#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/35/7103546.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_7103546
loop_
_publ_author_name
'Tobisu, Mamoru'
'Hyodo, Isao'
'Onoe, Masahiro'
'Chatani, Naoto'
_publ_section_title
;
 Rhodium-catalysed anomalous dimerization of styrenes involving the
 cleavage of the ortho C-H bond.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6013
_journal_page_last               6015
_journal_paper_doi               10.1039/b806285d
_journal_year                    2008
_chemical_formula_sum            'C44 H32'
_chemical_formula_weight         560.70
_chemical_name_common
(E)-9-(4-(5-(anthracen-9-yl)-2-ethylstyryl)phenyl)anthracene
_chemical_name_systematic
; (E)-9-(4-(5-(anthracen-9-yl)-2-ethylstyryl)phenyl)anthracene

;
_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                96.9557(7)
_cell_angle_beta                 96.5045(7)
_cell_angle_gamma                100.6850(7)
_cell_formula_units_Z            4
_cell_length_a                   11.4861(2)
_cell_length_b                   12.8423(2)
_cell_length_c                   21.3357(4)
_cell_measurement_reflns_used    11498
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      71.75
_cell_measurement_theta_min      3.54
_cell_volume                     3039.99(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57689
_diffrn_reflns_theta_full        71.75
_diffrn_reflns_theta_max         71.75
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9495
_exptl_absorpt_correction_T_min  0.9163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         11498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.0898
_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)+(0.1536P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2954
_reflns_number_gt                4723
_reflns_number_total             11498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806285d.txt
_cod_data_source_block
(E)-9-(4-(5-(anthracen-9-yl)-2-ethylstyryl)phenyl)anthracene
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103546
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
C1 C -0.0677(4) 0.2656(3) 0.5209(2) 0.0714(11) Uani 1 1 d . . .
H1 H -0.0072 0.2348 0.5413 0.086 Uiso 1 1 calc R . .
C2 C -0.0364(4) 0.3447(3) 0.4852(2) 0.0781(12) Uani 1 1 d . . .
H2 H 0.0453 0.3676 0.4805 0.094 Uiso 1 1 calc R . .
C3 C -0.1243(4) 0.3929(3) 0.4549(2) 0.0739(12) Uani 1 1 d . . .
H3 H -0.1014 0.4470 0.4294 0.089 Uiso 1 1 calc R . .
C4 C -0.2405(4) 0.3625(3) 0.46191(19) 0.0707(11) Uani 1 1 d . . .
H4 H -0.2981 0.3972 0.4422 0.085 Uiso 1 1 calc R . .
C5 C -0.2788(4) 0.2793(3) 0.49832(18) 0.0613(10) Uani 1 1 d . . .
C6 C -0.1901(3) 0.2281(3) 0.52849(18) 0.0606(10) Uani 1 1 d . . .
C7 C -0.2269(3) 0.1439(3) 0.56354(18) 0.0601(10) Uani 1 1 d . . .
C8 C -0.3470(4) 0.1139(3) 0.57088(17) 0.0596(10) Uani 1 1 d . . .
C9 C -0.4351(4) 0.1668(3) 0.54195(18) 0.0634(10) Uani 1 1 d . . .
C10 C -0.3982(4) 0.2468(3) 0.50604(18) 0.0648(10) Uani 1 1 d . . .
H5 H -0.4563 0.2805 0.4861 0.078 Uiso 1 1 calc R . .
C11 C -0.3890(4) 0.0319(3) 0.60705(18) 0.0701(11) Uani 1 1 d . . .
H6 H -0.3334 -0.0045 0.6268 0.084 Uiso 1 1 calc R . .
C12 C -0.5067(4) 0.0041(4) 0.6141(2) 0.0781(12) Uani 1 1 d . . .
H7 H -0.5314 -0.0511 0.6386 0.094 Uiso 1 1 calc R . .
C13 C -0.5923(4) 0.0562(4) 0.5856(2) 0.0801(13) Uani 1 1 d . . .
H8 H -0.6741 0.0361 0.5909 0.096 Uiso 1 1 calc R . .
C14 C -0.5575(4) 0.1347(3) 0.5508(2) 0.0744(12) Uani 1 1 d . . .
H9 H -0.6157 0.1693 0.5317 0.089 Uiso 1 1 calc R . .
C15 C -0.1361(3) 0.0870(3) 0.5910(2) 0.0641(10) Uani 1 1 d . . .
C16 C -0.1117(4) -0.0017(4) 0.5571(2) 0.1018(17) Uani 1 1 d . . .
H10 H -0.1563 -0.0292 0.5163 0.122 Uiso 1 1 calc R . .
C17 C -0.0226(5) -0.0533(4) 0.5810(2) 0.1015(17) Uani 1 1 d . . .
H11 H -0.0078 -0.1144 0.5558 0.122 Uiso 1 1 calc R . .
C18 C 0.0441(4) -0.0174(3) 0.6401(2) 0.0644(10) Uani 1 1 d . . .
C19 C 0.0166(4) 0.0700(3) 0.6749(2) 0.0721(12) Uani 1 1 d . . .
H12 H 0.0596 0.0968 0.7162 0.087 Uiso 1 1 calc R . .
C20 C -0.0732(4) 0.1196(3) 0.6509(2) 0.0712(11) Uani 1 1 d . . .
H13 H -0.0914 0.1783 0.6769 0.085 Uiso 1 1 calc R . .
C21 C 0.1403(4) -0.0706(3) 0.6619(2) 0.0694(11) Uani 1 1 d . . .
H14 H 0.1477 -0.1330 0.6350 0.083 Uiso 1 1 calc R . .
C22 C 0.2183(4) -0.0418(3) 0.7148(2) 0.0677(11) Uani 1 1 d . . .
H15 H 0.2095 0.0193 0.7423 0.081 Uiso 1 1 calc R . .
C23 C 0.3165(3) -0.0935(3) 0.73556(19) 0.0629(10) Uani 1 1 d . . .
C24 C 0.3224(3) -0.1952(3) 0.70530(19) 0.0622(10) Uani 1 1 d . . .
H16 H 0.2605 -0.2302 0.6720 0.075 Uiso 1 1 calc R . .
C25 C 0.4150(3) -0.2470(3) 0.72195(19) 0.0623(10) Uani 1 1 d . . .
C26 C 0.5022(4) -0.1974(3) 0.77355(19) 0.0654(11) Uani 1 1 d . . .
H17 H 0.5641 -0.2324 0.7877 0.078 Uiso 1 1 calc R . .
C27 C 0.4974(4) -0.0969(3) 0.8038(2) 0.0680(11) Uani 1 1 d . . .
H18 H 0.5575 -0.0637 0.8384 0.082 Uiso 1 1 calc R . .
C28 C 0.4081(4) -0.0426(3) 0.78545(19) 0.0644(11) Uani 1 1 d . B .
C29 C 0.2403(4) -0.4466(3) 0.7203(2) 0.0728(12) Uani 1 1 d . . .
H19 H 0.2344 -0.3833 0.7468 0.087 Uiso 1 1 calc R . .
C30 C 0.1566(4) -0.5372(4) 0.7179(2) 0.0825(13) Uani 1 1 d . . .
H20 H 0.0921 -0.5362 0.7421 0.099 Uiso 1 1 calc R . .
C31 C 0.1641(4) -0.6329(4) 0.6799(2) 0.0881(14) Uani 1 1 d . . .
H21 H 0.1043 -0.6955 0.6784 0.106 Uiso 1 1 calc R . .
C32 C 0.2560(4) -0.6364(4) 0.6456(2) 0.0831(13) Uani 1 1 d . . .
H22 H 0.2616 -0.7022 0.6216 0.100 Uiso 1 1 calc R . .
C33 C 0.3446(4) -0.5422(3) 0.6449(2) 0.0697(11) Uani 1 1 d . . .
C34 C 0.3366(4) -0.4446(3) 0.68388(19) 0.0631(10) Uani 1 1 d . . .
C35 C 0.4228(3) -0.3506(3) 0.68421(18) 0.0609(10) Uani 1 1 d . . .
C36 C 0.5154(4) -0.3520(3) 0.64593(19) 0.0631(10) Uani 1 1 d . . .
C37 C 0.5205(4) -0.4505(4) 0.60661(19) 0.0679(11) Uani 1 1 d . . .
C38 C 0.4361(4) -0.5424(4) 0.6083(2) 0.0720(12) Uani 1 1 d . . .
H23 H 0.4415 -0.6074 0.5835 0.086 Uiso 1 1 calc R . .
C39 C 0.6015(3) -0.2589(3) 0.64185(19) 0.0669(11) Uani 1 1 d . . .
H24 H 0.5984 -0.1930 0.6666 0.080 Uiso 1 1 calc R . .
C40 C 0.6887(4) -0.2615(4) 0.6033(2) 0.0779(12) Uani 1 1 d . . .
H25 H 0.7462 -0.1984 0.6023 0.093 Uiso 1 1 calc R . .
C41 C 0.6933(4) -0.3587(4) 0.5647(2) 0.0821(13) Uani 1 1 d . . .
H26 H 0.7530 -0.3602 0.5374 0.098 Uiso 1 1 calc R . .
C42 C 0.6132(4) -0.4482(4) 0.5669(2) 0.0781(12) Uani 1 1 d . . .
H27 H 0.6182 -0.5124 0.5411 0.094 Uiso 1 1 calc R . .
C43 C 0.4153(4) 0.0718(3) 0.8168(2) 0.0788(13) Uani 1 1 d . . .
H55 H 0.3336 0.0825 0.8219 0.095 Uiso 0.50 1 calc PR A 1
H56 H 0.4621 0.0826 0.8598 0.095 Uiso 0.50 1 calc PR A 1
H57 H 0.3428 0.0729 0.8377 0.095 Uiso 0.50 1 calc PR A 2
H58 H 0.4115 0.1170 0.7825 0.095 Uiso 0.50 1 calc PR A 2
C44 C 0.4710(8) 0.1521(6) 0.7800(4) 0.081(3) Uani 0.50 1 d P B 1
H64 H 0.5512 0.1409 0.7738 0.121 Uiso 0.50 1 calc PR B 1
H65 H 0.4768 0.2240 0.8032 0.121 Uiso 0.50 1 calc PR B 1
H66 H 0.4220 0.1452 0.7384 0.121 Uiso 0.50 1 calc PR B 1
C45 C 0.5248(9) 0.1259(10) 0.8666(6) 0.133(4) Uani 0.50 1 d P B 2
H67 H 0.5980 0.1290 0.8467 0.200 Uiso 0.50 1 calc PR B 2
H68 H 0.5291 0.0844 0.9021 0.200 Uiso 0.50 1 calc PR B 2
H69 H 0.5169 0.1988 0.8826 0.200 Uiso 0.50 1 calc PR B 2
C46 C 0.3071(3) -0.7589(3) 0.99244(19) 0.0669(11) Uani 1 1 d . . .
H28 H 0.3727 -0.7262 0.9734 0.080 Uiso 1 1 calc R . .
C47 C 0.3226(4) -0.8353(3) 1.02979(19) 0.0708(11) Uani 1 1 d . . .
H29 H 0.3990 -0.8534 1.0373 0.085 Uiso 1 1 calc R . .
C48 C 0.2265(4) -0.8879(3) 1.05746(19) 0.0723(12) Uani 1 1 d . . .
H30 H 0.2376 -0.9418 1.0831 0.087 Uiso 1 1 calc R . .
C49 C 0.1174(4) -0.8605(3) 1.04696(18) 0.0713(11) Uani 1 1 d . . .
H31 H 0.0526 -0.8970 1.0651 0.086 Uiso 1 1 calc R . .
C50 C 0.0980(3) -0.7799(3) 1.01007(18) 0.0626(10) Uani 1 1 d . . .
C51 C 0.1950(3) -0.7266(3) 0.98095(18) 0.0600(10) Uani 1 1 d . . .
C52 C 0.1759(4) -0.6481(3) 0.94242(18) 0.0622(10) Uani 1 1 d . . .
C53 C 0.0632(3) -0.6210(3) 0.93232(18) 0.0604(10) Uani 1 1 d . . .
C54 C -0.0329(3) -0.6737(3) 0.96201(18) 0.0622(10) Uani 1 1 d . . .
C55 C -0.0133(4) -0.7513(3) 1.00015(18) 0.0685(11) Uani 1 1 d . . .
H32 H -0.0771 -0.7854 1.0198 0.082 Uiso 1 1 calc R . .
C56 C 0.0377(4) -0.5436(3) 0.89360(19) 0.0699(11) Uani 1 1 d . . .
H33 H 0.0999 -0.5075 0.8736 0.084 Uiso 1 1 calc R . .
C57 C -0.0730(4) -0.5193(3) 0.8840(2) 0.0761(12) Uani 1 1 d . . .
H34 H -0.0866 -0.4664 0.8581 0.091 Uiso 1 1 calc R . .
C58 C -0.1669(4) -0.5724(4) 0.9126(2) 0.0776(12) Uani 1 1 d . . .
H35 H -0.2444 -0.5564 0.9053 0.093 Uiso 1 1 calc R . .
C59 C -0.1471(4) -0.6462(3) 0.95036(19) 0.0733(12) Uani 1 1 d . . .
H36 H -0.2113 -0.6808 0.9697 0.088 Uiso 1 1 calc R . .
C60 C 0.2776(3) -0.5938(3) 0.91253(19) 0.0639(11) Uani 1 1 d . . .
C61 C 0.3589(4) -0.5056(3) 0.9447(2) 0.0760(12) Uani 1 1 d . . .
H37 H 0.3471 -0.4759 0.9859 0.091 Uiso 1 1 calc R . .
C62 C 0.4570(4) -0.4592(3) 0.9186(2) 0.0786(13) Uani 1 1 d . . .
H38 H 0.5112 -0.3990 0.9426 0.094 Uiso 1 1 calc R . .
C63 C 0.4788(3) -0.4976(3) 0.8587(2) 0.0633(10) Uani 1 1 d . . .
C64 C 0.3951(4) -0.5846(4) 0.8250(2) 0.0863(14) Uani 1 1 d . . .
H39 H 0.4049 -0.6126 0.7831 0.104 Uiso 1 1 calc R . .
C65 C 0.2978(4) -0.6306(4) 0.8521(2) 0.0849(14) Uani 1 1 d . . .
H40 H 0.2426 -0.6902 0.8280 0.102 Uiso 1 1 calc R . .
C66 C 0.5877(3) -0.4481(3) 0.8348(2) 0.0646(10) Uani 1 1 d . . .
H41 H 0.6382 -0.3890 0.8620 0.078 Uiso 1 1 calc R . .
C67 C 0.6235(3) -0.4770(3) 0.77891(19) 0.0627(10) Uani 1 1 d . . .
H42 H 0.5715 -0.5340 0.7508 0.075 Uiso 1 1 calc R . .
C68 C 0.7350(3) -0.4294(3) 0.75652(18) 0.0579(10) Uani 1 1 d . . .
C69 C 0.8011(3) -0.3282(3) 0.78578(18) 0.0608(10) Uani 1 1 d . . .
H43 H 0.7721 -0.2906 0.8199 0.073 Uiso 1 1 calc R . .
C70 C 0.9082(3) -0.2816(3) 0.76612(19) 0.0597(10) Uani 1 1 d . . .
C71 C 0.9473(4) -0.3368(3) 0.71461(19) 0.0667(11) Uani 1 1 d . . .
H44 H 1.0181 -0.3054 0.6993 0.080 Uiso 1 1 calc R . .
C72 C 0.8841(4) -0.4367(3) 0.68559(19) 0.0672(11) Uani 1 1 d . . .
H45 H 0.9130 -0.4730 0.6510 0.081 Uiso 1 1 calc R . .
C73 C 0.7789(3) -0.4850(3) 0.70617(18) 0.0612(10) Uani 1 1 d . . .
C74 C 1.1358(4) -0.2766(3) 0.84330(19) 0.0675(11) Uani 1 1 d . . .
H46 H 1.0914 -0.3421 0.8196 0.081 Uiso 1 1 calc R . .
C75 C 1.2406(4) -0.2768(4) 0.8804(2) 0.0738(12) Uani 1 1 d . . .
H47 H 1.2693 -0.3414 0.8813 0.089 Uiso 1 1 calc R . .
C76 C 1.3065(4) -0.1811(4) 0.9176(2) 0.0770(12) Uani 1 1 d . . .
H48 H 1.3787 -0.1820 0.9439 0.092 Uiso 1 1 calc R . .
C77 C 1.2679(4) -0.0890(4) 0.9161(2) 0.0729(12) Uani 1 1 d . . .
H49 H 1.3135 -0.0256 0.9416 0.087 Uiso 1 1 calc R . .
C78 C 1.1597(3) -0.0837(3) 0.87711(18) 0.0626(10) Uani 1 1 d . . .
C79 C 1.0911(3) -0.1812(3) 0.83913(18) 0.0621(10) Uani 1 1 d . . .
C80 C 0.9809(3) -0.1792(3) 0.80194(18) 0.0584(10) Uani 1 1 d . . .
C81 C 0.9389(3) -0.0831(3) 0.80264(18) 0.0599(10) Uani 1 1 d . . .
C82 C 1.0095(4) 0.0144(3) 0.84038(18) 0.0621(10) Uani 1 1 d . . .
C83 C 1.1168(3) 0.0104(3) 0.87586(18) 0.0654(11) Uani 1 1 d . . .
H50 H 1.1630 0.0745 0.9003 0.078 Uiso 1 1 calc R . .
C84 C 0.8273(3) -0.0761(3) 0.76846(18) 0.0642(10) Uani 1 1 d . . .
H51 H 0.7804 -0.1381 0.7422 0.077 Uiso 1 1 calc R . .
C85 C 0.7859(4) 0.0167(3) 0.77226(19) 0.0682(11) Uani 1 1 d . . .
H52 H 0.7104 0.0182 0.7494 0.082 Uiso 1 1 calc R . .
C86 C 0.8548(4) 0.1115(3) 0.81013(19) 0.0703(11) Uani 1 1 d . . .
H53 H 0.8246 0.1757 0.8134 0.084 Uiso 1 1 calc R . .
C87 C 0.9640(4) 0.1100(3) 0.84163(19) 0.0667(11) Uani 1 1 d . . .
H54 H 1.0111 0.1746 0.8651 0.080 Uiso 1 1 calc R . .
C88 C 0.7216(4) -0.6003(3) 0.67784(19) 0.0680(11) Uani 1 1 d . . .
H59 H 0.6340 -0.6067 0.6683 0.082 Uiso 1 1 calc R . .
H60 H 0.7522 -0.6186 0.6372 0.082 Uiso 1 1 calc R . .
C89 C 0.7473(4) -0.6793(3) 0.7225(2) 0.0782(12) Uani 1 1 d . . .
H61 H 0.8340 -0.6730 0.7323 0.117 Uiso 1 1 calc R . .
H62 H 0.7107 -0.7523 0.7020 0.117 Uiso 1 1 calc R . .
H63 H 0.7140 -0.6635 0.7621 0.117 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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
_geom_angle_publ_flag
C2 C1 C6 121.3(4) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C1 C2 C3 120.6(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C10 C5 C4 122.3(4) . . ?
C10 C5 C6 119.1(4) . . ?
C4 C5 C6 118.6(4) . . ?
C7 C6 C1 123.1(4) . . ?
C7 C6 C5 119.3(4) . . ?
C1 C6 C5 117.5(3) . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 C15 120.8(3) . . ?
C6 C7 C15 119.0(3) . . ?
C7 C8 C11 122.7(4) . . ?
C7 C8 C9 120.4(3) . . ?
C11 C8 C9 116.8(4) . . ?
C10 C9 C14 122.2(4) . . ?
C10 C9 C8 118.8(4) . . ?
C14 C9 C8 119.1(4) . . ?
C9 C10 C5 122.2(4) . . ?
C9 C10 H5 118.9 . . ?
C5 C10 H5 118.9 . . ?
C12 C11 C8 122.0(4) . . ?
C12 C11 H6 119.0 . . ?
C8 C11 H6 119.0 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H7 119.6 . . ?
C13 C12 H7 119.6 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H8 120.1 . . ?
C12 C13 H8 120.1 . . ?
C13 C14 C9 121.5(4) . . ?
C13 C14 H9 119.2 . . ?
C9 C14 H9 119.2 . . ?
C16 C15 C20 116.5(4) . . ?
C16 C15 C7 120.9(4) . . ?
C20 C15 C7 122.6(4) . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 H10 119.2 . . ?
C17 C16 H10 119.2 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H11 119.2 . . ?
C16 C17 H11 119.2 . . ?
C19 C18 C17 116.5(4) . . ?
C19 C18 C21 123.7(4) . . ?
C17 C18 C21 119.8(4) . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H12 119.4 . . ?
C20 C19 H12 119.4 . . ?
C15 C20 C19 122.3(4) . . ?
C15 C20 H13 118.8 . . ?
C19 C20 H13 118.8 . . ?
C22 C21 C18 127.6(4) . . ?
C22 C21 H14 116.2 . . ?
C18 C21 H14 116.2 . . ?
C21 C22 C23 127.4(4) . . ?
C21 C22 H15 116.3 . . ?
C23 C22 H15 116.3 . . ?
C24 C23 C28 118.2(4) . . ?
C24 C23 C22 120.3(4) . . ?
C28 C23 C22 121.5(4) . . ?
C25 C24 C23 122.8(4) . . ?
C25 C24 H16 118.6 . . ?
C23 C24 H16 118.6 . . ?
C24 C25 C26 118.1(4) . . ?
C24 C25 C35 120.5(4) . . ?
C26 C25 C35 121.3(3) . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H17 120.2 . . ?
C25 C26 H17 120.2 . . ?
C26 C27 C28 122.5(4) . . ?
C26 C27 H18 118.7 . . ?
C28 C27 H18 118.7 . . ?
C27 C28 C23 118.7(4) . . ?
C27 C28 C43 119.5(4) . . ?
C23 C28 C43 121.8(4) . . ?
C30 C29 C34 121.2(4) . . ?
C30 C29 H19 119.4 . . ?
C34 C29 H19 119.4 . . ?
C29 C30 C31 120.8(5) . . ?
C29 C30 H20 119.6 . . ?
C31 C30 H20 119.6 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H21 119.7 . . ?
C30 C31 H21 119.7 . . ?
C31 C32 C33 120.9(5) . . ?
C31 C32 H22 119.6 . . ?
C33 C32 H22 119.6 . . ?
C38 C33 C32 122.1(4) . . ?
C38 C33 C34 119.6(4) . . ?
C32 C33 C34 118.3(4) . . ?
C35 C34 C29 122.2(4) . . ?
C35 C34 C33 119.5(4) . . ?
C29 C34 C33 118.3(4) . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 C25 121.1(4) . . ?
C36 C35 C25 118.6(4) . . ?
C35 C36 C39 122.8(4) . . ?
C35 C36 C37 119.2(4) . . ?
C39 C36 C37 117.9(4) . . ?
C38 C37 C42 122.9(4) . . ?
C38 C37 C36 119.4(4) . . ?
C42 C37 C36 117.8(4) . . ?
C33 C38 C37 122.1(4) . . ?
C33 C38 H23 119.0 . . ?
C37 C38 H23 119.0 . . ?
C40 C39 C36 121.8(4) . . ?
C40 C39 H24 119.1 . . ?
C36 C39 H24 119.1 . . ?
C39 C40 C41 120.1(4) . . ?
C39 C40 H25 120.0 . . ?
C41 C40 H25 120.0 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H26 120.0 . . ?
C40 C41 H26 120.0 . . ?
C41 C42 C37 122.5(5) . . ?
C41 C42 H27 118.7 . . ?
C37 C42 H27 118.7 . . ?
C44 C43 C28 112.9(4) . . ?
C44 C43 C45 81.6(6) . . ?
C28 C43 C45 118.8(6) . . ?
C44 C43 H55 109.0 . . ?
C28 C43 H55 109.0 . . ?
C45 C43 H55 121.9 . . ?
C44 C43 H56 109.0 . . ?
C28 C43 H56 109.0 . . ?
C45 C43 H56 27.7 . . ?
H55 C43 H56 107.8 . . ?
C44 C43 H57 126.7 . . ?
C28 C43 H57 107.6 . . ?
C45 C43 H57 107.6 . . ?
H55 C43 H57 22.2 . . ?
H56 C43 H57 88.0 . . ?
C44 C43 H58 28.2 . . ?
C28 C43 H58 107.6 . . ?
C45 C43 H58 107.6 . . ?
H55 C43 H58 85.9 . . ?
H56 C43 H58 133.5 . . ?
H57 C43 H58 107.0 . . ?
C43 C44 H64 109.5 . . ?
C43 C44 H65 109.5 . . ?
C43 C44 H66 109.5 . . ?
C43 C45 H67 109.5 . . ?
C43 C45 H68 109.5 . . ?
H67 C45 H68 109.5 . . ?
C43 C45 H69 109.5 . . ?
H67 C45 H69 109.5 . . ?
H68 C45 H69 109.5 . . ?
C47 C46 C51 122.0(4) . . ?
C47 C46 H28 119.0 . . ?
C51 C46 H28 119.0 . . ?
C46 C47 C48 120.7(4) . . ?
C46 C47 H29 119.6 . . ?
C48 C47 H29 119.6 . . ?
C49 C48 C47 119.2(4) . . ?
C49 C48 H30 120.4 . . ?
C47 C48 H30 120.4 . . ?
C48 C49 C50 122.0(4) . . ?
C48 C49 H31 119.0 . . ?
C50 C49 H31 119.0 . . ?
C55 C50 C49 121.8(4) . . ?
C55 C50 C51 119.0(4) . . ?
C49 C50 C51 119.2(4) . . ?
C52 C51 C46 123.4(4) . . ?
C52 C51 C50 119.8(3) . . ?
C46 C51 C50 116.8(3) . . ?
C53 C52 C51 120.5(4) . . ?
C53 C52 C60 120.4(4) . . ?
C51 C52 C60 119.1(3) . . ?
C52 C53 C56 123.3(4) . . ?
C52 C53 C54 119.4(4) . . ?
C56 C53 C54 117.3(4) . . ?
C55 C54 C59 121.8(4) . . ?
C55 C54 C53 119.7(4) . . ?
C59 C54 C53 118.5(4) . . ?
C54 C55 C50 121.5(4) . . ?
C54 C55 H32 119.2 . . ?
C50 C55 H32 119.2 . . ?
C57 C56 C53 122.3(4) . . ?
C57 C56 H33 118.9 . . ?
C53 C56 H33 118.9 . . ?
C56 C57 C58 120.0(4) . . ?
C56 C57 H34 120.0 . . ?
C58 C57 H34 120.0 . . ?
C59 C58 C57 120.1(4) . . ?
C59 C58 H35 120.0 . . ?
C57 C58 H35 120.0 . . ?
C58 C59 C54 121.9(4) . . ?
C58 C59 H36 119.1 . . ?
C54 C59 H36 119.1 . . ?
C65 C60 C61 116.1(4) . . ?
C65 C60 C52 122.1(4) . . ?
C61 C60 C52 121.8(4) . . ?
C60 C61 C62 121.8(4) . . ?
C60 C61 H37 119.1 . . ?
C62 C61 H37 119.1 . . ?
C63 C62 C61 122.1(4) . . ?
C63 C62 H38 118.9 . . ?
C61 C62 H38 118.9 . . ?
C62 C63 C64 116.5(4) . . ?
C62 C63 C66 119.6(4) . . ?
C64 C63 C66 123.9(4) . . ?
C65 C64 C63 120.6(4) . . ?
C65 C64 H39 119.7 . . ?
C63 C64 H39 119.7 . . ?
C60 C65 C64 122.8(4) . . ?
C60 C65 H40 118.6 . . ?
C64 C65 H40 118.6 . . ?
C67 C66 C63 127.1(4) . . ?
C67 C66 H41 116.4 . . ?
C63 C66 H41 116.4 . . ?
C66 C67 C68 126.6(4) . . ?
C66 C67 H42 116.7 . . ?
C68 C67 H42 116.7 . . ?
C69 C68 C73 118.8(3) . . ?
C69 C68 C67 120.6(4) . . ?
C73 C68 C67 120.6(4) . . ?
C70 C69 C68 121.9(4) . . ?
C70 C69 H43 119.1 . . ?
C68 C69 H43 119.1 . . ?
C69 C70 C71 118.1(4) . . ?
C69 C70 C80 120.2(4) . . ?
C71 C70 C80 121.6(4) . . ?
C72 C71 C70 120.9(4) . . ?
C72 C71 H44 119.5 . . ?
C70 C71 H44 119.5 . . ?
C71 C72 C73 121.3(4) . . ?
C71 C72 H45 119.4 . . ?
C73 C72 H45 119.4 . . ?
C72 C73 C68 119.0(4) . . ?
C72 C73 C88 118.8(4) . . ?
C68 C73 C88 121.9(3) . . ?
C75 C74 C79 121.9(4) . . ?
C75 C74 H46 119.1 . . ?
C79 C74 H46 119.1 . . ?
C74 C75 C76 120.2(4) . . ?
C74 C75 H47 119.9 . . ?
C76 C75 H47 119.9 . . ?
C77 C76 C75 120.5(4) . . ?
C77 C76 H48 119.7 . . ?
C75 C76 H48 119.7 . . ?
C76 C77 C78 121.7(4) . . ?
C76 C77 H49 119.2 . . ?
C78 C77 H49 119.2 . . ?
C83 C78 C77 122.6(4) . . ?
C83 C78 C79 119.0(4) . . ?
C77 C78 C79 118.3(4) . . ?
C80 C79 C74 123.0(4) . . ?
C80 C79 C78 119.5(4) . . ?
C74 C79 C78 117.4(4) . . ?
C81 C80 C79 120.0(4) . . ?
C81 C80 C70 121.2(3) . . ?
C79 C80 C70 118.7(4) . . ?
C80 C81 C84 123.0(4) . . ?
C80 C81 C82 119.8(4) . . ?
C84 C81 C82 117.2(4) . . ?
C83 C82 C87 122.1(4) . . ?
C83 C82 C81 119.0(4) . . ?
C87 C82 C81 118.8(4) . . ?
C82 C83 C78 122.6(4) . . ?
C82 C83 H50 118.7 . . ?
C78 C83 H50 118.7 . . ?
C85 C84 C81 122.0(4) . . ?
C85 C84 H51 119.0 . . ?
C81 C84 H51 119.0 . . ?
C84 C85 C86 120.5(4) . . ?
C84 C85 H52 119.8 . . ?
C86 C85 H52 119.8 . . ?
C87 C86 C85 119.8(4) . . ?
C87 C86 H53 120.1 . . ?
C85 C86 H53 120.1 . . ?
C86 C87 C82 121.7(4) . . ?
C86 C87 H54 119.2 . . ?
C82 C87 H54 119.2 . . ?
C89 C88 C73 112.2(3) . . ?
C89 C88 H59 109.2 . . ?
C73 C88 H59 109.2 . . ?
C89 C88 H60 109.2 . . ?
C73 C88 H60 109.2 . . ?
H59 C88 H60 107.9 . . ?
C88 C89 H61 109.5 . . ?
C88 C89 H62 109.5 . . ?
H61 C89 H62 109.5 . . ?
C88 C89 H63 109.5 . . ?
H61 C89 H63 109.5 . . ?
H62 C89 H63 109.5 . . ?
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
C1 C2 1.362(5) . ?
C1 C6 1.433(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.415(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.351(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(5) . ?
C4 H4 0.9500 . ?
C5 C10 1.391(5) . ?
C5 C6 1.446(5) . ?
C6 C7 1.416(5) . ?
C7 C8 1.394(5) . ?
C7 C15 1.488(5) . ?
C8 C11 1.425(5) . ?
C8 C9 1.442(5) . ?
C9 C10 1.387(5) . ?
C9 C14 1.430(5) . ?
C10 H5 0.9500 . ?
C11 C12 1.363(5) . ?
C11 H6 0.9500 . ?
C12 C13 1.411(6) . ?
C12 H7 0.9500 . ?
C13 C14 1.352(5) . ?
C13 H8 0.9500 . ?
C14 H9 0.9500 . ?
C15 C16 1.365(5) . ?
C15 C20 1.370(5) . ?
C16 C17 1.399(6) . ?
C16 H10 0.9500 . ?
C17 C18 1.378(6) . ?
C17 H11 0.9500 . ?
C18 C19 1.377(5) . ?
C18 C21 1.464(5) . ?
C19 C20 1.391(5) . ?
C19 H12 0.9500 . ?
C20 H13 0.9500 . ?
C21 C22 1.327(5) . ?
C21 H14 0.9500 . ?
C22 C23 1.464(5) . ?
C22 H15 0.9500 . ?
C23 C24 1.402(5) . ?
C23 C28 1.411(5) . ?
C24 C25 1.390(5) . ?
C24 H16 0.9500 . ?
C25 C26 1.402(5) . ?
C25 C35 1.493(5) . ?
C26 C27 1.385(5) . ?
C26 H17 0.9500 . ?
C27 C28 1.390(5) . ?
C27 H18 0.9500 . ?
C28 C43 1.522(5) . ?
C29 C30 1.357(5) . ?
C29 C34 1.420(5) . ?
C29 H19 0.9500 . ?
C30 C31 1.410(6) . ?
C30 H20 0.9500 . ?
C31 C32 1.355(6) . ?
C31 H21 0.9500 . ?
C32 C33 1.433(6) . ?
C32 H22 0.9500 . ?
C33 C38 1.377(5) . ?
C33 C34 1.442(5) . ?
C34 C35 1.411(5) . ?
C35 C36 1.414(5) . ?
C36 C39 1.422(5) . ?
C36 C37 1.446(5) . ?
C37 C38 1.389(6) . ?
C37 C42 1.433(5) . ?
C38 H23 0.9500 . ?
C39 C40 1.369(5) . ?
C39 H24 0.9500 . ?
C40 C41 1.422(6) . ?
C40 H25 0.9500 . ?
C41 C42 1.341(6) . ?
C41 H26 0.9500 . ?
C42 H27 0.9500 . ?
C43 C44 1.468(8) . ?
C43 C45 1.546(11) . ?
C43 H55 0.9900 . ?
C43 H56 0.9900 . ?
C43 H57 0.9900 . ?
C43 H58 0.9900 . ?
C44 H64 0.9800 . ?
C44 H65 0.9800 . ?
C44 H66 0.9800 . ?
C45 H67 0.9800 . ?
C45 H68 0.9800 . ?
C45 H69 0.9800 . ?
C46 C47 1.361(5) . ?
C46 C51 1.429(5) . ?
C46 H28 0.9500 . ?
C47 C48 1.411(5) . ?
C47 H29 0.9500 . ?
C48 C49 1.365(5) . ?
C48 H30 0.9500 . ?
C49 C50 1.409(5) . ?
C49 H31 0.9500 . ?
C50 C55 1.395(5) . ?
C50 C51 1.440(5) . ?
C51 C52 1.407(5) . ?
C52 C53 1.403(5) . ?
C52 C60 1.494(5) . ?
C53 C56 1.417(5) . ?
C53 C54 1.436(5) . ?
C54 C55 1.394(5) . ?
C54 C59 1.423(5) . ?
C55 H32 0.9500 . ?
C56 C57 1.364(5) . ?
C56 H33 0.9500 . ?
C57 C58 1.406(5) . ?
C57 H34 0.9500 . ?
C58 C59 1.350(5) . ?
C58 H35 0.9500 . ?
C59 H36 0.9500 . ?
C60 C65 1.379(5) . ?
C60 C61 1.378(5) . ?
C61 C62 1.381(5) . ?
C61 H37 0.9500 . ?
C62 C63 1.379(5) . ?
C62 H38 0.9500 . ?
C63 C64 1.393(5) . ?
C63 C66 1.468(5) . ?
C64 C65 1.384(5) . ?
C64 H39 0.9500 . ?
C65 H40 0.9500 . ?
C66 C67 1.338(5) . ?
C66 H41 0.9500 . ?
C67 C68 1.470(5) . ?
C67 H42 0.9500 . ?
C68 C69 1.409(5) . ?
C68 C73 1.411(5) . ?
C69 C70 1.396(5) . ?
C69 H43 0.9500 . ?
C70 C71 1.397(5) . ?
C70 C80 1.489(5) . ?
C71 C72 1.384(5) . ?
C71 H44 0.9500 . ?
C72 C73 1.395(5) . ?
C72 H45 0.9500 . ?
C73 C88 1.524(5) . ?
C74 C75 1.365(5) . ?
C74 C79 1.422(5) . ?
C74 H46 0.9500 . ?
C75 C76 1.412(6) . ?
C75 H47 0.9500 . ?
C76 C77 1.341(5) . ?
C76 H48 0.9500 . ?
C77 C78 1.433(5) . ?
C77 H49 0.9500 . ?
C78 C83 1.388(5) . ?
C78 C79 1.446(5) . ?
C79 C80 1.422(5) . ?
C80 C81 1.405(5) . ?
C81 C84 1.424(5) . ?
C81 C82 1.451(5) . ?
C82 C83 1.385(5) . ?
C82 C87 1.420(5) . ?
C83 H50 0.9500 . ?
C84 C85 1.360(5) . ?
C84 H51 0.9500 . ?
C85 C86 1.422(5) . ?
C85 H52 0.9500 . ?
C86 C87 1.359(5) . ?
C86 H53 0.9500 . ?
C87 H54 0.9500 . ?
C88 C89 1.518(5) . ?
C88 H59 0.9900 . ?
C88 H60 0.9900 . ?
C89 H61 0.9800 . ?
C89 H62 0.9800 . ?
C89 H63 0.9800 . ?
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
C6 C1 C2 C3 0.7(6) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C3 C4 C5 C10 -179.9(4) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C2 C1 C6 C7 178.0(4) . . . . ?
C2 C1 C6 C5 -1.8(6) . . . . ?
C10 C5 C6 C7 1.9(5) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
C10 C5 C6 C1 -178.3(3) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C1 C6 C7 C8 177.7(4) . . . . ?
C5 C6 C7 C8 -2.5(6) . . . . ?
C1 C6 C7 C15 -3.5(6) . . . . ?
C5 C6 C7 C15 176.2(3) . . . . ?
C6 C7 C8 C11 -178.3(3) . . . . ?
C15 C7 C8 C11 3.0(6) . . . . ?
C6 C7 C8 C9 1.2(6) . . . . ?
C15 C7 C8 C9 -177.6(3) . . . . ?
C7 C8 C9 C10 0.9(6) . . . . ?
C11 C8 C9 C10 -179.7(3) . . . . ?
C7 C8 C9 C14 -179.5(4) . . . . ?
C11 C8 C9 C14 -0.1(5) . . . . ?
C14 C9 C10 C5 178.9(4) . . . . ?
C8 C9 C10 C5 -1.6(6) . . . . ?
C4 C5 C10 C9 -179.3(4) . . . . ?
C6 C5 C10 C9 0.2(6) . . . . ?
C7 C8 C11 C12 179.5(4) . . . . ?
C9 C8 C11 C12 0.1(6) . . . . ?
C8 C11 C12 C13 0.0(6) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C13 C14 C9 0.0(7) . . . . ?
C10 C9 C14 C13 179.6(4) . . . . ?
C8 C9 C14 C13 0.1(6) . . . . ?
C8 C7 C15 C16 88.4(5) . . . . ?
C6 C7 C15 C16 -90.3(5) . . . . ?
C8 C7 C15 C20 -91.4(5) . . . . ?
C6 C7 C15 C20 89.8(5) . . . . ?
C20 C15 C16 C17 -3.2(7) . . . . ?
C7 C15 C16 C17 176.9(4) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C16 C17 C18 C19 1.5(7) . . . . ?
C16 C17 C18 C21 -177.1(4) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C21 C18 C19 C20 177.7(4) . . . . ?
C16 C15 C20 C19 4.0(6) . . . . ?
C7 C15 C20 C19 -176.1(4) . . . . ?
C18 C19 C20 C15 -2.0(6) . . . . ?
C19 C18 C21 C22 -4.0(7) . . . . ?
C17 C18 C21 C22 174.5(5) . . . . ?
C18 C21 C22 C23 -178.2(4) . . . . ?
C21 C22 C23 C24 -12.8(6) . . . . ?
C21 C22 C23 C28 166.3(4) . . . . ?
C28 C23 C24 C25 -0.7(6) . . . . ?
C22 C23 C24 C25 178.4(3) . . . . ?
C23 C24 C25 C26 3.6(6) . . . . ?
C23 C24 C25 C35 -174.3(3) . . . . ?
C24 C25 C26 C27 -3.6(6) . . . . ?
C35 C25 C26 C27 174.3(4) . . . . ?
C25 C26 C27 C28 0.7(6) . . . . ?
C26 C27 C28 C23 2.3(6) . . . . ?
C26 C27 C28 C43 -174.3(4) . . . . ?
C24 C23 C28 C27 -2.3(5) . . . . ?
C22 C23 C28 C27 178.7(3) . . . . ?
C24 C23 C28 C43 174.2(3) . . . . ?
C22 C23 C28 C43 -4.8(6) . . . . ?
C34 C29 C30 C31 1.2(7) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
C30 C31 C32 C33 -2.6(7) . . . . ?
C31 C32 C33 C38 -177.2(4) . . . . ?
C31 C32 C33 C34 2.7(6) . . . . ?
C30 C29 C34 C35 178.2(4) . . . . ?
C30 C29 C34 C33 -1.1(6) . . . . ?
C38 C33 C34 C35 -0.2(6) . . . . ?
C32 C33 C34 C35 179.9(4) . . . . ?
C38 C33 C34 C29 179.1(4) . . . . ?
C32 C33 C34 C29 -0.8(5) . . . . ?
C29 C34 C35 C36 -178.4(3) . . . . ?
C33 C34 C35 C36 0.9(5) . . . . ?
C29 C34 C35 C25 -1.7(6) . . . . ?
C33 C34 C35 C25 177.6(3) . . . . ?
C24 C25 C35 C34 -67.2(5) . . . . ?
C26 C25 C35 C34 115.0(4) . . . . ?
C24 C25 C35 C36 109.6(4) . . . . ?
C26 C25 C35 C36 -68.2(5) . . . . ?
C34 C35 C36 C39 176.9(3) . . . . ?
C25 C35 C36 C39 0.1(5) . . . . ?
C34 C35 C36 C37 0.0(5) . . . . ?
C25 C35 C36 C37 -176.8(3) . . . . ?
C35 C36 C37 C38 -1.4(5) . . . . ?
C39 C36 C37 C38 -178.5(4) . . . . ?
C35 C36 C37 C42 178.1(3) . . . . ?
C39 C36 C37 C42 1.0(5) . . . . ?
C32 C33 C38 C37 178.6(4) . . . . ?
C34 C33 C38 C37 -1.3(6) . . . . ?
C42 C37 C38 C33 -177.4(4) . . . . ?
C36 C37 C38 C33 2.1(6) . . . . ?
C35 C36 C39 C40 -178.5(3) . . . . ?
C37 C36 C39 C40 -1.5(6) . . . . ?
C36 C39 C40 C41 1.5(6) . . . . ?
C39 C40 C41 C42 -1.1(6) . . . . ?
C40 C41 C42 C37 0.6(7) . . . . ?
C38 C37 C42 C41 178.9(4) . . . . ?
C36 C37 C42 C41 -0.6(6) . . . . ?
C27 C28 C43 C44 95.1(6) . . . . ?
C23 C28 C43 C44 -81.3(6) . . . . ?
C27 C28 C43 C45 2.2(8) . . . . ?
C23 C28 C43 C45 -174.2(6) . . . . ?
C51 C46 C47 C48 1.7(6) . . . . ?
C46 C47 C48 C49 -0.7(6) . . . . ?
C47 C48 C49 C50 -1.0(6) . . . . ?
C48 C49 C50 C55 -179.2(4) . . . . ?
C48 C49 C50 C51 1.8(6) . . . . ?
C47 C46 C51 C52 -179.8(4) . . . . ?
C47 C46 C51 C50 -0.9(6) . . . . ?
C55 C50 C51 C52 -1.0(6) . . . . ?
C49 C50 C51 C52 178.1(4) . . . . ?
C55 C50 C51 C46 -179.9(4) . . . . ?
C49 C50 C51 C46 -0.8(5) . . . . ?
C46 C51 C52 C53 179.1(4) . . . . ?
C50 C51 C52 C53 0.3(6) . . . . ?
C46 C51 C52 C60 -1.1(6) . . . . ?
C50 C51 C52 C60 -179.9(3) . . . . ?
C51 C52 C53 C56 -179.3(4) . . . . ?
C60 C52 C53 C56 0.8(6) . . . . ?
C51 C52 C53 C54 0.4(6) . . . . ?
C60 C52 C53 C54 -179.5(3) . . . . ?
C52 C53 C54 C55 -0.3(6) . . . . ?
C56 C53 C54 C55 179.4(4) . . . . ?
C52 C53 C54 C59 -179.1(4) . . . . ?
C56 C53 C54 C59 0.7(5) . . . . ?
C59 C54 C55 C50 178.3(4) . . . . ?
C53 C54 C55 C50 -0.4(6) . . . . ?
C49 C50 C55 C54 -178.0(4) . . . . ?
C51 C50 C55 C54 1.0(6) . . . . ?
C52 C53 C56 C57 179.4(4) . . . . ?
C54 C53 C56 C57 -0.3(6) . . . . ?
C53 C56 C57 C58 -0.6(6) . . . . ?
C56 C57 C58 C59 1.2(6) . . . . ?
C57 C58 C59 C54 -0.8(7) . . . . ?
C55 C54 C59 C58 -178.9(4) . . . . ?
C53 C54 C59 C58 -0.1(6) . . . . ?
C53 C52 C60 C65 -87.4(5) . . . . ?
C51 C52 C60 C65 92.7(5) . . . . ?
C53 C52 C60 C61 94.5(5) . . . . ?
C51 C52 C60 C61 -85.3(5) . . . . ?
C65 C60 C61 C62 -2.1(6) . . . . ?
C52 C60 C61 C62 176.0(4) . . . . ?
C60 C61 C62 C63 0.7(7) . . . . ?
C61 C62 C63 C64 1.3(6) . . . . ?
C61 C62 C63 C66 -177.1(4) . . . . ?
C62 C63 C64 C65 -1.8(7) . . . . ?
C66 C63 C64 C65 176.5(4) . . . . ?
C61 C60 C65 C64 1.6(7) . . . . ?
C52 C60 C65 C64 -176.5(4) . . . . ?
C63 C64 C65 C60 0.4(7) . . . . ?
C62 C63 C66 C67 178.3(4) . . . . ?
C64 C63 C66 C67 0.0(7) . . . . ?
C63 C66 C67 C68 -177.5(3) . . . . ?
C66 C67 C68 C69 -17.3(6) . . . . ?
C66 C67 C68 C73 161.5(4) . . . . ?
C73 C68 C69 C70 0.3(5) . . . . ?
C67 C68 C69 C70 179.1(3) . . . . ?
C68 C69 C70 C71 2.0(5) . . . . ?
C68 C69 C70 C80 -174.5(3) . . . . ?
C69 C70 C71 C72 -2.5(6) . . . . ?
C80 C70 C71 C72 173.9(4) . . . . ?
C70 C71 C72 C73 0.8(6) . . . . ?
C71 C72 C73 C68 1.6(6) . . . . ?
C71 C72 C73 C88 -172.7(4) . . . . ?
C69 C68 C73 C72 -2.1(5) . . . . ?
C67 C68 C73 C72 179.1(3) . . . . ?
C69 C68 C73 C88 172.0(3) . . . . ?
C67 C68 C73 C88 -6.8(5) . . . . ?
C79 C74 C75 C76 1.8(6) . . . . ?
C74 C75 C76 C77 -1.0(6) . . . . ?
C75 C76 C77 C78 -0.2(6) . . . . ?
C76 C77 C78 C83 178.6(4) . . . . ?
C76 C77 C78 C79 0.6(6) . . . . ?
C75 C74 C79 C80 -178.6(4) . . . . ?
C75 C74 C79 C78 -1.4(6) . . . . ?
C83 C78 C79 C80 -0.6(5) . . . . ?
C77 C78 C79 C80 177.5(3) . . . . ?
C83 C78 C79 C74 -177.9(3) . . . . ?
C77 C78 C79 C74 0.2(5) . . . . ?
C74 C79 C80 C81 176.6(3) . . . . ?
C78 C79 C80 C81 -0.5(5) . . . . ?
C74 C79 C80 C70 0.6(6) . . . . ?
C78 C79 C80 C70 -176.5(3) . . . . ?
C69 C70 C80 C81 -67.2(5) . . . . ?
C71 C70 C80 C81 116.4(4) . . . . ?
C69 C70 C80 C79 108.8(4) . . . . ?
C71 C70 C80 C79 -67.6(5) . . . . ?
C79 C80 C81 C84 -177.6(3) . . . . ?
C70 C80 C81 C84 -1.7(6) . . . . ?
C79 C80 C81 C82 1.3(5) . . . . ?
C70 C80 C81 C82 177.2(3) . . . . ?
C80 C81 C82 C83 -0.9(5) . . . . ?
C84 C81 C82 C83 178.1(3) . . . . ?
C80 C81 C82 C87 -178.5(3) . . . . ?
C84 C81 C82 C87 0.5(5) . . . . ?
C87 C82 C83 C78 177.2(3) . . . . ?
C81 C82 C83 C78 -0.3(6) . . . . ?
C77 C78 C83 C82 -177.0(4) . . . . ?
C79 C78 C83 C82 1.1(6) . . . . ?
C80 C81 C84 C85 176.8(3) . . . . ?
C82 C81 C84 C85 -2.1(6) . . . . ?
C81 C84 C85 C86 1.2(6) . . . . ?
C84 C85 C86 C87 1.5(6) . . . . ?
C85 C86 C87 C82 -3.1(6) . . . . ?
C83 C82 C87 C86 -175.4(4) . . . . ?
C81 C82 C87 C86 2.1(6) . . . . ?
C72 C73 C88 C89 101.8(4) . . . . ?
C68 C73 C88 C89 -72.3(5) . . . . ?
loop_
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1 PubChem 168350355
