# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Yue Wang'
_publ_contact_author_address     
;
Key Laboratory for Supramolecular Structure and Materials of Ministry of
Educati
Jilin University
Changchun
130012
CHINA
;

_publ_contact_author_email       YUEWANG@JLU.EDU.CN

_publ_section_title              
;
Efficient Single-layer Electroluminescent Device Based
on a Bipolar Emitting Boron-containing Material
;
loop_
_publ_author_name
'Yue Wang'
'Cheng Huo'
'Wenjing Tian'
'Hongyu Zhang'
'Jingying Zhang'
;
Peng Zhang
;

data_z1
_database_code_depnum_ccdc_archive 'CCDC 285222'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H41 B N2 O2'
_chemical_formula_weight         628.59

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   P2(1)/c

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

_cell_length_a                   16.815(3)
_cell_length_b                   10.182(2)
_cell_length_c                   20.772(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.93(3)
_cell_angle_gamma                90.00
_cell_volume                     3503.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9301
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      27.305

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_process_details   
;
Higashi, T. (1995) Progrom for Absorption Correcttion.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7814
_diffrn_reflns_av_R_equivalents  0.089867
_diffrn_reflns_av_sigmaI/netI    0.3372
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8315
_reflns_number_gt                1555
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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       0
_refine_ls_number_reflns         7814
_refine_ls_number_parameters     415
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.3259
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.2501
_refine_ls_wR_factor_gt          0.1871
_refine_ls_goodness_of_fit_ref   0.775
_refine_ls_restrained_S_all      0.776
_refine_ls_shift/su_max          0.004
_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
C36 C 0.8328(3) 0.1114(6) 0.23878(19) 0.324(3) Uani 1 1 d DU . .
H36A H 0.8666 0.0656 0.2126 0.389 Uiso 1 1 calc R . .
H36B H 0.7840 0.0602 0.2378 0.389 Uiso 1 1 calc R . .
C37 C 0.8835(4) 0.1200(6) 0.3188(2) 0.385(3) Uani 1 1 d DU . .
H37A H 0.9312 0.1748 0.3217 0.462 Uiso 1 1 calc R . .
H37B H 0.8488 0.1558 0.3472 0.462 Uiso 1 1 calc R . .
C38 C 0.9077(4) -0.0262(6) 0.3383(3) 0.331(3) Uani 1 1 d U . .
H38A H 0.9491 -0.0575 0.3149 0.397 Uiso 1 1 calc R . .
H38B H 0.8611 -0.0838 0.3288 0.397 Uiso 1 1 calc R . .
C39 C 0.9422(4) -0.0200(7) 0.4184(3) 0.360(3) Uani 1 1 d U . .
H39A H 0.9841 0.0449 0.4272 0.540 Uiso 1 1 calc R . .
H39B H 0.9635 -0.1043 0.4333 0.540 Uiso 1 1 calc R . .
H39C H 0.8989 0.0030 0.4410 0.540 Uiso 1 1 calc R . .
B1 B 0.42606(14) 0.8279(2) 0.13738(11) 0.0514(8) Uani 1 1 d . . .
O1 O 0.41962(8) 0.94760(13) 0.17472(6) 0.0591(5) Uani 1 1 d . . .
O2 O 0.37834(8) 0.73070(13) 0.16412(6) 0.0627(5) Uani 1 1 d . . .
N1 N 0.38482(9) 0.85652(15) 0.06323(7) 0.0513(5) Uani 1 1 d . . .
N2 N 0.75693(10) 0.64195(17) 0.15439(9) 0.0745(7) Uani 1 1 d . . .
C1 C 0.44471(12) 1.0598(2) 0.15001(10) 0.0608(7) Uani 1 1 d . . .
C2 C 0.47663(14) 1.1611(2) 0.19098(11) 0.0765(9) Uani 1 1 d . . .
H2 H 0.4794 1.1515 0.2358 0.092 Uiso 1 1 calc R . .
C3 C 0.50320(15) 1.2706(2) 0.16839(12) 0.0948(10) Uani 1 1 d . . .
H3 H 0.5240 1.3366 0.1974 0.114 Uiso 1 1 calc R . .
C4 C 0.50063(14) 1.2884(2) 0.10293(13) 0.0917(10) Uani 1 1 d . . .
H4 H 0.5212 1.3651 0.0878 0.110 Uiso 1 1 calc R . .
C5 C 0.46788(13) 1.1939(2) 0.05931(12) 0.0748(8) Uani 1 1 d . . .
H5 H 0.4648 1.2077 0.0147 0.090 Uiso 1 1 calc R . .
C6 C 0.43898(12) 1.0762(2) 0.08202(10) 0.0602(7) Uani 1 1 d . . .
C7 C 0.39712(12) 0.9766(2) 0.03748(9) 0.0559(7) Uani 1 1 d . . .
C8 C 0.36845(13) 0.9997(2) -0.02772(10) 0.0697(8) Uani 1 1 d . . .
H8 H 0.3768 1.0806 -0.0462 0.084 Uiso 1 1 calc R . .
C9 C 0.32793(14) 0.9032(2) -0.06460(10) 0.0806(9) Uani 1 1 d . . .
H9 H 0.3106 0.9173 -0.1090 0.097 Uiso 1 1 calc R . .
C10 C 0.31205(13) 0.7851(2) -0.03756(10) 0.0693(8) Uani 1 1 d . . .
H10 H 0.2817 0.7214 -0.0628 0.083 Uiso 1 1 calc R . .
C11 C 0.34173(12) 0.7623(2) 0.02747(9) 0.0554(7) Uani 1 1 d . . .
C12 C 0.32798(12) 0.63939(19) 0.06069(10) 0.0562(7) Uani 1 1 d . . .
C13 C 0.29280(14) 0.5273(2) 0.02619(12) 0.0834(9) Uani 1 1 d . . .
H13 H 0.2786 0.5313 -0.0191 0.100 Uiso 1 1 calc R . .
C14 C 0.27924(17) 0.4139(2) 0.05779(13) 0.1059(11) Uani 1 1 d . . .
H14 H 0.2574 0.3410 0.0341 0.127 Uiso 1 1 calc R . .
C15 C 0.29788(16) 0.4081(2) 0.12400(13) 0.1038(11) Uani 1 1 d . . .
H15 H 0.2879 0.3315 0.1456 0.125 Uiso 1 1 calc R . .
C16 C 0.33153(13) 0.5151(2) 0.15940(12) 0.0805(9) Uani 1 1 d . . .
H16 H 0.3442 0.5103 0.2047 0.097 Uiso 1 1 calc R . .
C17 C 0.34632(12) 0.6284(2) 0.12785(10) 0.0586(7) Uani 1 1 d . . .
C18 C 0.51712(12) 0.78153(18) 0.13881(9) 0.0498(7) Uani 1 1 d . . .
C19 C 0.53709(12) 0.66875(19) 0.10718(9) 0.0587(7) Uani 1 1 d . . .
H19 H 0.4958 0.6225 0.0812 0.070 Uiso 1 1 calc R . .
C20 C 0.61518(13) 0.6220(2) 0.11237(11) 0.0689(8) Uani 1 1 d . . .
H20 H 0.6256 0.5462 0.0903 0.083 Uiso 1 1 calc R . .
C21 C 0.67697(12) 0.6881(2) 0.15019(10) 0.0596(7) Uani 1 1 d . . .
C22 C 0.66108(12) 0.8009(2) 0.18088(10) 0.0593(7) Uani 1 1 d . . .
H22 H 0.7029 0.8479 0.2057 0.071 Uiso 1 1 calc R . .
C23 C 0.58312(13) 0.8447(2) 0.17508(9) 0.0585(7) Uani 1 1 d . . .
H23 H 0.5739 0.9216 0.1968 0.070 Uiso 1 1 calc R . .
C24 C 0.77359(13) 0.5054(2) 0.17282(10) 0.0659(8) Uani 1 1 d . . .
C25 C 0.72827(14) 0.4358(2) 0.20945(10) 0.0752(8) Uani 1 1 d . . .
H25 H 0.6843 0.4757 0.2231 0.090 Uiso 1 1 calc R . .
C26 C 0.74658(15) 0.3092(2) 0.22624(12) 0.0853(9) Uani 1 1 d . . .
H26 H 0.7152 0.2633 0.2514 0.102 Uiso 1 1 calc R . .
C27 C 0.80946(17) 0.2500(2) 0.20693(12) 0.0907(10) Uani 1 1 d . . .
C28 C 0.85603(15) 0.3150(2) 0.16911(12) 0.0874(10) Uani 1 1 d . . .
H28 H 0.8993 0.2726 0.1555 0.105 Uiso 1 1 calc R . .
C29 C 0.83856(14) 0.4411(2) 0.15170(11) 0.0799(9) Uani 1 1 d . . .
H29 H 0.8696 0.4855 0.1257 0.096 Uiso 1 1 calc R . .
C30 C 0.82014(13) 0.7320(2) 0.15141(12) 0.0785(9) Uani 1 1 d . . .
C31 C 0.88792(18) 0.7341(3) 0.19852(17) 0.1366(14) Uani 1 1 d . . .
H31 H 0.8958 0.6706 0.2312 0.164 Uiso 1 1 calc R . .
C32 C 0.94560(19) 0.8336(3) 0.1969(2) 0.1780(18) Uani 1 1 d . . .
H32 H 0.9891 0.8416 0.2311 0.214 Uiso 1 1 calc R . .
C33 C 0.93784(18) 0.9186(3) 0.1452(2) 0.1548(16) Uani 1 1 d . . .
C34 C 0.87350(16) 0.9127(3) 0.09961(15) 0.1194(12) Uani 1 1 d . . .
H34 H 0.8683 0.9721 0.0651 0.143 Uiso 1 1 calc R . .
C35 C 0.81446(15) 0.8230(2) 0.10110(13) 0.0957(10) Uani 1 1 d . . .
H35 H 0.7695 0.8224 0.0680 0.115 Uiso 1 1 calc R . .
C41 C 1.0767(3) 0.9645(5) 0.1151(2) 0.229(2) Uiso 1 1 d . . .
H41A H 1.0614 0.9315 0.0709 0.275 Uiso 1 1 calc R . .
H41B H 1.1005 0.8932 0.1428 0.275 Uiso 1 1 calc R . .
C42 C 1.1410(3) 1.0855(5) 0.1168(2) 0.238(2) Uiso 1 1 d . . .
H42A H 1.1195 1.1537 0.0860 0.286 Uiso 1 1 calc R . .
H42B H 1.1534 1.1233 0.1602 0.286 Uiso 1 1 calc R . .
C43 C 1.2171(2) 1.0222(4) 0.09709(19) 0.1818(16) Uiso 1 1 d . . .
H43A H 1.2609 1.0258 0.1334 0.273 Uiso 1 1 calc R . .
H43B H 1.2317 1.0693 0.0608 0.273 Uiso 1 1 calc R . .
H43C H 1.2060 0.9323 0.0848 0.273 Uiso 1 1 calc R . .
C40 C 1.0039(3) 1.0176(4) 0.1395(2) 0.224(2) Uiso 1 1 d . . .
H40A H 0.9807 1.0873 0.1102 0.269 Uiso 1 1 calc R . .
H40B H 1.0216 1.0567 0.1821 0.269 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C36 0.326(4) 0.333(4) 0.314(4) -0.027(4) 0.059(3) 0.009(4)
C37 0.384(5) 0.379(5) 0.387(5) 0.006(4) 0.053(4) 0.008(4)
C38 0.329(4) 0.335(4) 0.337(4) 0.014(4) 0.079(3) -0.001(4)
C39 0.325(4) 0.395(5) 0.364(5) -0.018(4) 0.073(4) -0.008(4)
B1 0.0472(15) 0.0649(15) 0.0418(12) 0.0060(13) 0.0066(11) -0.0058(14)
O1 0.0678(9) 0.0621(8) 0.0478(8) -0.0063(7) 0.0114(7) 0.0046(8)
O2 0.0559(9) 0.0828(9) 0.0482(8) 0.0074(8) 0.0062(7) -0.0118(8)
N1 0.0418(10) 0.0724(11) 0.0371(9) 0.0000(9) -0.0003(8) -0.0024(9)
N2 0.0368(10) 0.0757(12) 0.1090(14) 0.0160(12) 0.0072(10) 0.0048(10)
C1 0.0525(14) 0.0670(13) 0.0620(13) -0.0090(12) 0.0072(11) 0.0144(12)
C2 0.0906(17) 0.0710(15) 0.0672(14) -0.0176(13) 0.0111(13) 0.0033(15)
C3 0.104(2) 0.0720(15) 0.113(2) -0.0154(16) 0.0310(16) -0.0007(16)
C4 0.0842(17) 0.0484(13) 0.146(2) -0.0007(16) 0.0287(16) -0.0141(14)
C5 0.0806(17) 0.0620(13) 0.0819(15) 0.0114(13) 0.0148(13) -0.0061(14)
C6 0.0454(13) 0.0685(13) 0.0674(13) -0.0061(13) 0.0121(11) 0.0084(12)
C7 0.0578(14) 0.0679(13) 0.0433(11) 0.0112(11) 0.0118(10) 0.0071(12)
C8 0.0696(16) 0.0757(15) 0.0623(14) 0.0065(13) 0.0071(12) -0.0075(14)
C9 0.0867(18) 0.1119(19) 0.0387(12) 0.0102(14) -0.0021(12) 0.0103(17)
C10 0.0676(16) 0.0810(16) 0.0512(13) 0.0001(13) -0.0124(12) 0.0009(14)
C11 0.0451(13) 0.0745(13) 0.0430(12) -0.0013(11) -0.0025(10) 0.0025(12)
C12 0.0441(13) 0.0657(13) 0.0561(12) -0.0084(12) 0.0013(10) -0.0047(12)
C13 0.0874(18) 0.0893(16) 0.0720(16) -0.0163(14) 0.0096(14) 0.0056(16)
C14 0.129(2) 0.0694(15) 0.113(2) 0.0015(17) 0.0020(19) -0.0299(17)
C15 0.119(2) 0.0743(16) 0.116(2) 0.0197(17) 0.0153(17) -0.0288(17)
C16 0.0747(17) 0.0921(17) 0.0736(16) 0.0128(14) 0.0093(13) -0.0132(15)
C17 0.0560(14) 0.0593(13) 0.0604(13) 0.0061(12) 0.0098(11) -0.0056(12)
C18 0.0580(13) 0.0475(11) 0.0416(11) 0.0065(10) 0.0022(10) -0.0023(11)
C19 0.0467(13) 0.0662(13) 0.0607(13) -0.0106(12) 0.0022(11) -0.0010(12)
C20 0.0513(14) 0.0714(14) 0.0812(15) -0.0137(13) 0.0035(12) 0.0015(13)
C21 0.0434(13) 0.0683(13) 0.0657(14) -0.0014(12) 0.0058(11) -0.0033(12)
C22 0.0396(13) 0.0741(14) 0.0603(13) -0.0052(12) -0.0021(11) -0.0087(12)
C23 0.0635(14) 0.0626(13) 0.0460(12) -0.0015(11) -0.0005(11) -0.0014(13)
C24 0.0483(14) 0.0881(16) 0.0548(13) -0.0064(13) -0.0094(11) 0.0161(13)
C25 0.0647(15) 0.0891(16) 0.0750(14) 0.0083(14) 0.0212(12) 0.0050(15)
C26 0.0796(18) 0.0788(16) 0.0958(18) 0.0144(15) 0.0104(14) 0.0099(15)
C27 0.103(2) 0.0758(16) 0.0829(17) 0.0128(15) -0.0136(16) 0.0119(17)
C28 0.0733(17) 0.0935(17) 0.0878(18) -0.0099(16) -0.0073(14) 0.0232(16)
C29 0.0550(15) 0.1044(18) 0.0779(16) -0.0030(16) 0.0047(12) 0.0030(16)
C30 0.0307(13) 0.0993(17) 0.0990(18) 0.0013(16) -0.0070(13) -0.0108(14)
C31 0.093(2) 0.120(2) 0.175(3) 0.047(2) -0.039(2) -0.027(2)
C32 0.079(2) 0.171(3) 0.256(4) 0.054(3) -0.050(3) -0.055(2)
C33 0.086(2) 0.117(2) 0.258(4) 0.024(3) 0.022(2) -0.0546(19)
C34 0.0690(19) 0.117(2) 0.166(3) 0.036(2) 0.0030(19) -0.0192(18)
C35 0.0678(17) 0.0983(18) 0.121(2) 0.0351(17) 0.0152(15) -0.0051(16)

_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
C36 C27 1.580(6) . ?
C36 C37 1.735(5) . ?
C37 C38 1.577(8) . ?
C38 C39 1.666(8) . ?
B1 O2 1.444(3) . ?
B1 O1 1.458(3) . ?
B1 C18 1.598(3) . ?
B1 N1 1.603(3) . ?
O1 C1 1.350(2) . ?
O2 C17 1.342(2) . ?
N1 C11 1.346(2) . ?
N1 C7 1.364(3) . ?
N2 C21 1.413(3) . ?
N2 C30 1.413(3) . ?
N2 C24 1.457(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.317(3) . ?
C3 C4 1.365(4) . ?
C4 C5 1.370(3) . ?
C5 C6 1.405(3) . ?
C6 C7 1.468(3) . ?
C7 C8 1.377(3) . ?
C8 C9 1.355(3) . ?
C9 C10 1.373(3) . ?
C10 C11 1.377(3) . ?
C11 C12 1.467(3) . ?
C12 C17 1.380(3) . ?
C12 C13 1.421(3) . ?
C13 C14 1.367(3) . ?
C14 C15 1.358(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.371(3) . ?
C18 C23 1.388(3) . ?
C18 C19 1.393(3) . ?
C19 C20 1.383(3) . ?
C20 C21 1.367(3) . ?
C21 C22 1.362(3) . ?
C22 C23 1.370(3) . ?
C24 C25 1.364(3) . ?
C24 C29 1.407(3) . ?
C25 C26 1.357(3) . ?
C26 C27 1.337(4) . ?
C27 C28 1.371(4) . ?
C28 C29 1.353(3) . ?
C30 C31 1.368(4) . ?
C30 C35 1.388(3) . ?
C31 C32 1.407(4) . ?
C32 C33 1.368(5) . ?
C33 C34 1.311(4) . ?
C33 C40 1.520(5) . ?
C34 C35 1.353(4) . ?
C41 C40 1.504(6) . ?
C41 C42 1.636(6) . ?
C42 C43 1.549(6) . ?

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
C27 C36 C37 113.7(4) . . ?
C38 C37 C36 105.1(4) . . ?
C37 C38 C39 104.5(5) . . ?
O2 B1 O1 105.73(17) . . ?
O2 B1 C18 112.59(17) . . ?
O1 B1 C18 113.33(17) . . ?
O2 B1 N1 108.47(16) . . ?
O1 B1 N1 107.45(16) . . ?
C18 B1 N1 109.03(17) . . ?
C1 O1 B1 116.62(16) . . ?
C17 O2 B1 120.78(16) . . ?
C11 N1 C7 121.72(15) . . ?
C11 N1 B1 120.23(16) . . ?
C7 N1 B1 118.01(15) . . ?
C21 N2 C30 119.77(18) . . ?
C21 N2 C24 118.15(17) . . ?
C30 N2 C24 121.26(17) . . ?
O1 C1 C2 120.67(18) . . ?
O1 C1 C6 120.66(18) . . ?
C2 C1 C6 118.7(2) . . ?
C3 C2 C1 122.1(2) . . ?
C2 C3 C4 120.9(2) . . ?
C3 C4 C5 120.4(2) . . ?
C4 C5 C6 120.0(2) . . ?
C5 C6 C1 118.03(19) . . ?
C5 C6 C7 122.26(19) . . ?
C1 C6 C7 119.48(19) . . ?
N1 C7 C8 119.19(18) . . ?
N1 C7 C6 117.43(16) . . ?
C8 C7 C6 123.36(19) . . ?
C9 C8 C7 119.2(2) . . ?
C8 C9 C10 121.20(19) . . ?
C9 C10 C11 119.1(2) . . ?
N1 C11 C10 119.43(19) . . ?
N1 C11 C12 117.53(16) . . ?
C10 C11 C12 123.04(19) . . ?
C17 C12 C13 116.48(19) . . ?
C17 C12 C11 121.22(18) . . ?
C13 C12 C11 122.26(18) . . ?
C14 C13 C12 121.7(2) . . ?
C15 C14 C13 119.6(2) . . ?
C14 C15 C16 120.5(2) . . ?
C17 C16 C15 120.1(2) . . ?
O2 C17 C16 118.24(18) . . ?
O2 C17 C12 120.18(18) . . ?
C16 C17 C12 121.58(19) . . ?
C23 C18 C19 113.79(18) . . ?
C23 C18 B1 123.17(18) . . ?
C19 C18 B1 122.91(17) . . ?
C20 C19 C18 123.35(19) . . ?
C21 C20 C19 119.5(2) . . ?
C22 C21 C20 119.54(19) . . ?
C22 C21 N2 120.86(18) . . ?
C20 C21 N2 119.52(19) . . ?
C21 C22 C23 119.71(18) . . ?
C22 C23 C18 124.05(19) . . ?
C25 C24 C29 118.1(2) . . ?
C25 C24 N2 122.8(2) . . ?
C29 C24 N2 119.1(2) . . ?
C26 C25 C24 120.9(2) . . ?
C27 C26 C25 120.5(2) . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 C36 115.4(3) . . ?
C28 C27 C36 123.1(3) . . ?
C29 C28 C27 119.5(2) . . ?
C28 C29 C24 120.2(2) . . ?
C31 C30 C35 118.0(2) . . ?
C31 C30 N2 121.3(2) . . ?
C35 C30 N2 120.8(2) . . ?
C30 C31 C32 119.2(3) . . ?
C33 C32 C31 120.1(3) . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 C40 119.8(3) . . ?
C32 C33 C40 120.6(3) . . ?
C33 C34 C35 122.1(3) . . ?
C34 C35 C30 120.8(2) . . ?
C40 C41 C42 107.2(4) . . ?
C43 C42 C41 104.8(3) . . ?
C41 C40 C33 115.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.053