#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/33/7153393.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_7153393
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         '4 (C44 H26 F6), C H2 Cl2'
_chemical_formula_sum            'C177 H106 Cl2 F24'
_chemical_formula_weight         2759.52
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.541(4)
_cell_angle_beta                 97.597(5)
_cell_angle_gamma                94.218(5)
_cell_formula_units_Z            1
_cell_length_a                   10.118(3)
_cell_length_b                   16.177(4)
_cell_length_c                   22.818(6)
_cell_measurement_reflns_used    5203
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.31
_cell_volume                     3437.6(16)
_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      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45731
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.8416
_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 0.128 before and 0.021 after
correction. The Ratio of minimum to maximum transmission is 0.864794.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1418
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         10807
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0524P)²+0.9344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                8184
_reflns_number_total             10807
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c004868b.txt
_cod_data_source_block           mjm95(13)
_cod_original_cell_volume        3437.7(16)
_cod_original_formula_sum        'C177 H106 F24 Cl2'
_cod_database_code               7153393
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 0.0226(2) 0.02871(13) 0.29055(10) 0.0556(5) Uani 1 1 d . . .
C5 C 0.0021(2) -0.00873(12) 0.22633(9) 0.0553(5) Uani 1 1 d . . .
C6 C -0.1312(2) -0.04230(12) 0.18500(10) 0.0585(5) Uani 1 1 d . . .
C7 C -0.2569(2) -0.06073(14) 0.19925(12) 0.0696(6) Uani 1 1 d . . .
H7 H -0.2669 -0.0532 0.2407 0.084 Uiso 1 1 calc R . .
C8 C -0.3668(2) -0.09040(15) 0.15098(14) 0.0808(7) Uani 1 1 d . . .
H8 H -0.4511 -0.1032 0.1600 0.097 Uiso 1 1 calc R . .
C9 C -0.3530(3) -0.10121(15) 0.08979(14) 0.0854(8) Uani 1 1 d . . .
H9 H -0.4289 -0.1187 0.0584 0.103 Uiso 1 1 calc R . .
C10 C -0.2288(3) -0.08673(14) 0.07402(11) 0.0760(7) Uani 1 1 d . . .
H10 H -0.2203 -0.0955 0.0322 0.091 Uiso 1 1 calc R . .
C11 C -0.1157(2) -0.05865(12) 0.12199(10) 0.0619(5) Uani 1 1 d . . .
C12 C 0.0268(2) -0.04072(12) 0.12008(10) 0.0598(5) Uani 1 1 d . . .
C13 C 0.0933(3) -0.04714(15) 0.06989(11) 0.0748(6) Uani 1 1 d . . .
H13 H 0.0459 -0.0673 0.0286 0.090 Uiso 1 1 calc R . .
C14 C 0.2301(3) -0.02348(15) 0.08157(13) 0.0811(7) Uani 1 1 d . . .
H14 H 0.2754 -0.0283 0.0478 0.097 Uiso 1 1 calc R . .
C15 C 0.3018(3) 0.00754(14) 0.14308(12) 0.0737(6) Uani 1 1 d . . .
H15 H 0.3942 0.0241 0.1501 0.088 Uiso 1 1 calc R . .
C16 C 0.2365(2) 0.01406(13) 0.19413(10) 0.0620(5) Uani 1 1 d . . .
H16 H 0.2845 0.0354 0.2353 0.074 Uiso 1 1 calc R . .
C17 C 0.0985(2) -0.01181(12) 0.18273(9) 0.0556(5) Uani 1 1 d . . .
C2 C 0.1367(2) 0.06783(13) 0.34198(9) 0.0571(5) Uani 1 1 d . . .
C18 C 0.2580(2) 0.04570(13) 0.36044(9) 0.0577(5) Uani 1 1 d . . .
C19 C 0.3208(2) -0.03536(13) 0.33129(9) 0.0577(5) Uani 1 1 d . . .
C20 C 0.2774(2) -0.11081(14) 0.27767(11) 0.0708(6) Uani 1 1 d . . .
H20 H 0.1965 -0.1154 0.2514 0.085 Uiso 1 1 calc R . .
C21 C 0.3560(3) -0.17962(16) 0.26360(12) 0.0853(7) Uani 1 1 d . . .
H21 H 0.3272 -0.2306 0.2277 0.102 Uiso 1 1 calc R . .
C22 C 0.4760(3) -0.17357(18) 0.30201(13) 0.0883(8) Uani 1 1 d . . .
H22 H 0.5285 -0.2198 0.2912 0.106 Uiso 1 1 calc R . .
C23 C 0.5190(2) -0.09975(17) 0.35630(12) 0.0773(7) Uani 1 1 d . . .
H23 H 0.5994 -0.0963 0.3826 0.093 Uiso 1 1 calc R . .
C24 C 0.4415(2) -0.03099(14) 0.37124(10) 0.0605(5) Uani 1 1 d . . .
C25 C 0.4592(2) 0.05209(15) 0.42650(10) 0.0621(5) Uani 1 1 d . . .
C26 C 0.5620(2) 0.08704(18) 0.47815(11) 0.0763(7) Uani 1 1 d . . .
H26 H 0.6346 0.0561 0.4821 0.092 Uiso 1 1 calc R . .
C27 C 0.5546(3) 0.1683(2) 0.52332(12) 0.0913(8) Uani 1 1 d . . .
H27 H 0.6227 0.1925 0.5585 0.110 Uiso 1 1 calc R . .
C28 C 0.4475(3) 0.2147(2) 0.51741(12) 0.0973(8) Uani 1 1 d . . .
H28 H 0.4446 0.2698 0.5485 0.117 Uiso 1 1 calc R . .
C29 C 0.3450(3) 0.18038(17) 0.46600(11) 0.0821(7) Uani 1 1 d . . .
H29 H 0.2737 0.2122 0.4620 0.098 Uiso 1 1 calc R . .
C30 C 0.3495(2) 0.09800(14) 0.42040(10) 0.0618(5) Uani 1 1 d . . .
C3 C 0.0516(2) 0.13040(14) 0.38347(10) 0.0625(5) Uani 1 1 d . . .
H3 H 0.0580 0.1266 0.4257 0.075 Uiso 1 1 calc R . .
C31 C 0.0574(2) 0.22493(14) 0.38641(9) 0.0601(5) Uani 1 1 d . . .
C32 C 0.1187(2) 0.25355(15) 0.34486(11) 0.0691(6) Uani 1 1 d . . .
H32 H 0.1707 0.2167 0.3188 0.083 Uiso 1 1 calc R . .
C33 C 0.1036(2) 0.33582(16) 0.34166(12) 0.0762(6) Uani 1 1 d . . .
H33 H 0.1452 0.3541 0.3135 0.091 Uiso 1 1 calc R . .
C34 C 0.0274(2) 0.39099(15) 0.37998(11) 0.0735(6) Uani 1 1 d . A .
C43 C 0.0031(4) 0.4778(2) 0.3738(2) 0.0997(9) Uani 1 1 d . . .
F1A F 0.0069(8) 0.4788(4) 0.3168(3) 0.112(2) Uani 0.641(14) 1 d P A 1
F2A F -0.1115(10) 0.5036(8) 0.3870(8) 0.170(4) Uani 0.641(14) 1 d P A 1
F3A F 0.0996(10) 0.5446(4) 0.4080(3) 0.145(4) Uani 0.641(14) 1 d P A 1
F1B F -0.041(3) 0.5285(9) 0.4221(7) 0.168(8) Uani 0.359(14) 1 d P A 2
F2B F 0.106(2) 0.5202(16) 0.375(3) 0.323(19) Uani 0.359(14) 1 d P A 2
F3B F -0.082(5) 0.4633(11) 0.3251(14) 0.301(15) Uani 0.359(14) 1 d P A 2
C35 C -0.0294(3) 0.36474(17) 0.42330(12) 0.0827(7) Uani 1 1 d . . .
H35 H -0.0788 0.4026 0.4503 0.099 Uiso 1 1 calc R A .
C36 C -0.0133(3) 0.28309(16) 0.42692(10) 0.0756(6) Uani 1 1 d . A .
H36 H -0.0505 0.2666 0.4570 0.091 Uiso 1 1 calc R . .
C4 C -0.0762(2) 0.06836(14) 0.33539(10) 0.0599(5) Uani 1 1 d . . .
H4 H -0.1106 0.0243 0.3520 0.072 Uiso 1 1 calc R . .
C37 C -0.1885(2) 0.11524(13) 0.31792(10) 0.0578(5) Uani 1 1 d . . .
C38 C -0.1826(2) 0.15862(13) 0.27549(9) 0.0597(5) Uani 1 1 d . . .
H38 H -0.1116 0.1531 0.2529 0.072 Uiso 1 1 calc R . .
C39 C -0.2800(2) 0.20947(14) 0.26637(10) 0.0648(5) Uani 1 1 d . . .
H39 H -0.2741 0.2387 0.2380 0.078 Uiso 1 1 calc R . .
C40 C -0.3865(2) 0.21756(15) 0.29893(12) 0.0702(6) Uani 1 1 d . B .
C44 C -0.4930(3) 0.2718(3) 0.2880(2) 0.1004(9) Uani 1 1 d . . .
F4A F -0.5981(12) 0.2206(6) 0.2478(9) 0.184(6) Uani 0.545(16) 1 d P B 1
F5A F -0.5467(15) 0.3091(11) 0.3396(5) 0.170(5) Uani 0.545(16) 1 d P B 1
F6A F -0.4617(8) 0.3305(7) 0.2683(10) 0.163(6) Uani 0.545(16) 1 d P B 1
F4B F -0.4559(19) 0.3568(7) 0.3331(7) 0.174(6) Uani 0.455(16) 1 d P B 2
F5B F -0.4927(18) 0.2894(17) 0.2373(8) 0.209(10) Uani 0.455(16) 1 d P B 2
F6B F -0.6039(10) 0.2495(13) 0.2958(13) 0.184(8) Uani 0.455(16) 1 d P B 2
C41 C -0.3951(2) 0.17367(18) 0.34033(14) 0.0868(8) Uani 1 1 d . . .
H41 H -0.4674 0.1781 0.3621 0.104 Uiso 1 1 calc R B .
C42 C -0.2964(2) 0.12319(16) 0.34950(12) 0.0778(7) Uani 1 1 d . B .
H42 H -0.3028 0.0938 0.3777 0.093 Uiso 1 1 calc R . .
C45 C 0.94789(18) 0.52850(11) 0.12330(8) 0.0476(4) Uani 1 1 d . . .
C49 C 1.05573(18) 0.52838(11) 0.09343(8) 0.0461(4) Uani 1 1 d . . .
C50 C 1.13566(18) 0.60870(11) 0.09277(8) 0.0461(4) Uani 1 1 d . . .
C51 C 1.1197(2) 0.69808(12) 0.11641(9) 0.0551(5) Uani 1 1 d . . .
H51 H 1.0526 0.7173 0.1403 0.066 Uiso 1 1 calc R . .
C52 C 1.2049(2) 0.75824(13) 0.10397(10) 0.0625(5) Uani 1 1 d . . .
H52 H 1.1935 0.8182 0.1191 0.075 Uiso 1 1 calc R . .
C53 C 1.3064(2) 0.73147(14) 0.06967(10) 0.0667(6) Uani 1 1 d . . .
H53 H 1.3613 0.7731 0.0611 0.080 Uiso 1 1 calc R . .
C54 C 1.3269(2) 0.64314(13) 0.04789(10) 0.0604(5) Uani 1 1 d . . .
H54 H 1.3970 0.6250 0.0257 0.073 Uiso 1 1 calc R . .
C55 C 1.24197(18) 0.58223(12) 0.05949(8) 0.0485(4) Uani 1 1 d . . .
C56 C 1.23432(19) 0.48499(12) 0.03862(8) 0.0496(4) Uani 1 1 d . . .
C57 C 1.3160(2) 0.42726(13) 0.00562(9) 0.0600(5) Uani 1 1 d . . .
H57 H 1.3965 0.4491 -0.0025 0.072 Uiso 1 1 calc R . .
C58 C 1.2768(2) 0.33660(14) -0.01524(10) 0.0659(6) Uani 1 1 d . . .
H58 H 1.3320 0.2970 -0.0365 0.079 Uiso 1 1 calc R . .
C59 C 1.1562(2) 0.30527(13) -0.00456(9) 0.0644(6) Uani 1 1 d . . .
H59 H 1.1280 0.2443 -0.0213 0.077 Uiso 1 1 calc R . .
C60 C 1.0755(2) 0.36183(12) 0.03043(9) 0.0551(5) Uani 1 1 d . . .
H60 H 0.9942 0.3393 0.0374 0.066 Uiso 1 1 calc R . .
C61 C 1.11764(18) 0.45264(11) 0.05487(8) 0.0468(4) Uani 1 1 d . . .
C46 C 0.84686(18) 0.46182(12) 0.12657(8) 0.0488(4) Uani 1 1 d . . .
C62 C 0.84186(19) 0.37895(12) 0.12868(9) 0.0520(5) Uani 1 1 d . . .
C63 C 0.9550(2) 0.33252(12) 0.14160(9) 0.0545(5) Uani 1 1 d . . .
C64 C 1.0899(2) 0.36310(14) 0.16319(9) 0.0630(5) Uani 1 1 d . . .
H64 H 1.1222 0.4221 0.1716 0.076 Uiso 1 1 calc R . .
C65 C 1.1766(3) 0.30428(17) 0.17219(11) 0.0793(7) Uani 1 1 d . . .
H65 H 1.2679 0.3237 0.1865 0.095 Uiso 1 1 calc R . .
C66 C 1.1268(4) 0.21660(18) 0.15979(13) 0.0943(9) Uani 1 1 d . . .
H66 H 1.1859 0.1773 0.1650 0.113 Uiso 1 1 calc R . .
C67 C 0.9925(3) 0.18670(16) 0.14005(12) 0.0881(8) Uani 1 1 d . . .
H67 H 0.9605 0.1279 0.1325 0.106 Uiso 1 1 calc R . .
C68 C 0.9052(3) 0.24456(13) 0.13154(10) 0.0653(6) Uani 1 1 d . . .
C69 C 0.7595(3) 0.23269(13) 0.11378(10) 0.0653(6) Uani 1 1 d . . .
C70 C 0.6647(3) 0.15856(16) 0.09785(11) 0.0877(8) Uani 1 1 d . . .
H70 H 0.6911 0.1043 0.0969 0.105 Uiso 1 1 calc R . .
C71 C 0.5309(4) 0.16650(19) 0.08340(13) 0.0974(9) Uani 1 1 d . . .
H71 H 0.4666 0.1172 0.0730 0.117 Uiso 1 1 calc R . .
C72 C 0.4910(3) 0.24589(18) 0.08414(11) 0.0834(7) Uani 1 1 d . . .
H72 H 0.4000 0.2499 0.0745 0.100 Uiso 1 1 calc R . .
C73 C 0.5843(2) 0.32019(15) 0.09911(10) 0.0681(6) Uani 1 1 d . . .
H73 H 0.5566 0.3735 0.0985 0.082 Uiso 1 1 calc R . .
C74 C 0.7192(2) 0.31455(13) 0.11495(9) 0.0573(5) Uani 1 1 d . . .
C47 C 0.74140(19) 0.52611(12) 0.13406(9) 0.0514(5) Uani 1 1 d . . .
H47 H 0.6877 0.5147 0.0923 0.062 Uiso 1 1 calc R . .
C75 C 0.64921(18) 0.53609(12) 0.18170(9) 0.0520(5) Uani 1 1 d . . .
C76 C 0.5248(2) 0.56316(14) 0.17064(10) 0.0636(5) Uani 1 1 d . . .
H76 H 0.5007 0.5755 0.1341 0.076 Uiso 1 1 calc R . .
C77 C 0.4360(2) 0.57213(15) 0.21255(11) 0.0704(6) Uani 1 1 d . . .
H77 H 0.3521 0.5892 0.2038 0.084 Uiso 1 1 calc R . .
C78 C 0.4711(2) 0.55583(13) 0.26725(10) 0.0618(5) Uani 1 1 d . C .
C87 C 0.3733(3) 0.5623(2) 0.31158(14) 0.0812(7) Uani 1 1 d . . .
F7A F 0.3103(13) 0.4851(4) 0.3022(6) 0.134(5) Uani 0.522(15) 1 d P C 1
F8A F 0.4295(9) 0.5857(12) 0.3697(3) 0.160(6) Uani 0.522(15) 1 d P C 1
F9A F 0.2906(16) 0.6157(13) 0.3111(10) 0.199(8) Uani 0.522(15) 1 d P C 1
F7B F 0.3684(15) 0.6438(6) 0.3465(6) 0.158(6) Uani 0.478(15) 1 d P C 2
F8B F 0.2474(5) 0.5390(12) 0.2831(2) 0.128(5) Uani 0.478(15) 1 d P C 2
F9B F 0.3947(16) 0.5226(16) 0.3495(10) 0.198(9) Uani 0.478(15) 1 d P C 2
C79 C 0.5954(2) 0.53070(14) 0.27963(10) 0.0661(6) Uani 1 1 d . . .
H79 H 0.6203 0.5204 0.3169 0.079 Uiso 1 1 calc R C .
C80 C 0.6831(2) 0.52074(14) 0.23730(10) 0.0624(5) Uani 1 1 d . C .
H80 H 0.7666 0.5034 0.2462 0.075 Uiso 1 1 calc R . .
C48 C 0.86165(19) 0.60271(12) 0.14750(9) 0.0505(4) Uani 1 1 d . . .
H48 H 0.8468 0.6347 0.1183 0.061 Uiso 1 1 calc R . .
C81 C 0.89829(18) 0.66606(12) 0.21534(9) 0.0503(4) Uani 1 1 d . . .
C82 C 0.8361(2) 0.74149(14) 0.23569(11) 0.0714(6) Uani 1 1 d . . .
H82 H 0.7739 0.7535 0.2069 0.086 Uiso 1 1 calc R . .
C83 C 0.8644(3) 0.79953(15) 0.29795(11) 0.0803(7) Uani 1 1 d . . .
H83 H 0.8202 0.8497 0.3108 0.096 Uiso 1 1 calc R . .
C84 C 0.9569(2) 0.78395(14) 0.34108(10) 0.0675(6) Uani 1 1 d . D .
C88 C 0.9884(4) 0.8475(2) 0.40828(13) 0.0935(8) Uani 1 1 d . . .
F10A F 0.8883(10) 0.8892(11) 0.4286(5) 0.163(7) Uani 0.508(18) 1 d P D 1
F11A F 1.0270(18) 0.8137(5) 0.4472(3) 0.137(5) Uani 0.508(18) 1 d P D 1
F12A F 1.0867(17) 0.9122(8) 0.4169(3) 0.160(6) Uani 0.508(18) 1 d P D 1
F10B F 1.1032(14) 0.8488(13) 0.4373(7) 0.214(10) Uani 0.492(18) 1 d P D 2
F11B F 0.966(3) 0.9249(6) 0.4167(4) 0.184(9) Uani 0.492(18) 1 d P D 2
F12B F 0.911(2) 0.8191(12) 0.4421(5) 0.213(8) Uani 0.492(18) 1 d P D 2
C85 C 1.0196(3) 0.70925(16) 0.32128(11) 0.0806(7) Uani 1 1 d . . .
H85 H 1.0822 0.6975 0.3501 0.097 Uiso 1 1 calc R D .
C86 C 0.9908(2) 0.65126(15) 0.25894(11) 0.0736(6) Uani 1 1 d . D .
H86 H 1.0351 0.6011 0.2462 0.088 Uiso 1 1 calc R . .
C89 C 0.4743(16) 0.5798(10) 0.5193(7) 0.51(3) Uani 0.50 1 d PD . .
H89A H 0.4930 0.6205 0.5632 0.616 Uiso 0.50 1 calc PR . .
H89B H 0.4333 0.6091 0.4924 0.616 Uiso 0.50 1 calc PR . .
Cl Cl 0.6272(5) 0.5281(4) 0.4914(2) 0.555(4) Uani 1 1 d D . .
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'
Cl Cl 0.1484 0.1585 '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
C5 C1 C2 137.28(19) .
C5 C1 C4 129.84(18) .
C2 C1 C4 91.21(16) .
C1 C5 C17 128.86(19) .
C1 C5 C6 125.10(19) .
C17 C5 C6 105.34(17) .
C7 C6 C11 120.2(2) .
C7 C6 C5 131.0(2) .
C11 C6 C5 108.81(19) .
C8 C7 C6 119.0(2) .
C8 C7 H7 120.5 .
C6 C7 H7 120.5 .
C9 C8 C7 120.8(3) .
C9 C8 H8 119.6 .
C7 C8 H8 119.6 .
C8 C9 C10 121.3(2) .
C8 C9 H9 119.4 .
C10 C9 H9 119.4 .
C9 C10 C11 118.8(2) .
C9 C10 H10 120.6 .
C11 C10 H10 120.6 .
C10 C11 C6 119.7(2) .
C10 C11 C12 131.6(2) .
C6 C11 C12 108.68(18) .
C13 C12 C17 120.6(2) .
C13 C12 C11 131.1(2) .
C17 C12 C11 108.32(18) .
C14 C13 C12 119.3(2) .
C14 C13 H13 120.4 .
C12 C13 H13 120.4 .
C13 C14 C15 120.9(2) .
C13 C14 H14 119.5 .
C15 C14 H14 119.5 .
C16 C15 C14 120.6(2) .
C16 C15 H15 119.7 .
C14 C15 H15 119.7 .
C15 C16 C17 119.0(2) .
C15 C16 H16 120.5 .
C17 C16 H16 120.5 .
C16 C17 C12 119.55(19) .
C16 C17 C5 131.50(19) .
C12 C17 C5 108.74(18) .
C18 C2 C1 137.39(19) .
C18 C2 C3 127.75(18) .
C1 C2 C3 91.91(16) .
C2 C18 C30 124.31(19) .
C2 C18 C19 129.84(19) .
C30 C18 C19 105.59(17) .
C20 C19 C24 119.47(19) .
C20 C19 C18 131.89(19) .
C24 C19 C18 108.47(18) .
C19 C20 C21 119.1(2) .
C19 C20 H20 120.5 .
C21 C20 H20 120.5 .
C22 C21 C20 121.0(2) .
C22 C21 H21 119.5 .
C20 C21 H21 119.5 .
C21 C22 C23 120.6(2) .
C21 C22 H22 119.7 .
C23 C22 H22 119.7 .
C22 C23 C24 119.2(2) .
C22 C23 H23 120.4 .
C24 C23 H23 120.4 .
C23 C24 C19 120.7(2) .
C23 C24 C25 130.7(2) .
C19 C24 C25 108.59(18) .
C26 C25 C30 121.0(2) .
C26 C25 C24 130.5(2) .
C30 C25 C24 108.47(18) .
C27 C26 C25 118.5(2) .
C27 C26 H26 120.8 .
C25 C26 H26 120.8 .
C26 C27 C28 121.0(2) .
C26 C27 H27 119.5 .
C28 C27 H27 119.5 .
C29 C28 C27 120.8(3) .
C29 C28 H28 119.6 .
C27 C28 H28 119.6 .
C28 C29 C30 119.2(2) .
C28 C29 H29 120.4 .
C30 C29 H29 120.4 .
C29 C30 C25 119.5(2) .
C29 C30 C18 131.5(2) .
C25 C30 C18 108.89(18) .
C31 C3 C2 119.23(18) .
C31 C3 C4 112.11(16) .
C2 C3 C4 86.50(15) .
C31 C3 H3 112.2 .
C2 C3 H3 112.2 .
C4 C3 H3 112.2 .
C36 C31 C32 118.2(2) .
C36 C31 C3 119.2(2) .
C32 C31 C3 122.18(19) .
C33 C32 C31 120.8(2) .
C33 C32 H32 119.6 .
C31 C32 H32 119.6 .
C34 C33 C32 120.2(2) .
C34 C33 H33 119.9 .
C32 C33 H33 119.9 .
C33 C34 C35 119.4(2) .
C33 C34 C43 120.5(2) .
C35 C34 C43 120.1(2) .
F2B C43 F3B 113.5(16) .
F2B C43 F1B 102.8(15) .
F3B C43 F1B 109.1(14) .
F2A C43 F1A 105.2(6) .
F2A C43 F3A 107.9(6) .
F1A C43 F3A 100.4(5) .
F2B C43 C34 111.3(9) .
F3B C43 C34 109.0(8) .
F1B C43 C34 111.1(6) .
F2A C43 C34 114.8(4) .
F1A C43 C34 113.8(3) .
F3A C43 C34 113.5(4) .
C36 C35 C34 120.3(2) .
C36 C35 H35 119.8 .
C34 C35 H35 119.8 .
C35 C36 C31 120.9(2) .
C35 C36 H36 119.6 .
C31 C36 H36 119.6 .
C37 C4 C1 122.65(17) .
C37 C4 C3 116.13(17) .
C1 C4 C3 86.48(15) .
C37 C4 H4 109.8 .
C1 C4 H4 109.8 .
C3 C4 H4 109.8 .
C42 C37 C38 118.0(2) .
C42 C37 C4 119.01(19) .
C38 C37 C4 122.64(18) .
C39 C38 C37 120.88(19) .
C39 C38 H38 119.6 .
C37 C38 H38 119.6 .
C38 C39 C40 120.3(2) .
C38 C39 H39 119.8 .
C40 C39 H39 119.8 .
C41 C40 C39 119.5(2) .
C41 C40 C44 120.5(3) .
C39 C40 C44 120.0(3) .
F6B C44 F5B 113.7(8) .
F6A C44 F4A 106.9(7) .
F6A C44 F5A 107.3(7) .
F4A C44 F5A 101.6(7) .
F6B C44 F4B 104.6(8) .
F5B C44 F4B 99.5(9) .
F6B C44 C40 116.2(6) .
F6A C44 C40 117.0(4) .
F5B C44 C40 113.9(5) .
F4A C44 C40 110.8(5) .
F5A C44 C40 112.0(5) .
F4B C44 C40 106.7(5) .
C40 C41 C42 119.7(2) .
C40 C41 H41 120.1 .
C42 C41 H41 120.1 .
C37 C42 C41 121.5(2) .
C37 C42 H42 119.3 .
C41 C42 H42 119.3 .
C49 C45 C46 136.45(17) .
C49 C45 C48 128.74(16) .
C46 C45 C48 92.06(14) .
C45 C49 C61 129.45(16) .
C45 C49 C50 125.46(16) .
C61 C49 C50 105.08(15) .
C51 C50 C55 119.19(17) .
C51 C50 C49 131.89(17) .
C55 C50 C49 108.89(15) .
C52 C51 C50 119.00(19) .
C52 C51 H51 120.5 .
C50 C51 H51 120.5 .
C53 C52 C51 121.46(19) .
C53 C52 H52 119.3 .
C51 C52 H52 119.3 .
C52 C53 C54 120.24(19) .
C52 C53 H53 119.9 .
C54 C53 H53 119.9 .
C55 C54 C53 118.93(19) .
C55 C54 H54 120.5 .
C53 C54 H54 120.5 .
C54 C55 C50 121.10(17) .
C54 C55 C56 130.58(18) .
C50 C55 C56 108.18(16) .
C57 C56 C61 120.76(17) .
C57 C56 C55 130.89(18) .
C61 C56 C55 108.27(16) .
C56 C57 C58 119.2(2) .
C56 C57 H57 120.4 .
C58 C57 H57 120.4 .
C59 C58 C57 119.84(19) .
C59 C58 H58 120.1 .
C57 C58 H58 120.1 .
C58 C59 C60 121.78(19) .
C58 C59 H59 119.1 .
C60 C59 H59 119.1 .
C59 C60 C61 118.8(2) .
C59 C60 H60 120.6 .
C61 C60 H60 120.6 .
C60 C61 C56 119.07(17) .
C60 C61 C49 131.61(18) .
C56 C61 C49 109.13(15) .
C62 C46 C45 137.44(18) .
C62 C46 C47 131.11(17) .
C45 C46 C47 91.20(14) .
C46 C62 C63 127.79(18) .
C46 C62 C74 126.41(18) .
C63 C62 C74 105.73(16) .
C64 C63 C68 120.57(19) .
C64 C63 C62 130.72(18) .
C68 C63 C62 108.63(19) .
C63 C64 C65 118.9(2) .
C63 C64 H64 120.6 .
C65 C64 H64 120.6 .
C66 C65 C64 119.9(3) .
C66 C65 H65 120.0 .
C64 C65 H65 120.0 .
C67 C66 C65 121.3(2) .
C67 C66 H66 119.4 .
C65 C66 H66 119.4 .
C66 C67 C68 119.4(2) .
C66 C67 H67 120.3 .
C68 C67 H67 120.3 .
C67 C68 C63 119.9(2) .
C67 C68 C69 131.3(2) .
C63 C68 C69 108.80(18) .
C70 C69 C74 120.3(2) .
C70 C69 C68 131.2(2) .
C74 C69 C68 108.44(18) .
C71 C70 C69 119.0(2) .
C71 C70 H70 120.5 .
C69 C70 H70 120.5 .
C72 C71 C70 121.0(2) .
C72 C71 H71 119.5 .
C70 C71 H71 119.5 .
C71 C72 C73 120.8(3) .
C71 C72 H72 119.6 .
C73 C72 H72 119.6 .
C72 C73 C74 119.5(2) .
C72 C73 H73 120.3 .
C74 C73 H73 120.3 .
C73 C74 C69 119.43(19) .
C73 C74 C62 132.19(19) .
C69 C74 C62 108.12(19) .
C75 C47 C46 121.63(15) .
C75 C47 C48 119.10(16) .
C46 C47 C48 87.09(13) .
C75 C47 H47 109.0 .
C46 C47 H47 109.0 .
C48 C47 H47 109.0 .
C80 C75 C76 117.70(19) .
C80 C75 C47 123.05(17) .
C76 C75 C47 119.24(17) .
C77 C76 C75 121.4(2) .
C77 C76 H76 119.3 .
C75 C76 H76 119.3 .
C78 C77 C76 119.97(19) .
C78 C77 H77 120.0 .
C76 C77 H77 120.0 .
C77 C78 C79 119.4(2) .
C77 C78 C87 120.1(2) .
C79 C78 C87 120.5(2) .
F9A C87 F8A 105.6(7) .
F9B C87 F7B 105.4(8) .
F9A C87 F7A 109.7(6) .
F8A C87 F7A 100.8(6) .
F9B C87 F8B 108.3(7) .
F7B C87 F8B 100.0(6) .
F9A C87 C78 114.9(4) .
F9B C87 C78 116.2(4) .
F8A C87 C78 113.3(4) .
F7B C87 C78 111.5(5) .
F7A C87 C78 111.5(3) .
F8B C87 C78 113.8(3) .
C80 C79 C78 120.4(2) .
C80 C79 H79 119.8 .
C78 C79 H79 119.8 .
C79 C80 C75 121.09(19) .
C79 C80 H80 119.5 .
C75 C80 H80 119.5 .
C81 C48 C45 118.54(15) .
C81 C48 C47 115.36(15) .
C45 C48 C47 86.57(13) .
C81 C48 H48 111.4 .
C45 C48 H48 111.4 .
C47 C48 H48 111.4 .
C86 C81 C82 117.68(19) .
C86 C81 C48 122.57(17) .
C82 C81 C48 119.74(17) .
C81 C82 C83 121.2(2) .
C81 C82 H82 119.4 .
C83 C82 H82 119.4 .
C84 C83 C82 120.5(2) .
C84 C83 H83 119.7 .
C82 C83 H83 119.7 .
C85 C84 C83 118.7(2) .
C85 C84 C88 120.9(2) .
C83 C84 C88 120.4(2) .
F11B C88 F10B 109.6(8) .
F11A C88 F10A 105.8(7) .
F11A C88 F12A 104.6(6) .
F10A C88 F12A 104.5(6) .
F11B C88 F12B 105.7(8) .
F10B C88 F12B 100.8(8) .
F11A C88 C84 114.5(4) .
F11B C88 C84 115.3(4) .
F10B C88 C84 115.5(5) .
F10A C88 C84 114.2(5) .
F12A C88 C84 112.2(4) .
F12B C88 C84 108.4(6) .
C84 C85 C86 120.6(2) .
C84 C85 H85 119.7 .
C86 C85 H85 119.7 .
C81 C86 C85 121.3(2) .
C81 C86 H86 119.4 .
C85 C86 H86 119.4 .
Cl C89 Cl 95.4(8) 2_666
Cl C89 H89A 112.7 2_666
Cl C89 H89A 112.7 .
Cl C89 H89B 112.7 2_666
Cl C89 H89B 112.7 .
H89A C89 H89B 110.1 .
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(3) .
C1 C2 1.457(3) .
C1 C4 1.537(3) .
C5 C17 1.474(3) .
C5 C6 1.483(3) .
C6 C7 1.391(3) .
C6 C11 1.400(3) .
C7 C8 1.380(3) .
C7 H7 0.9300 .
C8 C9 1.372(4) .
C8 H8 0.9300 .
C9 C10 1.378(4) .
C9 H9 0.9300 .
C10 C11 1.399(3) .
C10 H10 0.9300 .
C11 C12 1.459(3) .
C12 C13 1.380(3) .
C12 C17 1.413(3) .
C13 C14 1.374(4) .
C13 H13 0.9300 .
C14 C15 1.390(3) .
C14 H14 0.9300 .
C15 C16 1.389(3) .
C15 H15 0.9300 .
C16 C17 1.391(3) .
C16 H16 0.9300 .
C2 C18 1.359(3) .
C2 C3 1.527(3) .
C18 C30 1.477(3) .
C18 C19 1.479(3) .
C19 C20 1.383(3) .
C19 C24 1.405(3) .
C20 C21 1.387(3) .
C20 H20 0.9300 .
C21 C22 1.376(3) .
C21 H21 0.9300 .
C22 C23 1.376(3) .
C22 H22 0.9300 .
C23 C24 1.379(3) .
C23 H23 0.9300 .
C24 C25 1.464(3) .
C25 C26 1.383(3) .
C25 C30 1.398(3) .
C26 C27 1.371(4) .
C26 H26 0.9300 .
C27 C28 1.382(4) .
C27 H27 0.9300 .
C28 C29 1.377(3) .
C28 H28 0.9300 .
C29 C30 1.382(3) .
C29 H29 0.9300 .
C3 C31 1.503(3) .
C3 C4 1.595(3) .
C3 H3 0.9800 .
C31 C36 1.384(3) .
C31 C32 1.385(3) .
C32 C33 1.377(3) .
C32 H32 0.9300 .
C33 C34 1.374(3) .
C33 H33 0.9300 .
C34 C35 1.377(3) .
C34 C43 1.495(4) .
C43 F2B 1.195(17) .
C43 F3B 1.248(13) .
C43 F1B 1.279(11) .
C43 F2A 1.298(6) .
C43 F1A 1.311(6) .
C43 F3A 1.335(8) .
C35 C36 1.372(3) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C4 C37 1.498(3) .
C4 H4 0.9800 .
C37 C42 1.375(3) .
C37 C38 1.385(3) .
C38 C39 1.370(3) .
C38 H38 0.9300 .
C39 C40 1.377(3) .
C39 H39 0.9300 .
C40 C41 1.374(3) .
C40 C44 1.488(4) .
C44 F6B 1.209(8) .
C44 F6A 1.223(8) .
C44 F5B 1.286(9) .
C44 F4A 1.318(8) .
C44 F5A 1.330(8) .
C44 F4B 1.386(11) .
C41 C42 1.376(3) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C45 C49 1.361(3) .
C45 C46 1.459(3) .
C45 C48 1.525(2) .
C49 C61 1.473(2) .
C49 C50 1.485(2) .
C50 C51 1.385(2) .
C50 C55 1.405(3) .
C51 C52 1.381(3) .
C51 H51 0.9300 .
C52 C53 1.376(3) .
C52 H52 0.9300 .
C53 C54 1.380(3) .
C53 H53 0.9300 .
C54 C55 1.378(3) .
C54 H54 0.9300 .
C55 C56 1.468(3) .
C56 C57 1.381(3) .
C56 C61 1.402(3) .
C57 C58 1.382(3) .
C57 H57 0.9300 .
C58 C59 1.370(3) .
C58 H58 0.9300 .
C59 C60 1.383(3) .
C59 H59 0.9300 .
C60 C61 1.386(3) .
C60 H60 0.9300 .
C46 C62 1.356(2) .
C46 C47 1.528(3) .
C62 C63 1.468(3) .
C62 C74 1.484(3) .
C63 C64 1.379(3) .
C63 C68 1.402(3) .
C64 C65 1.389(3) .
C64 H64 0.9300 .
C65 C66 1.386(4) .
C65 H65 0.9300 .
C66 C67 1.368(4) .
C66 H66 0.9300 .
C67 C68 1.378(3) .
C67 H67 0.9300 .
C68 C69 1.456(3) .
C69 C70 1.387(3) .
C69 C74 1.407(3) .
C70 C71 1.377(4) .
C70 H70 0.9300 .
C71 C72 1.369(4) .
C71 H71 0.9300 .
C72 C73 1.383(3) .
C72 H72 0.9300 .
C73 C74 1.383(3) .
C73 H73 0.9300 .
C47 C75 1.498(3) .
C47 C48 1.588(3) .
C47 H47 0.9800 .
C75 C80 1.381(3) .
C75 C76 1.384(3) .
C76 C77 1.375(3) .
C76 H76 0.9300 .
C77 C78 1.372(3) .
C77 H77 0.9300 .
C78 C79 1.374(3) .
C78 C87 1.490(3) .
C87 F9A 1.248(6) .
C87 F9B 1.252(6) .
C87 F8A 1.281(8) .
C87 F7B 1.288(8) .
C87 F7A 1.293(6) .
C87 F8B 1.313(5) .
C79 C80 1.373(3) .
C79 H79 0.9300 .
C80 H80 0.9300 .
C48 C81 1.504(3) .
C48 H48 0.9800 .
C81 C86 1.370(3) .
C81 C82 1.376(3) .
C82 C83 1.378(3) .
C82 H82 0.9300 .
C83 C84 1.369(3) .
C83 H83 0.9300 .
C84 C85 1.368(3) .
C84 C88 1.492(3) .
C88 F11A 1.234(7) .
C88 F11B 1.242(7) .
C88 F10B 1.254(8) .
C88 F10A 1.304(8) .
C88 F12A 1.331(7) .
C88 F12B 1.331(10) .
C85 C86 1.379(3) .
C85 H85 0.9300 .
C86 H86 0.9300 .
C89 Cl 1.879(11) 2_666
C89 Cl 1.892(14) .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
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
C2 C1 C5 C17 -9.7(4)
C4 C1 C5 C17 151.1(2)
C2 C1 C5 C6 -178.7(2)
C4 C1 C5 C6 -17.8(3)
C1 C5 C6 C7 -14.6(3)
C17 C5 C6 C7 174.3(2)
C1 C5 C6 C11 167.65(18)
C17 C5 C6 C11 -3.5(2)
C11 C6 C7 C8 -3.7(3)
C5 C6 C7 C8 178.86(19)
C6 C7 C8 C9 -0.4(3)
C7 C8 C9 C10 2.9(4)
C8 C9 C10 C11 -1.4(3)
C9 C10 C11 C6 -2.7(3)
C9 C10 C11 C12 177.9(2)
C7 C6 C11 C10 5.2(3)
C5 C6 C11 C10 -176.82(17)
C7 C6 C11 C12 -175.25(17)
C5 C6 C11 C12 2.7(2)
C10 C11 C12 C13 -0.9(4)
C6 C11 C12 C13 179.6(2)
C10 C11 C12 C17 178.6(2)
C6 C11 C12 C17 -0.9(2)
C17 C12 C13 C14 -1.2(3)
C11 C12 C13 C14 178.2(2)
C12 C13 C14 C15 -0.7(3)
C13 C14 C15 C16 0.9(3)
C14 C15 C16 C17 0.7(3)
C15 C16 C17 C12 -2.5(3)
C15 C16 C17 C5 -176.68(19)
C13 C12 C17 C16 2.8(3)
C11 C12 C17 C16 -176.71(16)
C13 C12 C17 C5 178.22(17)
C11 C12 C17 C5 -1.3(2)
C1 C5 C17 C16 6.9(3)
C6 C5 C17 C16 177.54(19)
C1 C5 C17 C12 -167.77(19)
C6 C5 C17 C12 2.9(2)
C5 C1 C2 C18 -49.9(4)
C4 C1 C2 C18 144.7(3)
C5 C1 C2 C3 149.9(2)
C4 C1 C2 C3 -15.50(15)
C1 C2 C18 C30 -174.0(2)
C3 C2 C18 C30 -19.3(3)
C1 C2 C18 C19 -0.8(4)
C3 C2 C18 C19 153.9(2)
C2 C18 C19 C20 0.7(4)
C30 C18 C19 C20 174.9(2)
C2 C18 C19 C24 -174.4(2)
C30 C18 C19 C24 -0.2(2)
C24 C19 C20 C21 -1.8(3)
C18 C19 C20 C21 -176.4(2)
C19 C20 C21 C22 -0.2(4)
C20 C21 C22 C23 1.7(4)
C21 C22 C23 C24 -1.1(4)
C22 C23 C24 C19 -0.8(3)
C22 C23 C24 C25 176.8(2)
C20 C19 C24 C23 2.3(3)
C18 C19 C24 C23 178.06(19)
C20 C19 C24 C25 -175.79(19)
C18 C19 C24 C25 0.0(2)
C23 C24 C25 C26 3.2(4)
C19 C24 C25 C26 -178.9(2)
C23 C24 C25 C30 -177.6(2)
C19 C24 C25 C30 0.2(2)
C30 C25 C26 C27 -0.4(3)
C24 C25 C26 C27 178.7(2)
C25 C26 C27 C28 -0.4(4)
C26 C27 C28 C29 0.2(4)
C27 C28 C29 C30 0.7(4)
C28 C29 C30 C25 -1.5(4)
C28 C29 C30 C18 -178.4(2)
C26 C25 C30 C29 1.3(3)
C24 C25 C30 C29 -178.0(2)
C26 C25 C30 C18 178.90(19)
C24 C25 C30 C18 -0.4(2)
C2 C18 C30 C29 -7.8(4)
C19 C18 C30 C29 177.6(2)
C2 C18 C30 C25 174.96(19)
C19 C18 C30 C25 0.4(2)
C18 C2 C3 C31 98.3(3)
C1 C2 C3 C31 -98.5(2)
C18 C2 C3 C4 -148.2(2)
C1 C2 C3 C4 14.95(15)
C2 C3 C31 C36 -176.13(19)
C4 C3 C31 C36 85.1(2)
C2 C3 C31 C32 11.3(3)
C4 C3 C31 C32 -87.4(2)
C36 C31 C32 C33 -3.4(3)
C3 C31 C32 C33 169.2(2)
C31 C32 C33 C34 0.1(4)
C32 C33 C34 C35 2.5(4)
C32 C33 C34 C43 -175.9(3)
C33 C34 C43 F2B -51(3)
C35 C34 C43 F2B 131(3)
C33 C34 C43 F3B 75(3)
C35 C34 C43 F3B -103(3)
C33 C34 C43 F1B -164.4(16)
C35 C34 C43 F1B 17.1(16)
C33 C34 C43 F2A 148.8(9)
C35 C34 C43 F2A -29.7(10)
C33 C34 C43 F1A 27.5(6)
C35 C34 C43 F1A -151.0(5)
C33 C34 C43 F3A -86.5(7)
C35 C34 C43 F3A 95.1(7)
C33 C34 C35 C36 -1.9(4)
C43 C34 C35 C36 176.5(3)
C34 C35 C36 C31 -1.4(4)
C32 C31 C36 C35 4.0(3)
C3 C31 C36 C35 -168.9(2)
C5 C1 C4 C37 -33.3(3)
C2 C1 C4 C37 133.84(19)
C5 C1 C4 C3 -152.3(2)
C2 C1 C4 C3 14.85(14)
C31 C3 C4 C37 -18.8(2)
C2 C3 C4 C37 -139.06(17)
C31 C3 C4 C1 106.04(17)
C2 C3 C4 C1 -14.18(14)
C1 C4 C37 C42 159.1(2)
C3 C4 C37 C42 -97.5(2)
C1 C4 C37 C38 -27.3(3)
C3 C4 C37 C38 76.1(2)
C42 C37 C38 C39 1.4(3)
C4 C37 C38 C39 -172.25(19)
C37 C38 C39 C40 -0.7(3)
C38 C39 C40 C41 -0.5(3)
C38 C39 C40 C44 -179.0(3)
C41 C40 C44 F6B -27.4(16)
C39 C40 C44 F6B 151.1(16)
C41 C40 C44 F6A 156.9(11)
C39 C40 C44 F6A -24.6(11)
C41 C40 C44 F5B -162.5(14)
C39 C40 C44 F5B 16.0(15)
C41 C40 C44 F4A -80.2(11)
C39 C40 C44 F4A 98.3(11)
C41 C40 C44 F5A 32.5(11)
C39 C40 C44 F5A -149.1(11)
C41 C40 C44 F4B 88.8(12)
C39 C40 C44 F4B -92.7(11)
C39 C40 C41 C42 0.9(4)
C44 C40 C41 C42 179.4(3)
C38 C37 C42 C41 -1.0(4)
C4 C37 C42 C41 172.9(2)
C40 C41 C42 C37 -0.2(4)
C46 C45 C49 C61 -6.0(3)
C48 C45 C49 C61 -161.64(18)
C46 C45 C49 C50 172.88(19)
C48 C45 C49 C50 17.3(3)
C45 C49 C50 C51 -4.7(3)
C61 C49 C50 C51 174.45(19)
C45 C49 C50 C55 177.49(17)
C61 C49 C50 C55 -3.38(19)
C55 C50 C51 C52 3.1(3)
C49 C50 C51 C52 -174.56(18)
C50 C51 C52 C53 -1.2(3)
C51 C52 C53 C54 -1.4(3)
C52 C53 C54 C55 1.9(3)
C53 C54 C55 C50 0.1(3)
C53 C54 C55 C56 175.33(19)
C51 C50 C55 C54 -2.6(3)
C49 C50 C55 C54 175.54(16)
C51 C50 C55 C56 -178.78(16)
C49 C50 C55 C56 -0.63(19)
C54 C55 C56 C57 5.7(3)
C50 C55 C56 C57 -178.63(19)
C54 C55 C56 C61 -171.01(19)
C50 C55 C56 C61 4.7(2)
C61 C56 C57 C58 4.5(3)
C55 C56 C57 C58 -171.86(19)
C56 C57 C58 C59 1.8(3)
C57 C58 C59 C60 -4.3(3)
C58 C59 C60 C61 0.5(3)
C59 C60 C61 C56 5.8(3)
C59 C60 C61 C49 -179.75(18)
C57 C56 C61 C60 -8.3(3)
C55 C56 C61 C60 168.79(16)
C57 C56 C61 C49 176.05(16)
C55 C56 C61 C49 -6.86(19)
C45 C49 C61 C60 10.5(3)
C50 C49 C61 C60 -168.58(18)
C45 C49 C61 C56 -174.59(18)
C50 C49 C61 C56 6.32(19)
C49 C45 C46 C62 38.3(4)
C48 C45 C46 C62 -160.5(2)
C49 C45 C46 C47 -147.4(2)
C48 C45 C46 C47 13.80(14)
C45 C46 C62 C63 14.0(4)
C47 C46 C62 C63 -158.40(19)
C45 C46 C62 C74 -162.6(2)
C47 C46 C62 C74 25.0(3)
C46 C62 C63 C64 10.3(3)
C74 C62 C63 C64 -172.5(2)
C46 C62 C63 C68 -172.91(19)
C74 C62 C63 C68 4.3(2)
C68 C63 C64 C65 2.8(3)
C62 C63 C64 C65 179.20(19)
C63 C64 C65 C66 -0.3(3)
C64 C65 C66 C67 -1.5(4)
C65 C66 C67 C68 0.9(4)
C66 C67 C68 C63 1.6(4)
C66 C67 C68 C69 -177.1(2)
C64 C63 C68 C67 -3.4(3)
C62 C63 C68 C67 179.42(19)
C64 C63 C68 C69 175.56(18)
C62 C63 C68 C69 -1.6(2)
C67 C68 C69 C70 -2.6(4)
C63 C68 C69 C70 178.6(2)
C67 C68 C69 C74 176.9(2)
C63 C68 C69 C74 -1.9(2)
C74 C69 C70 C71 -0.1(3)
C68 C69 C70 C71 179.4(2)
C69 C70 C71 C72 0.5(4)
C70 C71 C72 C73 0.4(4)
C71 C72 C73 C74 -1.5(3)
C72 C73 C74 C69 1.8(3)
C72 C73 C74 C62 175.2(2)
C70 C69 C74 C73 -1.0(3)
C68 C69 C74 C73 179.39(18)
C70 C69 C74 C62 -175.84(19)
C68 C69 C74 C62 4.6(2)
C46 C62 C74 C73 -2.1(3)
C63 C62 C74 C73 -179.3(2)
C46 C62 C74 C69 171.81(18)
C63 C62 C74 C69 -5.4(2)
C62 C46 C47 C75 38.9(3)
C45 C46 C47 C75 -135.97(17)
C62 C46 C47 C48 161.6(2)
C45 C46 C47 C48 -13.24(14)
C46 C47 C75 C80 27.7(3)
C48 C47 C75 C80 -78.2(2)
C46 C47 C75 C76 -153.24(18)
C48 C47 C75 C76 100.8(2)
C80 C75 C76 C77 -1.8(3)
C47 C75 C76 C77 179.12(19)
C75 C76 C77 C78 1.3(3)
C76 C77 C78 C79 0.1(3)
C76 C77 C78 C87 -177.8(2)
C77 C78 C87 F9A -28.7(14)
C79 C78 C87 F9A 153.5(14)
C77 C78 C87 F9B 159.8(15)
C79 C78 C87 F9B -18.1(15)
C77 C78 C87 F8A -150.1(10)
C79 C78 C87 F8A 32.1(10)
C77 C78 C87 F7B -79.3(10)
C79 C78 C87 F7B 102.8(10)
C77 C78 C87 F7A 96.9(9)
C79 C78 C87 F7A -80.9(9)
C77 C78 C87 F8B 32.9(10)
C79 C78 C87 F8B -145.0(9)
C77 C78 C79 C80 -0.9(3)
C87 C78 C79 C80 177.0(2)
C78 C79 C80 C75 0.4(3)
C76 C75 C80 C79 1.0(3)
C47 C75 C80 C79 -179.99(19)
C49 C45 C48 C81 -92.7(2)
C46 C45 C48 C81 103.82(17)
C49 C45 C48 C47 150.17(19)
C46 C45 C48 C47 -13.29(14)
C75 C47 C48 C81 17.5(2)
C46 C47 C48 C81 -107.39(16)
C75 C47 C48 C45 137.62(16)
C46 C47 C48 C45 12.68(13)
C45 C48 C81 C86 -11.3(3)
C47 C48 C81 C86 89.2(2)
C45 C48 C81 C82 169.80(18)
C47 C48 C81 C82 -89.7(2)
C86 C81 C82 C83 -0.9(3)
C48 C81 C82 C83 178.0(2)
C81 C82 C83 C84 0.9(4)
C82 C83 C84 C85 -0.7(4)
C82 C83 C84 C88 179.3(3)
C85 C84 C88 F11A -27.7(10)
C83 C84 C88 F11A 152.4(10)
C85 C84 C88 F11B 155.7(15)
C83 C84 C88 F11B -24.3(16)
C85 C84 C88 F10B 26.1(16)
C83 C84 C88 F10B -153.8(16)
C85 C84 C88 F10A -149.9(11)
C83 C84 C88 F10A 30.1(12)
C85 C84 C88 F12A 91.4(11)
C83 C84 C88 F12A -88.5(11)
C85 C84 C88 F12B -86.0(14)
C83 C84 C88 F12B 94.0(14)
C83 C84 C85 C86 0.6(4)
C88 C84 C85 C86 -179.4(3)
C82 C81 C86 C85 0.8(3)
C48 C81 C86 C85 -178.1(2)
C84 C85 C86 C81 -0.6(4)
