# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1580060'
_audit_update_record             
;
2017-10-15 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BP-TPY
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H26 B N3 O2'
_chemical_formula_weight         435.32

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Pc   '

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

_cell_length_a                   18.7210(10)
_cell_length_b                   6.5310(10)
_cell_length_c                   23.8400(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.652(16)
_cell_angle_gamma                90.00
_cell_volume                     2276.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1271
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      20.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9794
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10867
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5921
_reflns_number_gt                4209
_reflns_threshold_expression     >2sigma(I)

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

_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     
'calc w=1/[σ²(Fo²)+(0.0100P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5921
_refine_ls_number_parameters     596
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2075(2) 0.5305(5) -0.03060(19) 0.0299(9) Uani 1 1 d . . .
O2 O 0.2587(2) 0.2013(6) -0.00191(19) 0.0310(9) Uani 1 1 d . . .
O3 O 1.1847(2) -0.3092(6) 0.20641(19) 0.0309(9) Uani 1 1 d . . .
O4 O 1.2515(2) 0.0065(6) 0.2413(2) 0.0348(9) Uani 1 1 d . . .
C4 C 0.7632(4) 1.2088(9) 0.4718(3) 0.0293(13) Uani 1 1 d . . .
H4A H 0.8179 1.1360 0.4982 0.035 Uiso 1 1 calc R . .
N2 N 0.7720(3) 0.8429(7) 0.4127(2) 0.0260(10) Uani 1 1 d . . .
C12 C 0.9345(4) 0.6200(10) 0.4990(3) 0.0359(14) Uani 1 1 d . . .
H12A H 0.9324 0.7475 0.5153 0.043 Uiso 1 1 calc R . .
C31 C 0.6876(4) 0.7846(8) 0.1781(3) 0.0298(13) Uani 1 1 d . . .
H31A H 0.6311 0.7226 0.1447 0.036 Uiso 1 1 calc R . .
N5 N 0.6822(3) 0.4052(7) 0.1175(2) 0.0264(10) Uani 1 1 d . . .
C39 C 0.5158(4) 0.1901(9) 0.0351(3) 0.0363(14) Uani 1 1 d . . .
H39A H 0.5185 0.3154 0.0549 0.044 Uiso 1 1 calc R . .
C1 C 0.7566(4) 1.3903(9) 0.4983(3) 0.0356(14) Uani 1 1 d . . .
H1A H 0.8066 1.4425 0.5422 0.043 Uiso 1 1 calc R . .
C2 C 0.6735(4) 1.4918(9) 0.4577(3) 0.0353(14) Uani 1 1 d . . .
H2A H 0.6660 1.6139 0.4735 0.042 Uiso 1 1 calc R . .
C3 C 0.6028(4) 1.4073(9) 0.3936(3) 0.0317(13) Uani 1 1 d . . .
H3A H 0.5470 1.4755 0.3666 0.038 Uiso 1 1 calc R . .
N1 N 0.6082(3) 1.2327(7) 0.3668(2) 0.0296(11) Uani 1 1 d . . .
C5 C 0.6887(4) 1.1368(8) 0.4063(3) 0.0266(13) Uani 1 1 d . . .
C6 C 0.6929(3) 0.9467(8) 0.3749(3) 0.0239(12) Uani 1 1 d . . .
C7 C 0.6156(3) 0.8764(8) 0.3090(3) 0.0232(12) Uani 1 1 d . . .
H7A H 0.5616 0.9513 0.2839 0.028 Uiso 1 1 calc R . .
C8 C 0.6190(3) 0.6954(8) 0.2807(3) 0.0254(12) Uani 1 1 d . . .
C9 C 0.7001(3) 0.5860(8) 0.3201(3) 0.0258(12) Uani 1 1 d . . .
H9A H 0.7047 0.4621 0.3034 0.031 Uiso 1 1 calc R . .
C10 C 0.7753(3) 0.6676(9) 0.3862(3) 0.0250(12) Uani 1 1 d . . .
C11 C 0.8619(3) 0.5501(9) 0.4314(3) 0.0308(13) Uani 1 1 d . . .
N3 N 0.8640(3) 0.3718(7) 0.4063(2) 0.0302(11) Uani 1 1 d . . .
C13 C 0.9376(4) 0.2507(10) 0.4482(3) 0.0439(16) Uani 1 1 d . . .
H13A H 0.9390 0.1247 0.4307 0.053 Uiso 1 1 calc R . .
C14 C 1.0110(4) 0.3095(10) 0.5163(3) 0.0422(16) Uani 1 1 d . . .
H14A H 1.0607 0.2222 0.5450 0.051 Uiso 1 1 calc R . .
C15 C 1.0108(4) 0.4944(10) 0.5419(3) 0.0407(16) Uani 1 1 d . . .
H15A H 1.0610 0.5368 0.5874 0.049 Uiso 1 1 calc R . .
C16 C 0.5361(3) 0.6154(8) 0.2116(3) 0.0241(12) Uani 1 1 d . . .
C17 C 0.4767(3) 0.7524(9) 0.1555(3) 0.0286(13) Uani 1 1 d . . .
H17A H 0.4919 0.8903 0.1603 0.034 Uiso 1 1 calc R . .
C18 C 0.3963(4) 0.6828(9) 0.0938(3) 0.0295(13) Uani 1 1 d . . .
H18A H 0.3572 0.7757 0.0574 0.035 Uiso 1 1 calc R . .
C19 C 0.3712(3) 0.4787(8) 0.0838(3) 0.0241(12) Uani 1 1 d . . .
C20 C 0.4321(3) 0.3438(8) 0.1393(3) 0.0279(13) Uani 1 1 d . . .
H20A H 0.4173 0.2056 0.1339 0.034 Uiso 1 1 calc R . .
C21 C 0.5133(3) 0.4095(8) 0.2015(3) 0.0276(13) Uani 1 1 d . . .
H21A H 0.5532 0.3155 0.2372 0.033 Uiso 1 1 calc R . .
C22 C 0.1372(4) 0.4077(8) -0.0933(3) 0.0310(13) Uani 1 1 d . . .
C23 C 0.0443(4) 0.4829(10) -0.1215(3) 0.0486(18) Uani 1 1 d . . .
H23A H 0.0348 0.6184 -0.1407 0.073 Uiso 1 1 calc R . .
H23B H 0.0405 0.4858 -0.0832 0.073 Uiso 1 1 calc R . .
H23C H -0.0017 0.3927 -0.1587 0.073 Uiso 1 1 calc R . .
C24 C 0.1535(4) 0.4377(10) -0.1475(3) 0.0443(16) Uani 1 1 d . . .
H24A H 0.1383 0.5757 -0.1652 0.066 Uiso 1 1 calc R . .
H24B H 0.1158 0.3442 -0.1868 0.066 Uiso 1 1 calc R . .
H24C H 0.2167 0.4121 -0.1250 0.066 Uiso 1 1 calc R . .
C25 C 0.1599(4) 0.1887(9) -0.0621(3) 0.0351(14) Uani 1 1 d . . .
C26 C 0.1163(4) 0.1303(12) -0.0291(3) 0.059(2) Uani 1 1 d . . .
H26A H 0.1242 0.2391 0.0014 0.088 Uiso 1 1 calc R . .
H26B H 0.1445 0.0079 -0.0012 0.088 Uiso 1 1 calc R . .
H26C H 0.0522 0.1064 -0.0663 0.088 Uiso 1 1 calc R . .
C27 C 0.1481(4) 0.0236(9) -0.1125(3) 0.0498(18) Uani 1 1 d . . .
H27A H 0.1629 -0.1076 -0.0895 0.075 Uiso 1 1 calc R . .
H27B H 0.1881 0.0515 -0.1238 0.075 Uiso 1 1 calc R . .
H27C H 0.0858 0.0228 -0.1558 0.075 Uiso 1 1 calc R . .
C28 C 0.6934(4) 0.9654(9) 0.2103(3) 0.0325(14) Uani 1 1 d . . .
H28A H 0.6410 1.0284 0.1984 0.039 Uiso 1 1 calc R . .
C29 C 0.7785(4) 1.0518(8) 0.2605(3) 0.0299(13) Uani 1 1 d . . .
H29A H 0.7851 1.1722 0.2841 0.036 Uiso 1 1 calc R . .
C30 C 0.8532(4) 0.9536(9) 0.2744(3) 0.0359(14) Uani 1 1 d . . .
H30A H 0.9104 1.0135 0.3073 0.043 Uiso 1 1 calc R . .
N4 N 0.8486(3) 0.7770(7) 0.2435(2) 0.0311(11) Uani 1 1 d . . .
C32 C 0.7656(4) 0.6959(8) 0.1953(3) 0.0261(12) Uani 1 1 d . . .
C33 C 0.7639(3) 0.4997(9) 0.1631(3) 0.0274(12) Uani 1 1 d . . .
C34 C 0.8424(4) 0.4189(8) 0.1778(3) 0.0269(12) Uani 1 1 d . . .
H34A H 0.8976 0.4883 0.2087 0.032 Uiso 1 1 calc R . .
C35 C 0.8400(3) 0.2374(8) 0.1473(3) 0.0257(13) Uani 1 1 d . . .
C36 C 0.7561(4) 0.1405(8) 0.1005(3) 0.0286(13) Uani 1 1 d . . .
H36A H 0.7509 0.0197 0.0775 0.034 Uiso 1 1 calc R . .
C37 C 0.6798(3) 0.2278(9) 0.0885(3) 0.0289(13) Uani 1 1 d . . .
C38 C 0.5909(4) 0.1182(9) 0.0426(3) 0.0301(13) Uani 1 1 d . . .
N6 N 0.5895(3) -0.0562(9) 0.0131(3) 0.0406(13) Uani 1 1 d . . .
C40 C 0.5120(4) -0.1656(10) -0.0238(3) 0.0430(16) Uani 1 1 d . . .
H40A H 0.5105 -0.2882 -0.0444 0.052 Uiso 1 1 calc R . .
C41 C 0.4348(4) -0.1079(11) -0.0332(3) 0.0432(16) Uani 1 1 d . . .
H41A H 0.3823 -0.1885 -0.0596 0.052 Uiso 1 1 calc R . .
C42 C 0.4370(4) 0.0749(10) -0.0020(3) 0.0419(16) Uani 1 1 d . . .
H42A H 0.3866 0.1179 -0.0061 0.050 Uiso 1 1 calc R . .
C43 C 0.9247(3) 0.1497(8) 0.1630(3) 0.0239(12) Uani 1 1 d . . .
C44 C 0.9320(3) -0.0558(9) 0.1555(3) 0.0301(13) Uani 1 1 d . . .
H44A H 0.8833 -0.1420 0.1399 0.036 Uiso 1 1 calc R . .
C45 C 1.0105(3) -0.1370(9) 0.1705(3) 0.0284(13) Uani 1 1 d . . .
H45A H 1.0128 -0.2765 0.1640 0.034 Uiso 1 1 calc R . .
C46 C 1.0856(3) -0.0167(9) 0.1949(3) 0.0262(12) Uani 1 1 d . . .
C47 C 1.0767(4) 0.1930(8) 0.2025(3) 0.0315(13) Uani 1 1 d . . .
H47A H 1.1256 0.2799 0.2192 0.038 Uiso 1 1 calc R . .
C48 C 0.9976(3) 0.2740(9) 0.1861(3) 0.0301(13) Uani 1 1 d . . .
H48A H 0.9935 0.4141 0.1908 0.036 Uiso 1 1 calc R . .
C49 C 1.2814(4) -0.3410(9) 0.2402(3) 0.0347(14) Uani 1 1 d . . .
C50 C 1.2862(4) -0.5055(10) 0.1966(4) 0.0475(17) Uani 1 1 d . . .
H50A H 1.2651 -0.6337 0.2010 0.071 Uiso 1 1 calc R . .
H50B H 1.3483 -0.5198 0.2145 0.071 Uiso 1 1 calc R . .
H50C H 1.2482 -0.4657 0.1470 0.071 Uiso 1 1 calc R . .
C51 C 1.3258(4) -0.4241(11) 0.3146(3) 0.0504(18) Uani 1 1 d . . .
H51A H 1.3026 -0.5588 0.3108 0.076 Uiso 1 1 calc R . .
H51B H 1.3122 -0.3356 0.3389 0.076 Uiso 1 1 calc R . .
H51C H 1.3909 -0.4307 0.3412 0.076 Uiso 1 1 calc R . .
C52 C 1.3127(4) -0.1227(9) 0.2384(3) 0.0334(14) Uani 1 1 d . . .
C53 C 1.2950(4) -0.0753(10) 0.1690(4) 0.0452(16) Uani 1 1 d . . .
H53A H 1.3160 0.0606 0.1711 0.068 Uiso 1 1 calc R . .
H53B H 1.2305 -0.0845 0.1301 0.068 Uiso 1 1 calc R . .
H53C H 1.3271 -0.1719 0.1617 0.068 Uiso 1 1 calc R . .
C54 C 1.4103(4) -0.0755(11) 0.3025(4) 0.0543(19) Uani 1 1 d . . .
H54A H 1.4255 0.0610 0.2982 0.081 Uiso 1 1 calc R . .
H54B H 1.4506 -0.1712 0.3043 0.081 Uiso 1 1 calc R . .
H54C H 1.4169 -0.0863 0.3457 0.081 Uiso 1 1 calc R . .
B1 B 0.2783(4) 0.4031(10) 0.0164(3) 0.0271(15) Uani 1 1 d . . .
B2 B 1.1749(4) -0.1062(10) 0.2146(3) 0.0289(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 B1 1.360(7) . ?
O1 C22 1.466(6) . ?
O2 B1 1.364(7) . ?
O2 C25 1.474(6) . ?
O3 B2 1.370(7) . ?
O3 C49 1.464(6) . ?
O4 B2 1.366(7) . ?
O4 C52 1.458(6) . ?
C4 C5 1.373(7) . ?
C4 C1 1.385(8) . ?
C4 H4A 0.9300 . ?
N2 C10 1.326(7) . ?
N2 C6 1.342(6) . ?
C12 C11 1.385(7) . ?
C12 C15 1.391(8) . ?
C12 H12A 0.9300 . ?
C31 C28 1.376(8) . ?
C31 C32 1.374(7) . ?
C31 H31A 0.9300 . ?
N5 C37 1.336(7) . ?
N5 C33 1.351(6) . ?
C39 C42 1.376(8) . ?
C39 C38 1.383(7) . ?
C39 H39A 0.9300 . ?
C1 C2 1.385(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.365(7) . ?
C2 H2A 0.9300 . ?
C3 N1 1.341(7) . ?
C3 H3A 0.9300 . ?
N1 C5 1.332(6) . ?
C5 C6 1.477(7) . ?
C6 C7 1.390(7) . ?
C7 C8 1.381(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.385(7) . ?
C8 C16 1.484(7) . ?
C9 C10 1.407(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.481(7) . ?
C11 N3 1.323(7) . ?
N3 C13 1.342(7) . ?
C13 C14 1.373(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.353(9) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C21 1.386(7) . ?
C16 C17 1.403(7) . ?
C17 C18 1.367(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.383(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.393(7) . ?
C19 B1 1.537(8) . ?
C20 C21 1.371(7) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.502(8) . ?
C22 C24 1.515(8) . ?
C22 C25 1.544(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.492(8) . ?
C25 C27 1.524(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.380(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.378(8) . ?
C29 H29A 0.9300 . ?
C30 N4 1.342(7) . ?
C30 H30A 0.9300 . ?
N4 C32 1.335(7) . ?
C32 C33 1.484(7) . ?
C33 C34 1.385(7) . ?
C34 C35 1.376(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.387(7) . ?
C35 C43 1.497(7) . ?
C36 C37 1.392(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.485(7) . ?
C38 N6 1.331(7) . ?
N6 C40 1.340(7) . ?
C40 C41 1.371(8) . ?
C40 H40A 0.9300 . ?
C41 C42 1.393(9) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.372(7) . ?
C43 C48 1.373(7) . ?
C44 C45 1.381(7) . ?
C44 H44A 0.9300 . ?
C45 C46 1.383(7) . ?
C45 H45A 0.9300 . ?
C46 C47 1.406(7) . ?
C46 B2 1.540(8) . ?
C47 C48 1.379(7) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C51 1.512(8) . ?
C49 C50 1.536(8) . ?
C49 C52 1.552(8) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.502(8) . ?
C52 C54 1.510(8) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

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 C22 107.3(4) . . ?
B1 O2 C25 106.8(4) . . ?
B2 O3 C49 106.8(4) . . ?
B2 O4 C52 107.1(4) . . ?
C5 C4 C1 119.6(5) . . ?
C5 C4 H4A 120.2 . . ?
C1 C4 H4A 120.2 . . ?
C10 N2 C6 118.5(4) . . ?
C11 C12 C15 118.1(6) . . ?
C11 C12 H12A 120.9 . . ?
C15 C12 H12A 120.9 . . ?
C28 C31 C32 119.7(5) . . ?
C28 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C37 N5 C33 117.9(5) . . ?
C42 C39 C38 119.5(6) . . ?
C42 C39 H39A 120.3 . . ?
C38 C39 H39A 120.3 . . ?
C4 C1 C2 118.2(5) . . ?
C4 C1 H1A 120.9 . . ?
C2 C1 H1A 120.9 . . ?
C3 C2 C1 118.0(6) . . ?
C3 C2 H2A 121.0 . . ?
C1 C2 H2A 121.0 . . ?
N1 C3 C2 124.6(5) . . ?
N1 C3 H3A 117.7 . . ?
C2 C3 H3A 117.7 . . ?
C5 N1 C3 116.8(5) . . ?
N1 C5 C4 122.7(5) . . ?
N1 C5 C6 115.6(5) . . ?
C4 C5 C6 121.7(5) . . ?
N2 C6 C7 121.7(5) . . ?
N2 C6 C5 118.1(4) . . ?
C7 C6 C5 120.2(5) . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C9 118.4(5) . . ?
C7 C8 C16 120.6(5) . . ?
C9 C8 C16 121.0(5) . . ?
C8 C9 C10 118.1(5) . . ?
C8 C9 H9A 121.0 . . ?
C10 C9 H9A 121.0 . . ?
N2 C10 C9 123.2(5) . . ?
N2 C10 C11 117.1(5) . . ?
C9 C10 C11 119.6(5) . . ?
N3 C11 C12 122.2(5) . . ?
N3 C11 C10 117.1(5) . . ?
C12 C11 C10 120.6(5) . . ?
C11 N3 C13 119.3(5) . . ?
N3 C13 C14 121.2(6) . . ?
N3 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C12 119.1(6) . . ?
C14 C15 H15A 120.5 . . ?
C12 C15 H15A 120.5 . . ?
C21 C16 C17 118.6(5) . . ?
C21 C16 C8 122.0(5) . . ?
C17 C16 C8 119.4(5) . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 122.2(5) . . ?
C17 C18 H18A 118.9 . . ?
C19 C18 H18A 118.9 . . ?
C18 C19 C20 117.2(5) . . ?
C18 C19 B1 122.1(5) . . ?
C20 C19 B1 120.7(5) . . ?
C21 C20 C19 121.8(5) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C20 C21 C16 120.3(5) . . ?
C20 C21 H21A 119.8 . . ?
C16 C21 H21A 119.8 . . ?
O1 C22 C23 109.2(5) . . ?
O1 C22 C24 105.6(4) . . ?
C23 C22 C24 111.6(5) . . ?
O1 C22 C25 102.4(4) . . ?
C23 C22 C25 114.3(5) . . ?
C24 C22 C25 112.9(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C26 105.6(4) . . ?
O2 C25 C27 106.4(5) . . ?
C26 C25 C27 112.1(6) . . ?
O2 C25 C22 102.5(4) . . ?
C26 C25 C22 114.5(5) . . ?
C27 C25 C22 114.5(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 C29 118.8(5) . . ?
C31 C28 H28A 120.6 . . ?
C29 C28 H28A 120.6 . . ?
C30 C29 C28 117.8(5) . . ?
C30 C29 H29A 121.1 . . ?
C28 C29 H29A 121.1 . . ?
N4 C30 C29 124.0(5) . . ?
N4 C30 H30A 118.0 . . ?
C29 C30 H30A 118.0 . . ?
C32 N4 C30 117.1(5) . . ?
N4 C32 C31 122.6(5) . . ?
N4 C32 C33 115.1(5) . . ?
C31 C32 C33 122.3(5) . . ?
N5 C33 C34 121.2(5) . . ?
N5 C33 C32 117.3(5) . . ?
C34 C33 C32 121.5(5) . . ?
C35 C34 C33 121.0(5) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C34 C35 C36 117.7(5) . . ?
C34 C35 C43 121.2(5) . . ?
C36 C35 C43 121.1(5) . . ?
C35 C36 C37 118.6(5) . . ?
C35 C36 H36A 120.7 . . ?
C37 C36 H36A 120.7 . . ?
N5 C37 C36 123.4(5) . . ?
N5 C37 C38 117.4(5) . . ?
C36 C37 C38 119.2(5) . . ?
N6 C38 C39 122.7(5) . . ?
N6 C38 C37 116.4(5) . . ?
C39 C38 C37 120.8(5) . . ?
C38 N6 C40 117.3(5) . . ?
N6 C40 C41 124.1(6) . . ?
N6 C40 H40A 118.0 . . ?
C41 C40 H40A 118.0 . . ?
C40 C41 C42 118.1(6) . . ?
C40 C41 H41A 121.0 . . ?
C42 C41 H41A 121.0 . . ?
C39 C42 C41 118.4(6) . . ?
C39 C42 H42A 120.8 . . ?
C41 C42 H42A 120.8 . . ?
C44 C43 C48 118.4(5) . . ?
C44 C43 C35 121.3(5) . . ?
C48 C43 C35 120.4(5) . . ?
C43 C44 C45 121.3(5) . . ?
C43 C44 H44A 119.4 . . ?
C45 C44 H44A 119.4 . . ?
C46 C45 C44 121.9(5) . . ?
C46 C45 H45A 119.1 . . ?
C44 C45 H45A 119.1 . . ?
C45 C46 C47 115.8(5) . . ?
C45 C46 B2 122.5(5) . . ?
C47 C46 B2 121.6(5) . . ?
C48 C47 C46 122.1(5) . . ?
C48 C47 H47A 119.0 . . ?
C46 C47 H47A 119.0 . . ?
C43 C48 C47 120.6(5) . . ?
C43 C48 H48A 119.7 . . ?
C47 C48 H48A 119.7 . . ?
O3 C49 C51 106.4(5) . . ?
O3 C49 C50 107.5(5) . . ?
C51 C49 C50 108.7(5) . . ?
O3 C49 C52 102.3(4) . . ?
C51 C49 C52 114.9(5) . . ?
C50 C49 C52 116.2(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C52 C53 107.0(5) . . ?
O4 C52 C54 108.9(5) . . ?
C53 C52 C54 111.6(5) . . ?
O4 C52 C49 102.1(4) . . ?
C53 C52 C49 113.1(5) . . ?
C54 C52 C49 113.5(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 B1 O2 113.5(5) . . ?
O1 B1 C19 123.3(5) . . ?
O2 B1 C19 123.2(5) . . ?
O4 B2 O3 113.1(5) . . ?
O4 B2 C46 124.2(5) . . ?
O3 B2 C46 122.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.057
_exptl_crystal_recrystallization_method 'Vapour deposition'
