#------------------------------------------------------------------------------
#$Date: 2019-11-28 17:42:43 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/85/7238530.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_7238530
loop_
_publ_author_name
'Li, Ye-Xin'
'Zhou, Hong-Bo'
'Miao, Jin-Ling'
'Sun, Guo-Xin'
'Li, Guo-Bao'
'Nie, Yong'
'Chen, Chang-Long'
'Chen, Zhi'
'Tao, Xu-Tang'
_publ_section_title
;
 Conformation twisting induced orientational disorder, polymorphism and
 solid-state emission properties of 1-(9-anthryl)-2-(1-naphthyl)ethylene
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8286
_journal_paper_doi               10.1039/c2ce26098k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '1.5(C26 H18)'
_chemical_formula_sum            'C39 H27'
_chemical_formula_weight         495.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-03-23
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                105.370(6)
_cell_angle_beta                 90.852(5)
_cell_angle_gamma                91.274(5)
_cell_formula_units_Z            2
_cell_length_a                   6.6211(4)
_cell_length_b                   12.0765(8)
_cell_length_c                   17.3375(11)
_cell_measurement_reflns_used    4228
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9002
_cell_measurement_theta_min      3.2797
_cell_volume                     1336.08(15)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
1 omega -11.00 86.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 17.1176 77.0000 90.0000 97

#__ type_ start__ end____ width___ exp.time_
2 omega -49.00 46.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 17.1176 -77.0000 -30.0000 95

#__ type_ start__ end____ width___ exp.time_
3 omega -54.00 43.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 17.1176 -37.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
4 omega -72.00 -35.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- -19.3051 117.0000 169.0000 37

#__ type_ start__ end____ width___ exp.time_
5 omega 34.00 93.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 17.1176 179.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
6 omega -9.00 53.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 17.1176 37.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
7 omega -9.00 90.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 17.1176 37.0000 -30.0000 99
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0646675000
_diffrn_orient_matrix_UB_12      0.0223052000
_diffrn_orient_matrix_UB_13      -0.0248752000
_diffrn_orient_matrix_UB_21      0.0309520000
_diffrn_orient_matrix_UB_22      -0.0429554000
_diffrn_orient_matrix_UB_23      -0.0338926000
_diffrn_orient_matrix_UB_31      -0.0796705000
_diffrn_orient_matrix_UB_32      -0.0370188000
_diffrn_orient_matrix_UB_33      0.0057938000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13788
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0066(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0661
_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)+(0.0278P)²+0.6274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                3123
_reflns_number_total             5463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26098k.txt
_cod_data_source_block           40a
_cod_database_code               7238530
_chemical_oxdiff_formula         'C H'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
C17 C 0.5930(4) 0.3599(2) 0.02988(14) 0.0425(6) Uani 1 1 d . . .
C8 C 1.2641(4) -0.0105(2) -0.23734(14) 0.0463(6) Uani 1 1 d . . .
C7 C 1.3080(4) 0.0585(2) -0.28800(15) 0.0503(7) Uani 1 1 d . . .
H7 H 1.4240 0.0452 -0.3183 0.060 Uiso 1 1 calc R . .
C1 C 1.0037(4) 0.1675(2) -0.24772(14) 0.0470(6) Uani 1 1 d . . .
C14 C 0.9605(4) 0.1017(2) -0.19379(14) 0.0458(6) Uani 1 1 d . . .
C13 C 1.0872(4) 0.0108(2) -0.18924(14) 0.0455(6) Uani 1 1 d . . .
C26 C 0.5869(4) 0.2567(2) -0.03327(14) 0.0458(6) Uani 1 1 d . . .
C22 C 0.4248(4) 0.3869(2) 0.08119(14) 0.0472(6) Uani 1 1 d . . .
C6 C 1.1839(4) 0.1464(2) -0.29446(14) 0.0497(6) Uani 1 1 d . . .
C18 C 0.7619(4) 0.4377(2) 0.04601(16) 0.0565(7) Uani 1 1 d . . .
H18 H 0.8746 0.4217 0.0140 0.068 Uiso 1 1 calc R . .
C25 C 0.4178(4) 0.1858(3) -0.04281(16) 0.0594(8) Uani 1 1 d . . .
H25 H 0.4123 0.1183 -0.0841 0.071 Uiso 1 1 calc R . .
C9 C 1.3943(4) -0.0992(2) -0.22907(17) 0.0580(7) Uani 1 1 d . . .
H9 H 1.5076 -0.1148 -0.2608 0.070 Uiso 1 1 calc R . .
C23 C 0.2566(4) 0.3112(3) 0.06830(16) 0.0595(8) Uani 1 1 d . . .
H23 H 0.1459 0.3287 0.1014 0.071 Uiso 1 1 calc R . .
C16 C 0.7540(4) 0.2263(2) -0.08908(15) 0.0520(7) Uani 1 1 d . . .
H16 H 0.8478 0.2851 -0.0884 0.062 Uiso 1 1 calc R . .
C15 C 0.7877(4) 0.1279(2) -0.13934(16) 0.0553(7) Uani 1 1 d . . .
H15 H 0.6945 0.0684 -0.1413 0.066 Uiso 1 1 calc R . .
C5 C 1.2286(5) 0.2161(2) -0.34687(16) 0.0635(8) Uani 1 1 d . . .
H5 H 1.3450 0.2031 -0.3769 0.076 Uiso 1 1 calc R . .
C12 C 1.0552(4) -0.0572(2) -0.13501(17) 0.0607(8) Uani 1 1 d . . .
H12 H 0.9424 -0.0449 -0.1029 0.073 Uiso 1 1 calc R . .
C2 C 0.8764(5) 0.2551(3) -0.26004(16) 0.0654(8) Uani 1 1 d . . .
H2 H 0.7560 0.2685 -0.2326 0.078 Uiso 1 1 calc R . .
C21 C 0.4308(5) 0.4896(3) 0.14368(16) 0.0632(8) Uani 1 1 d . . .
H21 H 0.3200 0.5080 0.1766 0.076 Uiso 1 1 calc R . .
C3 C 0.9257(6) 0.3192(3) -0.31052(18) 0.0802(10) Uani 1 1 d . . .
H3 H 0.8396 0.3762 -0.3166 0.096 Uiso 1 1 calc R . .
C10 C 1.3571(5) -0.1607(3) -0.17653(19) 0.0712(9) Uani 1 1 d . . .
H10 H 1.4452 -0.2175 -0.1716 0.085 Uiso 1 1 calc R . .
C11 C 1.1847(5) -0.1393(3) -0.1290(2) 0.0719(9) Uani 1 1 d . . .
H11 H 1.1595 -0.1824 -0.0928 0.086 Uiso 1 1 calc R . .
C20 C 0.5940(5) 0.5614(3) 0.15657(18) 0.0733(9) Uani 1 1 d . . .
H20 H 0.5951 0.6285 0.1981 0.088 Uiso 1 1 calc R . .
C24 C 0.2531(4) 0.2129(3) 0.00835(17) 0.0646(8) Uani 1 1 d . . .
H24 H 0.1411 0.1631 0.0010 0.078 Uiso 1 1 calc R . .
C19 C 0.7623(5) 0.5350(3) 0.10733(18) 0.0712(9) Uani 1 1 d . . .
H19 H 0.8749 0.5845 0.1167 0.085 Uiso 1 1 calc R . .
C4 C 1.1051(5) 0.3009(3) -0.35385(18) 0.0763(10) Uani 1 1 d . . .
H4 H 1.1390 0.3470 -0.3873 0.092 Uiso 1 1 calc R . .
C37 C 0.5791(4) 0.0423(2) 0.50670(16) 0.0523(7) Uani 1 1 d . . .
C32 C 1.0072(5) 0.4141(3) 0.4261(2) 0.0694(9) Uani 1 1 d . . .
C39 C 0.3769(5) 0.1554(3) 0.43910(18) 0.0688(9) Uani 1 1 d . C .
H39 H 0.3604 0.2210 0.4215 0.083 Uiso 1 1 calc R . .
C33 C 0.8434(5) 0.4192(3) 0.4768(2) 0.0759(10) Uani 1 1 d . . .
H33 H 0.7391 0.3644 0.4621 0.091 Uiso 0.50 1 calc PR A 1
C27 C 1.1680(5) 0.4958(3) 0.4511(2) 0.0667(8) Uani 1 1 d . . .
C28 C 1.3381(6) 0.4871(4) 0.4007(3) 0.0935(12) Uani 1 1 d . . .
H28 H 1.4471 0.5383 0.4168 0.112 Uiso 1 1 calc R . .
C36 C 0.7548(5) 0.0250(2) 0.54835(17) 0.0638(8) Uani 1 1 d . . .
H36 H 0.8585 0.0805 0.5583 0.077 Uiso 1 1 calc R . .
C40 C 0.2234(5) 0.0716(3) 0.42545(18) 0.0701(9) Uani 1 1 d . . .
H40 H 0.1055 0.0812 0.3984 0.084 Uiso 1 1 calc R . .
C29 C 1.3450(9) 0.4076(5) 0.3311(3) 0.1204(17) Uani 1 1 d . . .
H29 H 1.4591 0.4038 0.2999 0.144 Uiso 1 1 calc R C .
C30 C 1.1838(11) 0.3295(5) 0.3039(3) 0.129(2) Uani 1 1 d . . .
H30 H 1.1890 0.2764 0.2542 0.155 Uiso 1 1 calc R . .
C31 C 1.0203(7) 0.3314(3) 0.3500(3) 0.0967(13) Uani 1 1 d . . .
H31 H 0.9148 0.2782 0.3321 0.116 Uiso 1 1 calc R C .
C38 C 0.5514(5) 0.1421(2) 0.47804(17) 0.0605(8) Uani 1 1 d . . .
H38 H 0.6535 0.1984 0.4861 0.05(3) Uiso 0.50 1 calc PR B 1
C35 C 0.6897(9) 0.2348(7) 0.4880(3) 0.0567(18) Uani 0.50 1 d P C 2
H35 H 0.7966 0.2312 0.5225 0.068 Uiso 0.50 1 calc PR C 2
C34 C 0.7027(10) 0.3207(5) 0.4614(5) 0.111(3) Uani 0.50 1 d P C 2
H34 H 0.6018 0.3225 0.4238 0.133 Uiso 0.50 1 calc PR C 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'
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
C26 C17 C22 119.4(2) . .
C18 C17 C26 123.2(2) . .
C18 C17 C22 117.4(2) . .
C7 C8 C13 119.4(2) . .
C7 C8 C9 121.9(2) . .
C9 C8 C13 118.6(2) . .
C8 C7 H7 119.1 . .
C6 C7 C8 121.8(2) . .
C6 C7 H7 119.1 . .
C14 C1 C6 119.7(2) . .
C14 C1 C2 123.4(2) . .
C2 C1 C6 116.9(2) . .
C1 C14 C13 119.9(2) . .
C1 C14 C15 121.2(2) . .
C13 C14 C15 118.8(2) . .
C14 C13 C8 119.7(2) . .
C14 C13 C12 122.8(2) . .
C12 C13 C8 117.4(2) . .
C17 C26 C16 121.5(2) . .
C25 C26 C17 118.7(2) . .
C25 C26 C16 119.8(2) . .
C23 C22 C17 119.2(2) . .
C23 C22 C21 121.5(2) . .
C21 C22 C17 119.4(2) . .
C7 C6 C1 119.4(2) . .
C7 C6 C5 121.6(2) . .
C5 C6 C1 119.0(2) . .
C17 C18 H18 119.3 . .
C19 C18 C17 121.4(3) . .
C19 C18 H18 119.3 . .
C26 C25 H25 119.3 . .
C26 C25 C24 121.5(3) . .
C24 C25 H25 119.3 . .
C8 C9 H9 119.3 . .
C10 C9 C8 121.5(3) . .
C10 C9 H9 119.3 . .
C22 C23 H23 119.6 . .
C24 C23 C22 120.9(2) . .
C24 C23 H23 119.6 . .
C26 C16 H16 115.8 . .
C15 C16 C26 128.3(2) . .
C15 C16 H16 115.8 . .
C14 C15 H15 117.0 . .
C16 C15 C14 126.1(3) . .
C16 C15 H15 117.0 . .
C6 C5 H5 119.3 . .
C4 C5 C6 121.4(3) . .
C4 C5 H5 119.3 . .
C13 C12 H12 119.2 . .
C11 C12 C13 121.6(3) . .
C11 C12 H12 119.2 . .
C1 C2 H2 119.1 . .
C3 C2 C1 121.9(3) . .
C3 C2 H2 119.1 . .
C22 C21 H21 119.4 . .
C20 C21 C22 121.3(3) . .
C20 C21 H21 119.4 . .
C2 C3 H3 119.5 . .
C2 C3 C4 120.9(3) . .
C4 C3 H3 119.5 . .
C9 C10 H10 120.0 . .
C9 C10 C11 119.9(3) . .
C11 C10 H10 120.0 . .
C12 C11 C10 121.0(3) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C21 C20 H20 120.0 . .
C21 C20 C19 120.1(3) . .
C19 C20 H20 120.0 . .
C25 C24 H24 119.8 . .
C23 C24 C25 120.4(3) . .
C23 C24 H24 119.8 . .
C18 C19 C20 120.5(3) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C37 C37 C38 118.4(3) 2_656 .
C36 C37 C37 118.5(3) . 2_656
C36 C37 C38 123.1(3) . .
C33 C32 C27 118.1(3) . .
C33 C32 C31 123.5(4) . .
C27 C32 C31 118.3(4) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C38 C39 C40 120.6(3) . .
C32 C33 H33 119.1 . .
C32 C33 C34 118.2(5) . .
C27 C33 C32 121.9(3) 2_766 .
C27 C33 H33 119.1 2_766 .
C27 C33 C34 118.8(5) 2_766 .
C34 C33 H33 10.8 . .
C32 C27 C28 117.8(4) . .
C33 C27 C32 120.0(3) 2_766 .
C33 C27 C28 122.3(4) 2_766 .
C27 C28 H28 119.1 . .
C29 C28 C27 121.7(5) . .
C29 C28 H28 119.1 . .
C37 C36 H36 119.2 . .
C40 C36 C37 121.6(3) 2_656 .
C40 C36 H36 119.2 2_656 .
C39 C40 H40 119.9 . .
C36 C40 C39 120.3(3) 2_656 .
C36 C40 H40 119.9 2_656 .
C28 C29 H29 119.4 . .
C28 C29 C30 121.2(5) . .
C30 C29 H29 119.4 . .
C29 C30 H30 120.0 . .
C31 C30 C29 119.9(5) . .
C31 C30 H30 120.0 . .
C32 C31 H31 119.5 . .
C30 C31 C32 121.0(4) . .
C30 C31 H31 119.5 . .
C37 C38 H38 119.6 . .
C39 C38 C37 120.7(3) . .
C39 C38 H38 119.6 . .
C39 C38 C35 113.5(3) . .
C35 C38 C37 125.7(4) . .
C35 C38 H38 6.3 . .
C38 C35 H35 112.5 . .
C34 C35 C38 135.0(6) . .
C34 C35 H35 112.5 . .
C33 C34 H34 113.3 . .
C35 C34 C33 133.3(6) . .
C35 C34 H34 113.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C17 C26 1.424(3) .
C17 C22 1.425(3) .
C17 C18 1.420(3) .
C8 C7 1.392(3) .
C8 C13 1.436(3) .
C8 C9 1.424(3) .
C7 H7 0.9300 .
C7 C6 1.384(3) .
C1 C14 1.407(3) .
C1 C6 1.441(3) .
C1 C2 1.424(3) .
C14 C13 1.413(3) .
C14 C15 1.480(3) .
C13 C12 1.418(3) .
C26 C25 1.375(3) .
C26 C16 1.469(3) .
C22 C23 1.402(4) .
C22 C21 1.413(4) .
C6 C5 1.423(3) .
C18 H18 0.9300 .
C18 C19 1.360(4) .
C25 H25 0.9300 .
C25 C24 1.405(3) .
C9 H9 0.9300 .
C9 C10 1.341(4) .
C23 H23 0.9300 .
C23 C24 1.354(4) .
C16 H16 0.9300 .
C16 C15 1.300(3) .
C15 H15 0.9300 .
C5 H5 0.9300 .
C5 C4 1.353(4) .
C12 H12 0.9300 .
C12 C11 1.349(4) .
C2 H2 0.9300 .
C2 C3 1.352(4) .
C21 H21 0.9300 .
C21 C20 1.349(4) .
C3 H3 0.9300 .
C3 C4 1.405(4) .
C10 H10 0.9300 .
C10 C11 1.407(4) .
C11 H11 0.9300 .
C20 H20 0.9300 .
C20 C19 1.404(4) .
C24 H24 0.9300 .
C19 H19 0.9300 .
C4 H4 0.9300 .
C37 C37 1.419(5) 2_656
C37 C36 1.409(4) .
C37 C38 1.435(4) .
C32 C33 1.398(5) .
C32 C27 1.417(4) .
C32 C31 1.433(5) .
C39 H39 0.9300 .
C39 C40 1.390(4) .
C39 C38 1.363(4) .
C33 H33 0.9300 .
C33 C27 1.395(4) 2_766
C33 C34 1.459(6) .
C27 C33 1.395(4) 2_766
C27 C28 1.425(5) .
C28 H28 0.9300 .
C28 C29 1.331(6) .
C36 H36 0.9300 .
C36 C40 1.368(4) 2_656
C40 C36 1.368(4) 2_656
C40 H40 0.9300 .
C29 H29 0.9300 .
C29 C30 1.398(7) .
C30 H30 0.9300 .
C30 C31 1.353(6) .
C31 H31 0.9300 .
C38 H38 0.9300 .
C38 C35 1.403(9) .
C35 H35 0.9300 .
C35 C34 1.243(9) .
C34 H34 0.9300 .
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
C17 C26 C25 C24 -0.3(4) . .
C17 C26 C16 C15 166.1(3) . .
C17 C22 C23 C24 0.5(4) . .
C17 C22 C21 C20 -1.2(4) . .
C17 C18 C19 C20 -0.1(5) . .
C8 C7 C6 C1 -0.1(4) . .
C8 C7 C6 C5 -179.4(2) . .
C8 C13 C12 C11 -0.4(4) . .
C8 C9 C10 C11 0.9(5) . .
C7 C8 C13 C14 -0.1(4) . .
C7 C8 C13 C12 -176.3(2) . .
C7 C8 C9 C10 175.9(3) . .
C7 C6 C5 C4 179.0(3) . .
C1 C14 C13 C8 2.6(4) . .
C1 C14 C13 C12 178.5(2) . .
C1 C14 C15 C16 -54.9(4) . .
C1 C6 C5 C4 -0.3(4) . .
C1 C2 C3 C4 0.7(5) . .
C14 C1 C6 C7 2.6(4) . .
C14 C1 C6 C5 -178.1(2) . .
C14 C1 C2 C3 177.9(3) . .
C14 C13 C12 C11 -176.4(3) . .
C13 C8 C7 C6 -1.1(4) . .
C13 C8 C9 C10 -1.4(4) . .
C13 C14 C15 C16 123.1(3) . .
C13 C12 C11 C10 0.0(5) . .
C26 C17 C22 C23 0.0(3) . .
C26 C17 C22 C21 -179.8(2) . .
C26 C17 C18 C19 -179.5(3) . .
C26 C25 C24 C23 0.7(5) . .
C26 C16 C15 C14 -179.3(3) . .
C22 C17 C26 C25 -0.1(4) . .
C22 C17 C26 C16 178.4(2) . .
C22 C17 C18 C19 -0.9(4) . .
C22 C23 C24 C25 -0.8(5) . .
C22 C21 C20 C19 0.1(5) . .
C6 C1 C14 C13 -3.8(4) . .
C6 C1 C14 C15 174.2(2) . .
C6 C1 C2 C3 -2.8(4) . .
C6 C5 C4 C3 -1.9(5) . .
C18 C17 C26 C25 178.6(2) . .
C18 C17 C26 C16 -3.0(4) . .
C18 C17 C22 C23 -178.7(2) . .
C18 C17 C22 C21 1.5(3) . .
C25 C26 C16 C15 -15.4(4) . .
C9 C8 C7 C6 -178.4(2) . .
C9 C8 C13 C14 177.2(2) . .
C9 C8 C13 C12 1.1(4) . .
C9 C10 C11 C12 -0.2(5) . .
C23 C22 C21 C20 179.1(3) . .
C16 C26 C25 C24 -178.7(3) . .
C15 C14 C13 C8 -175.4(2) . .
C15 C14 C13 C12 0.5(4) . .
C2 C1 C14 C13 175.5(2) . .
C2 C1 C14 C15 -6.5(4) . .
C2 C1 C6 C7 -176.8(2) . .
C2 C1 C6 C5 2.6(4) . .
C2 C3 C4 C5 1.7(5) . .
C21 C22 C23 C24 -179.8(3) . .
C21 C20 C19 C18 0.5(5) . .
C37 C37 C36 C40 1.1(5) 2_656 2_656
C37 C37 C38 C39 0.2(4) 2_656 .
C37 C37 C38 C35 178.3(4) 2_656 .
C37 C38 C35 C34 171.1(8) . .
C32 C33 C34 C35 94.6(11) . .
C32 C27 C28 C29 2.1(5) . .
C39 C38 C35 C34 -10.7(10) . .
C33 C32 C27 C33 -2.2(5) . 2_766
C33 C32 C27 C28 177.5(3) . .
C33 C32 C31 C30 -179.2(3) . .
C33 C27 C28 C29 -178.2(3) 2_766 .
C27 C32 C33 C27 2.2(5) . 2_766
C27 C32 C33 C34 -165.5(4) . .
C27 C32 C31 C30 1.5(5) . .
C27 C33 C34 C35 -73.6(11) 2_766 .
C27 C28 C29 C30 0.7(6) . .
C28 C29 C30 C31 -2.5(7) . .
C36 C37 C38 C39 -179.0(3) . .
C36 C37 C38 C35 -0.9(5) . .
C40 C39 C38 C37 -0.9(4) . .
C40 C39 C38 C35 -179.2(3) . .
C29 C30 C31 C32 1.4(6) . .
C31 C32 C33 C27 -177.1(3) . 2_766
C31 C32 C33 C34 15.1(5) . .
C31 C32 C27 C33 177.2(3) . 2_766
C31 C32 C27 C28 -3.1(4) . .
C38 C37 C36 C40 -179.7(3) . 2_656
C38 C39 C40 C36 0.6(4) . 2_656
C38 C35 C34 C33 175.7(7) . .
