#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:57:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180365 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/34/7203401.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203401
loop_
_publ_author_name
'Kamtekar, Kiran T.'
'Wang, Changsheng'
'Bettington, Sylvia'
'Batsanov, Andrei S.'
'Perepichka, Igor F.'
'Bryce, Martin R.'
'Ahn, Jin H.'
'Rabinal, Mohammad'
'Petty, Michael C.'
_publ_section_title
;
 New electroluminescent bipolar compounds for balanced charge-transport
 and tuneable colour in organic light emitting diodes:
 triphenylamine?oxadiazole?fluorene triad molecules
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3823
_journal_paper_doi               10.1039/b604543j
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety         'C43 H49 Br N2 O'
_chemical_formula_sum            'C43 H49 Br N2 O'
_chemical_formula_weight         689.75
_chemical_melting_point          407.6(5)
_chemical_name_common
;
2-(4-tert-Butylphenyl)-5-(4-(9,9-dihexyl-2-bromofluoren-7-
yl)phenyl)-1,3,4-oxadiazole
;
_chemical_name_systematic
; 2-(4-tert-Butylphenyl)-5-[4-(9,9-dihexyl-2-bromofluoren-7-
yl)phenyl]-1,3,4-oxadiazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.10(1)
_cell_angle_beta                 93.84(1)
_cell_angle_gamma                94.38(1)
_cell_formula_units_Z            2
_cell_length_a                   10.945(5)
_cell_length_b                   12.714(3)
_cell_length_c                   13.128(4)
_cell_measurement_reflns_used    993
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      12.08
_cell_volume                     1806.0(11)
_computing_cell_refinement       'SMART version 5.625 (Bruker, 2001)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL version 6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 6K CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32533
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.8594
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'XPREP v.6.12 (Bruker,2001), R(int)=0.061 before correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       trapetsoid
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         10531
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                7932
_reflns_number_total             10531
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b604543j.txt
_cod_data_source_block           (13)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Br Br 0.702749(15) -0.039572(12) 0.137215(14) 0.03994(6) Uani 1 1 d . . .
O O -0.06775(9) 0.84734(7) 0.53665(7) 0.0226(2) Uani 1 1 d . . .
N1 N -0.17002(11) 0.77223(10) 0.39288(10) 0.0294(3) Uani 1 1 d . . .
N2 N -0.23040(12) 0.86014(10) 0.43066(10) 0.0310(3) Uani 1 1 d . . .
C1 C 0.53812(12) 0.12176(10) 0.16824(11) 0.0220(3) Uani 1 1 d . . .
H1 H 0.5213 0.1111 0.0958 0.026 Uiso 1 1 d R . .
C2 C 0.62136(13) 0.06296(11) 0.21778(12) 0.0260(3) Uani 1 1 d . . .
C3 C 0.64797(13) 0.07673(11) 0.32330(12) 0.0274(3) Uani 1 1 d . . .
H3 H 0.7050 0.0350 0.3546 0.033 Uiso 1 1 d R . .
C4 C 0.58989(13) 0.15195(11) 0.38280(11) 0.0242(3) Uani 1 1 d . . .
H4 H 0.6077 0.1629 0.4551 0.029 Uiso 1 1 d R . .
C5 C 0.42013(13) 0.33854(11) 0.47838(10) 0.0241(3) Uani 1 1 d . . .
H5 H 0.4684 0.3167 0.5339 0.029 Uiso 1 1 d R . .
C6 C 0.33924(13) 0.41627(11) 0.49585(10) 0.0240(3) Uani 1 1 d . . .
H6 H 0.3332 0.4480 0.5640 0.029 Uiso 1 1 d R . .
C7 C 0.26608(12) 0.44898(10) 0.41523(10) 0.0202(3) Uani 1 1 d . . .
C8 C 0.27694(11) 0.40225(10) 0.31458(10) 0.0188(2) Uani 1 1 d . . .
H8 H 0.2284 0.4235 0.2588 0.023 Uiso 1 1 d R . .
C9 C 0.38870(11) 0.27161(10) 0.19392(9) 0.0171(2) Uani 1 1 d . . .
C10 C 0.48084(11) 0.19633(10) 0.22860(10) 0.0184(2) Uani 1 1 d . . .
C11 C 0.50579(11) 0.21135(10) 0.33545(10) 0.0196(3) Uani 1 1 d . . .
C12 C 0.42955(11) 0.29302(10) 0.37806(10) 0.0190(2) Uani 1 1 d . . .
C13 C 0.35801(11) 0.32574(10) 0.29685(10) 0.0172(2) Uani 1 1 d . . .
C14 C 0.45004(11) 0.35442(10) 0.13047(10) 0.0190(2) Uani 1 1 d . . .
H141 H 0.4806 0.3161 0.0689 0.025 Uiso 1 1 d R . .
H142 H 0.3866 0.3994 0.1064 0.025 Uiso 1 1 d R . .
C15 C 0.55617(12) 0.42642(10) 0.18740(10) 0.0216(3) Uani 1 1 d . . .
H151 H 0.5243 0.4713 0.2443 0.028 Uiso 1 1 d R . .
H152 H 0.6161 0.3819 0.2179 0.028 Uiso 1 1 d R . .
C16 C 0.62183(12) 0.49763(11) 0.11854(11) 0.0235(3) Uani 1 1 d . . .
H161 H 0.5620 0.5416 0.0873 0.031 Uiso 1 1 d R . .
H162 H 0.6552 0.4530 0.0623 0.031 Uiso 1 1 d R . .
C17 C 0.72614(14) 0.56983(12) 0.17749(12) 0.0328(3) Uani 1 1 d . A .
H171 H 0.6915 0.6147 0.2329 0.043 Uiso 1 1 d R . .
H172 H 0.7838 0.5251 0.2105 0.043 Uiso 1 1 d R . .
C18 C 0.79852(16) 0.64104(14) 0.11364(15) 0.0430(4) Uani 1 1 d . . .
H18 H 0.7447 0.6838 0.0786 0.056 Uiso 1 1 d R A .
H18A H 0.8548 0.6879 0.1599 0.052 Uiso 0.820(2) 1 d PR A 1
H18B H 0.8271 0.5937 0.0602 0.052 Uiso 0.180(2) 1 d PR A 2
C19A C 0.8732(2) 0.57888(19) 0.0410(2) 0.0497(6) Uani 0.820(2) 1 d P A 1
H191 H 0.9189 0.6273 0.0011 0.075 Uiso 0.820(2) 1 d PR A 1
H192 H 0.8181 0.5284 -0.0056 0.075 Uiso 0.820(2) 1 d PR A 1
H193 H 0.9311 0.5401 0.0798 0.075 Uiso 0.820(2) 1 d PR A 1
C19B C 0.9001(9) 0.7085(7) 0.1429(8) 0.039(2) Uiso 0.180(2) 1 d P A 2
H194 H 0.9289 0.7442 0.0853 0.059 Uiso 0.180(2) 1 d PR A 2
H195 H 0.9660 0.6698 0.1713 0.059 Uiso 0.180(2) 1 d PR A 2
H196 H 0.8767 0.7615 0.1962 0.059 Uiso 0.180(2) 1 d PR A 2
C20 C 0.27542(11) 0.21442(10) 0.12996(10) 0.0188(2) Uani 1 1 d . . .
H201 H 0.2174 0.2679 0.1152 0.024 Uiso 1 1 d R . .
H202 H 0.3019 0.1836 0.0634 0.024 Uiso 1 1 d R . .
C21 C 0.20676(12) 0.12671(10) 0.17918(10) 0.0218(3) Uani 1 1 d . . .
H211 H 0.1869 0.1550 0.2487 0.028 Uiso 1 1 d R . .
H212 H 0.2609 0.0687 0.1867 0.028 Uiso 1 1 d R . .
C22 C 0.08798(12) 0.08164(11) 0.11622(11) 0.0250(3) Uani 1 1 d . . .
H221 H 0.1087 0.0533 0.0469 0.033 Uiso 1 1 d R . .
H222 H 0.0514 0.0215 0.1492 0.033 Uiso 1 1 d R . .
C23 C -0.00851(13) 0.16139(11) 0.10457(11) 0.0268(3) Uani 1 1 d . . .
H231 H 0.0255 0.2186 0.0664 0.035 Uiso 1 1 d R . .
H232 H -0.0813 0.1250 0.0629 0.035 Uiso 1 1 d R . .
C24 C -0.04958(14) 0.21134(13) 0.20583(13) 0.0335(3) Uani 1 1 d . . .
H241 H -0.0821 0.1545 0.2451 0.043 Uiso 1 1 d R . .
H242 H 0.0223 0.2501 0.2469 0.043 Uiso 1 1 d R . .
C25 C -0.14816(16) 0.28779(14) 0.18987(15) 0.0429(4) Uani 1 1 d . . .
H251 H -0.1162 0.3445 0.1513 0.057(3) Uiso 1 1 d R . .
H252 H -0.1711 0.3188 0.2567 0.057(3) Uiso 1 1 d R . .
H253 H -0.2206 0.2492 0.1512 0.057(3) Uiso 1 1 d R . .
C26 C 0.17810(12) 0.53063(10) 0.43236(10) 0.0210(3) Uani 1 1 d . . .
C27 C 0.20526(12) 0.62128(11) 0.50255(11) 0.0242(3) Uani 1 1 d . . .
H27 H 0.2808 0.6296 0.5437 0.029 Uiso 1 1 d R . .
C28 C 0.12322(13) 0.69947(11) 0.51307(11) 0.0248(3) Uani 1 1 d . . .
H28 H 0.1430 0.7607 0.5611 0.030 Uiso 1 1 d R . .
C29 C 0.01249(12) 0.68798(10) 0.45325(10) 0.0218(3) Uani 1 1 d . . .
C30 C -0.01693(13) 0.59617(11) 0.38490(11) 0.0250(3) Uani 1 1 d . . .
H30 H -0.0936 0.5868 0.3453 0.030 Uiso 1 1 d R . .
C31 C 0.06484(12) 0.51942(11) 0.37489(10) 0.0238(3) Uani 1 1 d . . .
H31 H 0.0438 0.4575 0.3279 0.029 Uiso 1 1 d R . .
C32 C -0.07638(12) 0.76769(10) 0.45730(10) 0.0224(3) Uani 1 1 d . . .
C33 C -0.16806(13) 0.90083(10) 0.51418(11) 0.0238(3) Uani 1 1 d . . .
C34 C -0.19670(13) 0.99026(10) 0.58529(11) 0.0243(3) Uani 1 1 d . A .
C35 C -0.10636(15) 1.05282(11) 0.64891(11) 0.0286(3) Uani 1 1 d . . .
H35 H -0.0226 1.0392 0.6451 0.034 Uiso 1 1 d R . .
C36 C -0.13822(16) 1.13494(12) 0.71780(12) 0.0328(3) Uani 1 1 d . A .
H36 H -0.0754 1.1778 0.7598 0.039 Uiso 1 1 d R . .
C37 C -0.26044(16) 1.15547(11) 0.72666(12) 0.0329(4) Uani 1 1 d D . .
C38 C -0.34952(15) 1.09244(12) 0.66191(12) 0.0332(3) Uani 1 1 d . A .
H38 H -0.4334 1.1056 0.6659 0.040 Uiso 1 1 d R . .
C39 C -0.31897(14) 1.01111(12) 0.59173(12) 0.0289(3) Uani 1 1 d . . .
H39 H -0.3814 0.9697 0.5481 0.035 Uiso 1 1 d R A .
C40A C -0.2923(2) 1.24149(16) 0.80949(16) 0.0296(5) Uani 0.820(2) 1 d PD A 1
C41A C -0.3835(2) 1.31060(18) 0.76057(18) 0.0522(7) Uani 0.820(2) 1 d PD A 1
H411 H -0.3437 1.3443 0.7062 0.078 Uiso 0.820(2) 1 d PR A 1
H412 H -0.4043 1.3654 0.8133 0.078 Uiso 0.820(2) 1 d PR A 1
H413 H -0.4586 1.2683 0.7312 0.078 Uiso 0.820(2) 1 d PR A 1
C42A C -0.3512(2) 1.18461(18) 0.89365(16) 0.0406(5) Uani 0.820(2) 1 d PD A 1
H421 H -0.2905 1.1402 0.9212 0.061 Uiso 0.820(2) 1 d PR A 1
H422 H -0.4258 1.1401 0.8669 0.061 Uiso 0.820(2) 1 d PR A 1
H423 H -0.3712 1.2377 0.9484 0.061 Uiso 0.820(2) 1 d PR A 1
C43A C -0.1817(2) 1.31433(17) 0.85875(18) 0.0485(6) Uani 0.820(2) 1 d PD A 1
H431 H -0.1231 1.2708 0.8905 0.073 Uiso 0.820(2) 1 d PR A 1
H432 H -0.2078 1.3668 0.9113 0.073 Uiso 0.820(2) 1 d PR A 1
H433 H -0.1424 1.3510 0.8060 0.073 Uiso 0.820(2) 1 d PR A 1
C40B C -0.3372(7) 1.2343(7) 0.7947(7) 0.022(2) Uiso 0.180(2) 1 d PD A 2
C41B C -0.2884(11) 1.2095(10) 0.9017(8) 0.056(3) Uiso 0.180(2) 1 d PD A 2
H414 H -0.3068 1.1324 0.8967 0.084 Uiso 0.180(2) 1 d PR A 2
H415 H -0.3475 1.2446 0.9437 0.084 Uiso 0.180(2) 1 d PR A 2
H416 H -0.2051 1.2284 0.9337 0.084 Uiso 0.180(2) 1 d PR A 2
C42B C -0.2771(9) 1.3433(7) 0.7797(8) 0.048(3) Uiso 0.180(2) 1 d PD A 2
H424 H -0.2790 1.3399 0.7047 0.072 Uiso 0.180(2) 1 d PR A 2
H425 H -0.1971 1.3759 0.8100 0.072 Uiso 0.180(2) 1 d PR A 2
H426 H -0.3421 1.3860 0.8046 0.072 Uiso 0.180(2) 1 d PR A 2
C43B C -0.4748(7) 1.2365(8) 0.7911(8) 0.042(2) Uiso 0.180(2) 1 d PD A 2
H434 H -0.5115 1.1686 0.8085 0.063 Uiso 0.180(2) 1 d PR A 2
H435 H -0.5001 1.2448 0.7196 0.063 Uiso 0.180(2) 1 d PR A 2
H436 H -0.5026 1.2947 0.8365 0.063 Uiso 0.180(2) 1 d PR A 2
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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.1500
0.00 1.00 0.00 0.1500
-1.00 0.00 -1.00 0.0800
0.00 0.00 -1.00 0.0700
0.00 0.00 1.00 0.0800
3.00 1.00 0.00 0.1600
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
C32 O C33 102.13(10) . . ?
C32 N1 N2 106.21(11) . . ?
C33 N2 N1 106.29(11) . . ?
C10 C1 C2 117.48(13) . . ?
C3 C2 C1 122.61(12) . . ?
C3 C2 Br 118.72(10) . . ?
C1 C2 Br 118.67(11) . . ?
C2 C3 C4 119.23(13) . . ?
C3 C4 C11 119.40(13) . . ?
C6 C5 C12 119.04(12) . . ?
C5 C6 C7 121.49(12) . . ?
C6 C7 C8 118.65(12) . . ?
C6 C7 C26 122.35(12) . . ?
C8 C7 C26 119.00(12) . . ?
C13 C8 C7 120.00(12) . . ?
C13 C9 C10 100.88(10) . . ?
C13 C9 C20 112.99(10) . . ?
C10 C9 C20 113.33(10) . . ?
C13 C9 C14 109.95(10) . . ?
C10 C9 C14 110.87(10) . . ?
C20 C9 C14 108.66(10) . . ?
C1 C10 C11 120.96(12) . . ?
C1 C10 C9 127.97(12) . . ?
C11 C10 C9 111.06(11) . . ?
C4 C11 C10 120.32(12) . . ?
C4 C11 C12 131.33(12) . . ?
C10 C11 C12 108.34(11) . . ?
C5 C12 C13 120.02(12) . . ?
C5 C12 C11 131.82(12) . . ?
C13 C12 C11 108.16(11) . . ?
C8 C13 C12 120.79(12) . . ?
C8 C13 C9 127.75(12) . . ?
C12 C13 C9 111.37(11) . . ?
C15 C14 C9 115.27(11) . . ?
C16 C15 C14 113.05(11) . . ?
C15 C16 C17 112.03(12) . . ?
C18 C17 C16 115.26(14) . . ?
C19B C18 C19A 88.7(4) . . ?
C19B C18 C17 128.8(4) . . ?
C19A C18 C17 111.75(15) . . ?
C21 C20 C9 115.69(11) . . ?
C20 C21 C22 112.57(11) . . ?
C23 C22 C21 114.75(11) . . ?
C24 C23 C22 114.28(12) . . ?
C23 C24 C25 112.17(14) . . ?
C27 C26 C31 118.06(12) . . ?
C27 C26 C7 122.31(12) . . ?
C31 C26 C7 119.60(12) . . ?
C28 C27 C26 120.99(13) . . ?
C29 C28 C27 119.98(13) . . ?
C28 C29 C30 119.41(12) . . ?
C28 C29 C32 123.30(12) . . ?
C30 C29 C32 117.29(12) . . ?
C31 C30 C29 120.18(13) . . ?
C30 C31 C26 121.35(13) . . ?
N1 C32 O 112.59(12) . . ?
N1 C32 C29 126.99(12) . . ?
O C32 C29 120.40(12) . . ?
N2 C33 O 112.77(12) . . ?
N2 C33 C34 127.60(13) . . ?
O C33 C34 119.55(12) . . ?
C39 C34 C35 119.14(13) . . ?
C39 C34 C33 118.59(14) . . ?
C35 C34 C33 122.23(13) . . ?
C36 C35 C34 120.28(15) . . ?
C35 C36 C37 121.28(16) . . ?
C36 C37 C38 117.61(14) . . ?
C36 C37 C40A 119.55(17) . . ?
C38 C37 C40A 122.78(17) . . ?
C36 C37 C40B 138.2(3) . . ?
C38 C37 C40B 104.1(3) . . ?
C40A C37 C40B 18.7(3) . . ?
C39 C38 C37 121.76(15) . . ?
C38 C39 C34 119.91(15) . . ?
C43A C40A C41A 107.96(19) . . ?
C43A C40A C42A 108.49(19) . . ?
C41A C40A C42A 110.4(2) . . ?
C43A C40A C37 114.17(18) . . ?
C41A C40A C37 108.55(18) . . ?
C42A C40A C37 107.24(16) . . ?
C43B C40B C42B 110.2(7) . . ?
C43B C40B C41B 109.7(8) . . ?
C42B C40B C41B 106.6(8) . . ?
C43B C40B C37 127.3(7) . . ?
C42B C40B C37 102.7(7) . . ?
C41B C40B C37 98.4(7) . . ?
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
Br C2 1.9031(14) . ?
O C32 1.3667(16) . ?
O C33 1.3668(16) . ?
N1 C32 1.2932(19) . ?
N1 N2 1.4040(16) . ?
N2 C33 1.2886(19) . ?
C1 C10 1.3847(18) . ?
C1 C2 1.3929(19) . ?
C2 C3 1.386(2) . ?
C3 C4 1.3890(19) . ?
C4 C11 1.3904(18) . ?
C5 C6 1.3877(19) . ?
C5 C12 1.3947(18) . ?
C6 C7 1.4018(19) . ?
C7 C8 1.4064(18) . ?
C7 C26 1.4792(18) . ?
C8 C13 1.3781(17) . ?
C9 C13 1.5201(17) . ?
C9 C10 1.5228(17) . ?
C9 C20 1.5376(18) . ?
C9 C14 1.5513(18) . ?
C10 C11 1.4009(19) . ?
C11 C12 1.4693(17) . ?
C12 C13 1.3983(18) . ?
C14 C15 1.5237(18) . ?
C15 C16 1.5215(19) . ?
C16 C17 1.5217(19) . ?
C17 C18 1.513(2) . ?
C18 C19B 1.359(9) . ?
C18 C19A 1.498(3) . ?
C20 C21 1.5218(18) . ?
C21 C22 1.5309(19) . ?
C22 C23 1.530(2) . ?
C23 C24 1.522(2) . ?
C24 C25 1.525(2) . ?
C26 C27 1.3967(18) . ?
C26 C31 1.3968(19) . ?
C27 C28 1.3918(19) . ?
C28 C29 1.389(2) . ?
C29 C30 1.3974(19) . ?
C29 C32 1.4567(18) . ?
C30 C31 1.3756(19) . ?
C33 C34 1.4597(19) . ?
C34 C39 1.390(2) . ?
C34 C35 1.391(2) . ?
C35 C36 1.388(2) . ?
C36 C37 1.392(2) . ?
C37 C38 1.393(2) . ?
C37 C40A 1.535(2) . ?
C37 C40B 1.596(9) . ?
C38 C39 1.386(2) . ?
C40A C43A 1.529(3) . ?
C40A C41A 1.532(3) . ?
C40A C42A 1.534(3) . ?
C40B C43B 1.506(10) . ?
C40B C42B 1.527(10) . ?
C40B C41B 1.541(11) . ?
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
C19A C18 C17 C16 -68.9(2) . . . . ?
C18 C17 C16 C15 178.31(14) . . . . ?
C17 C16 C15 C14 179.16(12) . . . . ?
C16 C15 C14 C9 173.68(11) . . . . ?
C15 C14 C9 C20 173.77(10) . . . . ?
C14 C9 C20 C21 177.57(10) . . . . ?
C9 C20 C21 C22 173.98(11) . . . . ?
C20 C21 C22 C23 -62.83(16) . . . . ?
C21 C22 C23 C24 -58.47(17) . . . . ?
C22 C23 C24 C25 -178.44(13) . . . . ?
C19B C18 C17 C16 -175.7(5) . . . . ?
C6 C7 C26 C27 39.8(2) . . . . ?
C28 C29 C32 O -14.8(2) . . . . ?
O C33 C34 C35 28.4(2) . . . . ?
C36 C37 C40A C43A 13.5(2) . . . . ?
C36 C37 C40B C43B -177.1(6) . . . . ?
