#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/38/1503813.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_1503813
loop_
_publ_author_name
'Jiang, Zuoquan'
'Chen, Yonghua'
'Yang, Chuluo'
'Cao, Yue'
'Tao, Youtian'
'Qin, Jingui'
'Ma, Dongge'
_publ_section_title
;
 A fully diarylmethylene-bridged triphenylamine derivative as novel host
 for highly efficient green phosphorescent OLEDs.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1503
_journal_page_last               1506
_journal_paper_doi               10.1021/ol9001152
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C63 H51 N'
_chemical_formula_weight         822.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   16.798(3)
_cell_length_b                   16.798(3)
_cell_length_c                   66.084(17)
_cell_measurement_reflns_used    5375
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.42
_cell_volume                     16149(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            43698
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9829
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0848P)²+8.9435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                4239
_reflns_number_total             6305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol9001152_si_002.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        16148(6)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1503813
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 1.0155(3) 0.5042(3) 0.08274(7) 0.1185(15) Uani 1 1 d .
H1A H 1.0556 0.5256 0.0712 0.178 Uiso 1 1 d R
H1B H 1.0379 0.5514 0.0929 0.178 Uiso 1 1 d R
H1C H 0.9547 0.4895 0.0787 0.178 Uiso 1 1 d R
C2 C 1.0126(2) 0.4186(2) 0.09130(6) 0.0803(10) Uani 1 1 d .
C3 C 1.0119(3) 0.4048(2) 0.11167(6) 0.0960(12) Uani 1 1 d .
H3 H 1.0136 0.4490 0.1204 0.115 Uiso 1 1 calc R
C4 C 1.0087(2) 0.3270(2) 0.11981(5) 0.0772(9) Uani 1 1 d .
H4 H 1.0084 0.3200 0.1338 0.093 Uiso 1 1 calc R
C5 C 1.00616(18) 0.26000(18) 0.10727(4) 0.0565(7) Uani 1 1 d .
C6 C 1.0066(2) 0.2743(2) 0.08666(4) 0.0661(8) Uani 1 1 d .
H6 H 1.0044 0.2302 0.0778 0.079 Uiso 1 1 calc R
C7 C 1.0101(2) 0.3519(2) 0.07886(5) 0.0745(9) Uani 1 1 d .
H7 H 1.0108 0.3593 0.0649 0.089 Uiso 1 1 calc R
C8 C 1.00390(18) 0.17295(18) 0.11532(4) 0.0505(6) Uani 1 1 d .
C9 C 1.0029(2) 0.16994(19) 0.13889(4) 0.0573(7) Uani 1 1 d .
C10 C 0.9238(3) 0.1348(3) 0.14964(5) 0.1218(17) Uani 1 1 d .
H10 H 0.8683 0.1121 0.1428 0.146 Uiso 1 1 calc R
C11 C 0.9236(4) 0.1319(4) 0.17058(6) 0.145(2) Uani 1 1 d .
H11 H 0.8676 0.1072 0.1773 0.174 Uiso 1 1 calc R
C12 C 1.0005(4) 0.1631(3) 0.18144(5) 0.1033(14) Uani 1 1 d .
C13 C 1.0776(4) 0.1963(5) 0.17095(6) 0.151(2) Uani 1 1 d .
H13 H 1.1329 0.2187 0.1779 0.182 Uiso 1 1 calc R
C14 C 1.0794(3) 0.1991(4) 0.14990(5) 0.1214(17) Uani 1 1 d .
H14 H 1.1355 0.2219 0.1433 0.146 Uiso 1 1 calc R
C15 C 0.9961(5) 0.1564(4) 0.20450(6) 0.173(3) Uani 1 1 d .
H15A H 1.0029 0.2122 0.2101 0.259 Uiso 1 1 calc R
H15B H 1.0447 0.1471 0.2094 0.259 Uiso 1 1 calc R
H15C H 0.9379 0.1055 0.2085 0.259 Uiso 1 1 calc R
C16 C 0.91886(18) 0.08618(18) 0.10806(4) 0.0502(6) Uani 1 1 d .
C17 C 0.91673(17) 0.00161(17) 0.10935(3) 0.0448(6) Uani 1 1 d .
C18 C 0.83286(17) -0.08012(18) 0.10827(3) 0.0484(6) Uani 1 1 d .
C19 C 0.75440(18) -0.0765(2) 0.10330(4) 0.0583(7) Uani 1 1 d .
H19 H 0.6986 -0.1309 0.1020 0.070 Uiso 1 1 calc R
C20 C 0.7578(2) 0.0060(2) 0.10023(4) 0.0669(8) Uani 1 1 d .
H20 H 0.7054 0.0073 0.0962 0.080 Uiso 1 1 calc R
C21 C 0.8384(2) 0.0858(2) 0.10311(4) 0.0603(7) Uani 1 1 d .
H21 H 0.8396 0.1415 0.1017 0.072 Uiso 1 1 calc R
C22 C 0.6172(2) 0.1768(3) 0.37616(6) 0.1031(13) Uani 1 1 d .
H22A H 0.5600 0.1214 0.3785 0.155 Uiso 1 1 calc R
H22B H 0.6077 0.2150 0.3668 0.155 Uiso 1 1 calc R
H22C H 0.6404 0.2091 0.3887 0.155 Uiso 1 1 calc R
C23 C 0.6857(2) 0.15324(19) 0.36742(5) 0.0665(8) Uani 1 1 d .
C24 C 0.7474(2) 0.1455(2) 0.37950(5) 0.0777(10) Uani 1 1 d .
H24 H 0.7479 0.1567 0.3933 0.093 Uiso 1 1 calc R
C25 C 0.8096(2) 0.1214(2) 0.37184(4) 0.0667(8) Uani 1 1 d .
H25 H 0.8500 0.1160 0.3806 0.080 Uiso 1 1 calc R
C26 C 0.81222(17) 0.10533(17) 0.35141(4) 0.0477(6) Uani 1 1 d .
C27 C 0.75031(17) 0.11331(17) 0.33927(4) 0.0506(6) Uani 1 1 d .
H27 H 0.7497 0.1022 0.3255 0.061 Uiso 1 1 calc R
C28 C 0.68874(18) 0.13747(19) 0.34700(5) 0.0625(8) Uani 1 1 d .
H28 H 0.6485 0.1432 0.3383 0.075 Uiso 1 1 calc R
C29 C 0.87734(16) 0.07232(16) 0.34363(3) 0.0430(6) Uani 1 1 d .
C30 C 0.88483(16) 0.07679(16) 0.32022(3) 0.0413(6) Uani 1 1 d .
C31 C 0.86114(17) 0.00089(17) 0.30816(3) 0.0470(6) Uani 1 1 d .
H31 H 0.8372 -0.0568 0.3141 0.056 Uiso 1 1 calc R
C32 C 0.87254(19) 0.00967(19) 0.28731(4) 0.0543(7) Uani 1 1 d .
H32 H 0.8569 -0.0425 0.2796 0.065 Uiso 1 1 calc R
C33 C 0.90589(18) 0.09224(19) 0.27766(4) 0.0518(7) Uani 1 1 d .
C34 C 0.92987(19) 0.16866(19) 0.28969(4) 0.0579(7) Uani 1 1 d .
H34 H 0.9535 0.2261 0.2836 0.069 Uiso 1 1 calc R
C35 C 0.91951(18) 0.16136(18) 0.31034(4) 0.0531(7) Uani 1 1 d .
H35 H 0.9360 0.2139 0.3179 0.064 Uiso 1 1 calc R
C36 C 0.9193(2) 0.1003(2) 0.25510(4) 0.0750(9) Uani 1 1 d .
H36A H 0.9551 0.0729 0.2511 0.112 Uiso 1 1 calc R
H36B H 0.9509 0.1640 0.2513 0.112 Uiso 1 1 calc R
H36C H 0.8605 0.0692 0.2485 0.112 Uiso 1 1 calc R
C37 C 0.97513(16) 0.13110(16) 0.35106(3) 0.0427(6) Uani 1 1 d .
C38 C 1.01160(19) 0.22348(17) 0.35606(4) 0.0530(7) Uani 1 1 d .
H38 H 0.9721 0.2469 0.3575 0.064 Uiso 1 1 calc R
C39 C 1.1038(2) 0.28064(18) 0.35895(4) 0.0595(7) Uani 1 1 d .
H39 H 1.1264 0.3411 0.3630 0.071 Uiso 1 1 calc R
C40 C 1.16265(18) 0.24738(17) 0.35572(4) 0.0524(7) Uani 1 1 d .
H40 H 1.2256 0.2870 0.3570 0.063 Uiso 1 1 calc R
C41 C 1.13039(16) 0.15624(16) 0.35064(3) 0.0418(6) Uani 1 1 d .
C42 C 1.03520(16) 0.09564(15) 0.34973(3) 0.0391(5) Uani 1 1 d .
N1 N 1.0000 0.0000 0.11279(5) 0.0417(8) Uani 1 3 d S
N2 N 1.0000 0.0000 0.34637(4) 0.0377(8) Uani 1 3 d S
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'
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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.4 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C7 117.2(3) . .
C3 C2 C1 121.4(3) . .
C7 C2 C1 121.4(3) . .
C2 C3 C4 122.3(3) . .
C2 C3 H3 118.8 . .
C4 C3 H3 118.8 . .
C5 C4 C3 120.3(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 117.0(3) . .
C4 C5 C8 122.8(2) . .
C6 C5 C8 120.1(2) . .
C7 C6 C5 121.9(3) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C6 C7 C2 121.2(3) . .
C6 C7 H7 119.4 . .
C2 C7 H7 119.4 . .
C18 C8 C16 107.1(2) 3_765 .
C18 C8 C5 111.6(2) 3_765 .
C16 C8 C5 111.5(2) . .
C18 C8 C9 107.4(2) 3_765 .
C16 C8 C9 107.1(2) . .
C5 C8 C9 111.8(2) . .
C14 C9 C10 115.3(3) . .
C14 C9 C8 122.6(3) . .
C10 C9 C8 122.0(3) . .
C9 C10 C11 121.6(4) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C12 C11 C10 122.6(4) . .
C12 C11 H11 118.7 . .
C10 C11 H11 118.7 . .
C13 C12 C11 115.8(4) . .
C13 C12 C15 123.8(5) . .
C11 C12 C15 120.4(5) . .
C12 C13 C14 122.6(4) . .
C12 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C9 C14 C13 122.1(4) . .
C9 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 118.5(2) . .
C21 C16 C8 121.7(2) . .
C17 C16 C8 119.1(2) . .
C18 C17 C16 119.7(2) . .
C18 C17 N1 120.4(2) . .
C16 C17 N1 119.8(2) . .
C19 C18 C17 118.9(2) . .
C19 C18 C8 121.3(2) . 2_645
C17 C18 C8 119.3(2) . 2_645
C20 C19 C18 121.2(3) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C21 C20 C19 119.5(3) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 C16 121.7(3) . .
C20 C21 H21 119.2 . .
C16 C21 H21 119.2 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C28 116.8(3) . .
C24 C23 C22 121.1(3) . .
C28 C23 C22 122.1(3) . .
C23 C24 C25 122.1(3) . .
C23 C24 H24 119.0 . .
C25 C24 H24 119.0 . .
C26 C25 C24 120.9(3) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C27 C26 C25 116.9(2) . .
C27 C26 C29 123.3(2) . .
C25 C26 C29 119.6(2) . .
C26 C27 C28 121.8(3) . .
C26 C27 H27 119.1 . .
C28 C27 H27 119.1 . .
C23 C28 C27 121.4(3) . .
C23 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C37 C29 C41 107.52(18) . 2_645
C37 C29 C26 113.01(19) . .
C41 C29 C26 110.03(19) 2_645 .
C37 C29 C30 104.87(18) . .
C41 C29 C30 109.45(18) 2_645 .
C26 C29 C30 111.74(19) . .
C31 C30 C35 116.7(2) . .
C31 C30 C29 123.5(2) . .
C35 C30 C29 119.8(2) . .
C30 C31 C32 120.9(2) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C33 C32 C31 122.4(2) . .
C33 C32 H32 118.8 . .
C31 C32 H32 118.8 . .
C32 C33 C34 117.0(2) . .
C32 C33 C36 121.4(3) . .
C34 C33 C36 121.6(2) . .
C35 C34 C33 121.4(2) . .
C35 C34 H34 119.3 . .
C33 C34 H34 119.3 . .
C34 C35 C30 121.6(2) . .
C34 C35 H35 119.2 . .
C30 C35 H35 119.2 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C42 118.5(2) . .
C38 C37 C29 122.2(2) . .
C42 C37 C29 118.5(2) . .
C39 C38 C37 121.9(2) . .
C39 C38 H38 119.1 . .
C37 C38 H38 119.1 . .
C38 C39 C40 119.0(2) . .
C38 C39 H39 120.5 . .
C40 C39 H39 120.5 . .
C39 C40 C41 121.6(2) . .
C39 C40 H40 119.2 . .
C41 C40 H40 119.2 . .
C40 C41 C42 119.1(2) . .
C40 C41 C29 121.7(2) . 3_765
C42 C41 C29 118.9(2) . 3_765
C41 C42 C37 119.2(2) . .
C41 C42 N2 120.30(19) . .
C37 C42 N2 120.38(19) . .
C17 N1 C17 117.53(8) . 2_645
C17 N1 C17 117.53(8) . 3_765
C17 N1 C17 117.53(8) 2_645 3_765
C42 N2 C42 117.61(8) 2_645 .
C42 N2 C42 117.62(8) 2_645 3_765
C42 N2 C42 117.62(8) . 3_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.523(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.365(5) .
C2 C7 1.374(4) .
C3 C4 1.390(4) .
C3 H3 0.9300 .
C4 C5 1.381(4) .
C4 H4 0.9300 .
C5 C6 1.382(4) .
C5 C8 1.539(4) .
C6 C7 1.374(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C18 1.521(3) 3_765
C8 C16 1.521(4) .
C8 C9 1.558(3) .
C9 C14 1.338(4) .
C9 C10 1.354(4) .
C10 C11 1.385(5) .
C10 H10 0.9300 .
C11 C12 1.336(6) .
C11 H11 0.9300 .
C12 C13 1.322(6) .
C12 C15 1.527(5) .
C13 C14 1.392(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C21 1.387(4) .
C16 C17 1.406(3) .
C17 C18 1.393(3) .
C17 N1 1.431(2) .
C18 C19 1.389(3) .
C18 C8 1.521(3) 2_645
C19 C20 1.373(4) .
C19 H19 0.9300 .
C20 C21 1.361(4) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.507(4) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.365(4) .
C23 C28 1.381(4) .
C24 C25 1.390(4) .
C24 H24 0.9300 .
C25 C26 1.382(3) .
C25 H25 0.9300 .
C26 C27 1.372(3) .
C26 C29 1.541(3) .
C27 C28 1.384(3) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C37 1.514(3) .
C29 C41 1.524(3) 2_645
C29 C30 1.551(3) .
C30 C31 1.382(3) .
C30 C35 1.398(3) .
C31 C32 1.389(3) .
C31 H31 0.9300 .
C32 C33 1.366(4) .
C32 H32 0.9300 .
C33 C34 1.387(4) .
C33 C36 1.504(3) .
C34 C35 1.374(3) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.393(3) .
C37 C42 1.408(3) .
C38 C39 1.368(4) .
C38 H38 0.9300 .
C39 C40 1.373(4) .
C39 H39 0.9300 .
C40 C41 1.386(3) .
C40 H40 0.9300 .
C41 C42 1.403(3) .
C41 C29 1.524(3) 3_765
C42 N2 1.425(2) .
N1 C17 1.431(2) 2_645
N1 C17 1.431(2) 3_765
N2 C42 1.425(2) 2_645
N2 C42 1.425(2) 3_765
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_4
C7 C2 C3 C4 -0.1(6) . .
C1 C2 C3 C4 179.7(4) . .
C2 C3 C4 C5 0.0(6) . .
C3 C4 C5 C6 -0.2(5) . .
C3 C4 C5 C8 179.2(3) . .
C4 C5 C6 C7 0.5(4) . .
C8 C5 C6 C7 -178.9(3) . .
C5 C6 C7 C2 -0.6(5) . .
C3 C2 C7 C6 0.4(5) . .
C1 C2 C7 C6 -179.4(3) . .
C4 C5 C8 C18 -119.2(3) . 3_765
C6 C5 C8 C18 60.2(3) . 3_765
C4 C5 C8 C16 121.1(3) . .
C6 C5 C8 C16 -59.6(3) . .
C4 C5 C8 C9 1.2(4) . .
C6 C5 C8 C9 -179.5(3) . .
C18 C8 C9 C14 27.0(4) 3_765 .
C16 C8 C9 C14 141.9(3) . .
C5 C8 C9 C14 -95.7(4) . .
C18 C8 C9 C10 -150.8(3) 3_765 .
C16 C8 C9 C10 -36.0(4) . .
C5 C8 C9 C10 86.4(4) . .
C14 C9 C10 C11 1.5(6) . .
C8 C9 C10 C11 179.6(4) . .
C9 C10 C11 C12 -0.1(8) . .
C10 C11 C12 C13 -0.7(8) . .
C10 C11 C12 C15 -178.8(5) . .
C11 C12 C13 C14 0.1(8) . .
C15 C12 C13 C14 178.0(5) . .
C10 C9 C14 C13 -2.2(7) . .
C8 C9 C14 C13 179.8(4) . .
C12 C13 C14 C9 1.5(9) . .
C18 C8 C16 C21 -148.9(2) 3_765 .
C5 C8 C16 C21 -26.5(3) . .
C9 C8 C16 C21 96.1(3) . .
C18 C8 C16 C17 41.1(3) 3_765 .
C5 C8 C16 C17 163.4(2) . .
C9 C8 C16 C17 -73.9(3) . .
C21 C16 C17 C18 -8.3(3) . .
C8 C16 C17 C18 162.1(2) . .
C21 C16 C17 N1 174.9(2) . .
C8 C16 C17 N1 -14.8(3) . .
C16 C17 C18 C19 8.3(3) . .
N1 C17 C18 C19 -174.9(2) . .
C16 C17 C18 C8 -163.3(2) . 2_645
N1 C17 C18 C8 13.5(3) . 2_645
C17 C18 C19 C20 -2.5(4) . .
C8 C18 C19 C20 168.9(2) 2_645 .
C18 C19 C20 C21 -3.4(4) . .
C19 C20 C21 C16 3.4(4) . .
C17 C16 C21 C20 2.4(4) . .
C8 C16 C21 C20 -167.7(2) . .
C28 C23 C24 C25 -1.0(5) . .
C22 C23 C24 C25 178.3(3) . .
C23 C24 C25 C26 0.9(5) . .
C24 C25 C26 C27 -0.7(4) . .
C24 C25 C26 C29 -175.8(3) . .
C25 C26 C27 C28 0.8(4) . .
C29 C26 C27 C28 175.7(2) . .
C24 C23 C28 C27 1.2(4) . .
C22 C23 C28 C27 -178.1(3) . .
C26 C27 C28 C23 -1.1(4) . .
C27 C26 C29 C37 134.5(2) . .
C25 C26 C29 C37 -50.7(3) . .
C27 C26 C29 C41 -105.3(3) . 2_645
C25 C26 C29 C41 69.5(3) . 2_645
C27 C26 C29 C30 16.5(3) . .
C25 C26 C29 C30 -168.7(2) . .
C37 C29 C30 C31 116.9(2) . .
C41 C29 C30 C31 1.8(3) 2_645 .
C26 C29 C30 C31 -120.3(2) . .
C37 C29 C30 C35 -61.2(3) . .
C41 C29 C30 C35 -176.3(2) 2_645 .
C26 C29 C30 C35 61.6(3) . .
C35 C30 C31 C32 0.6(4) . .
C29 C30 C31 C32 -177.6(2) . .
C30 C31 C32 C33 -1.1(4) . .
C31 C32 C33 C34 1.1(4) . .
C31 C32 C33 C36 178.8(3) . .
C32 C33 C34 C35 -0.7(4) . .
C36 C33 C34 C35 -178.5(3) . .
C33 C34 C35 C30 0.4(4) . .
C31 C30 C35 C34 -0.3(4) . .
C29 C30 C35 C34 178.0(2) . .
C41 C29 C37 C38 -148.9(2) 2_645 .
C26 C29 C37 C38 -27.3(3) . .
C30 C29 C37 C38 94.6(2) . .
C41 C29 C37 C42 41.6(3) 2_645 .
C26 C29 C37 C42 163.2(2) . .
C30 C29 C37 C42 -74.9(2) . .
C42 C37 C38 C39 2.4(4) . .
C29 C37 C38 C39 -167.1(2) . .
C37 C38 C39 C40 3.8(4) . .
C38 C39 C40 C41 -3.4(4) . .
C39 C40 C41 C42 -3.1(4) . .
C39 C40 C41 C29 169.6(2) . 3_765
C40 C41 C42 C37 9.2(3) . .
C29 C41 C42 C37 -163.7(2) 3_765 .
C40 C41 C42 N2 -174.3(2) . .
C29 C41 C42 N2 12.8(3) 3_765 .
C38 C37 C42 C41 -8.9(3) . .
C29 C37 C42 C41 161.0(2) . .
C38 C37 C42 N2 174.6(2) . .
C29 C37 C42 N2 -15.5(3) . .
C18 C17 N1 C17 17.3(4) . 2_645
C16 C17 N1 C17 -165.86(16) . 2_645
C18 C17 N1 C17 166.57(16) . 3_765
C16 C17 N1 C17 -16.6(4) . 3_765
C41 C42 N2 C42 167.30(16) . 2_645
C37 C42 N2 C42 -16.2(4) . 2_645
C41 C42 N2 C42 17.5(4) . 3_765
C37 C42 N2 C42 -166.00(15) . 3_765
