# 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. 
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data_50910gc
_database_code_depnum_ccdc_archive 'CCDC 1429320'
_audit_update_record             
;
2015-10-03 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        tict1
_chemical_name_common            'para nitro phenyl subp'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H27 B N4 O3), 3(C6H6)'
_chemical_formula_sum            'C90 H72 B2 N8 O6'
_chemical_formula_weight         1383.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.124(3)
_cell_length_b                   15.235(4)
_cell_length_c                   17.465(3)
_cell_angle_alpha                87.755(16)
_cell_angle_beta                 69.970(12)
_cell_angle_gamma                89.95(2)
_cell_volume                     3527.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    2383
_cell_measurement_theta_min      25.2
_cell_measurement_theta_max      68.2

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             1452.0
_exptl_transmission_factor_min   0.965
_exptl_transmission_factor_max   0.994
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.648
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            45334
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         6.667
_diffrn_reflns_theta_max         68.103
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             12443
_reflns_number_gt                7919
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12443
_refine_ls_number_parameters     972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.1084
_refine_ls_wR_factor_ref         0.2952
_refine_ls_wR_factor_gt          0.2670
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
O5 O 0.91677(19) 0.67646(18) 0.07079(18) 0.0245(6) Uani 1 1 d . . . . .
N3 N 1.0545(2) 0.7042(2) 0.1255(2) 0.0186(7) Uani 1 1 d . . . . .
N4 N 0.8935(2) 0.7689(2) 0.1841(2) 0.0199(7) Uani 1 1 d . . . . .
N5 N 0.9144(2) 0.6167(2) 0.2062(2) 0.0216(7) Uani 1 1 d . . . . .
C17 C 1.2164(3) 0.6806(2) 0.1021(2) 0.0181(8) Uani 1 1 d . . . . .
H1 H 1.2785 0.6517 0.0941 0.022 Uiso 1 1 calc R U . . .
C18 C 1.0998(3) 0.7853(2) 0.1087(2) 0.0206(8) Uani 1 1 d . . . . .
C19 C 0.8173(3) 0.5211(3) 0.3002(3) 0.0259(9) Uani 1 1 d . . . . .
H2 H 0.7598 0.4933 0.3393 0.031 Uiso 1 1 calc R U . . .
N1 N 0.3415(3) 0.6626(3) 0.4788(3) 0.0362(9) Uani 1 1 d . . . . .
C21 C 0.6516(3) 0.6795(3) 0.3354(3) 0.0210(8) Uani 1 1 d . . . . .
C22 C 0.9356(3) 0.8514(2) 0.1722(2) 0.0193(8) Uani 1 1 d . . . . .
C23 C 0.7803(3) 0.8552(3) 0.2689(3) 0.0216(9) Uani 1 1 d . . . . .
H3 H 0.7202 0.8756 0.3081 0.026 Uiso 1 1 calc R U . . .
C24 C 0.8000(3) 0.7663(3) 0.2463(3) 0.0210(9) Uani 1 1 d . . . . .
C25 C 1.0814(3) 0.5574(2) 0.1685(3) 0.0209(9) Uani 1 1 d . . . . .
C26 C 0.7586(3) 0.6831(3) 0.2805(2) 0.0199(8) Uani 1 1 d . . . . .
C27 C 0.8205(3) 0.6075(3) 0.2634(3) 0.0224(9) Uani 1 1 d . . . . .
C28 C 1.1529(3) 0.4898(2) 0.1775(3) 0.0221(9) Uani 1 1 d . . . . .
C29 C 1.3013(3) 0.4028(3) 0.1179(3) 0.0272(10) Uani 1 1 d . . . . .
H4 H 1.3554 0.3864 0.0710 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6186(3) 0.6282(3) 0.4077(3) 0.0272(9) Uani 1 1 d . . . . .
H5 H 0.6663 0.5962 0.4245 0.033 Uiso 1 1 calc R U . . .
C31 C 1.0417(3) 0.8620(2) 0.1273(2) 0.0191(8) Uani 1 1 d . . . . .
C32 C 1.2062(3) 0.7685(3) 0.0893(2) 0.0201(8) Uani 1 1 d . . . . .
H6 H 1.2593 0.8110 0.0710 0.024 Uiso 1 1 calc R U . . .
C33 C 1.0847(3) 0.9512(3) 0.1155(2) 0.0206(8) Uani 1 1 d . . . . .
C34 C 1.2927(3) 0.3649(3) 0.1933(3) 0.0287(10) Uani 1 1 d . . . . .
C35 C 1.1199(3) 0.6391(3) 0.1292(3) 0.0220(9) Uani 1 1 d . . . . .
C36 C 1.1452(3) 0.4535(3) 0.2532(3) 0.0262(9) Uani 1 1 d . . . . .
H7 H 1.0920 0.4705 0.3003 0.031 Uiso 1 1 calc R U . . .
C37 C 0.4790(3) 0.7235(3) 0.3597(3) 0.0258(9) Uani 1 1 d . . . . .
H8 H 0.4309 0.7560 0.3438 0.031 Uiso 1 1 calc R U . . .
C38 C 1.0387(3) 1.0198(3) 0.0870(3) 0.0233(9) Uani 1 1 d . . . . .
H9 H 0.9818 1.0073 0.0718 0.028 Uiso 1 1 calc R U . . .
C39 C 0.9765(3) 0.5483(3) 0.2106(3) 0.0222(9) Uani 1 1 d . . . . .
C40 C 1.1721(3) 0.9713(3) 0.1338(3) 0.0242(9) Uani 1 1 d . . . . .
H10 H 1.2077 0.9258 0.1505 0.029 Uiso 1 1 calc R U . . .
O1 O 0.3157(3) 0.6093(3) 0.5354(3) 0.0631(12) Uani 1 1 d . . . . .
C42 C 0.8619(3) 0.9066(3) 0.2249(3) 0.0231(9) Uani 1 1 d . . . . .
H11 H 0.8684 0.9682 0.2287 0.028 Uiso 1 1 calc R U . . .
C43 C 0.5801(3) 0.7283(3) 0.3129(3) 0.0231(9) Uani 1 1 d . . . . .
H12 H 0.6016 0.7653 0.2649 0.028 Uiso 1 1 calc R U . . .
O2 O 0.2833(3) 0.7082(3) 0.4567(3) 0.0618(11) Uani 1 1 d . . . . .
C45 C 0.4491(3) 0.6703(3) 0.4300(3) 0.0265(9) Uani 1 1 d . . . . .
C46 C 1.2052(3) 1.0570(3) 0.1273(3) 0.0279(10) Uani 1 1 d . . . . .
H13 H 1.2635 1.0696 0.1405 0.034 Uiso 1 1 calc R U . . .
C47 C 0.9113(3) 0.4856(3) 0.2693(3) 0.0259(9) Uani 1 1 d . . . . .
H14 H 0.9304 0.4294 0.2840 0.031 Uiso 1 1 calc R U . . .
C48 C 1.1569(3) 1.1257(3) 0.1022(3) 0.0283(10) Uani 1 1 d . . . . .
C49 C 1.2324(3) 0.4643(3) 0.1093(3) 0.0241(9) Uani 1 1 d . . . . .
H15 H 1.2395 0.4890 0.0568 0.029 Uiso 1 1 calc R U . . .
C50 C 1.0733(3) 1.1051(3) 0.0802(3) 0.0269(9) Uani 1 1 d . . . . .
H16 H 1.0403 1.1504 0.0606 0.032 Uiso 1 1 calc R U . . .
C51 C 0.5174(3) 0.6230(3) 0.4555(3) 0.0275(9) Uani 1 1 d . . . . .
H17 H 0.4955 0.5878 0.5047 0.033 Uiso 1 1 calc R U . . .
C52 C 1.1883(4) 1.2192(3) 0.1030(3) 0.0375(12) Uani 1 1 d . . . . .
H18 H 1.1659 1.2382 0.1594 0.056 Uiso 1 1 calc R U . . .
H19 H 1.1578 1.2564 0.0710 0.056 Uiso 1 1 calc R U . . .
H20 H 1.2619 1.2244 0.0793 0.056 Uiso 1 1 calc R U . . .
C53 C 1.3660(4) 0.2956(3) 0.2017(3) 0.0390(12) Uani 1 1 d . . . . .
H21 H 1.4167 0.3227 0.2204 0.058 Uiso 1 1 calc R U . . .
H22 H 1.3993 0.2700 0.1487 0.058 Uiso 1 1 calc R U . . .
H23 H 1.3293 0.2494 0.2413 0.058 Uiso 1 1 calc R U . . .
C54 C 1.2151(3) 0.3918(3) 0.2609(3) 0.0282(10) Uani 1 1 d . . . . .
H24 H 1.2093 0.3680 0.3134 0.034 Uiso 1 1 calc R U . . .
C55 C 0.9582(3) 0.6063(3) 0.0222(3) 0.0343(11) Uani 1 1 d . . . . .
H25 H 1.0319 0.6106 0.0039 0.051 Uiso 1 1 calc R U . . .
H26 H 0.9364 0.6080 -0.0254 0.051 Uiso 1 1 calc R U . . .
H27 H 0.9356 0.5510 0.0537 0.051 Uiso 1 1 calc R U . . .
B1 B 0.9430(3) 0.6897(3) 0.1419(3) 0.0217(10) Uani 1 1 d . . . . .
O6 O 0.4183(2) 0.8663(2) 0.07188(18) 0.0288(7) Uani 1 1 d . . . . .
N6 N 0.5528(2) 0.8268(2) 0.1267(2) 0.0188(7) Uani 1 1 d . . . . .
N7 N 0.4137(2) 0.9077(2) 0.2074(2) 0.0198(7) Uani 1 1 d . . . . .
N8 N 0.3923(2) 0.7578(2) 0.1841(2) 0.0203(7) Uani 1 1 d . . . . .
C66 C 0.5988(3) 0.7472(2) 0.1106(2) 0.0202(8) Uani 1 1 d . . . . .
C67 C 0.7162(3) 0.8530(3) 0.1034(2) 0.0209(8) Uani 1 1 d . . . . .
H28 H 0.7781 0.8829 0.0950 0.025 Uiso 1 1 calc R U . . .
C68 C 0.1509(3) 0.8351(3) 0.3354(3) 0.0222(9) Uani 1 1 d . . . . .
C69 C 0.5798(3) 0.9705(3) 0.1694(3) 0.0213(9) Uani 1 1 d . . . . .
C70 C 0.2996(3) 0.7559(3) 0.2456(3) 0.0198(8) Uani 1 1 d . . . . .
C71 C 0.3196(3) 0.9126(3) 0.2647(3) 0.0219(9) Uani 1 1 d . . . . .
N2 N -0.1593(3) 0.8394(3) 0.4796(3) 0.0362(9) Uani 1 1 d . . . . .
C73 C 0.4340(3) 0.6767(2) 0.1725(3) 0.0213(9) Uani 1 1 d . . . . .
C74 C 0.2796(3) 0.6647(2) 0.2686(3) 0.0216(9) Uani 1 1 d . . . . .
H29 H 0.2194 0.6413 0.3080 0.026 Uiso 1 1 calc R U . . .
C75 C 0.5399(3) 0.6696(2) 0.1293(2) 0.0201(8) Uani 1 1 d . . . . .
C76 C 0.7062(3) 0.7662(2) 0.0919(2) 0.0186(8) Uani 1 1 d . . . . .
H30 H 0.7594 0.7253 0.0749 0.022 Uiso 1 1 calc R U . . .
C77 C 0.7033(3) 0.4744(3) 0.1299(3) 0.0278(9) Uani 1 1 d . . . . .
H31 H 0.7613 0.4609 0.1437 0.033 Uiso 1 1 calc R U . . .
C78 C 0.3168(3) 0.9955(3) 0.3009(3) 0.0253(9) Uani 1 1 d . . . . .
H32 H 0.2597 1.0201 0.3402 0.030 Uiso 1 1 calc R U . . .
C79 C 0.2564(3) 0.8356(3) 0.2803(3) 0.0219(9) Uani 1 1 d . . . . .
C80 C 0.5836(3) 0.5811(2) 0.1172(2) 0.0197(8) Uani 1 1 d . . . . .
C81 C 0.7948(3) 1.1598(3) 0.1896(3) 0.0295(10) Uani 1 1 d . . . . .
O3 O -0.2175(3) 0.7969(3) 0.4563(3) 0.0591(11) Uani 1 1 d . . . . .
C83 C 0.1185(3) 0.8794(3) 0.4077(3) 0.0248(9) Uani 1 1 d . . . . .
H33 H 0.1666 0.9094 0.4245 0.030 Uiso 1 1 calc R U . . .
C84 C 0.8031(3) 1.1274(3) 0.1150(3) 0.0263(9) Uani 1 1 d . . . . .
H34 H 0.8576 1.1465 0.0677 0.032 Uiso 1 1 calc R U . . .
C85 C 0.6192(3) 0.8920(2) 0.1298(3) 0.0207(8) Uani 1 1 d . . . . .
C86 C 0.5364(3) 0.5151(3) 0.0892(3) 0.0258(9) Uani 1 1 d . . . . .
H35 H 0.4793 0.5288 0.0743 0.031 Uiso 1 1 calc R U . . .
C87 C 0.0797(3) 0.7881(3) 0.3127(3) 0.0222(9) Uani 1 1 d . . . . .
H36 H 0.1013 0.7553 0.2647 0.027 Uiso 1 1 calc R U . . .
C88 C 0.4754(3) 0.9765(3) 0.2111(3) 0.0226(9) Uani 1 1 d . . . . .
C89 C 0.0175(3) 0.8806(3) 0.4559(3) 0.0265(9) Uani 1 1 d . . . . .
H37 H -0.0041 0.9115 0.5051 0.032 Uiso 1 1 calc R U . . .
O4 O -0.1850(3) 0.8858(3) 0.5374(3) 0.0594(11) Uani 1 1 d . . . . .
C91 C 0.6458(3) 1.0682(3) 0.2524(3) 0.0242(9) Uani 1 1 d . . . . .
H38 H 0.5926 1.0481 0.3000 0.029 Uiso 1 1 calc R U . . .
C92 C 0.4115(3) 1.0335(3) 0.2690(3) 0.0250(9) Uani 1 1 d . . . . .
H39 H 0.4309 1.0886 0.2831 0.030 Uiso 1 1 calc R U . . .
C93 C -0.0514(3) 0.8355(3) 0.4304(3) 0.0259(9) Uani 1 1 d . . . . .
C94 C 0.3599(3) 0.6168(3) 0.2255(3) 0.0237(9) Uani 1 1 d . . . . .
H40 H 0.3660 0.5549 0.2298 0.028 Uiso 1 1 calc R U . . .
C95 C 0.5721(3) 0.4300(3) 0.0830(3) 0.0275(9) Uani 1 1 d . . . . .
H41 H 0.5390 0.3860 0.0640 0.033 Uiso 1 1 calc R U . . .
C96 C -0.0221(3) 0.7892(3) 0.3599(3) 0.0247(9) Uani 1 1 d . . . . .
H42 H -0.0704 0.7586 0.3439 0.030 Uiso 1 1 calc R U . . .
C97 C 0.6527(3) 1.0370(3) 0.1768(3) 0.0217(9) Uani 1 1 d . . . . .
C98 C 0.6697(3) 0.5597(3) 0.1363(3) 0.0239(9) Uani 1 1 d . . . . .
H43 H 0.7046 0.6038 0.1535 0.029 Uiso 1 1 calc R U . . .
C99 C 0.7327(3) 1.0670(3) 0.1079(3) 0.0224(9) Uani 1 1 d . . . . .
H44 H 0.7391 1.0461 0.0559 0.027 Uiso 1 1 calc R U . . .
C100 C 0.6880(4) 0.3149(3) 0.1061(3) 0.0368(11) Uani 1 1 d . . . . .
H45 H 0.7613 0.3116 0.0807 0.055 Uiso 1 1 calc R U . . .
H46 H 0.6556 0.2798 0.0759 0.055 Uiso 1 1 calc R U . . .
H47 H 0.6677 0.2920 0.1627 0.055 Uiso 1 1 calc R U . . .
C101 C 0.6565(3) 0.4078(3) 0.1046(3) 0.0282(10) Uani 1 1 d . . . . .
C102 C 0.7161(3) 1.1283(3) 0.2585(3) 0.0273(9) Uani 1 1 d . . . . .
H48 H 0.7108 1.1486 0.3106 0.033 Uiso 1 1 calc R U . . .
B2 B 0.4430(3) 0.8412(3) 0.1427(3) 0.0212(10) Uani 1 1 d . . . . .
C104 C 0.8689(4) 1.2276(3) 0.1973(3) 0.0381(11) Uani 1 1 d . . . . .
H49 H 0.9210 1.1982 0.2139 0.057 Uiso 1 1 calc R U . . .
H50 H 0.8333 1.2693 0.2384 0.057 Uiso 1 1 calc R U . . .
H51 H 0.9004 1.2591 0.1447 0.057 Uiso 1 1 calc R U . . .
C119 C 0.8493(4) 0.1476(3) 0.4047(3) 0.0376(11) Uani 1 1 d . . . . .
H52 H 0.7793 0.1511 0.4347 0.045 Uiso 1 1 calc R U . . .
C120 C 0.9901(4) 0.0634(3) 0.3291(3) 0.0413(12) Uani 1 1 d . . . . .
H53 H 1.0170 0.0093 0.3064 0.050 Uiso 1 1 calc R U . . .
C121 C 1.0123(4) 0.2152(4) 0.3508(3) 0.0440(13) Uani 1 1 d . . . . .
H54 H 1.0552 0.2652 0.3430 0.053 Uiso 1 1 calc R U . . .
C122 C 0.9100(4) 0.2212(3) 0.3942(3) 0.0394(12) Uani 1 1 d . . . . .
H55 H 0.8821 0.2753 0.4162 0.047 Uiso 1 1 calc R U . . .
C123 C 0.8880(4) 0.0701(3) 0.3729(3) 0.0412(12) Uani 1 1 d . . . . .
H56 H 0.8450 0.0201 0.3807 0.049 Uiso 1 1 calc R U . . .
C124 C 1.0518(4) 0.1359(4) 0.3190(3) 0.0448(13) Uani 1 1 d . . . . .
H57 H 1.1220 0.1316 0.2900 0.054 Uiso 1 1 calc R U . . .
C131 C 0.3884(4) 0.4404(3) 0.3735(3) 0.0406(12) Uani 1 1 d . . . . .
H58 H 0.3452 0.4896 0.3807 0.049 Uiso 1 1 calc R U . . .
C132 C 0.3498(4) 0.3592(3) 0.4060(3) 0.0374(11) Uani 1 1 d . . . . .
H59 H 0.2799 0.3527 0.4360 0.045 Uiso 1 1 calc R U . . .
C133 C 0.4911(4) 0.4505(4) 0.3301(3) 0.0430(12) Uani 1 1 d . . . . .
H60 H 0.5185 0.5064 0.3073 0.052 Uiso 1 1 calc R U . . .
C134 C 0.4110(4) 0.2870(3) 0.3957(3) 0.0402(12) Uani 1 1 d . . . . .
H61 H 0.3833 0.2310 0.4178 0.048 Uiso 1 1 calc R U . . .
C135 C 0.5131(4) 0.2969(4) 0.3528(3) 0.0445(13) Uani 1 1 d . . . . .
H62 H 0.5562 0.2476 0.3455 0.053 Uiso 1 1 calc R U . . .
C136 C 0.5521(4) 0.3791(4) 0.3206(3) 0.0458(13) Uani 1 1 d . . . . .
H63 H 0.6223 0.3859 0.2914 0.055 Uiso 1 1 calc R U . . .
C137 C 0.9170(4) 0.4710(3) 0.4846(3) 0.0453(13) Uani 1 1 d . . . . .
H64 H 0.8593 0.4511 0.4737 0.054 Uiso 1 1 calc R U . . .
C140 C 0.4169(4) 0.0307(4) 0.4841(3) 0.0447(13) Uani 1 1 d . . . . .
H65 H 0.3601 0.0520 0.4721 0.054 Uiso 1 1 calc R U . . .
C138 C 0.9665(4) 0.4140(3) 0.5196(3) 0.0432(12) Uani 1 1 d . . . . .
H66 H 0.9433 0.3550 0.5332 0.052 Uiso 1 1 calc R U . . .
C141 C 0.4650(4) 0.0837(4) 0.5212(3) 0.0425(12) Uani 1 1 d . . . . .
H67 H 0.4405 0.1408 0.5366 0.051 Uiso 1 1 calc R U . . .
C142 C 0.4502(4) -0.0532(4) 0.4641(3) 0.0451(13) Uani 1 1 d . . . . .
H68 H 0.4149 -0.0902 0.4402 0.054 Uiso 1 1 calc R U . . .
C139 C 0.9491(4) 0.5567(3) 0.4650(3) 0.0441(12) Uani 1 1 d . . . . .
H69 H 0.9137 0.5956 0.4410 0.053 Uiso 1 1 calc R U . . .
C143 C 0.4635(6) 0.8354(6) 0.0018(6) 0.031(3) Uani 0.515(13) 1 d . . P A 1
H70 H 0.5361 0.8470 -0.0142 0.046 Uiso 0.515(13) 1 calc R U P A 1
H71 H 0.4379 0.8635 -0.0384 0.046 Uiso 0.515(13) 1 calc R U P A 1
H72 H 0.4512 0.7719 0.0044 0.046 Uiso 0.515(13) 1 calc R U P A 1
C144 C 0.4623(6) 0.9321(5) 0.0190(6) 0.026(3) Uani 0.485(13) 1 d . . P A 2
H73 H 0.4504 0.9876 0.0471 0.039 Uiso 0.485(13) 1 calc R U P A 2
H74 H 0.4338 0.9350 -0.0250 0.039 Uiso 0.485(13) 1 calc R U P A 2
H75 H 0.5350 0.9220 -0.0041 0.039 Uiso 0.485(13) 1 calc R U P A 2


_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
O5 C55 1.391(5) . ?
O5 B1 1.434(5) . ?
N3 C18 1.365(5) . ?
N3 C35 1.370(5) . ?
N3 B1 1.515(5) . ?
N4 C22 1.369(5) . ?
N4 C24 1.393(5) . ?
N4 B1 1.484(6) . ?
N5 C27 1.362(5) . ?
N5 C39 1.378(5) . ?
N5 B1 1.501(6) . ?
C17 C32 1.364(5) . ?
C17 C35 1.422(5) . ?
C17 H1 0.9500 . ?
C18 C31 1.410(6) . ?
C18 C32 1.448(5) . ?
C19 C47 1.371(6) . ?
C19 C27 1.436(6) . ?
C19 H2 0.9500 . ?
N1 O1 1.208(6) . ?
N1 O2 1.225(6) . ?
N1 C45 1.468(5) . ?
C21 C30 1.393(6) . ?
C21 C43 1.405(6) . ?
C21 C26 1.486(5) . ?
C22 C42 1.428(6) . ?
C22 C31 1.440(6) . ?
C23 C42 1.371(5) . ?
C23 C24 1.426(6) . ?
C23 H3 0.9500 . ?
C24 C26 1.417(5) . ?
C25 C35 1.411(5) . ?
C25 C39 1.415(6) . ?
C25 C28 1.483(5) . ?
C26 C27 1.424(6) . ?
C28 C36 1.382(6) . ?
C28 C49 1.396(6) . ?
C29 C34 1.384(7) . ?
C29 C49 1.391(6) . ?
C29 H4 0.9500 . ?
C30 C51 1.388(6) . ?
C30 H5 0.9500 . ?
C31 C33 1.467(5) . ?
C32 H6 0.9500 . ?
C33 C38 1.395(6) . ?
C33 C40 1.413(6) . ?
C34 C54 1.383(7) . ?
C34 C53 1.515(6) . ?
C36 C54 1.399(6) . ?
C36 H7 0.9500 . ?
C37 C43 1.382(6) . ?
C37 C45 1.382(6) . ?
C37 H8 0.9500 . ?
C38 C50 1.375(6) . ?
C38 H9 0.9500 . ?
C39 C47 1.446(6) . ?
C40 C46 1.374(6) . ?
C40 H10 0.9500 . ?
C42 H11 0.9500 . ?
C43 H12 0.9500 . ?
C45 C51 1.384(6) . ?
C46 C48 1.386(6) . ?
C46 H13 0.9500 . ?
C47 H14 0.9500 . ?
C48 C50 1.400(6) . ?
C48 C52 1.495(6) . ?
C49 H15 0.9500 . ?
C50 H16 0.9500 . ?
C51 H17 0.9500 . ?
C52 H18 0.9800 . ?
C52 H19 0.9800 . ?
C52 H20 0.9800 . ?
C53 H21 0.9800 . ?
C53 H22 0.9800 . ?
C53 H23 0.9800 . ?
C54 H24 0.9500 . ?
C55 H25 0.9800 . ?
C55 H26 0.9800 . ?
C55 H27 0.9800 . ?
O6 C143 1.279(10) . ?
O6 C144 1.333(8) . ?
O6 B2 1.434(5) . ?
N6 C66 1.369(5) . ?
N6 C85 1.381(5) . ?
N6 B2 1.496(5) . ?
N7 C71 1.366(5) . ?
N7 C88 1.382(5) . ?
N7 B2 1.498(6) . ?
N8 C73 1.361(5) . ?
N8 C70 1.380(5) . ?
N8 B2 1.491(5) . ?
C66 C75 1.407(5) . ?
C66 C76 1.465(5) . ?
C67 C76 1.358(6) . ?
C67 C85 1.425(5) . ?
C67 H28 0.9500 . ?
C68 C83 1.389(6) . ?
C68 C87 1.407(5) . ?
C68 C79 1.472(6) . ?
C69 C88 1.408(6) . ?
C69 C85 1.421(6) . ?
C69 C97 1.485(5) . ?
C70 C79 1.420(6) . ?
C70 C74 1.433(5) . ?
C71 C78 1.430(6) . ?
C71 C79 1.434(5) . ?
N2 O4 1.205(6) . ?
N2 O3 1.229(5) . ?
N2 C93 1.474(5) . ?
C73 C94 1.434(5) . ?
C73 C75 1.432(6) . ?
C74 C94 1.357(6) . ?
C74 H29 0.9500 . ?
C75 C80 1.476(6) . ?
C76 H30 0.9500 . ?
C77 C101 1.378(6) . ?
C77 C98 1.379(6) . ?
C77 H31 0.9500 . ?
C78 C92 1.378(6) . ?
C78 H32 0.9500 . ?
C80 C86 1.397(5) . ?
C80 C98 1.401(5) . ?
C81 C84 1.378(7) . ?
C81 C102 1.398(7) . ?
C81 C104 1.514(6) . ?
C83 C89 1.387(6) . ?
C83 H33 0.9500 . ?
C84 C99 1.395(5) . ?
C84 H34 0.9500 . ?
C86 C95 1.386(6) . ?
C86 H35 0.9500 . ?
C87 C96 1.391(6) . ?
C87 H36 0.9500 . ?
C88 C92 1.425(6) . ?
C89 C93 1.394(6) . ?
C89 H37 0.9500 . ?
C91 C102 1.385(6) . ?
C91 C97 1.392(6) . ?
C91 H38 0.9500 . ?
C92 H39 0.9500 . ?
C93 C96 1.380(6) . ?
C94 H40 0.9500 . ?
C95 C101 1.404(6) . ?
C95 H41 0.9500 . ?
C96 H42 0.9500 . ?
C97 C99 1.400(6) . ?
C98 H43 0.9500 . ?
C99 H44 0.9500 . ?
C100 C101 1.484(6) . ?
C100 H45 0.9800 . ?
C100 H46 0.9800 . ?
C100 H47 0.9800 . ?
C102 H48 0.9500 . ?
C104 H49 0.9800 . ?
C104 H50 0.9800 . ?
C104 H51 0.9800 . ?
C119 C123 1.358(7) . ?
C119 C122 1.381(7) . ?
C119 H52 0.9500 . ?
C120 C124 1.377(8) . ?
C120 C123 1.387(8) . ?
C120 H53 0.9500 . ?
C121 C124 1.385(8) . ?
C121 C122 1.388(8) . ?
C121 H54 0.9500 . ?
C122 H55 0.9500 . ?
C123 H56 0.9500 . ?
C124 H57 0.9500 . ?
C131 C132 1.372(7) . ?
C131 C133 1.394(8) . ?
C131 H58 0.9500 . ?
C132 C134 1.376(7) . ?
C132 H59 0.9500 . ?
C133 C136 1.367(8) . ?
C133 H60 0.9500 . ?
C134 C135 1.385(8) . ?
C134 H61 0.9500 . ?
C135 C136 1.387(8) . ?
C135 H62 0.9500 . ?
C136 H63 0.9500 . ?
C137 C138 1.365(8) . ?
C137 C139 1.373(7) . ?
C137 H64 0.9500 . ?
C140 C141 1.369(8) . ?
C140 C142 1.379(8) . ?
C140 H65 0.9500 . ?
C138 C139 1.388(7) 2_766 ?
C138 H66 0.9500 . ?
C141 C142 1.385(7) 2_656 ?
C141 H67 0.9500 . ?
C142 C141 1.385(7) 2_656 ?
C142 H68 0.9500 . ?
C139 C138 1.388(7) 2_766 ?
C139 H69 0.9500 . ?
C143 H70 0.9800 . ?
C143 H71 0.9800 . ?
C143 H72 0.9800 . ?
C144 H73 0.9800 . ?
C144 H74 0.9800 . ?
C144 H75 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C55 O5 B1 119.1(3) . . ?
C18 N3 C35 112.5(3) . . ?
C18 N3 B1 123.1(3) . . ?
C35 N3 B1 124.3(3) . . ?
C22 N4 C24 111.3(3) . . ?
C22 N4 B1 125.3(3) . . ?
C24 N4 B1 123.2(3) . . ?
C27 N5 C39 112.4(3) . . ?
C27 N5 B1 123.1(3) . . ?
C39 N5 B1 124.3(3) . . ?
C32 C17 C35 109.5(3) . . ?
C32 C17 H1 125.3 . . ?
C35 C17 H1 125.3 . . ?
N3 C18 C31 120.5(4) . . ?
N3 C18 C32 104.9(3) . . ?
C31 C18 C32 133.1(3) . . ?
C47 C19 C27 108.3(3) . . ?
C47 C19 H2 125.9 . . ?
C27 C19 H2 125.9 . . ?
O1 N1 O2 124.4(4) . . ?
O1 N1 C45 118.3(4) . . ?
O2 N1 C45 117.2(4) . . ?
C30 C21 C43 118.4(4) . . ?
C30 C21 C26 122.8(3) . . ?
C43 C21 C26 118.9(3) . . ?
N4 C22 C42 106.2(3) . . ?
N4 C22 C31 118.9(4) . . ?
C42 C22 C31 133.4(3) . . ?
C42 C23 C24 109.0(4) . . ?
C42 C23 H3 125.5 . . ?
C24 C23 H3 125.5 . . ?
N4 C24 C26 118.1(4) . . ?
N4 C24 C23 105.1(3) . . ?
C26 C24 C23 135.6(4) . . ?
C35 C25 C39 118.7(3) . . ?
C35 C25 C28 119.0(3) . . ?
C39 C25 C28 121.4(3) . . ?
C24 C26 C27 119.6(4) . . ?
C24 C26 C21 117.7(4) . . ?
C27 C26 C21 122.7(3) . . ?
N5 C27 C26 117.8(3) . . ?
N5 C27 C19 105.6(3) . . ?
C26 C27 C19 135.8(4) . . ?
C36 C28 C49 118.6(4) . . ?
C36 C28 C25 121.2(4) . . ?
C49 C28 C25 120.1(4) . . ?
C34 C29 C49 121.3(4) . . ?
C34 C29 H4 119.3 . . ?
C49 C29 H4 119.3 . . ?
C51 C30 C21 121.3(4) . . ?
C51 C30 H5 119.4 . . ?
C21 C30 H5 119.4 . . ?
C18 C31 C22 117.6(3) . . ?
C18 C31 C33 124.0(4) . . ?
C22 C31 C33 117.7(3) . . ?
C17 C32 C18 107.5(3) . . ?
C17 C32 H6 126.3 . . ?
C18 C32 H6 126.3 . . ?
C38 C33 C40 117.7(4) . . ?
C38 C33 C31 120.4(4) . . ?
C40 C33 C31 121.9(3) . . ?
C54 C34 C29 118.2(4) . . ?
C54 C34 C53 120.9(4) . . ?
C29 C34 C53 121.0(4) . . ?
N3 C35 C25 119.5(3) . . ?
N3 C35 C17 104.9(3) . . ?
C25 C35 C17 134.5(4) . . ?
C28 C36 C54 120.4(4) . . ?
C28 C36 H7 119.8 . . ?
C54 C36 H7 119.8 . . ?
C43 C37 C45 118.8(4) . . ?
C43 C37 H8 120.6 . . ?
C45 C37 H8 120.6 . . ?
C50 C38 C33 121.8(4) . . ?
C50 C38 H9 119.1 . . ?
C33 C38 H9 119.1 . . ?
N5 C39 C25 119.1(3) . . ?
N5 C39 C47 104.7(3) . . ?
C25 C39 C47 135.8(4) . . ?
C46 C40 C33 119.7(4) . . ?
C46 C40 H10 120.2 . . ?
C33 C40 H10 120.2 . . ?
C23 C42 C22 108.1(3) . . ?
C23 C42 H11 126.0 . . ?
C22 C42 H11 126.0 . . ?
C37 C43 C21 121.0(4) . . ?
C37 C43 H12 119.5 . . ?
C21 C43 H12 119.5 . . ?
C37 C45 C51 122.1(4) . . ?
C37 C45 N1 119.2(4) . . ?
C51 C45 N1 118.8(4) . . ?
C40 C46 C48 122.6(4) . . ?
C40 C46 H13 118.7 . . ?
C48 C46 H13 118.7 . . ?
C19 C47 C39 108.4(3) . . ?
C19 C47 H14 125.8 . . ?
C39 C47 H14 125.8 . . ?
C46 C48 C50 117.7(4) . . ?
C46 C48 C52 121.7(4) . . ?
C50 C48 C52 120.5(4) . . ?
C28 C49 C29 120.3(4) . . ?
C28 C49 H15 119.9 . . ?
C29 C49 H15 119.9 . . ?
C38 C50 C48 120.5(4) . . ?
C38 C50 H16 119.8 . . ?
C48 C50 H16 119.8 . . ?
C30 C51 C45 118.5(4) . . ?
C30 C51 H17 120.8 . . ?
C45 C51 H17 120.8 . . ?
C48 C52 H18 109.5 . . ?
C48 C52 H19 109.5 . . ?
H18 C52 H19 109.5 . . ?
C48 C52 H20 109.5 . . ?
H18 C52 H20 109.5 . . ?
H19 C52 H20 109.5 . . ?
C34 C53 H21 109.5 . . ?
C34 C53 H22 109.5 . . ?
H21 C53 H22 109.5 . . ?
C34 C53 H23 109.5 . . ?
H21 C53 H23 109.5 . . ?
H22 C53 H23 109.5 . . ?
C34 C54 C36 121.1(4) . . ?
C34 C54 H24 119.4 . . ?
C36 C54 H24 119.4 . . ?
O5 C55 H25 109.5 . . ?
O5 C55 H26 109.5 . . ?
H25 C55 H26 109.5 . . ?
O5 C55 H27 109.5 . . ?
H25 C55 H27 109.5 . . ?
H26 C55 H27 109.5 . . ?
O5 B1 N4 110.9(3) . . ?
O5 B1 N5 116.1(3) . . ?
N4 B1 N5 105.1(4) . . ?
O5 B1 N3 114.9(4) . . ?
N4 B1 N3 105.1(3) . . ?
N5 B1 N3 103.7(3) . . ?
C143 O6 B2 122.7(5) . . ?
C144 O6 B2 125.0(4) . . ?
C66 N6 C85 111.8(3) . . ?
C66 N6 B2 124.3(3) . . ?
C85 N6 B2 123.8(3) . . ?
C71 N7 C88 112.0(3) . . ?
C71 N7 B2 123.9(3) . . ?
C88 N7 B2 123.8(3) . . ?
C73 N8 C70 111.7(3) . . ?
C73 N8 B2 125.3(3) . . ?
C70 N8 B2 122.6(3) . . ?
N6 C66 C75 119.6(4) . . ?
N6 C66 C76 105.0(3) . . ?
C75 C66 C76 134.0(4) . . ?
C76 C67 C85 109.3(3) . . ?
C76 C67 H28 125.3 . . ?
C85 C67 H28 125.3 . . ?
C83 C68 C87 118.9(4) . . ?
C83 C68 C79 123.2(4) . . ?
C87 C68 C79 117.8(4) . . ?
C88 C69 C85 119.3(3) . . ?
C88 C69 C97 122.1(4) . . ?
C85 C69 C97 117.8(3) . . ?
N8 C70 C79 119.6(3) . . ?
N8 C70 C74 104.7(3) . . ?
C79 C70 C74 134.5(4) . . ?
N7 C71 C78 105.7(3) . . ?
N7 C71 C79 117.3(4) . . ?
C78 C71 C79 136.5(4) . . ?
O4 N2 O3 124.5(4) . . ?
O4 N2 C93 118.8(4) . . ?
O3 N2 C93 116.6(4) . . ?
N8 C73 C94 106.3(4) . . ?
N8 C73 C75 119.0(3) . . ?
C94 C73 C75 132.9(4) . . ?
C94 C74 C70 109.4(3) . . ?
C94 C74 H29 125.3 . . ?
C70 C74 H29 125.3 . . ?
C66 C75 C73 118.1(4) . . ?
C66 C75 C80 123.1(4) . . ?
C73 C75 C80 118.2(3) . . ?
C67 C76 C66 107.7(3) . . ?
C67 C76 H30 126.1 . . ?
C66 C76 H30 126.1 . . ?
C101 C77 C98 123.0(4) . . ?
C101 C77 H31 118.5 . . ?
C98 C77 H31 118.5 . . ?
C92 C78 C71 108.1(4) . . ?
C92 C78 H32 126.0 . . ?
C71 C78 H32 126.0 . . ?
C70 C79 C71 118.5(4) . . ?
C70 C79 C68 119.1(3) . . ?
C71 C79 C68 122.2(4) . . ?
C86 C80 C98 118.5(4) . . ?
C86 C80 C75 119.9(3) . . ?
C98 C80 C75 121.6(3) . . ?
C84 C81 C102 118.5(4) . . ?
C84 C81 C104 121.2(4) . . ?
C102 C81 C104 120.4(4) . . ?
C89 C83 C68 121.3(4) . . ?
C89 C83 H33 119.4 . . ?
C68 C83 H33 119.4 . . ?
C81 C84 C99 120.8(4) . . ?
C81 C84 H34 119.6 . . ?
C99 C84 H34 119.6 . . ?
N6 C85 C69 118.8(3) . . ?
N6 C85 C67 105.6(3) . . ?
C69 C85 C67 134.4(3) . . ?
C95 C86 C80 120.7(4) . . ?
C95 C86 H35 119.6 . . ?
C80 C86 H35 119.6 . . ?
C96 C87 C68 120.6(4) . . ?
C96 C87 H36 119.7 . . ?
C68 C87 H36 119.7 . . ?
N7 C88 C69 118.5(4) . . ?
N7 C88 C92 105.1(3) . . ?
C69 C88 C92 135.8(4) . . ?
C83 C89 C93 118.3(4) . . ?
C83 C89 H37 120.9 . . ?
C93 C89 H37 120.9 . . ?
C102 C91 C97 120.4(4) . . ?
C102 C91 H38 119.8 . . ?
C97 C91 H38 119.8 . . ?
C78 C92 C88 108.7(4) . . ?
C78 C92 H39 125.7 . . ?
C88 C92 H39 125.7 . . ?
C96 C93 C89 122.2(4) . . ?
C96 C93 N2 119.2(4) . . ?
C89 C93 N2 118.6(4) . . ?
C74 C94 C73 107.6(4) . . ?
C74 C94 H40 126.2 . . ?
C73 C94 H40 126.2 . . ?
C86 C95 C101 120.9(4) . . ?
C86 C95 H41 119.5 . . ?
C101 C95 H41 119.5 . . ?
C93 C96 C87 118.7(4) . . ?
C93 C96 H42 120.7 . . ?
C87 C96 H42 120.7 . . ?
C91 C97 C99 118.5(3) . . ?
C91 C97 C69 121.1(4) . . ?
C99 C97 C69 120.4(4) . . ?
C77 C98 C80 119.6(4) . . ?
C77 C98 H43 120.2 . . ?
C80 C98 H43 120.2 . . ?
C84 C99 C97 120.6(4) . . ?
C84 C99 H44 119.7 . . ?
C97 C99 H44 119.7 . . ?
C101 C100 H45 109.5 . . ?
C101 C100 H46 109.5 . . ?
H45 C100 H46 109.5 . . ?
C101 C100 H47 109.5 . . ?
H45 C100 H47 109.5 . . ?
H46 C100 H47 109.5 . . ?
C77 C101 C95 117.3(4) . . ?
C77 C101 C100 121.9(4) . . ?
C95 C101 C100 120.7(4) . . ?
C91 C102 C81 121.3(4) . . ?
C91 C102 H48 119.4 . . ?
C81 C102 H48 119.4 . . ?
O6 B2 N8 113.1(3) . . ?
O6 B2 N7 113.5(3) . . ?
N8 B2 N7 105.1(4) . . ?
O6 B2 N6 114.6(4) . . ?
N8 B2 N6 105.0(3) . . ?
N7 B2 N6 104.5(3) . . ?
C81 C104 H49 109.5 . . ?
C81 C104 H50 109.5 . . ?
H49 C104 H50 109.5 . . ?
C81 C104 H51 109.5 . . ?
H49 C104 H51 109.5 . . ?
H50 C104 H51 109.5 . . ?
C123 C119 C122 121.1(5) . . ?
C123 C119 H52 119.5 . . ?
C122 C119 H52 119.5 . . ?
C124 C120 C123 119.3(5) . . ?
C124 C120 H53 120.4 . . ?
C123 C120 H53 120.4 . . ?
C124 C121 C122 119.8(5) . . ?
C124 C121 H54 120.1 . . ?
C122 C121 H54 120.1 . . ?
C119 C122 C121 119.1(5) . . ?
C119 C122 H55 120.5 . . ?
C121 C122 H55 120.5 . . ?
C119 C123 C120 120.4(5) . . ?
C119 C123 H56 119.8 . . ?
C120 C123 H56 119.8 . . ?
C120 C124 C121 120.4(5) . . ?
C120 C124 H57 119.8 . . ?
C121 C124 H57 119.8 . . ?
C132 C131 C133 119.7(5) . . ?
C132 C131 H58 120.1 . . ?
C133 C131 H58 120.1 . . ?
C131 C132 C134 121.0(5) . . ?
C131 C132 H59 119.5 . . ?
C134 C132 H59 119.5 . . ?
C136 C133 C131 119.3(5) . . ?
C136 C133 H60 120.3 . . ?
C131 C133 H60 120.3 . . ?
C132 C134 C135 119.4(5) . . ?
C132 C134 H61 120.3 . . ?
C135 C134 H61 120.3 . . ?
C136 C135 C134 119.5(5) . . ?
C136 C135 H62 120.2 . . ?
C134 C135 H62 120.2 . . ?
C133 C136 C135 121.0(5) . . ?
C133 C136 H63 119.5 . . ?
C135 C136 H63 119.5 . . ?
C138 C137 C139 121.1(5) . . ?
C138 C137 H64 119.4 . . ?
C139 C137 H64 119.4 . . ?
C141 C140 C142 120.6(5) . . ?
C141 C140 H65 119.7 . . ?
C142 C140 H65 119.7 . . ?
C137 C138 C139 119.3(5) . 2_766 ?
C137 C138 H66 120.4 . . ?
C139 C138 H66 120.4 2_766 . ?
C140 C141 C142 119.3(5) . 2_656 ?
C140 C141 H67 120.4 . . ?
C142 C141 H67 120.4 2_656 . ?
C140 C142 C141 120.1(5) . 2_656 ?
C140 C142 H68 120.0 . . ?
C141 C142 H68 120.0 2_656 . ?
C137 C139 C138 119.6(5) . 2_766 ?
C137 C139 H69 120.2 . . ?
C138 C139 H69 120.2 2_766 . ?
O6 C143 H70 109.5 . . ?
O6 C143 H71 109.5 . . ?
H70 C143 H71 109.5 . . ?
O6 C143 H72 109.5 . . ?
H70 C143 H72 109.5 . . ?
H71 C143 H72 109.5 . . ?
O6 C144 H73 109.5 . . ?
O6 C144 H74 109.5 . . ?
H73 C144 H74 109.5 . . ?
O6 C144 H75 109.5 . . ?
H73 C144 H75 109.5 . . ?
H74 C144 H75 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C35 N3 C18 C31 -159.9(4) . . . . ?
B1 N3 C18 C31 17.4(6) . . . . ?
C35 N3 C18 C32 8.2(5) . . . . ?
B1 N3 C18 C32 -174.6(4) . . . . ?
C24 N4 C22 C42 -4.9(4) . . . . ?
B1 N4 C22 C42 180.0(4) . . . . ?
C24 N4 C22 C31 163.1(3) . . . . ?
B1 N4 C22 C31 -12.0(6) . . . . ?
C22 N4 C24 C26 -163.9(3) . . . . ?
B1 N4 C24 C26 11.3(5) . . . . ?
C22 N4 C24 C23 5.3(4) . . . . ?
B1 N4 C24 C23 -179.5(3) . . . . ?
C42 C23 C24 N4 -3.5(4) . . . . ?
C42 C23 C24 C26 162.8(4) . . . . ?
N4 C24 C26 C27 13.0(5) . . . . ?
C23 C24 C26 C27 -152.0(4) . . . . ?
N4 C24 C26 C21 -168.8(3) . . . . ?
C23 C24 C26 C21 26.2(6) . . . . ?
C30 C21 C26 C24 -137.9(4) . . . . ?
C43 C21 C26 C24 43.3(5) . . . . ?
C30 C21 C26 C27 40.2(6) . . . . ?
C43 C21 C26 C27 -138.6(4) . . . . ?
C39 N5 C27 C26 163.2(4) . . . . ?
B1 N5 C27 C26 -21.4(6) . . . . ?
C39 N5 C27 C19 -8.2(5) . . . . ?
B1 N5 C27 C19 167.2(4) . . . . ?
C24 C26 C27 N5 -8.1(5) . . . . ?
C21 C26 C27 N5 173.8(3) . . . . ?
C24 C26 C27 C19 160.0(4) . . . . ?
C21 C26 C27 C19 -18.1(7) . . . . ?
C47 C19 C27 N5 5.5(5) . . . . ?
C47 C19 C27 C26 -163.6(4) . . . . ?
C35 C25 C28 C36 123.9(4) . . . . ?
C39 C25 C28 C36 -44.7(5) . . . . ?
C35 C25 C28 C49 -53.3(5) . . . . ?
C39 C25 C28 C49 138.2(4) . . . . ?
C43 C21 C30 C51 1.9(6) . . . . ?
C26 C21 C30 C51 -176.9(4) . . . . ?
N3 C18 C31 C22 6.7(5) . . . . ?
C32 C18 C31 C22 -157.4(4) . . . . ?
N3 C18 C31 C33 176.4(3) . . . . ?
C32 C18 C31 C33 12.4(7) . . . . ?
N4 C22 C31 C18 -9.6(5) . . . . ?
C42 C22 C31 C18 154.5(4) . . . . ?
N4 C22 C31 C33 180.0(3) . . . . ?
C42 C22 C31 C33 -15.9(6) . . . . ?
C35 C17 C32 C18 0.1(5) . . . . ?
N3 C18 C32 C17 -4.8(4) . . . . ?
C31 C18 C32 C17 161.0(4) . . . . ?
C18 C31 C33 C38 141.0(4) . . . . ?
C22 C31 C33 C38 -49.2(5) . . . . ?
C18 C31 C33 C40 -40.2(6) . . . . ?
C22 C31 C33 C40 129.6(4) . . . . ?
C49 C29 C34 C54 -2.0(6) . . . . ?
C49 C29 C34 C53 177.9(4) . . . . ?
C18 N3 C35 C25 161.6(4) . . . . ?
B1 N3 C35 C25 -15.7(6) . . . . ?
C18 N3 C35 C17 -8.1(5) . . . . ?
B1 N3 C35 C17 174.7(4) . . . . ?
C39 C25 C35 N3 -6.7(6) . . . . ?
C28 C25 C35 N3 -175.6(4) . . . . ?
C39 C25 C35 C17 159.2(5) . . . . ?
C28 C25 C35 C17 -9.6(7) . . . . ?
C32 C17 C35 N3 4.7(5) . . . . ?
C32 C17 C35 C25 -162.7(5) . . . . ?
C49 C28 C36 C54 -0.7(6) . . . . ?
C25 C28 C36 C54 -177.9(3) . . . . ?
C40 C33 C38 C50 -3.1(6) . . . . ?
C31 C33 C38 C50 175.7(4) . . . . ?
C27 N5 C39 C25 -165.9(4) . . . . ?
B1 N5 C39 C25 18.7(6) . . . . ?
C27 N5 C39 C47 7.5(5) . . . . ?
B1 N5 C39 C47 -167.8(4) . . . . ?
C35 C25 C39 N5 5.4(6) . . . . ?
C28 C25 C39 N5 173.9(4) . . . . ?
C35 C25 C39 C47 -165.5(5) . . . . ?
C28 C25 C39 C47 3.1(8) . . . . ?
C38 C33 C40 C46 3.4(6) . . . . ?
C31 C33 C40 C46 -175.3(4) . . . . ?
C24 C23 C42 C22 0.7(4) . . . . ?
N4 C22 C42 C23 2.5(4) . . . . ?
C31 C22 C42 C23 -163.0(4) . . . . ?
C45 C37 C43 C21 0.9(6) . . . . ?
C30 C21 C43 C37 -2.3(6) . . . . ?
C26 C21 C43 C37 176.6(4) . . . . ?
C43 C37 C45 C51 0.9(7) . . . . ?
C43 C37 C45 N1 -178.2(4) . . . . ?
O1 N1 C45 C37 172.7(5) . . . . ?
O2 N1 C45 C37 -3.9(6) . . . . ?
O1 N1 C45 C51 -6.5(7) . . . . ?
O2 N1 C45 C51 176.9(5) . . . . ?
C33 C40 C46 C48 -0.8(7) . . . . ?
C27 C19 C47 C39 -1.1(5) . . . . ?
N5 C39 C47 C19 -3.7(5) . . . . ?
C25 C39 C47 C19 168.1(5) . . . . ?
C40 C46 C48 C50 -2.3(7) . . . . ?
C40 C46 C48 C52 174.1(4) . . . . ?
C36 C28 C49 C29 0.8(5) . . . . ?
C25 C28 C49 C29 178.1(3) . . . . ?
C34 C29 C49 C28 0.5(6) . . . . ?
C33 C38 C50 C48 0.0(7) . . . . ?
C46 C48 C50 C38 2.7(6) . . . . ?
C52 C48 C50 C38 -173.8(4) . . . . ?
C21 C30 C51 C45 -0.2(7) . . . . ?
C37 C45 C51 C30 -1.3(7) . . . . ?
N1 C45 C51 C30 177.8(4) . . . . ?
C29 C34 C54 C36 2.1(6) . . . . ?
C53 C34 C54 C36 -177.7(4) . . . . ?
C28 C36 C54 C34 -0.8(6) . . . . ?
C55 O5 B1 N4 178.4(3) . . . . ?
C55 O5 B1 N5 -61.7(5) . . . . ?
C55 O5 B1 N3 59.5(5) . . . . ?
C22 N4 B1 O5 -93.8(4) . . . . ?
C24 N4 B1 O5 91.6(4) . . . . ?
C22 N4 B1 N5 140.0(4) . . . . ?
C24 N4 B1 N5 -34.5(5) . . . . ?
C22 N4 B1 N3 30.9(5) . . . . ?
C24 N4 B1 N3 -143.7(3) . . . . ?
C27 N5 B1 O5 -82.8(5) . . . . ?
C39 N5 B1 O5 92.1(5) . . . . ?
C27 N5 B1 N4 40.1(5) . . . . ?
C39 N5 B1 N4 -145.0(4) . . . . ?
C27 N5 B1 N3 150.2(4) . . . . ?
C39 N5 B1 N3 -34.9(5) . . . . ?
C18 N3 B1 O5 88.7(5) . . . . ?
C35 N3 B1 O5 -94.3(5) . . . . ?
C18 N3 B1 N4 -33.4(5) . . . . ?
C35 N3 B1 N4 143.5(4) . . . . ?
C18 N3 B1 N5 -143.6(4) . . . . ?
C35 N3 B1 N5 33.4(5) . . . . ?
C85 N6 C66 C75 160.6(4) . . . . ?
B2 N6 C66 C75 -16.9(6) . . . . ?
C85 N6 C66 C76 -7.4(4) . . . . ?
B2 N6 C66 C76 175.1(4) . . . . ?
C73 N8 C70 C79 164.2(3) . . . . ?
B2 N8 C70 C79 -9.8(5) . . . . ?
C73 N8 C70 C74 -5.2(4) . . . . ?
B2 N8 C70 C74 -179.2(3) . . . . ?
C88 N7 C71 C78 7.3(4) . . . . ?
B2 N7 C71 C78 -166.6(4) . . . . ?
C88 N7 C71 C79 -165.7(3) . . . . ?
B2 N7 C71 C79 20.4(5) . . . . ?
C70 N8 C73 C94 4.9(4) . . . . ?
B2 N8 C73 C94 178.7(4) . . . . ?
C70 N8 C73 C75 -161.9(3) . . . . ?
B2 N8 C73 C75 11.9(6) . . . . ?
N8 C70 C74 C94 3.4(4) . . . . ?
C79 C70 C74 C94 -163.5(4) . . . . ?
N6 C66 C75 C73 -6.3(5) . . . . ?
C76 C66 C75 C73 157.6(4) . . . . ?
N6 C66 C75 C80 -177.3(3) . . . . ?
C76 C66 C75 C80 -13.4(7) . . . . ?
N8 C73 C75 C66 8.8(5) . . . . ?
C94 C73 C75 C66 -153.8(4) . . . . ?
N8 C73 C75 C80 -179.8(3) . . . . ?
C94 C73 C75 C80 17.6(7) . . . . ?
C85 C67 C76 C66 0.6(5) . . . . ?
N6 C66 C76 C67 4.0(4) . . . . ?
C75 C66 C76 C67 -161.5(4) . . . . ?
N7 C71 C78 C92 -4.9(5) . . . . ?
C79 C71 C78 C92 166.0(5) . . . . ?
N8 C70 C79 C71 -14.7(5) . . . . ?
C74 C70 C79 C71 150.8(4) . . . . ?
N8 C70 C79 C68 169.6(3) . . . . ?
C74 C70 C79 C68 -25.0(6) . . . . ?
N7 C71 C79 C70 9.6(5) . . . . ?
C78 C71 C79 C70 -160.6(5) . . . . ?
N7 C71 C79 C68 -174.8(3) . . . . ?
C78 C71 C79 C68 15.0(7) . . . . ?
C83 C68 C79 C70 137.0(4) . . . . ?
C87 C68 C79 C70 -43.8(5) . . . . ?
C83 C68 C79 C71 -38.6(6) . . . . ?
C87 C68 C79 C71 140.6(4) . . . . ?
C66 C75 C80 C86 -141.7(4) . . . . ?
C73 C75 C80 C86 47.2(5) . . . . ?
C66 C75 C80 C98 41.0(6) . . . . ?
C73 C75 C80 C98 -130.0(4) . . . . ?
C87 C68 C83 C89 -2.4(6) . . . . ?
C79 C68 C83 C89 176.8(4) . . . . ?
C102 C81 C84 C99 2.2(6) . . . . ?
C104 C81 C84 C99 -178.0(4) . . . . ?
C66 N6 C85 C69 -161.1(4) . . . . ?
B2 N6 C85 C69 16.4(6) . . . . ?
C66 N6 C85 C67 7.9(4) . . . . ?
B2 N6 C85 C67 -174.6(4) . . . . ?
C88 C69 C85 N6 6.2(6) . . . . ?
C97 C69 C85 N6 175.9(3) . . . . ?
C88 C69 C85 C67 -158.9(4) . . . . ?
C97 C69 C85 C67 10.9(7) . . . . ?
C76 C67 C85 N6 -5.0(4) . . . . ?
C76 C67 C85 C69 161.4(4) . . . . ?
C98 C80 C86 C95 2.0(6) . . . . ?
C75 C80 C86 C95 -175.3(4) . . . . ?
C83 C68 C87 C96 2.9(6) . . . . ?
C79 C68 C87 C96 -176.4(4) . . . . ?
C71 N7 C88 C69 165.9(4) . . . . ?
B2 N7 C88 C69 -20.2(5) . . . . ?
C71 N7 C88 C92 -6.7(4) . . . . ?
B2 N7 C88 C92 167.2(3) . . . . ?
C85 C69 C88 N7 -4.4(6) . . . . ?
C97 C69 C88 N7 -173.7(3) . . . . ?
C85 C69 C88 C92 165.3(4) . . . . ?
C97 C69 C88 C92 -3.9(7) . . . . ?
C68 C83 C89 C93 0.5(6) . . . . ?
C71 C78 C92 C88 0.9(5) . . . . ?
N7 C88 C92 C78 3.4(4) . . . . ?
C69 C88 C92 C78 -167.3(5) . . . . ?
C83 C89 C93 C96 0.9(6) . . . . ?
C83 C89 C93 N2 -177.6(4) . . . . ?
O4 N2 C93 C96 -173.9(4) . . . . ?
O3 N2 C93 C96 3.3(6) . . . . ?
O4 N2 C93 C89 4.6(6) . . . . ?
O3 N2 C93 C89 -178.2(4) . . . . ?
C70 C74 C94 C73 -0.6(4) . . . . ?
N8 C73 C94 C74 -2.5(4) . . . . ?
C75 C73 C94 C74 161.7(4) . . . . ?
C80 C86 C95 C101 -0.1(7) . . . . ?
C89 C93 C96 C87 -0.3(6) . . . . ?
N2 C93 C96 C87 178.1(4) . . . . ?
C68 C87 C96 C93 -1.6(6) . . . . ?
C102 C91 C97 C99 0.8(6) . . . . ?
C102 C91 C97 C69 178.1(4) . . . . ?
C88 C69 C97 C91 44.5(5) . . . . ?
C85 C69 C97 C91 -124.9(4) . . . . ?
C88 C69 C97 C99 -138.2(4) . . . . ?
C85 C69 C97 C99 52.4(5) . . . . ?
C101 C77 C98 C80 0.7(7) . . . . ?
C86 C80 C98 C77 -2.3(6) . . . . ?
C75 C80 C98 C77 175.0(4) . . . . ?
C81 C84 C99 C97 -0.9(6) . . . . ?
C91 C97 C99 C84 -0.6(6) . . . . ?
C69 C97 C99 C84 -178.0(4) . . . . ?
C98 C77 C101 C95 1.3(7) . . . . ?
C98 C77 C101 C100 -173.8(4) . . . . ?
C86 C95 C101 C77 -1.6(7) . . . . ?
C86 C95 C101 C100 173.6(4) . . . . ?
C97 C91 C102 C81 0.6(6) . . . . ?
C84 C81 C102 C91 -2.1(6) . . . . ?
C104 C81 C102 C91 178.1(4) . . . . ?
C143 O6 B2 N8 -83.4(6) . . . . ?
C144 O6 B2 N8 -171.8(6) . . . . ?
C143 O6 B2 N7 156.9(5) . . . . ?
C144 O6 B2 N7 68.6(7) . . . . ?
C143 O6 B2 N6 36.9(6) . . . . ?
C144 O6 B2 N6 -51.4(7) . . . . ?
C73 N8 B2 O6 96.0(4) . . . . ?
C70 N8 B2 O6 -90.8(5) . . . . ?
C73 N8 B2 N7 -139.6(4) . . . . ?
C70 N8 B2 N7 33.6(4) . . . . ?
C73 N8 B2 N6 -29.7(5) . . . . ?
C70 N8 B2 N6 143.5(3) . . . . ?
C71 N7 B2 O6 84.4(4) . . . . ?
C88 N7 B2 O6 -88.8(4) . . . . ?
C71 N7 B2 N8 -39.7(5) . . . . ?
C88 N7 B2 N8 147.0(3) . . . . ?
C71 N7 B2 N6 -150.0(3) . . . . ?
C88 N7 B2 N6 36.8(5) . . . . ?
C66 N6 B2 O6 -92.6(4) . . . . ?
C85 N6 B2 O6 90.1(5) . . . . ?
C66 N6 B2 N8 32.1(5) . . . . ?
C85 N6 B2 N8 -145.1(4) . . . . ?
C66 N6 B2 N7 142.5(3) . . . . ?
C85 N6 B2 N7 -34.7(5) . . . . ?
C123 C119 C122 C121 -0.5(7) . . . . ?
C124 C121 C122 C119 0.0(8) . . . . ?
C122 C119 C123 C120 0.2(7) . . . . ?
C124 C120 C123 C119 0.7(7) . . . . ?
C123 C120 C124 C121 -1.2(8) . . . . ?
C122 C121 C124 C120 0.9(8) . . . . ?
C133 C131 C132 C134 -0.6(7) . . . . ?
C132 C131 C133 C136 -0.2(8) . . . . ?
C131 C132 C134 C135 0.8(8) . . . . ?
C132 C134 C135 C136 -0.3(8) . . . . ?
C131 C133 C136 C135 0.6(8) . . . . ?
C134 C135 C136 C133 -0.4(8) . . . . ?
C139 C137 C138 C139 -0.3(10) . . . 2_766 ?
C142 C140 C141 C142 2.2(9) . . . 2_656 ?
C141 C140 C142 C141 -2.2(9) . . . 2_656 ?
C138 C137 C139 C138 0.3(10) . . . 2_766 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H2 O1 0.95 2.55 3.403(6) 149.4 2_666
C32 H6 O6 0.95 2.41 3.261(5) 149.7 1_655
C76 H30 O5 0.95 2.32 3.183(5) 150.4 .
C78 H32 O4 0.95 2.54 3.392(6) 149.9 2_576

_refine_diff_density_max         0.800
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.155



_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_preparation       Luminescent
