# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Shigehiro Yamaguchi'
'Kanako Ekawa'
'Kotaro Mishima'
'Atsushi Wakamiya'

_publ_contact_author_name        'Shigehiro Yamaguchi'
_publ_contact_author_address     
;
Department of Chemistry, Graduate School of Science
Nagoya University
Furo, Chikusa
Nagoya
464-8602
JAPAN
;

_publ_contact_author_email       YAMAGUCHI@CHEM.NAGOYA-U.AC.JP

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Kinetically stabilized dibenzoborole as an
electron-accepting building unit
;

data_compd9
_database_code_depnum_ccdc_archive 'CCDC 665414'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
3,7-Bis(bithienyl)-5-(2,4,6-tri-t-butylphenyl)
dibenzo[b,d]borole
;
_chemical_name_common            ?
_chemical_melting_point          408
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47.50 H47.50 B Cl N0.50 S4'
_chemical_formula_weight         799.86

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.353(2)
_cell_length_b                   13.047(2)
_cell_length_c                   18.255(4)
_cell_angle_alpha                69.849(6)
_cell_angle_beta                 87.420(8)
_cell_angle_gamma                81.615(7)
_cell_volume                     2068.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9372
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13893
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7146
_reflns_number_gt                5961
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_publication_material  ?

_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^)+(0.0733P)^2^+3.2364P] 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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7146
_refine_ls_number_parameters     508
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.071
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5434(4) 0.0607(3) 0.6940(2) 0.0200(7) Uani 1 1 d . . .
C1 C 0.6275(3) 0.0354(2) 0.62351(17) 0.0207(6) Uani 1 1 d . . .
C2 C 0.7482(3) -0.0391(2) 0.61987(17) 0.0217(6) Uani 1 1 d . . .
H1 H 0.7976 -0.0851 0.6665 0.026 Uiso 1 1 calc R . .
C3 C 0.7977(3) -0.0468(2) 0.54759(17) 0.0205(6) Uani 1 1 d . . .
C4 C 0.7226(3) 0.0227(2) 0.48000(17) 0.0209(6) Uani 1 1 d . . .
H2 H 0.7550 0.0185 0.4309 0.025 Uiso 1 1 calc R . .
C5 C 0.6029(3) 0.0973(2) 0.48247(17) 0.0196(6) Uani 1 1 d . . .
H3 H 0.5537 0.1436 0.4357 0.024 Uiso 1 1 calc R . .
C6 C 0.5556(3) 0.1038(2) 0.55379(17) 0.0198(6) Uani 1 1 d . . .
C7 C 0.4294(3) 0.1754(2) 0.57010(17) 0.0189(6) Uani 1 1 d . . .
C8 C 0.3349(3) 0.2554(2) 0.51765(17) 0.0219(6) Uani 1 1 d . . .
H4 H 0.3440 0.2683 0.4633 0.026 Uiso 1 1 calc R . .
C9 C 0.2266(3) 0.3168(2) 0.54546(17) 0.0229(7) Uani 1 1 d . . .
H5 H 0.1617 0.3722 0.5094 0.028 Uiso 1 1 calc R . .
C10 C 0.2104(3) 0.2994(2) 0.62499(17) 0.0202(6) Uani 1 1 d . . .
C11 C 0.3061(3) 0.2164(2) 0.67797(17) 0.0192(6) Uani 1 1 d . . .
H6 H 0.2958 0.2028 0.7324 0.023 Uiso 1 1 calc R . .
C12 C 0.4149(3) 0.1544(2) 0.65128(17) 0.0198(6) Uani 1 1 d . . .
S1 S 0.13137(8) 0.40486(6) 0.73209(4) 0.0233(2) Uani 1 1 d . . .
C13 C 0.0998(3) 0.3717(2) 0.65102(17) 0.0210(6) Uani 1 1 d . . .
C14 C -0.0283(3) 0.4285(2) 0.61623(18) 0.0238(7) Uani 1 1 d . . .
H7 H -0.0653 0.4214 0.5709 0.029 Uiso 1 1 calc R . .
C15 C -0.0997(3) 0.4986(3) 0.65431(18) 0.0260(7) Uani 1 1 d . . .
H8 H -0.1903 0.5427 0.6375 0.031 Uiso 1 1 calc R . .
C16 C -0.0261(3) 0.4972(2) 0.71803(18) 0.0238(7) Uani 1 1 d . . .
C17 C -0.0570(3) 0.5666(3) 0.76556(18) 0.0258(7) Uani 1 1 d . . .
S2 S -0.22068(9) 0.65054(7) 0.75738(5) 0.0346(2) Uani 1 1 d . . .
C18 C -0.1647(4) 0.7114(3) 0.8183(2) 0.0393(9) Uani 1 1 d . . .
H9 H -0.2228 0.7678 0.8323 0.047 Uiso 1 1 calc R . .
C19 C -0.0278(4) 0.6697(3) 0.8443(2) 0.0390(9) Uani 1 1 d . . .
H10 H 0.0206 0.6939 0.8787 0.047 Uiso 1 1 calc R . .
C20 C 0.0367(4) 0.5857(3) 0.81482(19) 0.0298(7) Uani 1 1 d . . .
H11 H 0.1318 0.5476 0.8274 0.036 Uiso 1 1 calc R . .
C21 C 0.9244(3) -0.1233(2) 0.54102(18) 0.0221(6) Uani 1 1 d . . .
S3 S 1.03206(8) -0.20426(6) 0.62093(4) 0.0243(2) Uani 1 1 d . . .
C22 C 1.1442(3) -0.2662(2) 0.56541(18) 0.0231(7) Uani 1 1 d . A .
C23 C 1.0991(3) -0.2243(3) 0.48894(19) 0.0262(7) Uani 1 1 d . . .
H12 H 1.1466 -0.2473 0.4490 0.031 Uiso 1 1 calc R . .
C24 C 0.9765(3) -0.1447(3) 0.47543(18) 0.0241(7) Uani 1 1 d . . .
H13 H 0.9331 -0.1086 0.4254 0.029 Uiso 1 1 calc R . .
C25 C 1.2670(3) -0.3483(3) 0.59862(18) 0.0259(7) Uani 1 1 d D . .
C26A C 1.3383(17) -0.3743(14) 0.6672(8) 0.042(3) Uani 0.73 1 d PD A 1
H51 H 1.3108 -0.3386 0.7041 0.050 Uiso 0.73 1 calc PR A 1
C27 C 1.4602(4) -0.4613(3) 0.6793(2) 0.0427(9) Uani 1 1 d D . .
H49 H 1.5238 -0.4880 0.7230 0.051 Uiso 1 1 calc R A 1
C28 C 1.4685(4) -0.4979(3) 0.6184(2) 0.0430(10) Uani 1 1 d D A .
H50 H 1.5378 -0.5574 0.6156 0.052 Uiso 1 1 calc R B 1
S4A S 1.34561(15) -0.42930(11) 0.54798(12) 0.0296(3) Uani 0.73 1 d PD A 1
C29 C 0.5842(3) 0.0054(2) 0.78372(17) 0.0189(6) Uani 1 1 d . . .
C30 C 0.6920(3) 0.0430(2) 0.81608(17) 0.0213(6) Uani 1 1 d . . .
C31 C 0.7384(3) -0.0161(3) 0.89305(18) 0.0251(7) Uani 1 1 d . . .
H17 H 0.8152 0.0072 0.9129 0.030 Uiso 1 1 calc R . .
C32 C 0.6789(3) -0.1059(3) 0.94145(17) 0.0235(7) Uani 1 1 d . . .
C33 C 0.5671(3) -0.1373(2) 0.91022(17) 0.0229(7) Uani 1 1 d . . .
H18 H 0.5203 -0.1964 0.9432 0.027 Uiso 1 1 calc R . .
C34 C 0.5197(3) -0.0870(2) 0.83316(17) 0.0199(6) Uani 1 1 d . . .
C35 C 0.7705(3) 0.1425(3) 0.77269(18) 0.0249(7) Uani 1 1 d . . .
C36 C 0.6862(4) 0.2269(3) 0.70276(19) 0.0267(7) Uani 1 1 d . . .
H19 H 0.7370 0.2914 0.6814 0.040 Uiso 1 1 calc R . .
H20 H 0.5893 0.2496 0.7194 0.040 Uiso 1 1 calc R . .
H21 H 0.6783 0.1938 0.6626 0.040 Uiso 1 1 calc R . .
C37 C 0.7945(5) 0.2085(3) 0.8260(2) 0.0429(9) Uani 1 1 d . . .
H22 H 0.8373 0.2745 0.7956 0.064 Uiso 1 1 calc R . .
H23 H 0.8598 0.1624 0.8689 0.064 Uiso 1 1 calc R . .
H24 H 0.7016 0.2304 0.8473 0.064 Uiso 1 1 calc R . .
C38 C 0.9174(4) 0.1015(3) 0.7443(2) 0.0446(10) Uani 1 1 d . . .
H25 H 0.9026 0.0623 0.7088 0.067 Uiso 1 1 calc R . .
H26 H 0.9755 0.0515 0.7892 0.067 Uiso 1 1 calc R . .
H27 H 0.9680 0.1646 0.7169 0.067 Uiso 1 1 calc R . .
C39 C 0.7288(4) -0.1699(3) 1.02572(18) 0.0296(7) Uani 1 1 d . . .
C40 C 0.8557(5) -0.1249(4) 1.0487(2) 0.0480(10) Uani 1 1 d . . .
H28 H 0.9364 -0.1278 1.0130 0.072 Uiso 1 1 calc R . .
H29 H 0.8864 -0.1698 1.1022 0.072 Uiso 1 1 calc R . .
H30 H 0.8255 -0.0484 1.0456 0.072 Uiso 1 1 calc R . .
C41 C 0.6051(4) -0.1637(3) 1.0817(2) 0.0407(9) Uani 1 1 d . . .
H31 H 0.6365 -0.2082 1.1351 0.061 Uiso 1 1 calc R . .
H32 H 0.5227 -0.1921 1.0678 0.061 Uiso 1 1 calc R . .
H33 H 0.5764 -0.0869 1.0782 0.061 Uiso 1 1 calc R . .
C42 C 0.7787(5) -0.2908(3) 1.0344(2) 0.0483(11) Uani 1 1 d . . .
H34 H 0.8589 -0.2951 0.9987 0.072 Uiso 1 1 calc R . .
H35 H 0.6982 -0.3225 1.0220 0.072 Uiso 1 1 calc R . .
H36 H 0.8108 -0.3321 1.0883 0.072 Uiso 1 1 calc R . .
C43 C 0.3948(3) -0.1332(3) 0.80807(18) 0.0248(7) Uani 1 1 d . . .
C44 C 0.4001(5) -0.1194(3) 0.7214(2) 0.0488(11) Uani 1 1 d . . .
H37 H 0.3209 -0.1522 0.7088 0.073 Uiso 1 1 calc R . .
H38 H 0.4927 -0.1564 0.7097 0.073 Uiso 1 1 calc R . .
H39 H 0.3900 -0.0408 0.6901 0.073 Uiso 1 1 calc R . .
C45 C 0.2539(4) -0.0740(4) 0.8258(3) 0.0613(14) Uani 1 1 d . . .
H40 H 0.2453 -0.0905 0.8823 0.092 Uiso 1 1 calc R . .
H41 H 0.1733 -0.0986 0.8069 0.092 Uiso 1 1 calc R . .
H42 H 0.2515 0.0057 0.7997 0.092 Uiso 1 1 calc R . .
C46 C 0.3986(4) -0.2573(3) 0.8507(2) 0.0337(8) Uani 1 1 d . . .
H43 H 0.3851 -0.2717 0.9067 0.051 Uiso 1 1 calc R . .
H44 H 0.4922 -0.2961 0.8420 0.051 Uiso 1 1 calc R . .
H45 H 0.3211 -0.2836 0.8307 0.051 Uiso 1 1 calc R . .
C47A C 0.6998(9) 0.4670(7) 0.9555(5) 0.045(2) Uiso 0.50 1 d P C 3
H53 H 0.6722 0.4675 1.0084 0.054 Uiso 0.50 1 calc PR C 3
H54 H 0.7313 0.5387 0.9247 0.054 Uiso 0.50 1 calc PR C 3
Cl1 Cl 0.5524(3) 0.4411(3) 0.90831(17) 0.0547(9) Uiso 0.50 1 d P C 3
Cl2 Cl 0.8405(3) 0.3548(2) 0.96045(14) 0.0568(6) Uiso 0.50 1 d P C 3
S4B S 1.3538(12) -0.3704(9) 0.6828(5) 0.0334(14) Uani 0.27 1 d PD A 2
C26B C 1.3446(18) -0.4292(15) 0.5714(10) 0.047(9) Uiso 0.27 1 d PD A 2
H52 H 1.3176 -0.4385 0.5248 0.057 Uiso 0.27 1 calc PR A 2
N1 N 0.8057(13) 0.4207(12) 0.9595(8) 0.114(4) Uiso 0.50 1 d PD D 4
C47B C 0.6822(12) 0.4329(19) 0.9367(13) 0.150(8) Uiso 0.50 1 d PD D 4
C48B C 0.5270(8) 0.4494(6) 0.9223(5) 0.0194(19) Uiso 0.50 1 d PD D 4
H55 H 0.4833 0.3893 0.9606 0.029 Uiso 0.50 1 calc PR D 4
H56 H 0.5095 0.4503 0.8696 0.029 Uiso 0.50 1 calc PR D 4
H57 H 0.4839 0.5199 0.9272 0.029 Uiso 0.50 1 calc PR D 4

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
B1 0.0204(17) 0.0170(16) 0.0222(17) -0.0069(13) -0.0018(14) -0.0002(13)
C1 0.0240(16) 0.0173(14) 0.0184(15) -0.0048(12) 0.0005(12) 0.0011(12)
C2 0.0255(16) 0.0210(15) 0.0165(15) -0.0053(12) -0.0027(12) 0.0010(12)
C3 0.0228(16) 0.0171(14) 0.0231(15) -0.0090(12) 0.0027(12) -0.0030(12)
C4 0.0244(16) 0.0224(15) 0.0173(15) -0.0081(12) 0.0013(12) -0.0050(12)
C5 0.0240(16) 0.0179(14) 0.0167(14) -0.0053(12) -0.0025(12) -0.0030(12)
C6 0.0242(16) 0.0154(14) 0.0204(15) -0.0068(12) 0.0003(12) -0.0028(12)
C7 0.0215(15) 0.0182(14) 0.0183(15) -0.0075(12) -0.0014(12) -0.0035(12)
C8 0.0275(17) 0.0206(15) 0.0176(15) -0.0070(12) -0.0020(12) -0.0014(12)
C9 0.0256(16) 0.0194(15) 0.0209(16) -0.0046(12) -0.0058(12) 0.0023(12)
C10 0.0208(15) 0.0169(14) 0.0230(15) -0.0069(12) -0.0008(12) -0.0031(12)
C11 0.0216(15) 0.0188(14) 0.0163(14) -0.0051(12) -0.0008(12) -0.0019(12)
C12 0.0215(15) 0.0179(14) 0.0191(15) -0.0049(12) -0.0022(12) -0.0021(12)
S1 0.0244(4) 0.0224(4) 0.0220(4) -0.0088(3) -0.0028(3) 0.0043(3)
C13 0.0250(16) 0.0158(14) 0.0210(15) -0.0051(12) -0.0037(12) -0.0005(12)
C14 0.0229(16) 0.0220(15) 0.0247(16) -0.0070(13) -0.0041(13) 0.0016(12)
C15 0.0219(16) 0.0246(16) 0.0264(17) -0.0047(13) -0.0043(13) 0.0039(13)
C16 0.0245(16) 0.0199(15) 0.0234(16) -0.0046(13) 0.0023(13) 0.0007(12)
C17 0.0276(17) 0.0235(16) 0.0217(16) -0.0042(13) 0.0061(13) 0.0006(13)
S2 0.0306(5) 0.0330(5) 0.0399(5) -0.0158(4) 0.0076(4) 0.0029(4)
C18 0.046(2) 0.035(2) 0.040(2) -0.0202(17) 0.0108(17) 0.0006(17)
C19 0.047(2) 0.040(2) 0.034(2) -0.0207(17) 0.0073(17) -0.0019(17)
C20 0.0365(19) 0.0274(17) 0.0241(17) -0.0104(14) 0.0007(14) 0.0034(14)
C21 0.0238(16) 0.0206(15) 0.0230(16) -0.0097(13) 0.0007(12) -0.0014(12)
S3 0.0265(4) 0.0232(4) 0.0220(4) -0.0088(3) 0.0023(3) 0.0026(3)
C22 0.0238(16) 0.0194(15) 0.0291(17) -0.0129(13) 0.0074(13) -0.0039(12)
C23 0.0278(17) 0.0280(17) 0.0274(17) -0.0167(14) 0.0057(13) -0.0027(13)
C24 0.0269(17) 0.0254(16) 0.0219(16) -0.0111(13) 0.0016(13) -0.0022(13)
C25 0.0267(17) 0.0239(16) 0.0278(17) -0.0103(14) 0.0051(14) -0.0039(13)
C26A 0.045(6) 0.042(5) 0.047(6) -0.027(4) 0.003(4) -0.003(4)
C27 0.032(2) 0.050(2) 0.041(2) -0.0072(18) -0.0068(17) -0.0094(17)
C28 0.042(2) 0.0287(19) 0.044(2) -0.0017(17) 0.0098(17) 0.0116(16)
S4A 0.0330(8) 0.0240(7) 0.0312(8) -0.0144(6) 0.0013(5) 0.0101(5)
C29 0.0177(15) 0.0188(14) 0.0194(15) -0.0090(12) -0.0003(11) 0.0061(11)
C30 0.0201(15) 0.0220(15) 0.0196(15) -0.0074(12) 0.0004(12) 0.0041(12)
C31 0.0216(16) 0.0299(17) 0.0237(16) -0.0115(14) -0.0042(13) 0.0034(13)
C32 0.0239(16) 0.0255(16) 0.0199(15) -0.0106(13) -0.0017(12) 0.0081(13)
C33 0.0293(17) 0.0169(14) 0.0184(15) -0.0031(12) 0.0018(12) 0.0017(12)
C34 0.0224(15) 0.0200(15) 0.0164(14) -0.0079(12) 0.0005(12) 0.0035(12)
C35 0.0214(16) 0.0283(17) 0.0226(16) -0.0067(13) -0.0013(12) -0.0004(13)
C36 0.0293(18) 0.0204(15) 0.0286(17) -0.0054(13) -0.0023(14) -0.0042(13)
C37 0.054(2) 0.044(2) 0.033(2) -0.0090(17) -0.0079(17) -0.0218(19)
C38 0.0240(19) 0.038(2) 0.054(2) 0.0022(18) 0.0082(17) 0.0026(15)
C39 0.0347(19) 0.0331(18) 0.0167(15) -0.0073(14) -0.0074(13) 0.0079(14)
C40 0.050(2) 0.061(3) 0.027(2) -0.0063(18) -0.0146(17) -0.005(2)
C41 0.047(2) 0.048(2) 0.0209(17) -0.0084(16) 0.0004(16) 0.0036(18)
C42 0.068(3) 0.040(2) 0.0247(19) -0.0046(16) -0.0085(18) 0.017(2)
C43 0.0255(17) 0.0217(16) 0.0255(16) -0.0070(13) -0.0029(13) 0.0006(13)
C44 0.078(3) 0.041(2) 0.028(2) -0.0019(17) -0.0132(19) -0.032(2)
C45 0.024(2) 0.054(3) 0.121(4) -0.052(3) -0.007(2) 0.0021(18)
C46 0.043(2) 0.0254(18) 0.0303(18) -0.0045(14) -0.0036(15) -0.0067(15)
S4B 0.035(3) 0.026(3) 0.043(3) -0.018(3) 0.001(2) -0.004(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
B1 C1 1.585(4) . ?
B1 C29 1.585(4) . ?
B1 C12 1.595(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.410(4) . ?
C3 C4 1.400(4) . ?
C3 C21 1.463(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.382(4) . ?
C6 C7 1.481(4) . ?
C7 C8 1.381(4) . ?
C7 C12 1.415(4) . ?
C8 C9 1.387(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.409(4) . ?
C10 C13 1.471(4) . ?
C11 C12 1.384(4) . ?
S1 C13 1.727(3) . ?
S1 C16 1.729(3) . ?
C13 C14 1.368(4) . ?
C14 C15 1.409(4) . ?
C15 C16 1.372(5) . ?
C16 C17 1.449(4) . ?
C17 C20 1.388(5) . ?
C17 S2 1.728(3) . ?
S2 C18 1.710(4) . ?
C18 C19 1.355(5) . ?
C19 C20 1.427(5) . ?
C21 C24 1.373(4) . ?
C21 S3 1.737(3) . ?
S3 C22 1.733(3) . ?
C22 C23 1.373(5) . ?
C22 C25 1.446(4) . ?
C23 C24 1.399(4) . ?
C25 C26A 1.358(8) . ?
C25 C26B 1.411(9) . ?
C25 S4B 1.687(8) . ?
C25 S4A 1.702(3) . ?
C26A C27 1.453(10) . ?
C27 C28 1.349(5) . ?
C27 S4B 1.450(10) . ?
C28 C26B 1.463(9) . ?
C28 S4A 1.677(4) . ?
C29 C30 1.415(4) . ?
C29 C34 1.430(4) . ?
C30 C31 1.403(4) . ?
C30 C35 1.540(4) . ?
C31 C32 1.377(5) . ?
C32 C33 1.388(4) . ?
C32 C39 1.532(4) . ?
C33 C34 1.393(4) . ?
C34 C43 1.544(4) . ?
C35 C36 1.527(4) . ?
C35 C38 1.534(5) . ?
C35 C37 1.547(5) . ?
C39 C41 1.521(5) . ?
C39 C40 1.532(5) . ?
C39 C42 1.533(5) . ?
C43 C45 1.509(5) . ?
C43 C44 1.529(5) . ?
C43 C46 1.531(4) . ?
C47A Cl1 1.789(10) . ?
C47A Cl2 1.800(9) . ?
N1 C47B 1.215(9) . ?
C47B C48B 1.458(9) . ?

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
C1 B1 C29 126.7(3) . . ?
C1 B1 C12 102.8(2) . . ?
C29 B1 C12 130.5(3) . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 B1 132.8(3) . . ?
C6 C1 B1 108.0(2) . . ?
C1 C2 C3 120.7(3) . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 C21 119.4(3) . . ?
C2 C3 C21 122.5(3) . . ?
C5 C4 C3 122.0(3) . . ?
C6 C5 C4 119.2(3) . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 C7 128.2(3) . . ?
C1 C6 C7 110.9(3) . . ?
C8 C7 C12 120.8(3) . . ?
C8 C7 C6 128.4(3) . . ?
C12 C7 C6 110.7(3) . . ?
C7 C8 C9 119.1(3) . . ?
C8 C9 C10 121.7(3) . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 C13 119.5(3) . . ?
C11 C10 C13 121.7(3) . . ?
C12 C11 C10 120.4(3) . . ?
C11 C12 C7 119.3(3) . . ?
C11 C12 B1 133.0(3) . . ?
C7 C12 B1 107.6(2) . . ?
C13 S1 C16 92.69(15) . . ?
C14 C13 C10 129.4(3) . . ?
C14 C13 S1 110.3(2) . . ?
C10 C13 S1 120.0(2) . . ?
C13 C14 C15 113.4(3) . . ?
C16 C15 C14 113.6(3) . . ?
C15 C16 C17 129.1(3) . . ?
C15 C16 S1 110.0(2) . . ?
C17 C16 S1 120.6(2) . . ?
C20 C17 C16 127.9(3) . . ?
C20 C17 S2 111.0(2) . . ?
C16 C17 S2 120.7(2) . . ?
C18 S2 C17 92.07(17) . . ?
C19 C18 S2 112.0(3) . . ?
C18 C19 C20 113.3(3) . . ?
C17 C20 C19 111.6(3) . . ?
C24 C21 C3 128.0(3) . . ?
C24 C21 S3 109.7(2) . . ?
C3 C21 S3 122.3(2) . . ?
C22 S3 C21 92.61(15) . . ?
C23 C22 C25 127.7(3) . . ?
C23 C22 S3 110.0(2) . . ?
C25 C22 S3 122.3(2) . . ?
C22 C23 C24 113.7(3) . . ?
C21 C24 C23 114.0(3) . . ?
C26A C25 C26B 98.8(7) . . ?
C26A C25 C22 130.6(5) . . ?
C26B C25 C22 130.6(5) . . ?
C26A C25 S4B 4.3(10) . . ?
C26B C25 S4B 102.2(6) . . ?
C22 C25 S4B 127.1(3) . . ?
C26A C25 S4A 109.8(5) . . ?
C26B C25 S4A 11.6(6) . . ?
C22 C25 S4A 119.6(2) . . ?
S4B C25 S4A 113.1(3) . . ?
C25 C26A C27 114.2(8) . . ?
C28 C27 S4B 122.4(4) . . ?
C28 C27 C26A 108.9(5) . . ?
S4B C27 C26A 13.8(6) . . ?
C27 C28 C26B 101.1(5) . . ?
C27 C28 S4A 114.1(3) . . ?
C26B C28 S4A 13.6(5) . . ?
C28 S4A C25 92.8(2) . . ?
C30 C29 C34 118.1(3) . . ?
C30 C29 B1 120.4(3) . . ?
C34 C29 B1 121.4(3) . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 C35 115.3(3) . . ?
C29 C30 C35 125.6(3) . . ?
C32 C31 C30 123.7(3) . . ?
C31 C32 C33 116.4(3) . . ?
C31 C32 C39 123.7(3) . . ?
C33 C32 C39 119.9(3) . . ?
C32 C33 C34 123.6(3) . . ?
C33 C34 C29 119.0(3) . . ?
C33 C34 C43 116.7(3) . . ?
C29 C34 C43 124.3(3) . . ?
C36 C35 C38 108.7(3) . . ?
C36 C35 C30 113.7(3) . . ?
C38 C35 C30 109.2(3) . . ?
C36 C35 C37 104.5(3) . . ?
C38 C35 C37 109.2(3) . . ?
C30 C35 C37 111.5(3) . . ?
C41 C39 C40 108.3(3) . . ?
C41 C39 C32 110.1(3) . . ?
C40 C39 C32 112.2(3) . . ?
C41 C39 C42 109.3(3) . . ?
C40 C39 C42 107.8(3) . . ?
C32 C39 C42 109.1(3) . . ?
C45 C43 C44 109.6(3) . . ?
C45 C43 C46 109.0(3) . . ?
C44 C43 C46 104.9(3) . . ?
C45 C43 C34 108.3(3) . . ?
C44 C43 C34 112.6(3) . . ?
C46 C43 C34 112.5(3) . . ?
Cl1 C47A Cl2 104.4(5) . . ?
C27 S4B C25 97.3(5) . . ?
C25 C26B C28 116.8(9) . . ?
N1 C47B C48B 170(2) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.069