#------------------------------------------------------------------------------
#$Date: 2019-01-06 10:04:55 +0200 (Sun, 06 Jan 2019) $
#$Revision: 212870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/33/7153391.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_7153391
loop_
_publ_author_name
'Banide, Emilie V.'
'O'Connor, Crystal'
'Fortune, Natasha'
'Ortin, Yannick'
'Milosevic, Sandra'
'Müller-Bunz, Helge'
'McGlinchey, Michael J.'
_publ_section_title
;
 Syntheses, X-ray crystal structures and reactivity of fluorenylidene- and
 dibenzosuberenylidene-allenes: convenient precursors to
 dispirotetracenes, di-indenotetracenes and
 2-phenyl-11bH-dibenz[cd,h]azulene.
;
_journal_issue                   17
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3997
_journal_page_last               4010
_journal_paper_doi               10.1039/c004868b
_journal_volume                  8
_journal_year                    2010
_chemical_formula_moiety         'C44 H26 F6, 0.5(C6 H14)'
_chemical_formula_sum            'C47 H33 F6'
_chemical_formula_weight         711.73
_chemical_name_systematic
;
?
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.991(3)
_cell_angle_beta                 101.326(3)
_cell_angle_gamma                109.783(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0486(15)
_cell_length_b                   11.2654(19)
_cell_length_c                   18.715(3)
_cell_measurement_reflns_used    5592
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.34
_cell_volume                     1749.6(5)
_computing_cell_refinement       'Bruker SAINT'
_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      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27144
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_correction_T_min  0.7106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) for selected reflections was 0.114 before and 0.027 after
correction. The Ratio of minimum to maximum transmission is 0.739251.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0589P)²+1.1337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                5974
_reflns_number_total             6863
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c004868b.txt
_cod_data_source_block           mjm59(12)
_cod_depositor_comments
;

2018-12-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C94 H66 F12'
_cod_original_formula_weight         1423.47
_cod_original_formula_moiety         '2 C44 H26 F6, C6 H14'
_cod_original_formula_units_Z            1
_cod_database_code               7153391
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
C1 C 0.22375(17) 0.71602(14) 0.73674(8) 0.0163(3) Uani 1 1 d .
C5 C 0.21173(18) 0.80137(14) 0.68876(8) 0.0170(3) Uani 1 1 d .
C6 C 0.29348(18) 0.94105(14) 0.70530(8) 0.0178(3) Uani 1 1 d .
C7 C 0.38466(19) 1.01737(15) 0.76992(9) 0.0201(3) Uani 1 1 d .
H7 H 0.407(2) 0.9805(17) 0.8137(10) 0.021(4) Uiso 1 1 d .
C8 C 0.44516(19) 1.14859(15) 0.76924(9) 0.0220(3) Uani 1 1 d .
H8 H 0.506(2) 1.2020(18) 0.8138(11) 0.023(5) Uiso 1 1 d .
C9 C 0.41529(19) 1.20424(15) 0.70554(9) 0.0214(3) Uani 1 1 d .
H9 H 0.459(2) 1.2960(18) 0.7063(10) 0.021(4) Uiso 1 1 d .
C10 C 0.32471(19) 1.12905(15) 0.64050(9) 0.0211(3) Uani 1 1 d .
H10 H 0.302(2) 1.1673(17) 0.5962(10) 0.023(5) Uiso 1 1 d .
C11 C 0.26443(18) 0.99830(15) 0.64097(8) 0.0186(3) Uani 1 1 d .
C12 C 0.16566(18) 0.89809(15) 0.58156(8) 0.0195(3) Uani 1 1 d .
C13 C 0.1120(2) 0.90710(16) 0.50787(9) 0.0234(3) Uani 1 1 d .
H13 H 0.138(2) 0.9901(18) 0.4888(10) 0.025(5) Uiso 1 1 d .
C14 C 0.0194(2) 0.79660(17) 0.46176(9) 0.0256(4) Uani 1 1 d .
H14 H -0.022(2) 0.8026(19) 0.4110(12) 0.031(5) Uiso 1 1 d .
C15 C -0.0167(2) 0.67955(17) 0.48908(9) 0.0263(4) Uani 1 1 d .
H15 H -0.081(2) 0.6017(19) 0.4562(11) 0.030(5) Uiso 1 1 d .
C16 C 0.0391(2) 0.66996(16) 0.56266(9) 0.0230(3) Uani 1 1 d .
H16 H 0.014(2) 0.5892(19) 0.5803(10) 0.023(5) Uiso 1 1 d .
C17 C 0.13040(18) 0.78004(15) 0.60984(8) 0.0182(3) Uani 1 1 d .
C2 C 0.16696(18) 0.57754(14) 0.73669(8) 0.0160(3) Uani 1 1 d .
C18 C 0.03097(18) 0.48304(14) 0.70245(8) 0.0169(3) Uani 1 1 d .
H18 H -0.048(2) 0.5078(16) 0.6701(9) 0.014(4) Uiso 1 1 d .
C19 C -0.01848(18) 0.34713(14) 0.70978(8) 0.0171(3) Uani 1 1 d .
C20 C 0.08928(18) 0.28645(15) 0.73746(8) 0.0181(3) Uani 1 1 d .
H20 H 0.203(2) 0.3367(17) 0.7505(10) 0.021(4) Uiso 1 1 d .
C21 C 0.03530(19) 0.15709(15) 0.74121(8) 0.0194(3) Uani 1 1 d .
H21 H 0.111(2) 0.1175(17) 0.7606(10) 0.020(4) Uiso 1 1 d .
C22 C -0.12751(19) 0.08537(14) 0.71665(8) 0.0195(3) Uani 1 1 d .
C43 C -0.1839(2) -0.05529(16) 0.71921(10) 0.0256(4) Uani 1 1 d .
F1 F -0.11412(16) -0.08776(10) 0.78092(7) 0.0485(3) Uani 1 1 d .
F2 F -0.15223(18) -0.11560(11) 0.66508(7) 0.0533(4) Uani 1 1 d .
F3 F -0.34186(13) -0.10599(10) 0.71400(9) 0.0517(4) Uani 1 1 d .
C23 C -0.23646(19) 0.14293(15) 0.68829(9) 0.0208(3) Uani 1 1 d .
H23 H -0.346(2) 0.0949(18) 0.6709(10) 0.024(5) Uiso 1 1 d .
C24 C -0.18189(18) 0.27263(15) 0.68497(8) 0.0200(3) Uani 1 1 d .
H24 H -0.260(2) 0.3142(16) 0.6647(9) 0.017(4) Uiso 1 1 d .
C3 C 0.30244(17) 0.58536(14) 0.80285(8) 0.0161(3) Uani 1 1 d .
C25 C 0.26792(18) 0.50961(14) 0.86655(8) 0.0172(3) Uani 1 1 d .
C26 C 0.14241(19) 0.48890(15) 0.90244(9) 0.0205(3) Uani 1 1 d .
H26 H 0.061(2) 0.5244(17) 0.8874(10) 0.019(4) Uiso 1 1 d .
C27 C 0.1368(2) 0.41398(16) 0.95999(9) 0.0245(4) Uani 1 1 d .
H27 H 0.049(2) 0.3994(19) 0.9837(11) 0.031(5) Uiso 1 1 d .
C28 C 0.2539(2) 0.36047(16) 0.98124(9) 0.0255(4) Uani 1 1 d .
H28 H 0.249(2) 0.3106(19) 1.0184(11) 0.028(5) Uiso 1 1 d .
C29 C 0.3798(2) 0.38094(15) 0.94579(9) 0.0231(3) Uani 1 1 d .
H29 H 0.463(2) 0.3449(19) 0.9601(11) 0.028(5) Uiso 1 1 d .
C30 C 0.38662(18) 0.45646(14) 0.88867(8) 0.0183(3) Uani 1 1 d .
C31 C 0.50230(18) 0.49185(14) 0.84116(8) 0.0183(3) Uani 1 1 d .
C32 C 0.64432(19) 0.46871(15) 0.84262(9) 0.0216(3) Uani 1 1 d .
H32 H 0.682(2) 0.4205(17) 0.8795(10) 0.017(4) Uiso 1 1 d .
C33 C 0.72971(19) 0.51301(16) 0.78900(9) 0.0247(4) Uani 1 1 d .
H33 H 0.826(2) 0.4972(18) 0.7879(11) 0.029(5) Uiso 1 1 d .
C34 C 0.6742(2) 0.57859(15) 0.73473(9) 0.0239(3) Uani 1 1 d .
H34 H 0.734(2) 0.6103(18) 0.6975(10) 0.024(5) Uiso 1 1 d .
C35 C 0.53331(19) 0.60364(15) 0.73367(9) 0.0203(3) Uani 1 1 d .
H35 H 0.497(2) 0.6507(18) 0.6969(10) 0.022(4) Uiso 1 1 d .
C36 C 0.44913(17) 0.56124(13) 0.78765(8) 0.0170(3) Uani 1 1 d .
C4 C 0.33544(18) 0.73546(14) 0.81217(8) 0.0162(3) Uani 1 1 d .
H4 H 0.447(2) 0.7844(16) 0.8127(9) 0.014(4) Uiso 1 1 d .
C37 C 0.28647(18) 0.78136(13) 0.87716(8) 0.0174(3) Uani 1 1 d .
C38 C 0.13909(19) 0.79706(15) 0.87178(9) 0.0209(3) Uani 1 1 d .
H38 H 0.067(2) 0.7833(17) 0.8254(11) 0.023(5) Uiso 1 1 d .
C39 C 0.0989(2) 0.84022(16) 0.93315(9) 0.0238(3) Uani 1 1 d .
H39 H -0.001(2) 0.8518(18) 0.9271(10) 0.025(5) Uiso 1 1 d .
C40 C 0.2063(2) 0.86690(15) 1.00071(9) 0.0237(3) Uani 1 1 d .
C44 C 0.1695(2) 0.91828(19) 1.06734(10) 0.0334(4) Uani 1 1 d .
F4 F 0.01647(12) 0.90715(10) 1.05941(6) 0.0345(3) Uani 1 1 d .
F5 F 0.25387(17) 1.04310(14) 1.08490(9) 0.0753(6) Uani 1 1 d .
F6 F 0.20382(19) 0.86036(18) 1.12556(6) 0.0696(5) Uani 1 1 d .
C41 C 0.3542(2) 0.85090(16) 1.00696(9) 0.0237(3) Uani 1 1 d .
H41 H 0.429(2) 0.8695(17) 1.0542(11) 0.024(5) Uiso 1 1 d .
C42 C 0.39332(19) 0.80831(15) 0.94568(9) 0.0201(3) Uani 1 1 d .
H42 H 0.494(2) 0.7998(16) 0.9489(9) 0.018(4) Uiso 1 1 d .
C45 C 0.5410(3) 0.2294(3) 0.48492(14) 0.0551(6) Uani 1 1 d .
H45A H 0.4248 0.1820 0.4731 0.083 Uiso 1 1 calc R
H45B H 0.5956 0.1842 0.5180 0.083 Uiso 1 1 calc R
H45C H 0.5813 0.2373 0.4398 0.083 Uiso 1 1 calc R
C46 C 0.5737(3) 0.3598(3) 0.52172(17) 0.0686(8) Uani 1 1 d .
H46A H 0.5472 0.3502 0.5706 0.082 Uiso 1 1 calc R
H46B H 0.6906 0.4083 0.5297 0.082 Uiso 1 1 calc R
C47 C 0.4863(3) 0.4358(3) 0.48261(14) 0.0565(6) Uani 1 1 d .
H47A H 0.3697 0.3862 0.4739 0.068 Uiso 1 1 calc R
H47B H 0.5139 0.4456 0.4340 0.068 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 0.0033 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'
F F 0.0171 0.0103 '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
C5 C1 C2 137.79(14) . .
C5 C1 C4 129.65(14) . .
C2 C1 C4 91.83(11) . .
C1 C5 C6 124.76(14) . .
C1 C5 C17 129.71(14) . .
C6 C5 C17 105.36(12) . .
C7 C6 C11 119.21(14) . .
C7 C6 C5 131.91(14) . .
C11 C6 C5 108.87(13) . .
C6 C7 C8 119.16(15) . .
C6 C7 H7 120.5(11) . .
C8 C7 H7 120.4(11) . .
C9 C8 C7 121.20(15) . .
C9 C8 H8 119.1(11) . .
C7 C8 H8 119.7(11) . .
C8 C9 C10 120.23(15) . .
C8 C9 H9 119.9(11) . .
C10 C9 H9 119.9(11) . .
C11 C10 C9 118.71(15) . .
C11 C10 H10 120.7(11) . .
C9 C10 H10 120.6(11) . .
C10 C11 C6 121.47(14) . .
C10 C11 C12 130.17(15) . .
C6 C11 C12 108.36(13) . .
C13 C12 C17 121.45(15) . .
C13 C12 C11 129.69(15) . .
C17 C12 C11 108.85(13) . .
C12 C13 C14 118.78(15) . .
C12 C13 H13 120.6(11) . .
C14 C13 H13 120.7(11) . .
C15 C14 C13 120.30(15) . .
C15 C14 H14 120.6(12) . .
C13 C14 H14 119.1(12) . .
C14 C15 C16 121.09(16) . .
C14 C15 H15 120.0(12) . .
C16 C15 H15 118.9(12) . .
C15 C16 C17 119.33(16) . .
C15 C16 H16 119.9(11) . .
C17 C16 H16 120.8(11) . .
C16 C17 C12 119.04(14) . .
C16 C17 C5 132.34(14) . .
C12 C17 C5 108.53(13) . .
C18 C2 C1 133.42(14) . .
C18 C2 C3 133.11(14) . .
C1 C2 C3 92.19(11) . .
C2 C18 C19 129.07(14) . .
C2 C18 H18 116.3(10) . .
C19 C18 H18 114.5(10) . .
C20 C19 C24 118.23(14) . .
C20 C19 C18 123.58(14) . .
C24 C19 C18 118.14(14) . .
C21 C20 C19 120.72(14) . .
C21 C20 H20 121.0(11) . .
C19 C20 H20 118.2(11) . .
C20 C21 C22 119.95(15) . .
C20 C21 H21 119.3(11) . .
C22 C21 H21 120.7(11) . .
C23 C22 C21 120.47(15) . .
C23 C22 C43 120.07(14) . .
C21 C22 C43 119.45(14) . .
F1 C43 F3 106.56(15) . .
F1 C43 F2 105.92(15) . .
F3 C43 F2 106.35(15) . .
F1 C43 C22 112.53(14) . .
F3 C43 C22 112.57(14) . .
F2 C43 C22 112.42(14) . .
C24 C23 C22 119.35(14) . .
C24 C23 H23 119.7(11) . .
C22 C23 H23 121.0(11) . .
C23 C24 C19 121.26(15) . .
C23 C24 H24 119.5(10) . .
C19 C24 H24 119.2(10) . .
C25 C3 C36 102.40(12) . .
C25 C3 C2 121.18(12) . .
C36 C3 C2 117.61(12) . .
C25 C3 C4 119.19(12) . .
C36 C3 C4 110.47(12) . .
C2 C3 C4 86.13(11) . .
C26 C25 C30 120.26(14) . .
C26 C25 C3 129.66(14) . .
C30 C25 C3 110.09(13) . .
C25 C26 C27 118.65(15) . .
C25 C26 H26 120.7(11) . .
C27 C26 H26 120.6(11) . .
C28 C27 C26 120.87(16) . .
C28 C27 H27 121.2(12) . .
C26 C27 H27 117.9(12) . .
C29 C28 C27 120.82(15) . .
C29 C28 H28 118.4(13) . .
C27 C28 H28 120.8(13) . .
C28 C29 C30 118.52(15) . .
C28 C29 H29 122.0(12) . .
C30 C29 H29 119.5(12) . .
C29 C30 C25 120.87(15) . .
C29 C30 C31 130.29(15) . .
C25 C30 C31 108.82(13) . .
C32 C31 C36 120.40(15) . .
C32 C31 C30 131.28(15) . .
C36 C31 C30 108.32(13) . .
C33 C32 C31 118.63(15) . .
C33 C32 H32 120.6(10) . .
C31 C32 H32 120.7(10) . .
C32 C33 C34 120.83(15) . .
C32 C33 H33 120.6(12) . .
C34 C33 H33 118.5(12) . .
C33 C34 C35 120.74(16) . .
C33 C34 H34 120.9(11) . .
C35 C34 H34 118.4(11) . .
C36 C35 C34 118.58(15) . .
C36 C35 H35 120.8(11) . .
C34 C35 H35 120.6(11) . .
C35 C36 C31 120.77(14) . .
C35 C36 C3 129.08(14) . .
C31 C36 C3 110.04(13) . .
C37 C4 C1 118.18(13) . .
C37 C4 C3 114.99(12) . .
C1 C4 C3 87.29(11) . .
C37 C4 H4 110.4(10) . .
C1 C4 H4 113.1(10) . .
C3 C4 H4 111.0(10) . .
C38 C37 C42 118.85(14) . .
C38 C37 C4 122.53(14) . .
C42 C37 C4 118.63(14) . .
C37 C38 C39 120.67(15) . .
C37 C38 H38 120.1(11) . .
C39 C38 H38 119.1(11) . .
C40 C39 C38 119.83(15) . .
C40 C39 H39 121.9(12) . .
C38 C39 H39 118.2(12) . .
C39 C40 C41 120.09(15) . .
C39 C40 C44 121.17(16) . .
C41 C40 C44 118.69(15) . .
F4 C44 F6 106.38(15) . .
F4 C44 F5 105.32(16) . .
F6 C44 F5 107.26(17) . .
F4 C44 C40 113.74(15) . .
F6 C44 C40 111.97(16) . .
F5 C44 C40 111.68(15) . .
C42 C41 C40 119.71(15) . .
C42 C41 H41 120.3(11) . .
C40 C41 H41 120.0(11) . .
C41 C42 C37 120.85(15) . .
C41 C42 H42 120.4(11) . .
C37 C42 H42 118.7(11) . .
C46 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C46 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 C45 116.6(2) . .
C47 C46 H46A 108.2 . .
C45 C46 H46A 108.2 . .
C47 C46 H46B 108.2 . .
C45 C46 H46B 108.2 . .
H46A C46 H46B 107.3 . .
C46 C47 C47 118.3(3) . 2_666
C46 C47 H47A 107.7 . .
C47 C47 H47A 107.7 2_666 .
C46 C47 H47B 107.7 . .
C47 C47 H47B 107.7 2_666 .
H47A C47 H47B 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.355(2) .
C1 C2 1.468(2) .
C1 C4 1.527(2) .
C5 C6 1.486(2) .
C5 C17 1.486(2) .
C6 C7 1.392(2) .
C6 C11 1.407(2) .
C7 C8 1.393(2) .
C7 H7 0.949(19) .
C8 C9 1.388(2) .
C8 H8 0.96(2) .
C9 C10 1.392(2) .
C9 H9 0.972(19) .
C10 C11 1.388(2) .
C10 H10 0.967(19) .
C11 C12 1.466(2) .
C12 C13 1.388(2) .
C12 C17 1.407(2) .
C13 C14 1.390(2) .
C13 H13 0.982(19) .
C14 C15 1.388(2) .
C14 H14 0.96(2) .
C15 C16 1.392(2) .
C15 H15 0.98(2) .
C16 C17 1.394(2) .
C16 H16 0.948(19) .
C2 C18 1.347(2) .
C2 C3 1.538(2) .
C18 C19 1.462(2) .
C18 H18 0.964(17) .
C19 C20 1.401(2) .
C19 C24 1.403(2) .
C20 C21 1.381(2) .
C20 H20 0.970(19) .
C21 C22 1.392(2) .
C21 H21 0.962(19) .
C22 C23 1.387(2) .
C22 C43 1.497(2) .
C43 F1 1.329(2) .
C43 F3 1.329(2) .
C43 F2 1.330(2) .
C23 C24 1.383(2) .
C23 H23 0.941(19) .
C24 H24 0.995(18) .
C3 C25 1.511(2) .
C3 C36 1.518(2) .
C3 C4 1.611(2) .
C25 C26 1.388(2) .
C25 C30 1.400(2) .
C26 C27 1.389(2) .
C26 H26 0.956(18) .
C27 C28 1.389(3) .
C27 H27 0.95(2) .
C28 C29 1.386(3) .
C28 H28 0.91(2) .
C29 C30 1.387(2) .
C29 H29 0.97(2) .
C30 C31 1.467(2) .
C31 C32 1.391(2) .
C31 C36 1.402(2) .
C32 C33 1.390(2) .
C32 H32 0.972(18) .
C33 C34 1.390(3) .
C33 H33 0.95(2) .
C34 C35 1.393(2) .
C34 H34 0.97(2) .
C35 C36 1.385(2) .
C35 H35 0.960(19) .
C4 C37 1.505(2) .
C4 H4 0.974(18) .
C37 C38 1.388(2) .
C37 C42 1.399(2) .
C38 C39 1.390(2) .
C38 H38 0.950(19) .
C39 C40 1.388(2) .
C39 H39 0.94(2) .
C40 C41 1.393(2) .
C40 C44 1.498(2) .
C44 F4 1.325(2) .
C44 F6 1.328(2) .
C44 F5 1.346(2) .
C41 C42 1.381(2) .
C41 H41 0.970(19) .
C42 H42 0.943(18) .
C45 C46 1.508(4) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.473(4) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C47 1.484(5) 2_666
C47 H47A 0.9900 .
C47 H47B 0.9900 .
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_4
C2 C1 C5 C6 -176.60(16) .
C4 C1 C5 C6 -9.4(3) .
C2 C1 C5 C17 -2.1(3) .
C4 C1 C5 C17 165.17(15) .
C1 C5 C6 C7 -6.1(3) .
C17 C5 C6 C7 178.27(16) .
C1 C5 C6 C11 175.07(14) .
C17 C5 C6 C11 -0.57(16) .
C11 C6 C7 C8 -0.1(2) .
C5 C6 C7 C8 -178.87(15) .
C6 C7 C8 C9 0.4(2) .
C7 C8 C9 C10 -0.6(2) .
C8 C9 C10 C11 0.5(2) .
C9 C10 C11 C6 -0.2(2) .
C9 C10 C11 C12 179.37(15) .
C7 C6 C11 C10 0.1(2) .
C5 C6 C11 C10 179.06(14) .
C7 C6 C11 C12 -179.63(14) .
C5 C6 C11 C12 -0.62(17) .
C10 C11 C12 C13 3.3(3) .
C6 C11 C12 C13 -177.09(16) .
C10 C11 C12 C17 -177.99(15) .
C6 C11 C12 C17 1.66(17) .
C17 C12 C13 C14 1.0(2) .
C11 C12 C13 C14 179.60(15) .
C12 C13 C14 C15 -0.8(3) .
C13 C14 C15 C16 -0.3(3) .
C14 C15 C16 C17 1.1(3) .
C15 C16 C17 C12 -0.8(2) .
C15 C16 C17 C5 -177.05(16) .
C13 C12 C17 C16 -0.2(2) .
C11 C12 C17 C16 -179.07(14) .
C13 C12 C17 C5 176.86(14) .
C11 C12 C17 C5 -2.01(17) .
C1 C5 C17 C16 2.8(3) .
C6 C5 C17 C16 178.12(16) .
C1 C5 C17 C12 -173.75(15) .
C6 C5 C17 C12 1.60(16) .
C5 C1 C2 C18 -34.5(3) .
C4 C1 C2 C18 155.26(17) .
C5 C1 C2 C3 157.54(19) .
C4 C1 C2 C3 -12.66(11) .
C1 C2 C18 C19 -175.71(15) .
C3 C2 C18 C19 -12.4(3) .
C2 C18 C19 C20 -20.5(2) .
C2 C18 C19 C24 162.20(15) .
C24 C19 C20 C21 -1.0(2) .
C18 C19 C20 C21 -178.31(14) .
C19 C20 C21 C22 0.7(2) .
C20 C21 C22 C23 0.0(2) .
C20 C21 C22 C43 178.43(14) .
C23 C22 C43 F1 -139.63(16) .
C21 C22 C43 F1 42.0(2) .
C23 C22 C43 F3 -19.2(2) .
C21 C22 C43 F3 162.39(15) .
C23 C22 C43 F2 100.88(18) .
C21 C22 C43 F2 -77.53(19) .
C21 C22 C23 C24 -0.3(2) .
C43 C22 C23 C24 -178.72(14) .
C22 C23 C24 C19 -0.1(2) .
C20 C19 C24 C23 0.7(2) .
C18 C19 C24 C23 178.16(14) .
C18 C2 C3 C25 -33.9(2) .
C1 C2 C3 C25 134.04(13) .
C18 C2 C3 C36 92.9(2) .
C1 C2 C3 C36 -99.11(14) .
C18 C2 C3 C4 -155.98(17) .
C1 C2 C3 C4 12.00(11) .
C36 C3 C25 C26 -176.17(15) .
C2 C3 C25 C26 -42.7(2) .
C4 C3 C25 C26 61.6(2) .
C36 C3 C25 C30 3.90(15) .
C2 C3 C25 C30 137.35(14) .
C4 C3 C25 C30 -118.31(14) .
C30 C25 C26 C27 -0.5(2) .
C3 C25 C26 C27 179.59(14) .
C25 C26 C27 C28 -0.2(2) .
C26 C27 C28 C29 0.3(2) .
C27 C28 C29 C30 0.2(2) .
C28 C29 C30 C25 -0.8(2) .
C28 C29 C30 C31 -178.69(15) .
C26 C25 C30 C29 1.0(2) .
C3 C25 C30 C29 -179.07(13) .
C26 C25 C30 C31 179.26(13) .
C3 C25 C30 C31 -0.80(16) .
C29 C30 C31 C32 -5.5(3) .
C25 C30 C31 C32 176.40(15) .
C29 C30 C31 C36 175.05(15) .
C25 C30 C31 C36 -3.00(16) .
C36 C31 C32 C33 -1.6(2) .
C30 C31 C32 C33 179.08(15) .
C31 C32 C33 C34 -0.3(2) .
C32 C33 C34 C35 1.3(2) .
C33 C34 C35 C36 -0.3(2) .
C34 C35 C36 C31 -1.6(2) .
C34 C35 C36 C3 174.13(14) .
C32 C31 C36 C35 2.6(2) .
C30 C31 C36 C35 -177.97(13) .
C32 C31 C36 C3 -173.89(13) .
C30 C31 C36 C3 5.59(16) .
C25 C3 C36 C35 178.15(15) .
C2 C3 C36 C35 42.7(2) .
C4 C3 C36 C35 -53.9(2) .
C25 C3 C36 C31 -5.79(15) .
C2 C3 C36 C31 -141.29(13) .
C4 C3 C36 C31 122.17(13) .
C5 C1 C4 C37 83.6(2) .
C2 C1 C4 C37 -104.95(14) .
C5 C1 C4 C3 -159.37(16) .
C2 C1 C4 C3 12.08(11) .
C25 C3 C4 C37 -15.39(19) .
C36 C3 C4 C37 -133.50(13) .
C2 C3 C4 C37 108.43(13) .
C25 C3 C4 C1 -135.36(13) .
C36 C3 C4 C1 106.53(12) .
C2 C3 C4 C1 -11.54(10) .
C1 C4 C37 C38 5.1(2) .
C3 C4 C37 C38 -95.93(17) .
C1 C4 C37 C42 -175.42(13) .
C3 C4 C37 C42 83.59(17) .
C42 C37 C38 C39 0.8(2) .
C4 C37 C38 C39 -179.72(15) .
C37 C38 C39 C40 -0.6(2) .
C38 C39 C40 C41 0.2(3) .
C38 C39 C40 C44 177.64(16) .
C39 C40 C44 F4 14.8(3) .
C41 C40 C44 F4 -167.76(16) .
C39 C40 C44 F6 135.43(18) .
C41 C40 C44 F6 -47.1(2) .
C39 C40 C44 F5 -104.3(2) .
C41 C40 C44 F5 73.2(2) .
C39 C40 C41 C42 0.0(2) .
C44 C40 C41 C42 -177.52(16) .
C40 C41 C42 C37 0.2(2) .
C38 C37 C42 C41 -0.6(2) .
C4 C37 C42 C41 179.88(14) .
C45 C46 C47 C47 179.3(3) 2_666
