
C161 C 0.77889(15) 0.05291(12) 0.59373(8) 0.0207(4) Uani 1 1 d . . . . .
C162 C 0.85537(17) 0.00463(13) 0.55711(9) 0.0286(4) Uani 1 1 d . . . . .
H162 H 0.9090 0.0352 0.5371 0.034 Uiso 1 1 calc R U . . .
C163 C 0.85447(19) -0.08768(13) 0.54943(10) 0.0354(5) Uani 1 1 d . . . . .
H163 H 0.9075 -0.1196 0.5244 0.043 Uiso 1 1 calc R U . . .
C164 C 0.7771(2) -0.13307(13) 0.57785(10) 0.0383(6) Uani 1 1 d . . . . .
H164 H 0.7764 -0.1963 0.5723 0.046 Uiso 1 1 calc R U . . .
C165 C 0.70075(18) -0.08653(14) 0.61425(11) 0.0349(5) Uani 1 1 d . . . . .
H165 H 0.6469 -0.1176 0.6337 0.042 Uiso 1 1 calc R U . . .
C166 C 0.70236(16) 0.00604(13) 0.62260(9) 0.0267(4) Uani 1 1 d . . . . .
H166 H 0.6500 0.0378 0.6486 0.032 Uiso 1 1 calc R U . . .
C171 C 0.72079(14) 0.10565(11) 0.47227(8) 0.0155(4) Uani 1 1 d . . . . .
C172 C 0.78840(14) 0.09123(12) 0.41838(9) 0.0212(4) Uani 1 1 d . . . . .
H172 H 0.8539 0.1276 0.4220 0.025 Uiso 1 1 calc R U . . .
C173 C 0.76092(15) 0.02435(13) 0.35969(9) 0.0254(4) Uani 1 1 d . . . . .
H173 H 0.8084 0.0141 0.3238 0.031 Uiso 1 1 calc R U . . .
C174 C 0.66493(15) -0.02764(12) 0.35298(9) 0.0242(4) Uani 1 1 d . . . . .
H174 H 0.6468 -0.0741 0.3129 0.029 Uiso 1 1 calc R U . . .
C175 C 0.59552(15) -0.01180(13) 0.40464(9) 0.0246(4) Uani 1 1 d . . . . .
H175 H 0.5286 -0.0465 0.3997 0.030 Uiso 1 1 calc R U . . .
C176 C 0.62286(14) 0.05452(12) 0.46375(9) 0.0209(4) Uani 1 1 d . . . . .
H176 H 0.5742 0.0653 0.4989 0.025 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
N1 C11 1.458(2) . ?
N1 C1 1.477(2) . ?
N1 O1 1.4810(17) . ?
O1 B1 1.360(2) . ?
B1 C21 1.583(3) . ?
B1 C5 1.586(3) . ?
C1 C31 1.532(2) . ?
C1 C2 1.544(2) . ?
C1 H1 1.0000 . ?
C2 C3 1.359(2) . ?
C2 C41 1.500(2) . ?
C3 C4 1.503(2) . ?
C3 C51 1.505(2) . ?
C4 C5 1.357(2) . ?
C4 C61 1.501(2) . ?
C5 C71 1.498(2) . ?
C71 C72 1.395(2) . ?
C71 C76 1.398(2) . ?
C66 C65 1.389(3) . ?
C66 C61 1.402(2) . ?
C66 H66 0.9500 . ?
C65 C64 1.383(3) . ?
C65 H65 0.9500 . ?
C11 C16 1.385(2) . ?
C11 C12 1.390(2) . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C14 C15 1.382(3) . ?
C14 C13 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C72 C73 1.382(3) . ?
C72 H72 0.9500 . ?
C21 C22 1.399(2) . ?
C21 C26 1.417(2) . ?
C22 C23 1.398(2) . ?
C22 C27 1.506(2) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(2) . ?
C24 C28 1.510(2) . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C29 1.511(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C13 H13 0.9500 . ?
C31 C32 1.389(2) . ?
C31 C36 1.393(3) . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C76 C75 1.386(3) . ?
C76 H76 0.9500 . ?
C75 C74 1.378(3) . ?
C75 H75 0.9500 . ?
C74 C73 1.382(3) . ?
C74 H74 0.9500 . ?
C73 H73 0.9500 . ?
C64 C63 1.377(3) . ?
C64 H64 0.9500 . ?
C63 C62 1.379(3) . ?
C63 H63 0.9500 . ?
C62 C61 1.391(2) . ?
C62 H62 0.9500 . ?
C56 C55 1.388(2) . ?
C56 C51 1.391(2) . ?
C56 H56 0.9500 . ?
C55 C54 1.379(3) . ?
C55 H55 0.9500 . ?
C54 C53 1.383(3) . ?
C54 H54 0.9500 . ?
C53 C52 1.385(2) . ?
C53 H53 0.9500 . ?
C52 C51 1.396(2) . ?
C52 H52 0.9500 . ?
C46 C45 1.390(3) . ?
C46 C41 1.393(2) . ?
C46 H46 0.9500 . ?
C45 C44 1.384(3) . ?
C45 H45 0.9500 . ?
C44 C43 1.383(3) . ?
C44 H44 0.9500 . ?
C43 C42 1.391(3) . ?
C43 H43 0.9500 . ?
C42 C41 1.399(2) . ?
C42 H42 0.9500 . ?
C36 C35 1.384(3) . ?
C36 H36 0.9500 . ?
C35 C34 1.387(3) . ?
C35 H35 0.9500 . ?
C34 C33 1.379(3) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
N101 C111 1.458(2) . ?
N101 O101 1.4802(18) . ?
N101 C101 1.486(2) . ?
O101 B101 1.359(2) . ?
B101 C105 1.563(3) . ?
B101 C121 1.577(3) . ?
C101 C102 1.533(2) . ?
C101 C131 1.534(2) . ?
C101 H101 1.0000 . ?
C102 C103 1.361(2) . ?
C102 C141 1.502(2) . ?
C103 C104 1.503(2) . ?
C103 C151 1.503(2) . ?
C104 C105 1.351(2) . ?
C104 C161 1.509(2) . ?
C105 C171 1.496(2) . ?
C111 C116 1.386(3) . ?
C111 C112 1.389(3) . ?
C112 C113 1.383(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.381(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.378(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.402(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.401(2) . ?
C121 C126 1.414(2) . ?
C122 C123 1.399(2) . ?
C122 C127 1.508(2) . ?
C123 C124 1.388(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.391(3) . ?
C124 C128 1.511(2) . ?
C125 C126 1.387(2) . ?
C125 H125 0.9500 . ?
C126 C129 1.515(3) . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C131 C132 1.390(3) . ?
C131 C136 1.393(3) . ?
C132 C133 1.397(3) . ?
C132 H132 0.9500 . ?
C133 C134 1.378(3) . ?
C133 H133 0.9500 . ?
C134 C135 1.379(3) . ?
C134 H134 0.9500 . ?
C135 C136 1.386(3) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.394(2) . ?
C141 C146 1.401(3) . ?
C142 C143 1.392(3) . ?
C142 H142 0.9500 . ?
C143 C144 1.383(3) . ?
C143 H143 0.9500 . ?
C144 C145 1.383(3) . ?
C144 H144 0.9500 . ?
C145 C146 1.387(2) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C155 1.386(3) . ?
C151 C152 1.395(2) . ?
C152 C153 1.386(3) . ?
C152 H152 0.9500 . ?
C153 C154 1.382(3) . ?
C153 H153 0.9500 . ?
C154 C156 1.384(3) . ?
C154 H154 0.9500 . ?
C155 C156 1.386(3) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C161 C166 1.387(3) . ?
C161 C162 1.390(3) . ?
C162 C163 1.389(3) . ?
C162 H162 0.9500 . ?
C163 C164 1.376(3) . ?
C163 H163 0.9500 . ?
C164 C165 1.374(3) . ?
C164 H164 0.9500 . ?
C165 C166 1.391(3) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C171 C176 1.392(2) . ?
C171 C172 1.395(2) . ?
C172 C173 1.383(3) . ?
C172 H172 0.9500 . ?
C173 C174 1.380(3) . ?
C173 H173 0.9500 . ?
C174 C175 1.377(3) . ?
C174 H174 0.9500 . ?
C175 C176 1.384(3) . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?

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
C11 N1 C1 111.35(13) . . ?
C11 N1 O1 104.29(12) . . ?
C1 N1 O1 107.20(12) . . ?
B1 O1 N1 111.38(13) . . ?
O1 B1 C21 114.67(16) . . ?
O1 B1 C5 119.64(16) . . ?
C21 B1 C5 124.82(15) . . ?
N1 C1 C31 104.62(13) . . ?
N1 C1 C2 114.12(13) . . ?
C31 C1 C2 113.82(13) . . ?
N1 C1 H1 108.0 . . ?
C31 C1 H1 108.0 . . ?
C2 C1 H1 108.0 . . ?
C3 C2 C41 121.04(14) . . ?
C3 C2 C1 127.73(15) . . ?
C41 C2 C1 111.24(14) . . ?
C2 C3 C4 125.89(14) . . ?
C2 C3 C51 122.09(15) . . ?
C4 C3 C51 111.93(14) . . ?
C5 C4 C61 124.03(15) . . ?
C5 C4 C3 121.72(15) . . ?
C61 C4 C3 114.06(14) . . ?
C4 C5 C71 123.00(16) . . ?
C4 C5 B1 124.65(15) . . ?
C71 C5 B1 111.52(14) . . ?
C72 C71 C76 118.33(16) . . ?
C72 C71 C5 122.41(16) . . ?
C76 C71 C5 119.03(15) . . ?
C65 C66 C61 120.34(17) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C64 C65 C66 121.10(17) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C16 C11 C12 120.22(15) . . ?
C16 C11 N1 117.13(15) . . ?
C12 C11 N1 122.65(15) . . ?
C13 C12 C11 119.65(16) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C15 C14 C13 119.99(16) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.99(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 119.96(17) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C73 C72 C71 120.67(17) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C22 C21 C26 118.47(16) . . ?
C22 C21 B1 124.35(15) . . ?
C26 C21 B1 117.06(15) . . ?
C23 C22 C21 120.08(16) . . ?
C23 C22 C27 119.17(15) . . ?
C21 C22 C27 120.74(16) . . ?
C24 C23 C22 121.85(16) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 117.80(16) . . ?
C23 C24 C28 121.84(16) . . ?
C25 C24 C28 120.35(16) . . ?
C26 C25 C24 121.99(16) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 119.76(16) . . ?
C25 C26 C29 119.24(15) . . ?
C21 C26 C29 120.99(15) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C13 C14 120.15(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C32 C31 C36 118.91(17) . . ?
C32 C31 C1 120.96(16) . . ?
C36 C31 C1 119.82(15) . . ?
C31 C32 C33 120.31(18) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C75 C76 C71 120.70(17) . . ?
C75 C76 H76 119.7 . . ?
C71 C76 H76 119.7 . . ?
C74 C75 C76 120.01(18) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C74 C73 120.08(18) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C72 C73 C74 120.20(18) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C63 C64 C65 119.19(18) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C64 C63 C62 119.74(17) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C62 C61 122.54(17) . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C62 C61 C66 117.04(16) . . ?
C62 C61 C4 120.44(15) . . ?
C66 C61 C4 122.41(15) . . ?
C55 C56 C51 121.77(16) . . ?
C55 C56 H56 119.1 . . ?
C51 C56 H56 119.1 . . ?
C54 C55 C56 119.62(16) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C54 C53 119.54(16) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C53 C52 120.83(17) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C52 C51 120.50(16) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C56 C51 C52 117.73(15) . . ?
C56 C51 C3 119.57(15) . . ?
C52 C51 C3 122.22(15) . . ?
C45 C46 C41 121.09(17) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C44 C45 C46 120.21(17) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C43 C44 C45 119.64(17) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C43 C42 120.17(17) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C42 C41 120.95(17) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C46 C41 C42 117.93(16) . . ?
C46 C41 C2 120.59(15) . . ?
C42 C41 C2 121.34(15) . . ?
C35 C36 C31 120.83(17) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C36 C35 C34 119.75(19) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C33 C34 C35 120.09(18) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C33 C32 120.09(18) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C111 N101 O101 102.69(12) . . ?
C111 N101 C101 111.55(13) . . ?
O101 N101 C101 104.45(12) . . ?
B101 O101 N101 115.13(13) . . ?
O101 B101 C105 120.28(15) . . ?
O101 B101 C121 112.52(15) . . ?
C105 B101 C121 126.78(15) . . ?
N101 C101 C102 114.11(13) . . ?
N101 C101 C131 108.35(13) . . ?
C102 C101 C131 111.48(14) . . ?
N101 C101 H101 107.5 . . ?
C102 C101 H101 107.5 . . ?
C131 C101 H101 107.5 . . ?
C103 C102 C141 120.77(16) . . ?
C103 C102 C101 127.92(15) . . ?
C141 C102 C101 111.25(14) . . ?
C102 C103 C104 128.59(16) . . ?
C102 C103 C151 119.10(15) . . ?
C104 C103 C151 112.30(14) . . ?
C105 C104 C103 123.71(15) . . ?
C105 C104 C161 118.85(15) . . ?
C103 C104 C161 116.97(14) . . ?
C104 C105 C171 120.56(15) . . ?
C104 C105 B101 124.90(15) . . ?
C171 C105 B101 114.26(14) . . ?
C116 C111 C112 119.95(17) . . ?
C116 C111 N101 117.39(16) . . ?
C112 C111 N101 122.65(16) . . ?
C113 C112 C111 120.29(18) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C114 C113 C112 120.3(2) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C115 C114 C113 119.58(19) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C114 C115 C116 120.81(19) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C111 C116 C115 119.01(19) . . ?
C111 C116 H116 120.5 . . ?
C115 C116 H116 120.5 . . ?
C122 C121 C126 118.67(15) . . ?
C122 C121 B101 124.25(15) . . ?
C126 C121 B101 117.06(15) . . ?
C123 C122 C121 120.08(16) . . ?
C123 C122 C127 119.13(16) . . ?
C121 C122 C127 120.79(15) . . ?
C124 C123 C122 121.44(17) . . ?
C124 C123 H123 119.3 . . ?
C122 C123 H123 119.3 . . ?
C123 C124 C125 118.04(16) . . ?
C123 C124 C128 121.92(18) . . ?
C125 C124 C128 120.04(17) . . ?
C126 C125 C124 122.07(17) . . ?
C126 C125 H125 119.0 . . ?
C124 C125 H125 119.0 . . ?
C125 C126 C121 119.63(16) . . ?
C125 C126 C129 119.05(16) . . ?
C121 C126 C129 121.31(15) . . ?
C122 C127 H12A 109.5 . . ?
C122 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C122 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C124 C128 H12D 109.5 . . ?
C124 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C124 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C126 C129 H12G 109.5 . . ?
C126 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C126 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C132 C131 C136 118.77(17) . . ?
C132 C131 C101 121.57(16) . . ?
C136 C131 C101 119.65(16) . . ?
C131 C132 C133 120.45(18) . . ?
C131 C132 H132 119.8 . . ?
C133 C132 H132 119.8 . . ?
C134 C133 C132 119.90(19) . . ?
C134 C133 H133 120.1 . . ?
C132 C133 H133 120.1 . . ?
C133 C134 C135 120.08(18) . . ?
C133 C134 H134 120.0 . . ?
C135 C134 H134 120.0 . . ?
C134 C135 C136 120.32(19) . . ?
C134 C135 H135 119.8 . . ?
C136 C135 H135 119.8 . . ?
C135 C136 C131 120.47(18) . . ?
C135 C136 H136 119.8 . . ?
C131 C136 H136 119.8 . . ?
C142 C141 C146 117.27(16) . . ?
C142 C141 C102 122.36(16) . . ?
C146 C141 C102 120.25(15) . . ?
C143 C142 C141 121.17(18) . . ?
C143 C142 H142 119.4 . . ?
C141 C142 H142 119.4 . . ?
C144 C143 C142 120.59(17) . . ?
C144 C143 H143 119.7 . . ?
C142 C143 H143 119.7 . . ?
C143 C144 C145 119.12(17) . . ?
C143 C144 H144 120.4 . . ?
C145 C144 H144 120.4 . . ?
C144 C145 C146 120.35(18) . . ?
C144 C145 H145 119.8 . . ?
C146 C145 H145 119.8 . . ?
C145 C146 C141 121.46(16) . . ?
C145 C146 H146 119.3 . . ?
C141 C146 H146 119.3 . . ?
C155 C151 C152 118.13(17) . . ?
C155 C151 C103 121.44(16) . . ?
C152 C151 C103 120.43(16) . . ?
C153 C152 C151 120.87(18) . . ?
C153 C152 H152 119.6 . . ?
C151 C152 H152 119.6 . . ?
C154 C153 C152 120.15(18) . . ?
C154 C153 H153 119.9 . . ?
C152 C153 H153 119.9 . . ?
C153 C154 C156 119.58(19) . . ?
C153 C154 H154 120.2 . . ?
C156 C154 H154 120.2 . . ?
C156 C155 C151 121.15(18) . . ?
C156 C155 H155 119.4 . . ?
C151 C155 H155 119.4 . . ?
C154 C156 C155 120.06(19) . . ?
C154 C156 H156 120.0 . . ?
C155 C156 H156 120.0 . . ?
C166 C161 C162 117.85(17) . . ?
C166 C161 C104 121.09(17) . . ?
C162 C161 C104 120.79(17) . . ?
C163 C162 C161 120.9(2) . . ?
C163 C162 H162 119.6 . . ?
C161 C162 H162 119.6 . . ?
C164 C163 C162 120.3(2) . . ?
C164 C163 H163 119.8 . . ?
C162 C163 H163 119.8 . . ?
C165 C164 C163 119.66(19) . . ?
C165 C164 H164 120.2 . . ?
C163 C164 H164 120.2 . . ?
C164 C165 C166 120.0(2) . . ?
C164 C165 H165 120.0 . . ?
C166 C165 H165 120.0 . . ?
C161 C166 C165 121.25(19) . . ?
C161 C166 H166 119.4 . . ?
C165 C166 H166 119.4 . . ?
C176 C171 C172 118.21(15) . . ?
C176 C171 C105 120.12(15) . . ?
C172 C171 C105 121.65(15) . . ?
C173 C172 C171 120.55(17) . . ?
C173 C172 H172 119.7 . . ?
C171 C172 H172 119.7 . . ?
C174 C173 C172 120.41(17) . . ?
C174 C173 H173 119.8 . . ?
C172 C173 H173 119.8 . . ?
C175 C174 C173 119.67(17) . . ?
C175 C174 H174 120.2 . . ?
C173 C174 H174 120.2 . . ?
C174 C175 C176 120.23(17) . . ?
C174 C175 H175 119.9 . . ?
C176 C175 H175 119.9 . . ?
C175 C176 C171 120.83(16) . . ?
C175 C176 H176 119.6 . . ?
C171 C176 H176 119.6 . . ?

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
C11 N1 O1 B1 -133.02(14) . . . . ?
C1 N1 O1 B1 108.81(14) . . . . ?
N1 O1 B1 C21 159.15(13) . . . . ?
N1 O1 B1 C5 -10.7(2) . . . . ?
C11 N1 C1 C31 65.76(16) . . . . ?
O1 N1 C1 C31 179.23(11) . . . . ?
C11 N1 C1 C2 -169.20(13) . . . . ?
O1 N1 C1 C2 -55.72(17) . . . . ?
N1 C1 C2 C3 -37.1(2) . . . . ?
C31 C1 C2 C3 82.9(2) . . . . ?
N1 C1 C2 C41 142.76(14) . . . . ?
C31 C1 C2 C41 -97.24(17) . . . . ?
C41 C2 C3 C4 -170.86(15) . . . . ?
C1 C2 C3 C4 9.0(3) . . . . ?
C41 C2 C3 C51 13.0(2) . . . . ?
C1 C2 C3 C51 -167.13(15) . . . . ?
C2 C3 C4 C5 57.9(2) . . . . ?
C51 C3 C4 C5 -125.61(16) . . . . ?
C2 C3 C4 C61 -126.92(17) . . . . ?
C51 C3 C4 C61 49.52(18) . . . . ?
C61 C4 C5 C71 12.5(2) . . . . ?
C3 C4 C5 C71 -172.84(15) . . . . ?
C61 C4 C5 B1 -178.81(15) . . . . ?
C3 C4 C5 B1 -4.2(2) . . . . ?
O1 B1 C5 C4 -59.1(2) . . . . ?
C21 B1 C5 C4 132.14(18) . . . . ?
O1 B1 C5 C71 110.68(17) . . . . ?
C21 B1 C5 C71 -58.1(2) . . . . ?
C4 C5 C71 C72 -128.26(18) . . . . ?
B1 C5 C71 C72 61.8(2) . . . . ?
C4 C5 C71 C76 57.4(2) . . . . ?
B1 C5 C71 C76 -112.60(17) . . . . ?
C61 C66 C65 C64 0.9(3) . . . . ?
C1 N1 C11 C16 -124.45(16) . . . . ?
O1 N1 C11 C16 120.27(15) . . . . ?
C1 N1 C11 C12 55.9(2) . . . . ?
O1 N1 C11 C12 -59.38(19) . . . . ?
C16 C11 C12 C13 2.4(3) . . . . ?
N1 C11 C12 C13 -177.95(15) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C12 C11 C16 C15 -2.0(3) . . . . ?
N1 C11 C16 C15 178.36(16) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
C76 C71 C72 C73 0.7(3) . . . . ?
C5 C71 C72 C73 -173.69(16) . . . . ?
O1 B1 C21 C22 116.42(18) . . . . ?
C5 B1 C21 C22 -74.3(2) . . . . ?
O1 B1 C21 C26 -67.7(2) . . . . ?
C5 B1 C21 C26 101.51(19) . . . . ?
C26 C21 C22 C23 -0.8(2) . . . . ?
B1 C21 C22 C23 174.96(16) . . . . ?
C26 C21 C22 C27 178.47(16) . . . . ?
B1 C21 C22 C27 -5.7(3) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C27 C22 C23 C24 179.62(17) . . . . ?
C22 C23 C24 C25 1.6(3) . . . . ?
C22 C23 C24 C28 -178.35(17) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C28 C24 C25 C26 179.72(17) . . . . ?
C24 C25 C26 C21 -1.6(3) . . . . ?
C24 C25 C26 C29 179.36(17) . . . . ?
C22 C21 C26 C25 2.1(2) . . . . ?
B1 C21 C26 C25 -173.96(16) . . . . ?
C22 C21 C26 C29 -178.88(16) . . . . ?
B1 C21 C26 C29 5.0(2) . . . . ?
C11 C12 C13 C14 -1.2(3) . . . . ?
C15 C14 C13 C12 -0.4(3) . . . . ?
N1 C1 C31 C32 -115.36(17) . . . . ?
C2 C1 C31 C32 119.41(17) . . . . ?
N1 C1 C31 C36 58.21(18) . . . . ?
C2 C1 C31 C36 -67.0(2) . . . . ?
C36 C31 C32 C33 0.9(2) . . . . ?
C1 C31 C32 C33 174.48(15) . . . . ?
C72 C71 C76 C75 -0.5(2) . . . . ?
C5 C71 C76 C75 174.12(16) . . . . ?
C71 C76 C75 C74 -0.5(3) . . . . ?
C76 C75 C74 C73 1.2(3) . . . . ?
C71 C72 C73 C74 0.0(3) . . . . ?
C75 C74 C73 C72 -1.0(3) . . . . ?
C66 C65 C64 C63 -1.7(3) . . . . ?
C65 C64 C63 C62 0.4(3) . . . . ?
C64 C63 C62 C61 1.7(3) . . . . ?
C63 C62 C61 C66 -2.4(2) . . . . ?
C63 C62 C61 C4 -178.50(16) . . . . ?
C65 C66 C61 C62 1.1(2) . . . . ?
C65 C66 C61 C4 177.12(16) . . . . ?
C5 C4 C61 C62 -148.86(17) . . . . ?
C3 C4 C61 C62 36.1(2) . . . . ?
C5 C4 C61 C66 35.2(2) . . . . ?
C3 C4 C61 C66 -139.78(16) . . . . ?
C51 C56 C55 C54 0.1(3) . . . . ?
C56 C55 C54 C53 -0.2(3) . . . . ?
C55 C54 C53 C52 0.4(3) . . . . ?
C54 C53 C52 C51 -0.5(3) . . . . ?
C55 C56 C51 C52 -0.2(3) . . . . ?
C55 C56 C51 C3 -172.49(16) . . . . ?
C53 C52 C51 C56 0.4(3) . . . . ?
C53 C52 C51 C3 172.46(16) . . . . ?
C2 C3 C51 C56 -143.53(17) . . . . ?
C4 C3 C51 C56 39.9(2) . . . . ?
C2 C3 C51 C52 44.6(2) . . . . ?
C4 C3 C51 C52 -132.04(17) . . . . ?
C41 C46 C45 C44 -0.7(3) . . . . ?
C46 C45 C44 C43 0.3(3) . . . . ?
C45 C44 C43 C42 0.1(3) . . . . ?
C44 C43 C42 C41 -0.1(3) . . . . ?
C45 C46 C41 C42 0.6(2) . . . . ?
C45 C46 C41 C2 176.41(15) . . . . ?
C43 C42 C41 C46 -0.2(2) . . . . ?
C43 C42 C41 C2 -175.97(16) . . . . ?
C3 C2 C41 C46 51.7(2) . . . . ?
C1 C2 C41 C46 -128.16(16) . . . . ?
C3 C2 C41 C42 -132.69(18) . . . . ?
C1 C2 C41 C42 47.5(2) . . . . ?
C32 C31 C36 C35 -2.1(2) . . . . ?
C1 C31 C36 C35 -175.84(15) . . . . ?
C31 C36 C35 C34 2.2(3) . . . . ?
C36 C35 C34 C33 -1.0(3) . . . . ?
C35 C34 C33 C32 -0.2(3) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C111 N101 O101 B101 -133.94(14) . . . . ?
C101 N101 O101 B101 109.53(15) . . . . ?
N101 O101 B101 C105 -10.4(2) . . . . ?
N101 O101 B101 C121 162.65(12) . . . . ?
C111 N101 C101 C102 -171.52(14) . . . . ?
O101 N101 C101 C102 -61.30(17) . . . . ?
C111 N101 C101 C131 63.66(18) . . . . ?
O101 N101 C101 C131 173.88(13) . . . . ?
N101 C101 C102 C103 -31.4(2) . . . . ?
C131 C101 C102 C103 91.8(2) . . . . ?
N101 C101 C102 C141 151.39(14) . . . . ?
C131 C101 C102 C141 -85.48(17) . . . . ?
C141 C102 C103 C104 -167.97(16) . . . . ?
C101 C102 C103 C104 15.0(3) . . . . ?
C141 C102 C103 C151 12.3(2) . . . . ?
C101 C102 C103 C151 -164.69(16) . . . . ?
C102 C103 C104 C105 53.0(3) . . . . ?
C151 C103 C104 C105 -127.31(18) . . . . ?
C102 C103 C104 C161 -135.00(19) . . . . ?
C151 C103 C104 C161 44.7(2) . . . . ?
C103 C104 C105 C171 177.69(16) . . . . ?
C161 C104 C105 C171 5.8(2) . . . . ?
C103 C104 C105 B101 -8.7(3) . . . . ?
C161 C104 C105 B101 179.41(16) . . . . ?
O101 B101 C105 C104 -53.0(2) . . . . ?
C121 B101 C105 C104 134.96(19) . . . . ?
O101 B101 C105 C171 120.95(17) . . . . ?
C121 B101 C105 C171 -51.1(2) . . . . ?
O101 N101 C111 C116 141.96(14) . . . . ?
C101 N101 C111 C116 -106.70(17) . . . . ?
O101 N101 C111 C112 -38.14(19) . . . . ?
C101 N101 C111 C112 73.20(19) . . . . ?
C116 C111 C112 C113 0.6(3) . . . . ?
N101 C111 C112 C113 -179.26(15) . . . . ?
C111 C112 C113 C114 1.2(3) . . . . ?
C112 C113 C114 C115 -1.5(3) . . . . ?
C113 C114 C115 C116 0.0(3) . . . . ?
C112 C111 C116 C115 -2.1(3) . . . . ?
N101 C111 C116 C115 177.80(15) . . . . ?
C114 C115 C116 C111 1.8(3) . . . . ?
O101 B101 C121 C122 109.30(19) . . . . ?
C105 B101 C121 C122 -78.2(2) . . . . ?
O101 B101 C121 C126 -69.39(19) . . . . ?
C105 B101 C121 C126 103.1(2) . . . . ?
C126 C121 C122 C123 1.9(2) . . . . ?
B101 C121 C122 C123 -176.76(16) . . . . ?
C126 C121 C122 C127 -177.95(16) . . . . ?
B101 C121 C122 C127 3.4(3) . . . . ?
C121 C122 C123 C124 -1.7(3) . . . . ?
C127 C122 C123 C124 178.13(17) . . . . ?
C122 C123 C124 C125 -0.4(3) . . . . ?
C122 C123 C124 C128 179.22(17) . . . . ?
C123 C124 C125 C126 2.4(3) . . . . ?
C128 C124 C125 C126 -177.26(17) . . . . ?
C124 C125 C126 C121 -2.2(3) . . . . ?
C124 C125 C126 C129 177.21(16) . . . . ?
C122 C121 C126 C125 0.0(2) . . . . ?
B101 C121 C126 C125 178.75(15) . . . . ?
C122 C121 C126 C129 -179.38(16) . . . . ?
B101 C121 C126 C129 -0.6(2) . . . . ?
N101 C101 C131 C132 92.36(19) . . . . ?
C102 C101 C131 C132 -34.0(2) . . . . ?
N101 C101 C131 C136 -88.81(19) . . . . ?
C102 C101 C131 C136 144.83(16) . . . . ?
C136 C131 C132 C133 0.8(3) . . . . ?
C101 C131 C132 C133 179.68(16) . . . . ?
C131 C132 C133 C134 0.3(3) . . . . ?
C132 C133 C134 C135 -1.0(3) . . . . ?
C133 C134 C135 C136 0.5(3) . . . . ?
C134 C135 C136 C131 0.6(3) . . . . ?
C132 C131 C136 C135 -1.3(3) . . . . ?
C101 C131 C136 C135 179.88(16) . . . . ?
C103 C102 C141 C142 -137.62(18) . . . . ?
C101 C102 C141 C142 39.9(2) . . . . ?
C103 C102 C141 C146 46.5(2) . . . . ?
C101 C102 C141 C146 -136.06(16) . . . . ?
C146 C141 C142 C143 -1.0(3) . . . . ?
C102 C141 C142 C143 -177.02(17) . . . . ?
C141 C142 C143 C144 -0.9(3) . . . . ?
C142 C143 C144 C145 1.7(3) . . . . ?
C143 C144 C145 C146 -0.6(3) . . . . ?
C144 C145 C146 C141 -1.3(3) . . . . ?
C142 C141 C146 C145 2.1(3) . . . . ?
C102 C141 C146 C145 178.21(16) . . . . ?
C102 C103 C151 C155 -125.65(19) . . . . ?
C104 C103 C151 C155 54.6(2) . . . . ?
C102 C103 C151 C152 54.8(2) . . . . ?
C104 C103 C151 C152 -124.97(17) . . . . ?
C155 C151 C152 C153 1.9(3) . . . . ?
C103 C151 C152 C153 -178.55(16) . . . . ?
C151 C152 C153 C154 0.4(3) . . . . ?
C152 C153 C154 C156 -1.7(3) . . . . ?
C152 C151 C155 C156 -2.9(3) . . . . ?
C103 C151 C155 C156 177.50(17) . . . . ?
C153 C154 C156 C155 0.7(3) . . . . ?
C151 C155 C156 C154 1.7(3) . . . . ?
C105 C104 C161 C166 -110.6(2) . . . . ?
C103 C104 C161 C166 77.0(2) . . . . ?
C105 C104 C161 C162 63.3(2) . . . . ?
C103 C104 C161 C162 -109.16(19) . . . . ?
C166 C161 C162 C163 0.4(3) . . . . ?
C104 C161 C162 C163 -173.66(17) . . . . ?
C161 C162 C163 C164 0.3(3) . . . . ?
C162 C163 C164 C165 -0.3(3) . . . . ?
C163 C164 C165 C166 -0.4(3) . . . . ?
C162 C161 C166 C165 -1.2(3) . . . . ?
C104 C161 C166 C165 172.90(17) . . . . ?
C164 C165 C166 C161 1.2(3) . . . . ?
C104 C105 C171 C176 70.8(2) . . . . ?
B101 C105 C171 C176 -103.46(18) . . . . ?
C104 C105 C171 C172 -110.8(2) . . . . ?
B101 C105 C171 C172 75.0(2) . . . . ?
C176 C171 C172 C173 -3.5(3) . . . . ?
C105 C171 C172 C173 178.01(17) . . . . ?
C171 C172 C173 C174 1.6(3) . . . . ?
C172 C173 C174 C175 1.0(3) . . . . ?
C173 C174 C175 C176 -1.5(3) . . . . ?
C174 C175 C176 C171 -0.5(3) . . . . ?
C172 C171 C176 C175 3.0(3) . . . . ?
C105 C171 C176 C175 -178.51(17) . . . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.047

_shelxl_version_number           2014/6

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1408405'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
'(4Z,6E)-2-(tert-butyl)-3,4,5,6,7,8-hexaphenyl-3,8-dihydro-1,2,8-oxazaborocine '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H40 B N O, C6 H6'
_chemical_formula_sum            'C51 H46 B N O'
_chemical_formula_weight         699.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 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                   13.873(6)
_cell_length_b                   17.556(4)
_cell_length_c                   16.244(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.03(4)
_cell_angle_gamma                90
_cell_volume                     3869(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.77

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.117
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            62903
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.459
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7856
_reflns_number_gt                6860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Five reflections with error/esd > 10 were omitted. 
The disagreement was caused by beamstop.

 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 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+1.8243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7856
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_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
O1 O 0.35301(6) 0.68804(4) 0.77411(5) 0.01660(17) Uani 1 1 d . . . . .
C1 C 0.51812(8) 0.74080(6) 0.80557(7) 0.0153(2) Uani 1 1 d . . . . .
H1 H 0.5568 0.7195 0.8595 0.018 Uiso 1 1 calc R U . . .
N1 N 0.41384(7) 0.74942(5) 0.81765(6) 0.0164(2) Uani 1 1 d . . . . .
B1 B 0.32786(9) 0.69575(7) 0.68911(8) 0.0153(2) Uani 1 1 d . . . . .
C2 C 0.53109(8) 0.68447(6) 0.73618(7) 0.0150(2) Uani 1 1 d . . . . .
C3 C 0.50849(8) 0.69992(6) 0.65240(7) 0.0148(2) Uani 1 1 d . . . . .
C4 C 0.44378(8) 0.76563(6) 0.61816(7) 0.0149(2) Uani 1 1 d . . . . .
C5 C 0.35507(8) 0.76860(6) 0.64122(7) 0.0149(2) Uani 1 1 d . . . . .
C11 C 0.40350(9) 0.74117(7) 0.90751(7) 0.0218(3) Uani 1 1 d . . . . .
C116 C 0.52653(10) 0.75241(8) 0.30448(9) 0.0309(3) Uani 1 1 d . . . . .
H116 H 0.5691 0.7291 0.3511 0.037 Uiso 1 1 calc R U . . .
C115 C 0.56256(10) 0.80770(8) 0.25781(8) 0.0272(3) Uani 1 1 d . . . . .
H115 H 0.6300 0.8221 0.2724 0.033 Uiso 1 1 calc R U . . .
C114 C 0.50090(10) 0.84176(8) 0.19035(8) 0.0270(3) Uani 1 1 d . . . . .
H114 H 0.5257 0.8797 0.1586 0.032 Uiso 1 1 calc R U . . .
C113 C 0.40253(10) 0.82048(8) 0.16883(9) 0.0315(3) Uani 1 1 d . . . . .
H113 H 0.3599 0.8439 0.1224 0.038 Uiso 1 1 calc R U . . .
C112 C 0.36657(10) 0.76494(8) 0.21511(9) 0.0313(3) Uani 1 1 d . . . . .
H112 H 0.2994 0.7500 0.2002 0.038 Uiso 1 1 calc R U . . .
C111 C 0.42854(10) 0.73136(8) 0.28293(9) 0.0312(3) Uani 1 1 d . . . . .
H111 H 0.4037 0.6936 0.3149 0.037 Uiso 1 1 calc R U . . .
C12 C 0.42393(11) 0.66019(8) 0.94141(8) 0.0303(3) Uani 1 1 d . . . . .
H12A H 0.4170 0.6583 1.0002 0.045 Uiso 1 1 calc R U . . .
H12B H 0.4911 0.6454 0.9380 0.045 Uiso 1 1 calc R U . . .
H12C H 0.3768 0.6250 0.9077 0.045 Uiso 1 1 calc R U . . .
C13 C 0.29771(10) 0.76431(9) 0.90952(9) 0.0334(3) Uani 1 1 d . . . . .
H13A H 0.2891 0.7646 0.9679 0.050 Uiso 1 1 calc R U . . .
H13B H 0.2517 0.7278 0.8766 0.050 Uiso 1 1 calc R U . . .
H13C H 0.2846 0.8153 0.8853 0.050 Uiso 1 1 calc R U . . .
C14 C 0.47462(10) 0.79719(8) 0.96073(8) 0.0268(3) Uani 1 1 d . . . . .
H14A H 0.4624 0.7985 1.0180 0.040 Uiso 1 1 calc R U . . .
H14B H 0.4645 0.8481 0.9357 0.040 Uiso 1 1 calc R U . . .
H14C H 0.5426 0.7809 0.9626 0.040 Uiso 1 1 calc R U . . .
C21 C 0.56194(8) 0.81923(6) 0.79560(7) 0.0161(2) Uani 1 1 d . . . . .
C22 C 0.50486(9) 0.88413(7) 0.77469(7) 0.0189(2) Uani 1 1 d . . . . .
H22 H 0.4351 0.8806 0.7659 0.023 Uiso 1 1 calc R U . . .
C23 C 0.54841(9) 0.95425(7) 0.76647(8) 0.0227(3) Uani 1 1 d . . . . .
H23 H 0.5082 0.9980 0.7517 0.027 Uiso 1 1 calc R U . . .
C24 C 0.65000(10) 0.96084(7) 0.77958(8) 0.0241(3) Uani 1 1 d . . . . .
H24 H 0.6796 1.0087 0.7734 0.029 Uiso 1 1 calc R U . . .
C25 C 0.70784(9) 0.89672(7) 0.80176(8) 0.0246(3) Uani 1 1 d . . . . .
H25 H 0.7776 0.9008 0.8115 0.030 Uiso 1 1 calc R U . . .
C26 C 0.66449(9) 0.82658(7) 0.80978(8) 0.0205(2) Uani 1 1 d . . . . .
H26 H 0.7049 0.7831 0.8251 0.025 Uiso 1 1 calc R U . . .
C31 C 0.57035(8) 0.60863(6) 0.76965(7) 0.0162(2) Uani 1 1 d . . . . .
C32 C 0.65390(9) 0.60147(7) 0.83429(8) 0.0223(3) Uani 1 1 d . . . . .
H32 H 0.6892 0.6458 0.8565 0.027 Uiso 1 1 calc R U . . .
C33 C 0.68614(10) 0.53068(7) 0.86657(8) 0.0261(3) Uani 1 1 d . . . . .
H33 H 0.7437 0.5268 0.9099 0.031 Uiso 1 1 calc R U . . .
C34 C 0.63442(10) 0.46540(7) 0.83569(8) 0.0247(3) Uani 1 1 d . . . . .
H34 H 0.6561 0.4169 0.8580 0.030 Uiso 1 1 calc R U . . .
C35 C 0.55105(9) 0.47154(7) 0.77215(8) 0.0213(3) Uani 1 1 d . . . . .
H35 H 0.5153 0.4271 0.7510 0.026 Uiso 1 1 calc R U . . .
C36 C 0.51951(8) 0.54237(6) 0.73914(7) 0.0175(2) Uani 1 1 d . . . . .
H36 H 0.4625 0.5458 0.6952 0.021 Uiso 1 1 calc R U . . .
C41 C 0.54303(8) 0.65106(6) 0.58888(7) 0.0157(2) Uani 1 1 d . . . . .
C42 C 0.63977(9) 0.62398(7) 0.60312(8) 0.0201(2) Uani 1 1 d . . . . .
H42 H 0.6842 0.6360 0.6543 0.024 Uiso 1 1 calc R U . . .
C43 C 0.67171(9) 0.57967(7) 0.54327(8) 0.0241(3) Uani 1 1 d . . . . .
H43 H 0.7378 0.5617 0.5538 0.029 Uiso 1 1 calc R U . . .
C44 C 0.60784(9) 0.56143(7) 0.46830(8) 0.0233(3) Uani 1 1 d . . . . .
H44 H 0.6298 0.5311 0.4274 0.028 Uiso 1 1 calc R U . . .
C45 C 0.51155(9) 0.58785(7) 0.45343(7) 0.0220(3) Uani 1 1 d . . . . .
H45 H 0.4672 0.5751 0.4025 0.026 Uiso 1 1 calc R U . . .
C46 C 0.47986(9) 0.63295(7) 0.51291(7) 0.0186(2) Uani 1 1 d . . . . .
H46 H 0.4142 0.6517 0.5016 0.022 Uiso 1 1 calc R U . . .
C51 C 0.47888(8) 0.81714(6) 0.55773(7) 0.0162(2) Uani 1 1 d . . . . .
C52 C 0.57557(9) 0.84373(7) 0.57463(8) 0.0216(3) Uani 1 1 d . . . . .
H52 H 0.6194 0.8291 0.6252 0.026 Uiso 1 1 calc R U . . .
C53 C 0.60837(10) 0.89165(8) 0.51794(8) 0.0292(3) Uani 1 1 d . . . . .
H53 H 0.6745 0.9095 0.5301 0.035 Uiso 1 1 calc R U . . .
C54 C 0.54552(11) 0.91338(7) 0.44418(8) 0.0290(3) Uani 1 1 d . . . . .
H54 H 0.5679 0.9469 0.4063 0.035 Uiso 1 1 calc R U . . .
C55 C 0.44961(10) 0.88600(7) 0.42564(8) 0.0264(3) Uani 1 1 d . . . . .
H55 H 0.4064 0.9002 0.3746 0.032 Uiso 1 1 calc R U . . .
C56 C 0.41699(9) 0.83788(7) 0.48171(7) 0.0208(2) Uani 1 1 d . . . . .
H56 H 0.3516 0.8187 0.4683 0.025 Uiso 1 1 calc R U . . .
C61 C 0.28175(8) 0.83128(6) 0.62577(7) 0.0155(2) Uani 1 1 d . . . . .
C62 C 0.30506(9) 0.90760(7) 0.61266(7) 0.0188(2) Uani 1 1 d . . . . .
H62 H 0.3708 0.9208 0.6100 0.023 Uiso 1 1 calc R U . . .
C63 C 0.23380(9) 0.96391(7) 0.60357(8) 0.0224(3) Uani 1 1 d . . . . .
H63 H 0.2509 1.0150 0.5937 0.027 Uiso 1 1 calc R U . . .
C64 C 0.13750(9) 0.94656(7) 0.60864(8) 0.0239(3) Uani 1 1 d . . . . .
H64 H 0.0888 0.9854 0.6019 0.029 Uiso 1 1 calc R U . . .
C65 C 0.11346(9) 0.87202(7) 0.62364(8) 0.0235(3) Uani 1 1 d . . . . .
H65 H 0.0482 0.8597 0.6284 0.028 Uiso 1 1 calc R U . . .
C66 C 0.18444(9) 0.81534(7) 0.63181(7) 0.0195(2) Uani 1 1 d . . . . .
H66 H 0.1667 0.7644 0.6417 0.023 Uiso 1 1 calc R U . . .
C71 C 0.26581(8) 0.62713(6) 0.64326(7) 0.0159(2) Uani 1 1 d . . . . .
C72 C 0.24928(9) 0.56183(7) 0.68828(8) 0.0191(2) Uani 1 1 d . . . . .
H72 H 0.2782 0.5584 0.7465 0.023 Uiso 1 1 calc R U . . .
C73 C 0.19158(9) 0.50240(7) 0.64934(8) 0.0239(3) Uani 1 1 d . . . . .
H73 H 0.1814 0.4586 0.6809 0.029 Uiso 1 1 calc R U . . .
C74 C 0.14860(9) 0.50675(7) 0.56422(8) 0.0237(3) Uani 1 1 d . . . . .
H74 H 0.1082 0.4663 0.5378 0.028 Uiso 1 1 calc R U . . .
C75 C 0.16465(9) 0.57014(7) 0.51779(8) 0.0210(2) Uani 1 1 d . . . . .
H75 H 0.1360 0.5730 0.4594 0.025 Uiso 1 1 calc R U . . .
C76 C 0.22286(8) 0.62938(6) 0.55718(7) 0.0176(2) Uani 1 1 d . . . . .
H76 H 0.2339 0.6725 0.5250 0.021 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
O1 B1 1.3587(17) . ?
O1 N1 1.4575(12) . ?
C1 N1 1.5075(15) . ?
C1 C21 1.5274(16) . ?
C1 C2 1.5380(16) . ?
C1 H1 1.0000 . ?
N1 C11 1.5032(17) . ?
B1 C71 1.5747(17) . ?
B1 C5 1.5830(17) . ?
C2 C3 1.3586(18) . ?
C2 C31 1.4972(15) . ?
C3 C41 1.4955(16) . ?
C3 C4 1.4959(15) . ?
C4 C5 1.3600(17) . ?
C4 C51 1.4894(16) . ?
C5 C61 1.4839(15) . ?
C11 C14 1.5273(17) . ?
C11 C12 1.5296(19) . ?
C11 C13 1.5298(19) . ?
C116 C111 1.382(2) . ?
C116 C115 1.387(2) . ?
C116 H116 0.9500 . ?
C115 C114 1.378(2) . ?
C115 H115 0.9500 . ?
C114 C113 1.388(2) . ?
C114 H114 0.9500 . ?
C113 C112 1.386(2) . ?
C113 H113 0.9500 . ?
C112 C111 1.380(2) . ?
C112 H112 0.9500 . ?
C111 H111 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C22 1.3886(16) . ?
C21 C26 1.3989(17) . ?
C22 C23 1.3901(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.3856(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.3856(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3885(18) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.3967(16) . ?
C31 C32 1.3979(18) . ?
C32 C33 1.3862(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.3892(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.3882(17) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.3932(18) . ?
C41 C42 1.3970(17) . ?
C42 C43 1.3879(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.3860(19) . ?
C43 H43 0.9500 . ?
C44 C45 1.3868(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.3897(17) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.3924(17) . ?
C51 C56 1.3974(18) . ?
C52 C53 1.3919(18) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.3856(18) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.4020(17) . ?
C61 C62 1.4049(16) . ?
C62 C63 1.3840(17) . ?
C62 H62 0.9500 . ?
C63 C64 1.3894(19) . ?
C63 H63 0.9500 . ?
C64 C65 1.3845(18) . ?
C64 H64 0.9500 . ?
C65 C66 1.3868(17) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.4015(18) . ?
C71 C72 1.4041(16) . ?
C72 C73 1.3851(17) . ?
C72 H72 0.9500 . ?
C73 C74 1.389(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.3882(18) . ?
C74 H74 0.9500 . ?
C75 C76 1.3884(17) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?

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 N1 114.80(9) . . ?
N1 C1 C21 109.71(9) . . ?
N1 C1 C2 114.97(9) . . ?
C21 C1 C2 113.08(9) . . ?
N1 C1 H1 106.1 . . ?
C21 C1 H1 106.1 . . ?
C2 C1 H1 106.1 . . ?
O1 N1 C11 103.72(8) . . ?
O1 N1 C1 109.69(8) . . ?
C11 N1 C1 113.90(10) . . ?
O1 B1 C71 113.81(10) . . ?
O1 B1 C5 122.89(10) . . ?
C71 B1 C5 123.26(10) . . ?
C3 C2 C31 122.13(10) . . ?
C3 C2 C1 124.61(10) . . ?
C31 C2 C1 113.26(10) . . ?
C2 C3 C41 122.44(10) . . ?
C2 C3 C4 121.44(10) . . ?
C41 C3 C4 116.07(10) . . ?
C5 C4 C51 126.67(10) . . ?
C5 C4 C3 115.76(10) . . ?
C51 C4 C3 117.38(10) . . ?
C4 C5 C61 127.56(10) . . ?
C4 C5 B1 115.24(10) . . ?
C61 C5 B1 117.20(10) . . ?
N1 C11 C14 107.85(10) . . ?
N1 C11 C12 113.02(10) . . ?
C14 C11 C12 110.21(11) . . ?
N1 C11 C13 106.34(11) . . ?
C14 C11 C13 109.05(11) . . ?
C12 C11 C13 110.22(11) . . ?
C111 C116 C115 119.75(13) . . ?
C111 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C114 C115 C116 120.23(13) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C115 C114 C113 119.89(13) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C112 C113 C114 119.94(13) . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C111 C112 C113 119.91(13) . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C111 C116 120.27(13) . . ?
C112 C111 H111 119.9 . . ?
C116 C111 H111 119.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 C26 118.24(11) . . ?
C22 C21 C1 123.11(10) . . ?
C26 C21 C1 118.64(10) . . ?
C21 C22 C23 120.86(11) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.51(11) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.17(11) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.41(12) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.78(11) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C36 C31 C32 118.03(11) . . ?
C36 C31 C2 119.56(10) . . ?
C32 C31 C2 122.32(10) . . ?
C33 C32 C31 121.09(11) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.09(12) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.56(11) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.31(11) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.92(11) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C46 C41 C42 118.31(11) . . ?
C46 C41 C3 120.61(10) . . ?
C42 C41 C3 121.06(11) . . ?
C43 C42 C41 120.72(11) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.40(12) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.47(11) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.16(12) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.94(11) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C52 C51 C56 118.43(11) . . ?
C52 C51 C4 120.50(11) . . ?
C56 C51 C4 121.04(11) . . ?
C53 C52 C51 120.43(12) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 120.45(12) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.75(12) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 119.90(12) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C51 121.00(12) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C66 C61 C62 117.16(10) . . ?
C66 C61 C5 118.43(10) . . ?
C62 C61 C5 124.17(10) . . ?
C63 C62 C61 121.04(11) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 120.75(12) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C65 C64 C63 119.19(11) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C64 C65 C66 120.18(12) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 121.66(11) . . ?
C65 C66 H66 119.2 . . ?
C61 C66 H66 119.2 . . ?
C76 C71 C72 117.45(11) . . ?
C76 C71 B1 121.81(10) . . ?
C72 C71 B1 120.72(11) . . ?
C73 C72 C71 121.25(12) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C72 C73 C74 120.03(11) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 120.05(11) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 119.59(12) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C75 C76 C71 121.61(11) . . ?
C75 C76 H76 119.2 . . ?
C71 C76 H76 119.2 . . ?

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
B1 O1 N1 C11 162.44(9) . . . . ?
B1 O1 N1 C1 -75.53(11) . . . . ?
C21 C1 N1 O1 142.63(9) . . . . ?
C2 C1 N1 O1 13.87(12) . . . . ?
C21 C1 N1 C11 -101.65(11) . . . . ?
C2 C1 N1 C11 129.59(10) . . . . ?
N1 O1 B1 C71 177.66(8) . . . . ?
N1 O1 B1 C5 -4.59(14) . . . . ?
N1 C1 C2 C3 77.87(14) . . . . ?
C21 C1 C2 C3 -49.20(15) . . . . ?
N1 C1 C2 C31 -101.19(11) . . . . ?
C21 C1 C2 C31 131.74(10) . . . . ?
C31 C2 C3 C41 -15.30(17) . . . . ?
C1 C2 C3 C41 165.72(10) . . . . ?
C31 C2 C3 C4 162.23(10) . . . . ?
C1 C2 C3 C4 -16.75(17) . . . . ?
C2 C3 C4 C5 -53.07(15) . . . . ?
C41 C3 C4 C5 124.62(11) . . . . ?
C2 C3 C4 C51 131.56(11) . . . . ?
C41 C3 C4 C51 -50.75(13) . . . . ?
C51 C4 C5 C61 -13.21(18) . . . . ?
C3 C4 C5 C61 171.92(10) . . . . ?
C51 C4 C5 B1 166.05(10) . . . . ?
C3 C4 C5 B1 -8.82(14) . . . . ?
O1 B1 C5 C4 89.18(14) . . . . ?
C71 B1 C5 C4 -93.29(13) . . . . ?
O1 B1 C5 C61 -91.48(14) . . . . ?
C71 B1 C5 C61 86.05(13) . . . . ?
O1 N1 C11 C14 173.29(9) . . . . ?
C1 N1 C11 C14 54.12(13) . . . . ?
O1 N1 C11 C12 51.21(12) . . . . ?
C1 N1 C11 C12 -67.97(12) . . . . ?
O1 N1 C11 C13 -69.86(11) . . . . ?
C1 N1 C11 C13 170.97(10) . . . . ?
C111 C116 C115 C114 0.2(2) . . . . ?
C116 C115 C114 C113 -0.3(2) . . . . ?
C115 C114 C113 C112 -0.1(2) . . . . ?
C114 C113 C112 C111 0.5(2) . . . . ?
C113 C112 C111 C116 -0.5(2) . . . . ?
C115 C116 C111 C112 0.2(2) . . . . ?
N1 C1 C21 C22 -18.32(15) . . . . ?
C2 C1 C21 C22 111.47(12) . . . . ?
N1 C1 C21 C26 160.37(10) . . . . ?
C2 C1 C21 C26 -69.84(14) . . . . ?
C26 C21 C22 C23 1.24(17) . . . . ?
C1 C21 C22 C23 179.93(11) . . . . ?
C21 C22 C23 C24 -0.44(18) . . . . ?
C22 C23 C24 C25 -0.57(18) . . . . ?
C23 C24 C25 C26 0.75(19) . . . . ?
C24 C25 C26 C21 0.06(19) . . . . ?
C22 C21 C26 C25 -1.05(17) . . . . ?
C1 C21 C26 C25 -179.81(11) . . . . ?
C3 C2 C31 C36 -52.78(16) . . . . ?
C1 C2 C31 C36 126.30(11) . . . . ?
C3 C2 C31 C32 130.84(13) . . . . ?
C1 C2 C31 C32 -50.07(15) . . . . ?
C36 C31 C32 C33 0.74(18) . . . . ?
C2 C31 C32 C33 177.17(11) . . . . ?
C31 C32 C33 C34 -1.0(2) . . . . ?
C32 C33 C34 C35 0.48(19) . . . . ?
C33 C34 C35 C36 0.31(18) . . . . ?
C34 C35 C36 C31 -0.58(18) . . . . ?
C32 C31 C36 C35 0.06(17) . . . . ?
C2 C31 C36 C35 -176.47(10) . . . . ?
C2 C3 C41 C46 137.99(12) . . . . ?
C4 C3 C41 C46 -39.67(15) . . . . ?
C2 C3 C41 C42 -43.57(16) . . . . ?
C4 C3 C41 C42 138.77(11) . . . . ?
C46 C41 C42 C43 -0.50(17) . . . . ?
C3 C41 C42 C43 -178.97(11) . . . . ?
C41 C42 C43 C44 -0.13(19) . . . . ?
C42 C43 C44 C45 0.02(19) . . . . ?
C43 C44 C45 C46 0.72(19) . . . . ?
C44 C45 C46 C41 -1.37(18) . . . . ?
C42 C41 C46 C45 1.24(17) . . . . ?
C3 C41 C46 C45 179.72(10) . . . . ?
C5 C4 C51 C52 138.73(12) . . . . ?
C3 C4 C51 C52 -46.47(15) . . . . ?
C5 C4 C51 C56 -43.42(17) . . . . ?
C3 C4 C51 C56 131.38(11) . . . . ?
C56 C51 C52 C53 1.87(18) . . . . ?
C4 C51 C52 C53 179.77(11) . . . . ?
C51 C52 C53 C54 -0.1(2) . . . . ?
C52 C53 C54 C55 -1.3(2) . . . . ?
C53 C54 C55 C56 0.9(2) . . . . ?
C54 C55 C56 C51 0.96(19) . . . . ?
C52 C51 C56 C55 -2.32(17) . . . . ?
C4 C51 C56 C55 179.79(11) . . . . ?
C4 C5 C61 C66 161.52(11) . . . . ?
B1 C5 C61 C66 -17.73(15) . . . . ?
C4 C5 C61 C62 -24.37(18) . . . . ?
B1 C5 C61 C62 156.38(11) . . . . ?
C66 C61 C62 C63 -1.95(17) . . . . ?
C5 C61 C62 C63 -176.13(11) . . . . ?
C61 C62 C63 C64 1.13(18) . . . . ?
C62 C63 C64 C65 0.51(19) . . . . ?
C63 C64 C65 C66 -1.26(19) . . . . ?
C64 C65 C66 C61 0.39(19) . . . . ?
C62 C61 C66 C65 1.20(17) . . . . ?
C5 C61 C66 C65 175.73(11) . . . . ?
O1 B1 C71 C76 171.87(10) . . . . ?
C5 B1 C71 C76 -5.87(16) . . . . ?
O1 B1 C71 C72 -6.36(15) . . . . ?
C5 B1 C71 C72 175.90(10) . . . . ?
C76 C71 C72 C73 -0.90(17) . . . . ?
B1 C71 C72 C73 177.41(11) . . . . ?
C71 C72 C73 C74 -0.14(18) . . . . ?
C72 C73 C74 C75 0.98(18) . . . . ?
C73 C74 C75 C76 -0.75(18) . . . . ?
C74 C75 C76 C71 -0.34(17) . . . . ?
C72 C71 C76 C75 1.14(16) . . . . ?
B1 C71 C76 C75 -177.15(10) . . . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.044

_shelxl_version_number           2014/6

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1408406'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
'(4Z,6E)-2-(tert-butyl)-8-mesityl-3,4,5,6,7-pentaphenyl-3,8-dihydro-1,2,8-oxazaborocine '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 B N O'
_chemical_formula_sum            'C48 H46 B N O'
_chemical_formula_weight         663.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 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                   10.604(6)
_cell_length_b                   32.490(8)
_cell_length_c                   11.704(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.40(4)
_cell_angle_gamma                90
_cell_volume                     3672(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.75

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6336
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            48278
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7460
_reflns_number_gt                6423
_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 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+4.0792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7460
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.81506(14) 0.66194(4) 0.26909(12) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.58625(19) 0.68830(6) 0.21383(17) 0.0165(4) Uani 1 1 d . . . . .
H1 H 0.5712 0.7095 0.1475 0.020 Uiso 1 1 calc R U . . .
N1 N 0.73480(16) 0.69157(5) 0.30628(14) 0.0159(3) Uani 1 1 d . . . . .
B1 B 0.8090(2) 0.62291(7) 0.30984(19) 0.0163(4) Uani 1 1 d . . . . .
C3 C 0.52940(19) 0.61160(6) 0.20436(17) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.5455(2) 0.64633(6) 0.14707(17) 0.0161(4) Uani 1 1 d . . . . .
C4 C 0.5940(2) 0.60804(6) 0.34437(17) 0.0153(4) Uani 1 1 d . . . . .
C5 C 0.7317(2) 0.61693(6) 0.40079(17) 0.0156(4) Uani 1 1 d . . . . .
C19 C 0.8553(2) 0.53375(6) 0.41692(19) 0.0226(4) Uani 1 1 d . . . . .
H01A H 0.8612 0.5037 0.4236 0.034 Uiso 1 1 calc R U . . .
H01B H 0.7589 0.5424 0.3912 0.034 Uiso 1 1 calc R U . . .
H01C H 0.9128 0.5460 0.4985 0.034 Uiso 1 1 calc R U . . .
C11 C 0.88761(19) 0.58837(6) 0.26899(17) 0.0169(4) Uani 1 1 d . . . . .
C12 C 0.9477(2) 0.59634(6) 0.18195(17) 0.0193(4) Uani 1 1 d . . . . .
C13 C 1.0219(2) 0.56580(7) 0.15270(18) 0.0225(4) Uani 1 1 d . . . . .
H13 H 1.0598 0.5719 0.0938 0.027 Uiso 1 1 calc R U . . .
C14 C 1.0427(2) 0.52696(7) 0.20600(18) 0.0235(4) Uani 1 1 d . . . . .
C15 C 0.9818(2) 0.51876(7) 0.28806(18) 0.0211(4) Uani 1 1 d . . . . .
H15 H 0.9921 0.4920 0.3237 0.025 Uiso 1 1 calc R U . . .
C16 C 0.9064(2) 0.54797(6) 0.32045(17) 0.0184(4) Uani 1 1 d . . . . .
C17 C 0.9415(2) 0.63787(7) 0.12082(19) 0.0247(5) Uani 1 1 d . . . . .
H01D H 0.9793 0.6354 0.0575 0.037 Uiso 1 1 calc R U . . .
H01E H 0.9962 0.6579 0.1848 0.037 Uiso 1 1 calc R U . . .
H01F H 0.8451 0.6471 0.0806 0.037 Uiso 1 1 calc R U . . .
C18 C 1.1307(3) 0.49499(8) 0.1806(2) 0.0342(6) Uani 1 1 d . . . . .
H01O H 1.0969 0.4907 0.0900 0.051 Uiso 1 1 calc R U . . .
H01P H 1.1254 0.4691 0.2213 0.051 Uiso 1 1 calc R U . . .
H01Q H 1.2270 0.5044 0.2142 0.051 Uiso 1 1 calc R U . . .
C20 C 0.8027(2) 0.73214(6) 0.30711(18) 0.0196(4) Uani 1 1 d . . . . .
C21 C 0.7184(2) 0.76601(6) 0.33292(19) 0.0230(4) Uani 1 1 d . . . . .
H00B H 0.7662 0.7924 0.3418 0.035 Uiso 1 1 calc R U . . .
H00C H 0.7081 0.7598 0.4105 0.035 Uiso 1 1 calc R U . . .
H00E H 0.6267 0.7676 0.2630 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8153(2) 0.74165(7) 0.1834(2) 0.0254(5) Uani 1 1 d . . . . .
H01I H 0.8576 0.7688 0.1890 0.038 Uiso 1 1 calc R U . . .
H01J H 0.7231 0.7415 0.1140 0.038 Uiso 1 1 calc R U . . .
H01K H 0.8733 0.7207 0.1685 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9463(2) 0.73016(7) 0.4157(2) 0.0285(5) Uani 1 1 d . . . . .
H01L H 0.9932 0.7567 0.4234 0.043 Uiso 1 1 calc R U . . .
H01M H 1.0008 0.7084 0.3993 0.043 Uiso 1 1 calc R U . . .
H01N H 0.9369 0.7241 0.4938 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4902(2) 0.69918(6) 0.27760(18) 0.0174(4) Uani 1 1 d . . . . .
C32 C 0.3525(2) 0.70893(6) 0.2019(2) 0.0227(4) Uani 1 1 d . . . . .
H32 H 0.3216 0.7091 0.1133 0.027 Uiso 1 1 calc R U . . .
C33 C 0.2604(2) 0.71831(7) 0.2543(2) 0.0294(5) Uani 1 1 d . . . . .
H01G H 0.1670 0.7249 0.2014 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3036(2) 0.71811(7) 0.3834(2) 0.0284(5) Uani 1 1 d . . . . .
H34 H 0.2405 0.7244 0.4195 0.034 Uiso 1 1 calc R U . . .
C35 C 0.4404(2) 0.70860(6) 0.4591(2) 0.0240(4) Uani 1 1 d . . . . .
H35 H 0.4711 0.7085 0.5477 0.029 Uiso 1 1 calc R U . . .
C36 C 0.5329(2) 0.69925(6) 0.40686(18) 0.0186(4) Uani 1 1 d . . . . .
H36 H 0.6263 0.6928 0.4600 0.022 Uiso 1 1 calc R U . . .
C41 C 0.5206(2) 0.64623(6) 0.01125(17) 0.0175(4) Uani 1 1 d . . . . .
C42 C 0.5786(2) 0.61516(6) -0.03416(18) 0.0194(4) Uani 1 1 d . . . . .
H42 H 0.6345 0.5946 0.0217 0.023 Uiso 1 1 calc R U . . .
C43 C 0.5555(2) 0.61384(6) -0.16000(18) 0.0222(4) Uani 1 1 d . . . . .
H43 H 0.5962 0.5926 -0.1891 0.027 Uiso 1 1 calc R U . . .
C44 C 0.4741(2) 0.64317(7) -0.24290(19) 0.0249(5) Uani 1 1 d . . . . .
H44 H 0.4570 0.6418 -0.3291 0.030 Uiso 1 1 calc R U . . .
C45 C 0.4174(2) 0.67466(6) -0.19930(19) 0.0237(4) Uani 1 1 d . . . . .
H45 H 0.3618 0.6951 -0.2556 0.028 Uiso 1 1 calc R U . . .
C46 C 0.4420(2) 0.67632(6) -0.07285(18) 0.0200(4) Uani 1 1 d . . . . .
H46 H 0.4045 0.6984 -0.0435 0.024 Uiso 1 1 calc R U . . .
C51 C 0.4497(2) 0.57544(6) 0.13150(17) 0.0159(4) Uani 1 1 d . . . . .
C52 C 0.4986(2) 0.53553(6) 0.16567(18) 0.0197(4) Uani 1 1 d . . . . .
H52 H 0.5824 0.5312 0.2378 0.024 Uiso 1 1 calc R U . . .
C53 C 0.4267(2) 0.50192(6) 0.0958(2) 0.0237(4) Uani 1 1 d . . . . .
H53 H 0.4619 0.4749 0.1203 0.028 Uiso 1 1 calc R U . . .
C54 C 0.3042(2) 0.50747(6) -0.00910(19) 0.0229(4) Uani 1 1 d . . . . .
H54 H 0.2563 0.4845 -0.0580 0.027 Uiso 1 1 calc R U . . .
C55 C 0.2519(2) 0.54707(7) -0.04230(19) 0.0231(4) Uani 1 1 d . . . . .
H55 H 0.1666 0.5511 -0.1131 0.028 Uiso 1 1 calc R U . . .
C56 C 0.3239(2) 0.58058(6) 0.02763(18) 0.0194(4) Uani 1 1 d . . . . .
H56 H 0.2869 0.6075 0.0045 0.023 Uiso 1 1 calc R U . . .
C61 C 0.5044(2) 0.59258(6) 0.40556(17) 0.0166(4) Uani 1 1 d . . . . .
C62 C 0.5506(2) 0.56184(6) 0.49724(18) 0.0203(4) Uani 1 1 d . . . . .
H62 H 0.6405 0.5505 0.5210 0.024 Uiso 1 1 calc R U . . .
C63 C 0.4671(2) 0.54761(6) 0.55400(19) 0.0250(5) Uani 1 1 d . . . . .
H63 H 0.5000 0.5268 0.6163 0.030 Uiso 1 1 calc R U . . .
C64 C 0.3353(2) 0.56393(7) 0.5196(2) 0.0272(5) Uani 1 1 d . . . . .
H64 H 0.2787 0.5548 0.5598 0.033 Uiso 1 1 calc R U . . .
C65 C 0.2869(2) 0.59349(7) 0.42659(19) 0.0246(5) Uani 1 1 d . . . . .
H65 H 0.1962 0.6043 0.4019 0.030 Uiso 1 1 calc R U . . .
C66 C 0.3703(2) 0.60749(6) 0.36898(18) 0.0195(4) Uani 1 1 d . . . . .
H66 H 0.3353 0.6274 0.3040 0.023 Uiso 1 1 calc R U . . .
C71 C 0.8195(2) 0.62243(6) 0.53714(17) 0.0175(4) Uani 1 1 d . . . . .
C72 C 0.9634(2) 0.62304(7) 0.57791(19) 0.0244(4) Uani 1 1 d . . . . .
H72 H 1.0016 0.6193 0.5181 0.029 Uiso 1 1 calc R U . . .
C73 C 1.0525(2) 0.62899(8) 0.7031(2) 0.0288(5) Uani 1 1 d . . . . .
H01H H 1.1498 0.6291 0.7279 0.035 Uiso 1 1 calc R U . . .
C74 C 0.9988(2) 0.63474(7) 0.79140(19) 0.0259(5) Uani 1 1 d . . . . .
H74 H 1.0588 0.6384 0.8774 0.031 Uiso 1 1 calc R U . . .
C75 C 0.8564(2) 0.63510(6) 0.75301(18) 0.0213(4) Uani 1 1 d . . . . .
H75 H 0.8190 0.6392 0.8133 0.026 Uiso 1 1 calc R U . . .
C76 C 0.7677(2) 0.62960(6) 0.62801(18) 0.0188(4) Uani 1 1 d . . . . .
H76 H 0.6705 0.6307 0.6035 0.023 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
O1 B1 1.366(3) . ?
O1 N1 1.465(2) . ?
C1 N1 1.502(3) . ?
C1 C31 1.532(3) . ?
C1 C2 1.542(3) . ?
C1 H1 1.0000 . ?
N1 C20 1.500(2) . ?
B1 C11 1.585(3) . ?
B1 C5 1.601(3) . ?
C3 C2 1.359(3) . ?
C3 C51 1.492(3) . ?
C3 C4 1.497(3) . ?
C2 C41 1.500(3) . ?
C4 C5 1.362(3) . ?
C4 C61 1.493(3) . ?
C5 C71 1.489(3) . ?
C19 C16 1.512(3) . ?
C19 H01A 0.9800 . ?
C19 H01B 0.9800 . ?
C19 H01C 0.9800 . ?
C11 C16 1.423(3) . ?
C11 C12 1.431(3) . ?
C12 C13 1.394(3) . ?
C12 C17 1.516(3) . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 C18 1.505(3) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C17 H01D 0.9800 . ?
C17 H01E 0.9800 . ?
C17 H01F 0.9800 . ?
C18 H01O 0.9800 . ?
C18 H01P 0.9800 . ?
C18 H01Q 0.9800 . ?
C20 C21 1.524(3) . ?
C20 C23 1.530(3) . ?
C20 C22 1.539(3) . ?
C21 H00B 0.9800 . ?
C21 H00C 0.9800 . ?
C21 H00E 0.9800 . ?
C22 H01I 0.9800 . ?
C22 H01J 0.9800 . ?
C22 H01K 0.9800 . ?
C23 H01L 0.9800 . ?
C23 H01M 0.9800 . ?
C23 H01N 0.9800 . ?
C31 C36 1.388(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(3) . ?
C33 H01G 0.9500 . ?
C34 C35 1.387(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.393(3) . ?
C41 C42 1.396(3) . ?
C42 C43 1.390(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.392(3) . ?
C51 C56 1.395(3) . ?
C52 C53 1.388(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.392(3) . ?
C61 C62 1.398(3) . ?
C62 C63 1.387(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.398(3) . ?
C71 C76 1.403(3) . ?
C72 C73 1.390(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(3) . ?
C73 H01H 0.9500 . ?
C74 C75 1.387(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.386(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?

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 N1 112.92(14) . . ?
N1 C1 C31 110.07(15) . . ?
N1 C1 C2 114.73(15) . . ?
C31 C1 C2 110.34(15) . . ?
N1 C1 H1 107.1 . . ?
C31 C1 H1 107.1 . . ?
C2 C1 H1 107.1 . . ?
O1 N1 C20 104.08(14) . . ?
O1 N1 C1 107.74(13) . . ?
C20 N1 C1 115.11(15) . . ?
O1 B1 C11 116.46(17) . . ?
O1 B1 C5 117.12(17) . . ?
C11 B1 C5 126.30(17) . . ?
C2 C3 C51 121.93(17) . . ?
C2 C3 C4 120.69(17) . . ?
C51 C3 C4 117.37(16) . . ?
C3 C2 C41 121.21(17) . . ?
C3 C2 C1 123.38(17) . . ?
C41 C2 C1 115.39(16) . . ?
C5 C4 C61 127.28(17) . . ?
C5 C4 C3 115.38(17) . . ?
C61 C4 C3 117.19(16) . . ?
C4 C5 C71 128.03(17) . . ?
C4 C5 B1 116.37(16) . . ?
C71 C5 B1 115.59(16) . . ?
C16 C19 H01A 109.5 . . ?
C16 C19 H01B 109.5 . . ?
H01A C19 H01B 109.5 . . ?
C16 C19 H01C 109.5 . . ?
H01A C19 H01C 109.5 . . ?
H01B C19 H01C 109.5 . . ?
C16 C11 C12 116.27(18) . . ?
C16 C11 B1 121.62(17) . . ?
C12 C11 B1 122.07(18) . . ?
C13 C12 C11 120.58(19) . . ?
C13 C12 C17 115.88(17) . . ?
C11 C12 C17 123.49(18) . . ?
C14 C13 C12 122.61(19) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C15 117.01(19) . . ?
C13 C14 C18 122.4(2) . . ?
C15 C14 C18 120.5(2) . . ?
C14 C15 C16 122.9(2) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C11 120.62(18) . . ?
C15 C16 C19 114.76(18) . . ?
C11 C16 C19 124.55(17) . . ?
C12 C17 H01D 109.5 . . ?
C12 C17 H01E 109.5 . . ?
H01D C17 H01E 109.5 . . ?
C12 C17 H01F 109.5 . . ?
H01D C17 H01F 109.5 . . ?
H01E C17 H01F 109.5 . . ?
C14 C18 H01O 109.5 . . ?
C14 C18 H01P 109.5 . . ?
H01O C18 H01P 109.5 . . ?
C14 C18 H01Q 109.5 . . ?
H01O C18 H01Q 109.5 . . ?
H01P C18 H01Q 109.5 . . ?
N1 C20 C21 108.47(16) . . ?
N1 C20 C23 106.20(16) . . ?
C21 C20 C23 109.26(17) . . ?
N1 C20 C22 113.48(16) . . ?
C21 C20 C22 109.11(17) . . ?
C23 C20 C22 110.23(18) . . ?
C20 C21 H00B 109.5 . . ?
C20 C21 H00C 109.5 . . ?
H00B C21 H00C 109.5 . . ?
C20 C21 H00E 109.5 . . ?
H00B C21 H00E 109.5 . . ?
H00C C21 H00E 109.5 . . ?
C20 C22 H01I 109.5 . . ?
C20 C22 H01J 109.5 . . ?
H01I C22 H01J 109.5 . . ?
C20 C22 H01K 109.5 . . ?
H01I C22 H01K 109.5 . . ?
H01J C22 H01K 109.5 . . ?
C20 C23 H01L 109.5 . . ?
C20 C23 H01M 109.5 . . ?
H01L C23 H01M 109.5 . . ?
C20 C23 H01N 109.5 . . ?
H01L C23 H01N 109.5 . . ?
H01M C23 H01N 109.5 . . ?
C36 C31 C32 118.43(19) . . ?
C36 C31 C1 123.23(18) . . ?
C32 C31 C1 118.33(17) . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H01G 119.8 . . ?
C34 C33 H01G 119.8 . . ?
C33 C34 C35 119.1(2) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 120.7(2) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C46 C41 C42 117.87(18) . . ?
C46 C41 C2 122.63(18) . . ?
C42 C41 C2 119.50(17) . . ?
C43 C42 C41 120.86(19) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.6(2) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.44(19) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 119.99(19) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 121.20(19) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C52 C51 C56 118.05(18) . . ?
C52 C51 C3 120.91(17) . . ?
C56 C51 C3 121.04(17) . . ?
C53 C52 C51 120.97(19) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 120.46(19) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.26(19) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 120.17(19) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 121.03(19) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C66 C61 C62 118.29(18) . . ?
C66 C61 C4 120.46(17) . . ?
C62 C61 C4 121.20(18) . . ?
C63 C62 C61 121.0(2) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 119.9(2) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 119.70(19) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.3(2) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.69(19) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
C72 C71 C76 116.91(18) . . ?
C72 C71 C5 118.62(17) . . ?
C76 C71 C5 124.36(18) . . ?
C73 C72 C71 122.2(2) . . ?
C73 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
C74 C73 C72 119.7(2) . . ?
C74 C73 H01H 120.1 . . ?
C72 C73 H01H 120.1 . . ?
C73 C74 C75 119.23(19) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C76 C75 C74 120.94(19) . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C75 C76 C71 120.96(19) . . ?
C75 C76 H76 119.5 . . ?
C71 C76 H76 119.5 . . ?

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
B1 O1 N1 C20 155.16(15) . . . . ?
B1 O1 N1 C1 -82.18(17) . . . . ?
C31 C1 N1 O1 150.21(14) . . . . ?
C2 C1 N1 O1 25.06(19) . . . . ?
C31 C1 N1 C20 -94.19(18) . . . . ?
C2 C1 N1 C20 140.66(16) . . . . ?
N1 O1 B1 C11 177.47(14) . . . . ?
N1 O1 B1 C5 -6.2(2) . . . . ?
C51 C3 C2 C41 -17.6(3) . . . . ?
C4 C3 C2 C41 161.19(17) . . . . ?
C51 C3 C2 C1 160.72(17) . . . . ?
C4 C3 C2 C1 -20.4(3) . . . . ?
N1 C1 C2 C3 73.3(2) . . . . ?
C31 C1 C2 C3 -51.8(2) . . . . ?
N1 C1 C2 C41 -108.29(19) . . . . ?
C31 C1 C2 C41 126.70(18) . . . . ?
C2 C3 C4 C5 -51.5(2) . . . . ?
C51 C3 C4 C5 127.42(18) . . . . ?
C2 C3 C4 C61 132.57(19) . . . . ?
C51 C3 C4 C61 -48.5(2) . . . . ?
C61 C4 C5 C71 -14.7(3) . . . . ?
C3 C4 C5 C71 169.80(17) . . . . ?
C61 C4 C5 B1 166.27(18) . . . . ?
C3 C4 C5 B1 -9.2(2) . . . . ?
O1 B1 C5 C4 91.5(2) . . . . ?
C11 B1 C5 C4 -92.6(2) . . . . ?
O1 B1 C5 C71 -87.6(2) . . . . ?
C11 B1 C5 C71 88.3(2) . . . . ?
O1 B1 C11 C16 170.50(17) . . . . ?
C5 B1 C11 C16 -5.4(3) . . . . ?
O1 B1 C11 C12 -7.3(3) . . . . ?
C5 B1 C11 C12 176.77(18) . . . . ?
C16 C11 C12 C13 -1.0(3) . . . . ?
B1 C11 C12 C13 176.87(17) . . . . ?
C16 C11 C12 C17 -178.24(18) . . . . ?
B1 C11 C12 C17 -0.3(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C17 C12 C13 C14 176.69(19) . . . . ?
C12 C13 C14 C15 2.2(3) . . . . ?
C12 C13 C14 C18 -175.9(2) . . . . ?
C13 C14 C15 C16 -2.0(3) . . . . ?
C18 C14 C15 C16 176.1(2) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
C14 C15 C16 C19 -176.66(19) . . . . ?
C12 C11 C16 C15 1.2(3) . . . . ?
B1 C11 C16 C15 -176.69(17) . . . . ?
C12 C11 C16 C19 177.88(18) . . . . ?
B1 C11 C16 C19 0.0(3) . . . . ?
O1 N1 C20 C21 174.75(14) . . . . ?
C1 N1 C20 C21 57.1(2) . . . . ?
O1 N1 C20 C23 -67.92(18) . . . . ?
C1 N1 C20 C23 174.40(16) . . . . ?
O1 N1 C20 C22 53.3(2) . . . . ?
C1 N1 C20 C22 -64.4(2) . . . . ?
N1 C1 C31 C36 -18.3(2) . . . . ?
C2 C1 C31 C36 109.4(2) . . . . ?
N1 C1 C31 C32 162.69(17) . . . . ?
C2 C1 C31 C32 -69.7(2) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
C1 C31 C32 C33 178.87(19) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C32 C31 C36 C35 0.3(3) . . . . ?
C1 C31 C36 C35 -178.74(18) . . . . ?
C3 C2 C41 C46 133.0(2) . . . . ?
C1 C2 C41 C46 -45.5(3) . . . . ?
C3 C2 C41 C42 -47.5(3) . . . . ?
C1 C2 C41 C42 134.00(18) . . . . ?
C46 C41 C42 C43 -1.5(3) . . . . ?
C2 C41 C42 C43 178.95(18) . . . . ?
C41 C42 C43 C44 -0.4(3) . . . . ?
C42 C43 C44 C45 1.4(3) . . . . ?
C43 C44 C45 C46 -0.5(3) . . . . ?
C42 C41 C46 C45 2.4(3) . . . . ?
C2 C41 C46 C45 -178.07(19) . . . . ?
C44 C45 C46 C41 -1.4(3) . . . . ?
C2 C3 C51 C52 137.3(2) . . . . ?
C4 C3 C51 C52 -41.5(2) . . . . ?
C2 C3 C51 C56 -43.0(3) . . . . ?
C4 C3 C51 C56 138.12(19) . . . . ?
C56 C51 C52 C53 2.3(3) . . . . ?
C3 C51 C52 C53 -178.08(18) . . . . ?
C51 C52 C53 C54 -0.4(3) . . . . ?
C52 C53 C54 C55 -1.6(3) . . . . ?
C53 C54 C55 C56 1.5(3) . . . . ?
C54 C55 C56 C51 0.4(3) . . . . ?
C52 C51 C56 C55 -2.3(3) . . . . ?
C3 C51 C56 C55 178.06(18) . . . . ?
C5 C4 C61 C66 139.7(2) . . . . ?
C3 C4 C61 C66 -44.9(2) . . . . ?
C5 C4 C61 C62 -42.7(3) . . . . ?
C3 C4 C61 C62 132.67(19) . . . . ?
C66 C61 C62 C63 -2.5(3) . . . . ?
C4 C61 C62 C63 179.89(18) . . . . ?
C61 C62 C63 C64 0.2(3) . . . . ?
C62 C63 C64 C65 1.7(3) . . . . ?
C63 C64 C65 C66 -1.1(3) . . . . ?
C64 C65 C66 C61 -1.2(3) . . . . ?
C62 C61 C66 C65 3.0(3) . . . . ?
C4 C61 C66 C65 -179.34(18) . . . . ?
C4 C5 C71 C72 167.0(2) . . . . ?
B1 C5 C71 C72 -14.0(3) . . . . ?
C4 C5 C71 C76 -17.1(3) . . . . ?
B1 C5 C71 C76 161.96(18) . . . . ?
C76 C71 C72 C73 2.2(3) . . . . ?
C5 C71 C72 C73 178.5(2) . . . . ?
C71 C72 C73 C74 -0.3(4) . . . . ?
C72 C73 C74 C75 -1.0(3) . . . . ?
C73 C74 C75 C76 0.3(3) . . . . ?
C74 C75 C76 C71 1.7(3) . . . . ?
C72 C71 C76 C75 -2.9(3) . . . . ?
C5 C71 C76 C75 -178.89(18) . . . . ?

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.050

_shelxl_version_number           2014/6





_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
