#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/54/1505498.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_1505498
loop_
_publ_author_name
'Nuñez, Jose E'
'Natarajan, Arunkumar'
'Khan, Saeed I.'
'Garcia-Garibay, Miguel A'
_publ_section_title
;
 Synthesis of a triply-bridged molecular gyroscope by a directed
 meridional cyclization strategy.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              3559
_journal_page_last               3561
_journal_paper_doi               10.1021/ol071379y
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         '2(C78 H88 O6), 2(C7 H8), C7 H8, 0.15(C6 H6)'
_chemical_formula_sum            'C177.9 H200.9 O12'
_chemical_formula_weight         2531.09
_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                111.384(2)
_cell_angle_beta                 96.2430(10)
_cell_angle_gamma                90.9480(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6972(16)
_cell_length_b                   18.122(3)
_cell_length_c                   18.781(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3678.3(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36719
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.9262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plates'
_exptl_crystal_F_000             1364.3
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         20417
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0678P)²+1.1042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                14810
_reflns_number_total             20417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol071379y-file001.cif
_cod_data_source_block           gg3106s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C177.90 H200.90 O12'
_cod_database_code               1505498
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
O1 O 0.48588(8) 0.79209(7) 0.77096(6) 0.0272(2) Uani 1 1 d . A .
O2 O 0.36640(8) 0.69955(6) 0.21372(6) 0.0229(2) Uani 1 1 d . . .
O3 O -0.26345(9) 0.93061(6) 0.24346(6) 0.0236(2) Uani 1 1 d . . .
O4 O -0.17194(9) 1.00236(6) 0.78326(6) 0.0261(2) Uani 1 1 d . . .
O5 O -0.17056(9) 0.56785(7) 0.76443(7) 0.0306(2) Uani 1 1 d . . .
O6 O -0.32202(10) 0.47663(6) 0.18084(6) 0.0292(2) Uani 1 1 d . . .
C1 C -0.06964(12) 0.60898(9) 0.80301(9) 0.0241(3) Uani 1 1 d . . .
C2 C 0.00132(13) 0.59103(10) 0.85852(9) 0.0284(3) Uani 1 1 d . . .
H2 H -0.0176 0.5466 0.8714 0.034 Uiso 1 1 calc R . .
C3 C 0.09990(14) 0.63942(10) 0.89445(9) 0.0308(3) Uani 1 1 d . . .
H3 H 0.1487 0.6277 0.9323 0.037 Uiso 1 1 calc R . .
C4 C 0.12919(12) 0.70471(9) 0.87650(9) 0.0254(3) Uani 1 1 d . . .
H4 H 0.1972 0.7371 0.9019 0.031 Uiso 1 1 calc R . .
C5 C 0.05834(11) 0.72227(8) 0.82107(7) 0.0189(3) Uani 1 1 d . . .
C6 C -0.04034(12) 0.67378(9) 0.78420(8) 0.0218(3) Uani 1 1 d . . .
H6 H -0.0884 0.6850 0.7457 0.026 Uiso 1 1 calc R . .
C7 C -0.00954(14) 0.67037(10) 0.51223(9) 0.0229(3) Uani 0.88 1 d P A 1
H7 H -0.0283 0.6275 0.5274 0.027 Uiso 0.88 1 calc PR A 1
C8 C -0.02845(14) 0.66124(10) 0.43510(9) 0.0225(3) Uani 0.88 1 d P A 1
H8 H -0.0604 0.6122 0.3974 0.027 Uiso 0.88 1 calc PR A 1
C9 C 0.00021(12) 0.72534(9) 0.41284(8) 0.0209(3) Uani 1 1 d . . .
C10 C 0.04505(15) 0.79642(10) 0.46795(9) 0.0196(3) Uani 0.88 1 d P A 1
H10 H 0.0636 0.8397 0.4532 0.024 Uiso 0.88 1 calc PR A 1
C11 C 0.06326(15) 0.80517(10) 0.54493(9) 0.0202(3) Uani 0.88 1 d P A 1
H11 H 0.0940 0.8547 0.5823 0.024 Uiso 0.88 1 calc PR A 1
C7A C 0.0777(14) 0.6900(9) 0.5213(9) 0.040(3) Uiso 0.12 1 d P A 2
H7A H 0.1229 0.6546 0.5375 0.048 Uiso 0.12 1 calc PR A 2
C8A C 0.0595(14) 0.6777(9) 0.4425(9) 0.039(3) Uiso 0.12 1 d P A 2
H8A H 0.0910 0.6327 0.4077 0.047 Uiso 0.12 1 calc PR A 2
C10A C -0.0068(17) 0.8062(11) 0.4746(11) 0.043(4) Uiso 0.12 1 d P A 2
H10A H -0.0214 0.8506 0.4603 0.051 Uiso 0.12 1 calc PR A 2
C11A C 0.007(2) 0.8160(13) 0.5498(13) 0.056(5) Uiso 0.12 1 d P A 2
H11A H -0.0012 0.8658 0.5890 0.068 Uiso 0.12 1 calc PR A 2
C12 C 0.03787(12) 0.74388(9) 0.56851(8) 0.0220(3) Uani 1 1 d . . .
C13 C -0.18613(11) 0.57871(8) 0.17824(8) 0.0189(3) Uani 1 1 d . . .
H13 H -0.1372 0.5756 0.2207 0.023 Uiso 1 1 calc R . .
C14 C -0.28557(12) 0.52835(8) 0.14891(8) 0.0207(3) Uani 1 1 d . . .
C15 C -0.35544(11) 0.53067(8) 0.08470(8) 0.0220(3) Uani 1 1 d . . .
H15 H -0.4225 0.4959 0.0639 0.026 Uiso 1 1 calc R . .
C16 C -0.32619(12) 0.58398(8) 0.05162(8) 0.0222(3) Uani 1 1 d . . .
H16 H -0.3733 0.5854 0.0077 0.027 Uiso 1 1 calc R . .
C17 C -0.22832(12) 0.63582(8) 0.08195(8) 0.0200(3) Uani 1 1 d . . .
H17 H -0.2097 0.6726 0.0591 0.024 Uiso 1 1 calc R . .
C18 C -0.15809(11) 0.63346(8) 0.14578(7) 0.0165(2) Uani 1 1 d . . .
C19 C -0.26226(15) 0.48317(10) 0.25373(9) 0.0321(3) Uani 1 1 d . C .
H19A H -0.2583 0.5390 0.2901 0.039 Uiso 1 1 calc R . .
H19B H -0.1826 0.4666 0.2474 0.039 Uiso 1 1 calc R . .
C20 C -0.32513(18) 0.43096(11) 0.28530(10) 0.0408(4) Uani 1 1 d D . .
H20A H -0.3213 0.3745 0.2520 0.049 Uiso 0.88 1 calc PR B 1
H20B H -0.4072 0.4434 0.2859 0.049 Uiso 0.88 1 calc PR B 1
H20C H -0.3923 0.4086 0.2456 0.049 Uiso 0.12 1 calc PR B 2
H20D H -0.2740 0.3865 0.2783 0.049 Uiso 0.12 1 calc PR B 2
C21 C -0.26995(18) 0.44484(12) 0.36715(11) 0.0358(4) Uani 0.88 1 d P C 1
H21A H -0.1867 0.4364 0.3661 0.043 Uiso 0.88 1 calc PR C 1
H21B H -0.2776 0.5009 0.4001 0.043 Uiso 0.88 1 calc PR C 1
C22 C -0.3213(2) 0.39171(12) 0.40382(11) 0.0409(5) Uani 0.88 1 d P C 1
H22A H -0.4063 0.3925 0.3967 0.049 Uiso 0.88 1 calc PR C 1
H22B H -0.3009 0.3365 0.3770 0.049 Uiso 0.88 1 calc PR C 1
C23 C -0.27973(17) 0.41694(11) 0.48931(11) 0.0322(4) Uani 0.88 1 d P C 1
H23A H -0.3114 0.4685 0.5172 0.039 Uiso 0.88 1 calc PR C 1
H23B H -0.1947 0.4250 0.4971 0.039 Uiso 0.88 1 calc PR C 1
C24 C -0.3141(2) 0.35719(11) 0.52423(11) 0.0370(5) Uani 0.88 1 d P C 1
H24A H -0.2770 0.3070 0.4993 0.044 Uiso 0.88 1 calc PR C 1
H24B H -0.3986 0.3456 0.5125 0.044 Uiso 0.88 1 calc PR C 1
C25 C -0.28123(18) 0.38507(11) 0.61121(11) 0.0328(4) Uani 0.88 1 d P C 1
H25A H -0.2964 0.3405 0.6281 0.039 Uiso 0.88 1 calc PR C 1
H25B H -0.1976 0.4000 0.6234 0.039 Uiso 0.88 1 calc PR C 1
C21A C -0.3693(15) 0.4377(11) 0.3520(8) 0.050 Uiso 0.12 1 d PD C 2
H21C H -0.3992 0.4914 0.3696 0.060 Uiso 0.12 1 calc PR C 2
H21D H -0.3005 0.4411 0.3890 0.060 Uiso 0.12 1 calc PR C 2
C22A C -0.4520(17) 0.3906(12) 0.3693(10) 0.062 Uiso 0.12 1 d PD C 2
H22C H -0.4260 0.3359 0.3538 0.074 Uiso 0.12 1 calc PR C 2
H22D H -0.5254 0.3884 0.3367 0.074 Uiso 0.12 1 calc PR C 2
C23A C -0.4758(17) 0.4153(13) 0.4483(9) 0.060 Uiso 0.12 1 d PD C 2
H23C H -0.4972 0.4711 0.4636 0.072 Uiso 0.12 1 calc PR C 2
H23D H -0.5455 0.3836 0.4482 0.072 Uiso 0.12 1 calc PR C 2
C24A C -0.3945(16) 0.4119(12) 0.5079(8) 0.058 Uiso 0.12 1 d PD C 2
H24C H -0.3225 0.4392 0.5044 0.070 Uiso 0.12 1 calc PR C 2
H24D H -0.3787 0.3552 0.4945 0.070 Uiso 0.12 1 calc PR C 2
C25A C -0.4109(16) 0.4413(12) 0.5868(7) 0.056 Uiso 0.12 1 d PD C 2
H25C H -0.4429 0.4934 0.5941 0.067 Uiso 0.12 1 calc PR C 2
H25D H -0.4767 0.4069 0.5880 0.067 Uiso 0.12 1 calc PR C 2
C26 C -0.34627(16) 0.45506(10) 0.65595(10) 0.0343(4) Uani 1 1 d D . .
H26A H -0.3213 0.5020 0.6452 0.041 Uiso 0.88 1 calc PR C 1
H26B H -0.4295 0.4433 0.6373 0.041 Uiso 0.88 1 calc PR C 1
H26C H -0.2898 0.4953 0.6539 0.041 Uiso 0.12 1 calc PR C 2
H26D H -0.3047 0.4056 0.6408 0.041 Uiso 0.12 1 calc PR C 2
C27 C -0.32926(14) 0.47547(10) 0.74209(10) 0.0325(3) Uani 1 1 d . C .
H27A H -0.3560 0.4287 0.7525 0.039 Uiso 1 1 calc R . .
H27B H -0.3792 0.5190 0.7660 0.039 Uiso 1 1 calc R . .
C28 C -0.20724(15) 0.50030(10) 0.78129(10) 0.0336(4) Uani 1 1 d . . .
H28A H -0.2048 0.5147 0.8376 0.040 Uiso 1 1 calc R C .
H28B H -0.1561 0.4563 0.7615 0.040 Uiso 1 1 calc R . .
C29 C 0.05468(12) 0.75686(9) 0.64933(8) 0.0228(3) Uani 1 1 d . A .
C30 C 0.06683(11) 0.77406(8) 0.71777(8) 0.0198(3) Uani 1 1 d . . .
C31 C -0.01912(11) 0.71575(8) 0.33302(8) 0.0200(3) Uani 1 1 d . A .
C32 C -0.03477(11) 0.70762(8) 0.26655(7) 0.0175(2) Uani 1 1 d . . .
C33 C -0.25009(13) 1.06246(9) 0.81322(9) 0.0265(3) Uani 1 1 d . . .
H33A H -0.2210 1.0967 0.8669 0.032 Uiso 1 1 calc R . .
H33B H -0.3265 1.0379 0.8129 0.032 Uiso 1 1 calc R . .
C34 C -0.25993(14) 1.11119(9) 0.76271(9) 0.0278(3) Uani 1 1 d . . .
H34A H -0.1814 1.1298 0.7593 0.033 Uiso 1 1 calc R . .
H34B H -0.3022 1.1587 0.7882 0.033 Uiso 1 1 calc R . .
C35 C -0.32026(14) 1.06840(9) 0.68103(9) 0.0281(3) Uani 1 1 d . . .
H35A H -0.2828 1.0184 0.6561 0.034 Uiso 1 1 calc R . .
H35B H -0.4017 1.0547 0.6832 0.034 Uiso 1 1 calc R . .
C36 C -0.31513(13) 1.12022(9) 0.63326(8) 0.0261(3) Uani 1 1 d . . .
H36A H -0.2332 1.1323 0.6306 0.031 Uiso 1 1 calc R . .
H36B H -0.3489 1.1711 0.6604 0.031 Uiso 1 1 calc R . .
C37 C -0.37693(14) 1.08465(9) 0.55126(9) 0.0287(3) Uani 1 1 d . . .
H37A H -0.3394 1.0363 0.5217 0.034 Uiso 1 1 calc R . .
H37B H -0.4580 1.0692 0.5527 0.034 Uiso 1 1 calc R . .
C38 C -0.37401(15) 1.14398(10) 0.51119(9) 0.0313(3) Uani 1 1 d . . .
H38A H -0.2929 1.1633 0.5154 0.038 Uiso 1 1 calc R . .
H38B H -0.4169 1.1902 0.5393 0.038 Uiso 1 1 calc R . .
C39 C -0.42397(15) 1.11298(10) 0.42602(9) 0.0316(3) Uani 1 1 d . . .
H39A H -0.5008 1.0863 0.4203 0.038 Uiso 1 1 calc R . .
H39B H -0.4347 1.1587 0.4095 0.038 Uiso 1 1 calc R . .
C40 C -0.34915(14) 1.05504(10) 0.37284(9) 0.0291(3) Uani 1 1 d . . .
H40A H -0.3531 1.0042 0.3812 0.035 Uiso 1 1 calc R . .
H40B H -0.2681 1.0767 0.3868 0.035 Uiso 1 1 calc R . .
C41 C -0.38480(14) 1.03873(9) 0.28738(9) 0.0270(3) Uani 1 1 d . . .
H41A H -0.4535 1.0011 0.2691 0.032 Uiso 1 1 calc R . .
H41B H -0.4071 1.0889 0.2817 0.032 Uiso 1 1 calc R . .
C42 C -0.29155(14) 1.00485(9) 0.23674(9) 0.0266(3) Uani 1 1 d . . .
H42A H -0.3192 0.9964 0.1825 0.032 Uiso 1 1 calc R . .
H42B H -0.2225 1.0421 0.2534 0.032 Uiso 1 1 calc R . .
C43 C -0.12344(12) 0.91401(8) 0.15163(8) 0.0201(3) Uani 1 1 d . A .
H43 H -0.1395 0.9626 0.1453 0.024 Uiso 1 1 calc R . .
C44 C -0.04292(12) 0.86580(8) 0.11137(8) 0.0200(3) Uani 1 1 d . . .
H44 H -0.0041 0.8818 0.0770 0.024 Uiso 1 1 calc R . .
C45 C -0.01740(11) 0.79453(8) 0.12003(7) 0.0187(3) Uani 1 1 d . A .
H45 H 0.0373 0.7620 0.0913 0.022 Uiso 1 1 calc R . .
C46 C -0.07298(11) 0.77122(8) 0.17136(7) 0.0161(2) Uani 1 1 d . . .
C47 C -0.15393(11) 0.81923(8) 0.21169(7) 0.0179(3) Uani 1 1 d . A .
H47 H -0.1919 0.8037 0.2467 0.021 Uiso 1 1 calc R . .
C48 C -0.18039(11) 0.88964(8) 0.20167(7) 0.0188(3) Uani 1 1 d . . .
C49 C -0.13470(12) 0.95994(8) 0.82731(8) 0.0208(3) Uani 1 1 d . . .
C50 C -0.00976(11) 0.85760(8) 0.83613(7) 0.0183(3) Uani 1 1 d . . .
C51 C -0.05206(11) 0.90621(8) 0.79797(8) 0.0193(3) Uani 1 1 d . A .
H51 H -0.0242 0.9028 0.7513 0.023 Uiso 1 1 calc R . .
C52 C -0.05069(12) 0.86389(9) 0.90551(8) 0.0224(3) Uani 1 1 d . A .
H52 H -0.0233 0.8308 0.9321 0.027 Uiso 1 1 calc R . .
C53 C -0.13098(13) 0.91840(9) 0.93509(8) 0.0244(3) Uani 1 1 d . . .
H53 H -0.1571 0.9230 0.9826 0.029 Uiso 1 1 calc R A .
C54 C -0.17452(12) 0.96685(9) 0.89671(8) 0.0229(3) Uani 1 1 d . A .
H54 H -0.2301 1.0038 0.9174 0.028 Uiso 1 1 calc R . .
C55 C 0.29332(11) 0.80150(8) 0.79200(8) 0.0205(3) Uani 1 1 d . A .
H55 H 0.2758 0.7602 0.7429 0.025 Uiso 1 1 calc R . .
C56 C 0.20465(11) 0.83353(8) 0.83453(8) 0.0196(3) Uani 1 1 d . . .
C57 C 0.23055(13) 0.89531(9) 0.90624(8) 0.0257(3) Uani 1 1 d . A .
H57 H 0.1708 0.9188 0.9359 0.031 Uiso 1 1 calc R . .
C58 C 0.34530(13) 0.92185(10) 0.93347(9) 0.0310(3) Uani 1 1 d . . .
H58 H 0.3628 0.9636 0.9823 0.037 Uiso 1 1 calc R A .
C59 C 0.43461(13) 0.88916(10) 0.89143(9) 0.0282(3) Uani 1 1 d . A .
H59 H 0.5123 0.9077 0.9113 0.034 Uiso 1 1 calc R . .
C60 C 0.40814(12) 0.82861(9) 0.81965(8) 0.0230(3) Uani 1 1 d . . .
C61 C 0.60462(12) 0.81965(10) 0.79540(9) 0.0282(3) Uani 1 1 d . . .
H61A H 0.6314 0.8116 0.8438 0.034 Uiso 1 1 calc R A .
H61B H 0.6138 0.8770 0.8051 0.034 Uiso 1 1 calc R . .
C62 C 0.67469(13) 0.77335(11) 0.73262(10) 0.0307(3) Uani 1 1 d . A .
H62A H 0.6581 0.7159 0.7200 0.037 Uiso 1 1 calc R . .
H62B H 0.7575 0.7856 0.7524 0.037 Uiso 1 1 calc R . .
C63 C 0.65115(13) 0.79085(11) 0.65899(10) 0.0336(4) Uani 1 1 d . . .
H63A H 0.5767 0.7637 0.6304 0.040 Uiso 1 1 calc R A .
H63B H 0.6446 0.8487 0.6727 0.040 Uiso 1 1 calc R . .
C64 C 0.74579(15) 0.76360(14) 0.60710(11) 0.0439(5) Uani 1 1 d . A .
H64A H 0.7471 0.7051 0.5900 0.053 Uiso 1 1 calc R . .
H64B H 0.8209 0.7865 0.6378 0.053 Uiso 1 1 calc R . .
C65 C 0.73317(14) 0.78638(13) 0.53557(10) 0.0404(4) Uani 1 1 d . . .
H65A H 0.7058 0.8407 0.5504 0.048 Uiso 1 1 calc R A .
H65B H 0.8102 0.7877 0.5187 0.048 Uiso 1 1 calc R . .
C66 C 0.65121(14) 0.73119(12) 0.46738(11) 0.0374(4) Uani 1 1 d . A .
H66A H 0.5724 0.7334 0.4823 0.045 Uiso 1 1 calc R . .
H66B H 0.6745 0.6760 0.4547 0.045 Uiso 1 1 calc R . .
C67 C 0.64953(14) 0.75272(11) 0.39562(10) 0.0349(4) Uani 1 1 d . . .
H67A H 0.6293 0.8086 0.4092 0.042 Uiso 1 1 calc R A .
H67B H 0.7281 0.7489 0.3800 0.042 Uiso 1 1 calc R . .
C68 C 0.56524(12) 0.70046(10) 0.32676(9) 0.0274(3) Uani 1 1 d . A .
H68A H 0.5835 0.6443 0.3142 0.033 Uiso 1 1 calc R . .
H68B H 0.4862 0.7059 0.3415 0.033 Uiso 1 1 calc R . .
C69 C 0.56813(12) 0.72085(9) 0.25505(9) 0.0254(3) Uani 1 1 d . . .
H69A H 0.5579 0.7783 0.2690 0.031 Uiso 1 1 calc R A .
H69B H 0.6449 0.7101 0.2373 0.031 Uiso 1 1 calc R . .
C70 C 0.47652(11) 0.67475(9) 0.18905(8) 0.0233(3) Uani 1 1 d . A .
H70A H 0.4875 0.6862 0.1425 0.028 Uiso 1 1 calc R . .
H70B H 0.4813 0.6170 0.1766 0.028 Uiso 1 1 calc R . .
C71 C 0.26896(11) 0.66328(8) 0.16505(8) 0.0186(3) Uani 1 1 d . . .
C72 C 0.26791(12) 0.60450(8) 0.09211(8) 0.0203(3) Uani 1 1 d . . .
H72 H 0.3379 0.5866 0.0722 0.024 Uiso 1 1 calc R . .
C73 C 0.16189(12) 0.57254(8) 0.04907(8) 0.0195(3) Uani 1 1 d . . .
H73 H 0.1603 0.5320 -0.0005 0.023 Uiso 1 1 calc R . .
C74 C 0.05846(11) 0.59845(8) 0.07683(7) 0.0183(3) Uani 1 1 d . A .
H74 H -0.0128 0.5762 0.0463 0.022 Uiso 1 1 calc R . .
C75 C 0.06017(11) 0.65743(8) 0.14998(7) 0.0161(2) Uani 1 1 d . . .
C76 C 0.16572(11) 0.68880(8) 0.19370(7) 0.0173(2) Uani 1 1 d . A .
H76 H 0.1674 0.7282 0.2438 0.021 Uiso 1 1 calc R . .
C77 C -0.05133(11) 0.69205(8) 0.18271(7) 0.0155(2) Uani 1 1 d . A .
C78 C 0.08050(11) 0.79741(8) 0.80261(7) 0.0181(3) Uani 1 1 d . A .
C79 C 0.69055(17) 0.75953(15) 0.97330(15) 0.0453(9) Uani 0.55 1 d PG D 1
H79 H 0.7680 0.7807 0.9831 0.054 Uiso 0.55 1 calc PR D 1
C80 C 0.65519(19) 0.69308(15) 0.90762(13) 0.0394(7) Uani 0.55 1 d PG D 1
H80 H 0.7085 0.6688 0.8726 0.047 Uiso 0.55 1 calc PR D 1
C81 C 0.5419(2) 0.66212(13) 0.89324(12) 0.0409(9) Uani 0.55 1 d PG D 1
H81 H 0.5177 0.6167 0.8483 0.049 Uiso 0.55 1 calc PR D 1
C82 C 0.46389(16) 0.69761(15) 0.94452(15) 0.0368(9) Uani 0.55 1 d PG D 1
H82 H 0.3864 0.6764 0.9347 0.044 Uiso 0.55 1 calc PR D 1
C83 C 0.4992(2) 0.76406(14) 1.01020(12) 0.0402(8) Uani 0.55 1 d PG D 1
C84 C 0.6126(2) 0.79502(12) 1.02459(12) 0.0414(19) Uani 0.55 1 d PG D 1
H84 H 0.6367 0.8404 1.0695 0.050 Uiso 0.55 1 calc PR D 1
C85 C 0.4107(5) 0.8031(3) 1.0641(3) 0.0773(17) Uani 0.55 1 d P D 1
H85A H 0.4480 0.8486 1.1077 0.116 Uiso 0.55 1 calc PR D 1
H85B H 0.3784 0.7645 1.0831 0.116 Uiso 0.55 1 calc PR D 1
H85C H 0.3487 0.8212 1.0360 0.116 Uiso 0.55 1 calc PR D 1
C79A C 0.6214(2) 0.72683(17) 0.95544(16) 0.0313(8) Uani 0.45 1 d PG E 2
C80A C 0.5188(2) 0.68060(15) 0.92572(13) 0.0309(9) Uani 0.45 1 d PG E 2
H80A H 0.5147 0.6359 0.8788 0.037 Uiso 0.45 1 calc PR E 2
C81A C 0.4224(2) 0.69973(19) 0.96459(17) 0.0407(11) Uani 0.45 1 d PG E 2
H81A H 0.3524 0.6681 0.9443 0.049 Uiso 0.45 1 calc PR E 2
C82A C 0.4286(2) 0.7651(2) 1.03318(17) 0.0454(10) Uani 0.45 1 d PG E 2
H82A H 0.3627 0.7782 1.0597 0.054 Uiso 0.45 1 calc PR E 2
C83A C 0.5311(3) 0.81132(16) 1.06290(15) 0.0487(11) Uani 0.45 1 d PG E 2
H83A H 0.5353 0.8560 1.1098 0.058 Uiso 0.45 1 calc PR E 2
C84A C 0.6275(2) 0.79219(17) 1.02404(17) 0.044(3) Uani 0.45 1 d PG E 2
H84A H 0.6976 0.8238 1.0444 0.052 Uiso 0.45 1 calc PR E 2
C85A C 0.7271(4) 0.7045(3) 0.9155(3) 0.0463(10) Uani 0.45 1 d P E 2
H85D H 0.7910 0.7433 0.9439 0.069 Uiso 0.45 1 calc PR E 2
H85E H 0.7117 0.7039 0.8629 0.069 Uiso 0.45 1 calc PR E 2
H85F H 0.7477 0.6517 0.9136 0.069 Uiso 0.45 1 calc PR E 2
C86 C 0.9893(3) 0.9975(2) 0.5526(2) 0.0325(7) Uani 0.50 1 d PD F -1
C87 C 0.8991(4) 0.9625(3) 0.4945(3) 0.0310(9) Uani 0.50 1 d PD F -1
H87 H 0.8301 0.9443 0.5070 0.037 Uiso 0.50 1 calc PR F -1
C88 C 0.9076(4) 0.9535(3) 0.4189(3) 0.0474(11) Uani 0.50 1 d PD F -1
H88 H 0.8444 0.9300 0.3802 0.057 Uiso 0.50 1 calc PR F -1
C89 C 1.0071(5) 0.9786(3) 0.4000(4) 0.0626(17) Uani 0.50 1 d PD F -1
H89 H 1.0141 0.9715 0.3480 0.075 Uiso 0.50 1 calc PR F -1
C90 C 1.0967(5) 1.0140(4) 0.4569(5) 0.0693(17) Uani 0.50 1 d PD F -1
H90 H 1.1647 1.0330 0.4442 0.083 Uiso 0.50 1 calc PR F -1
C91 C 1.0897(4) 1.0224(3) 0.5323(4) 0.0471(12) Uani 0.50 1 d PD F -1
H91 H 1.1537 1.0452 0.5705 0.057 Uiso 0.50 1 calc PR F -1
C92 C 0.9782(4) 1.0067(3) 0.6342(3) 0.0500(11) Uani 0.50 1 d PD F -1
H92A H 0.9535 0.9554 0.6357 0.075 Uiso 0.50 1 calc PR F -1
H92B H 0.9210 1.0455 0.6544 0.075 Uiso 0.50 1 calc PR F -1
H92C H 1.0528 1.0253 0.6659 0.075 Uiso 0.50 1 calc PR F -1
C93 C 0.917(4) 0.542(2) 0.537(2) 0.165(13) Uiso 0.15 1 d PD . .
H93 H 0.8547 0.5742 0.5552 0.198 Uiso 0.15 1 calc PR . .
C94 C 0.923(2) 0.5137(15) 0.4553(15) 0.107(8) Uiso 0.15 1 d PD . .
H94 H 0.8559 0.5243 0.4282 0.129 Uiso 0.15 1 calc PR . .
C95 C 1.004(3) 0.474(2) 0.404(2) 0.156(12) Uiso 0.15 1 d PD . .
H95 H 1.0054 0.4619 0.3503 0.188 Uiso 0.15 1 calc PR . .
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'
O O 0.0106 0.0060 '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
C60 O1 C61 117.05(12) . .
C71 O2 C70 118.26(10) . .
C48 O3 C42 117.51(10) . .
C49 O4 C33 117.69(11) . .
C1 O5 C28 118.19(12) . .
C14 O6 C19 116.81(11) . .
O5 C1 C6 114.92(13) . .
O5 C1 C2 124.94(13) . .
C6 C1 C2 120.13(14) . .
C3 C2 C1 118.55(14) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 121.67(14) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C3 C4 C5 119.58(14) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 119.27(13) . .
C6 C5 C78 118.23(12) . .
C4 C5 C78 122.36(12) . .
C5 C6 C1 120.80(13) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
C8 C7 C12 120.01(14) . .
C8 C7 H7 120.0 . .
C12 C7 H7 120.0 . .
C7 C8 C9 119.71(14) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C8A C9 C10 96.9(7) . .
C10 C9 C8 119.71(13) . .
C8A C9 C31 126.5(7) . .
C10 C9 C31 120.63(13) . .
C8 C9 C31 119.65(13) . .
C8A C9 C10A 110.3(10) . .
C8 C9 C10A 113.9(7) . .
C31 C9 C10A 119.8(7) . .
C9 C10 C11 120.23(14) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 121.64(15) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C12 C7A C8A 121.7(14) . .
C12 C7A H7A 119.2 . .
C8A C7A H7A 119.2 . .
C9 C8A C7A 124.6(13) . .
C9 C8A H8A 117.7 . .
C7A C8A H8A 117.7 . .
C11A C10A C9 120.8(17) . .
C11A C10A H10A 119.6 . .
C9 C10A H10A 119.6 . .
C10A C11A C12 116.7(18) . .
C10A C11A H11A 121.7 . .
C12 C11A H11A 121.7 . .
C7A C12 C11 100.7(8) . .
C11 C12 C7 118.69(13) . .
C7A C12 C29 122.4(8) . .
C11 C12 C29 119.44(14) . .
C7 C12 C29 121.80(13) . .
C7A C12 C11A 118.6(12) . .
C7 C12 C11A 114.7(9) . .
C29 C12 C11A 115.2(9) . .
C18 C13 C14 120.57(12) . .
C18 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
O6 C14 C15 116.44(12) . .
O6 C14 C13 123.65(13) . .
C15 C14 C13 119.89(13) . .
C16 C15 C14 119.41(13) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C17 120.86(13) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 119.92(13) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C13 C18 C17 119.30(12) . .
C13 C18 C77 119.36(11) . .
C17 C18 C77 121.31(12) . .
O6 C19 C20 109.20(14) . .
O6 C19 H19A 109.8 . .
C20 C19 H19A 109.8 . .
O6 C19 H19B 109.8 . .
C20 C19 H19B 109.8 . .
H19A C19 H19B 108.3 . .
C21A C20 C19 138.2(7) . .
C19 C20 C21 109.50(15) . .
C21A C20 H20A 111.0 . .
C19 C20 H20A 109.8 . .
C21 C20 H20A 109.8 . .
C21A C20 H20B 65.2 . .
C19 C20 H20B 109.8 . .
C21 C20 H20B 109.8 . .
H20A C20 H20B 108.2 . .
C21A C20 H20C 102.6 . .
C19 C20 H20C 102.6 . .
C21 C20 H20C 146.9 . .
H20A C20 H20C 65.1 . .
C21A C20 H20D 102.6 . .
C19 C20 H20D 102.6 . .
C21 C20 H20D 76.2 . .
H20B C20 H20D 142.0 . .
H20C C20 H20D 104.9 . .
C22 C21 C20 114.62(16) . .
C22 C21 H21A 108.6 . .
C20 C21 H21A 108.6 . .
C22 C21 H21B 108.6 . .
C20 C21 H21B 108.6 . .
H21A C21 H21B 107.6 . .
C23 C22 C21 112.97(16) . .
C23 C22 H22A 109.0 . .
C21 C22 H22A 109.0 . .
C23 C22 H22B 109.0 . .
C21 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
C22 C23 C24 113.76(16) . .
C22 C23 H23A 108.8 . .
C24 C23 H23A 108.8 . .
C22 C23 H23B 108.8 . .
C24 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
C23 C24 C25 114.05(16) . .
C23 C24 H24A 108.7 . .
C25 C24 H24A 108.7 . .
C23 C24 H24B 108.7 . .
C25 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
C26 C25 C24 113.20(16) . .
C26 C25 H25A 108.9 . .
C24 C25 H25A 108.9 . .
C26 C25 H25B 108.9 . .
C24 C25 H25B 108.9 . .
H25A C25 H25B 107.8 . .
C20 C21A C22A 132.8(15) . .
C20 C21A H21C 104.0 . .
C22A C21A H21C 104.0 . .
C20 C21A H21D 104.0 . .
C22A C21A H21D 104.0 . .
H21C C21A H21D 105.5 . .
C21A C22A C23A 117.5(17) . .
C21A C22A H22C 107.9 . .
C23A C22A H22C 107.9 . .
C21A C22A H22D 107.9 . .
C23A C22A H22D 107.9 . .
H22C C22A H22D 107.2 . .
C24A C23A C22A 122.5(18) . .
C24A C23A H23C 106.7 . .
C22A C23A H23C 106.7 . .
C24A C23A H23D 106.7 . .
C22A C23A H23D 106.7 . .
H23C C23A H23D 106.6 . .
C23A C24A C25A 124.2(18) . .
C23A C24A H24C 106.3 . .
C25A C24A H24C 106.3 . .
C23A C24A H24D 106.3 . .
C25A C24A H24D 106.3 . .
H24C C24A H24D 106.4 . .
C26 C25A C24A 137.4(16) . .
C26 C25A H25C 102.8 . .
C24A C25A H25C 102.8 . .
C26 C25A H25D 102.8 . .
C24A C25A H25D 102.8 . .
H25C C25A H25D 105.0 . .
C25A C26 C27 154.0(8) . .
C25A C26 C25 85.0(8) . .
C27 C26 C25 114.05(15) . .
C25A C26 H26A 79.3 . .
C27 C26 H26A 108.7 . .
C25 C26 H26A 108.7 . .
C27 C26 H26B 108.7 . .
C25 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
C25A C26 H26C 98.0 . .
C27 C26 H26C 98.0 . .
C25 C26 H26C 94.4 . .
H26B C26 H26C 132.3 . .
C25A C26 H26D 98.0 . .
C27 C26 H26D 98.0 . .
H26A C26 H26D 122.3 . .
H26B C26 H26D 110.5 . .
H26C C26 H26D 103.7 . .
C26 C27 C28 115.91(14) . .
C26 C27 H27A 108.3 . .
C28 C27 H27A 108.3 . .
C26 C27 H27B 108.3 . .
C28 C27 H27B 108.3 . .
H27A C27 H27B 107.4 . .
O5 C28 C27 106.96(13) . .
O5 C28 H28A 110.3 . .
C27 C28 H28A 110.3 . .
O5 C28 H28B 110.3 . .
C27 C28 H28B 110.3 . .
H28A C28 H28B 108.6 . .
C30 C29 C12 174.60(16) . .
C29 C30 C78 178.45(15) . .
C32 C31 C9 179.72(17) . .
C31 C32 C77 176.13(14) . .
O4 C33 C34 107.74(12) . .
O4 C33 H33A 110.2 . .
C34 C33 H33A 110.2 . .
O4 C33 H33B 110.2 . .
C34 C33 H33B 110.2 . .
H33A C33 H33B 108.5 . .
C33 C34 C35 115.52(13) . .
C33 C34 H34A 108.4 . .
C35 C34 H34A 108.4 . .
C33 C34 H34B 108.4 . .
C35 C34 H34B 108.4 . .
H34A C34 H34B 107.5 . .
C36 C35 C34 110.94(13) . .
C36 C35 H35A 109.5 . .
C34 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 108.0 . .
C35 C36 C37 115.54(13) . .
C35 C36 H36A 108.4 . .
C37 C36 H36A 108.4 . .
C35 C36 H36B 108.4 . .
C37 C36 H36B 108.4 . .
H36A C36 H36B 107.5 . .
C38 C37 C36 110.88(13) . .
C38 C37 H37A 109.5 . .
C36 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 108.1 . .
C37 C38 C39 115.98(14) . .
C37 C38 H38A 108.3 . .
C39 C38 H38A 108.3 . .
C37 C38 H38B 108.3 . .
C39 C38 H38B 108.3 . .
H38A C38 H38B 107.4 . .
C40 C39 C38 113.91(13) . .
C40 C39 H39A 108.8 . .
C38 C39 H39A 108.8 . .
C40 C39 H39B 108.8 . .
C38 C39 H39B 108.8 . .
H39A C39 H39B 107.7 . .
C39 C40 C41 113.53(12) . .
C39 C40 H40A 108.9 . .
C41 C40 H40A 108.9 . .
C39 C40 H40B 108.9 . .
C41 C40 H40B 108.9 . .
H40A C40 H40B 107.7 . .
C42 C41 C40 113.92(13) . .
C42 C41 H41A 108.8 . .
C40 C41 H41A 108.8 . .
C42 C41 H41B 108.8 . .
C40 C41 H41B 108.8 . .
H41A C41 H41B 107.7 . .
O3 C42 C41 108.02(11) . .
O3 C42 H42A 110.1 . .
C41 C42 H42A 110.1 . .
O3 C42 H42B 110.1 . .
C41 C42 H42B 110.1 . .
H42A C42 H42B 108.4 . .
C44 C43 C48 118.64(13) . .
C44 C43 H43 120.7 . .
C48 C43 H43 120.7 . .
C43 C44 C45 121.71(12) . .
C43 C44 H44 119.1 . .
C45 C44 H44 119.1 . .
C44 C45 C46 119.40(12) . .
C44 C45 H45 120.3 . .
C46 C45 H45 120.3 . .
C47 C46 C45 119.10(12) . .
C47 C46 C77 118.43(11) . .
C45 C46 C77 122.42(11) . .
C46 C47 C48 121.11(12) . .
C46 C47 H47 119.4 . .
C48 C47 H47 119.4 . .
O3 C48 C47 115.39(11) . .
O3 C48 C43 124.59(12) . .
C47 C48 C43 120.01(12) . .
O4 C49 C51 115.27(12) . .
O4 C49 C54 124.57(13) . .
C51 C49 C54 120.16(12) . .
C51 C50 C52 118.97(13) . .
C51 C50 C78 120.56(11) . .
C52 C50 C78 120.48(12) . .
C50 C51 C49 120.91(12) . .
C50 C51 H51 119.5 . .
C49 C51 H51 119.5 . .
C53 C52 C50 119.84(13) . .
C53 C52 H52 120.1 . .
C50 C52 H52 120.1 . .
C52 C53 C54 121.45(13) . .
C52 C53 H53 119.3 . .
C54 C53 H53 119.3 . .
C53 C54 C49 118.65(13) . .
C53 C54 H54 120.7 . .
C49 C54 H54 120.7 . .
C56 C55 C60 121.44(13) . .
C56 C55 H55 119.3 . .
C60 C55 H55 119.3 . .
C55 C56 C57 119.12(13) . .
C55 C56 C78 118.68(12) . .
C57 C56 C78 122.15(12) . .
C58 C57 C56 119.06(14) . .
C58 C57 H57 120.5 . .
C56 C57 H57 120.5 . .
C59 C58 C57 121.98(14) . .
C59 C58 H58 119.0 . .
C57 C58 H58 119.0 . .
C58 C59 C60 118.68(13) . .
C58 C59 H59 120.7 . .
C60 C59 H59 120.7 . .
O1 C60 C59 125.49(13) . .
O1 C60 C55 114.79(13) . .
C59 C60 C55 119.71(13) . .
O1 C61 C62 108.38(13) . .
O1 C61 H61A 110.0 . .
C62 C61 H61A 110.0 . .
O1 C61 H61B 110.0 . .
C62 C61 H61B 110.0 . .
H61A C61 H61B 108.4 . .
C61 C62 C63 113.87(13) . .
C61 C62 H62A 108.8 . .
C63 C62 H62A 108.8 . .
C61 C62 H62B 108.8 . .
C63 C62 H62B 108.8 . .
H62A C62 H62B 107.7 . .
C64 C63 C62 112.22(13) . .
C64 C63 H63A 109.2 . .
C62 C63 H63A 109.2 . .
C64 C63 H63B 109.2 . .
C62 C63 H63B 109.2 . .
H63A C63 H63B 107.9 . .
C63 C64 C65 114.86(15) . .
C63 C64 H64A 108.6 . .
C65 C64 H64A 108.6 . .
C63 C64 H64B 108.6 . .
C65 C64 H64B 108.6 . .
H64A C64 H64B 107.5 . .
C66 C65 C64 115.13(17) . .
C66 C65 H65A 108.5 . .
C64 C65 H65A 108.5 . .
C66 C65 H65B 108.5 . .
C64 C65 H65B 108.5 . .
H65A C65 H65B 107.5 . .
C65 C66 C67 112.87(15) . .
C65 C66 H66A 109.0 . .
C67 C66 H66A 109.0 . .
C65 C66 H66B 109.0 . .
C67 C66 H66B 109.0 . .
H66A C66 H66B 107.8 . .
C68 C67 C66 114.46(14) . .
C68 C67 H67A 108.6 . .
C66 C67 H67A 108.6 . .
C68 C67 H67B 108.6 . .
C66 C67 H67B 108.6 . .
H67A C67 H67B 107.6 . .
C69 C68 C67 113.63(13) . .
C69 C68 H68A 108.8 . .
C67 C68 H68A 108.8 . .
C69 C68 H68B 108.8 . .
C67 C68 H68B 108.8 . .
H68A C68 H68B 107.7 . .
C70 C69 C68 113.84(12) . .
C70 C69 H69A 108.8 . .
C68 C69 H69A 108.8 . .
C70 C69 H69B 108.8 . .
C68 C69 H69B 108.8 . .
H69A C69 H69B 107.7 . .
O2 C70 C69 107.16(11) . .
O2 C70 H70A 110.3 . .
C69 C70 H70A 110.3 . .
O2 C70 H70B 110.3 . .
C69 C70 H70B 110.3 . .
H70A C70 H70B 108.5 . .
O2 C71 C76 114.98(11) . .
O2 C71 C72 124.86(12) . .
C76 C71 C72 120.15(12) . .
C71 C72 C73 118.54(12) . .
C71 C72 H72 120.7 . .
C73 C72 H72 120.7 . .
C74 C73 C72 121.66(12) . .
C74 C73 H73 119.2 . .
C72 C73 H73 119.2 . .
C73 C74 C75 119.49(12) . .
C73 C74 H74 120.3 . .
C75 C74 H74 120.3 . .
C76 C75 C74 119.15(12) . .
C76 C75 C77 118.59(11) . .
C74 C75 C77 122.19(11) . .
C75 C76 C71 121.00(12) . .
C75 C76 H76 119.5 . .
C71 C76 H76 119.5 . .
C32 C77 C46 108.73(10) . .
C32 C77 C75 107.31(10) . .
C46 C77 C75 110.73(10) . .
C32 C77 C18 108.12(10) . .
C46 C77 C18 109.56(10) . .
C75 C77 C18 112.27(10) . .
C30 C78 C50 108.92(10) . .
C30 C78 C56 108.26(10) . .
C50 C78 C56 111.53(11) . .
C30 C78 C5 108.22(11) . .
C50 C78 C5 109.07(10) . .
C56 C78 C5 110.76(10) . .
C80 C79 C84 120.0 . .
C80 C79 H79 120.0 . .
C84 C79 H79 120.0 . .
C79 C80 C81 120.0 . .
C79 C80 H80 120.0 . .
C81 C80 H80 120.0 . .
C80 C81 C82 120.0 . .
C80 C81 H81 120.0 . .
C82 C81 H81 120.0 . .
C83 C82 C81 120.0 . .
C83 C82 H82 120.0 . .
C81 C82 H82 120.0 . .
C82 C83 C84 120.0 . .
C82 C83 C85 118.7(3) . .
C84 C83 C85 121.3(3) . .
C83 C84 C79 120.0 . .
C83 C84 H84 120.0 . .
C79 C84 H84 120.0 . .
C83 C85 H85A 109.5 . .
C83 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C83 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C80A C79A C84A 120.0 . .
C80A C79A C85A 120.2(3) . .
C84A C79A C85A 119.7(3) . .
C79A C80A C81A 120.0 . .
C79A C80A H80A 120.0 . .
C81A C80A H80A 120.0 . .
C82A C81A C80A 120.0 . .
C82A C81A H81A 120.0 . .
C80A C81A H81A 120.0 . .
C81A C82A C83A 120.0 . .
C81A C82A H82A 120.0 . .
C83A C82A H82A 120.0 . .
C82A C83A C84A 120.0 . .
C82A C83A H83A 120.0 . .
C84A C83A H83A 120.0 . .
C83A C84A C79A 120.0 . .
C83A C84A H84A 120.0 . .
C79A C84A H84A 120.0 . .
C79A C85A H85D 109.5 . .
C79A C85A H85E 109.5 . .
H85D C85A H85E 109.5 . .
C79A C85A H85F 109.5 . .
H85D C85A H85F 109.5 . .
H85E C85A H85F 109.5 . .
C87 C86 C91 117.9(4) . .
C87 C86 C92 120.5(4) . .
C91 C86 C92 121.6(5) . .
C88 C87 C86 121.4(5) . .
C88 C87 H87 119.3 . .
C86 C87 H87 119.3 . .
C89 C88 C87 119.9(5) . .
C89 C88 H88 120.0 . .
C87 C88 H88 120.0 . .
C88 C89 C90 119.3(5) . .
C88 C89 H89 120.3 . .
C90 C89 H89 120.3 . .
C89 C90 C91 121.2(5) . .
C89 C90 H90 119.4 . .
C91 C90 H90 119.4 . .
C90 C91 C86 120.2(5) . .
C90 C91 H91 119.9 . .
C86 C91 H91 119.9 . .
C86 C92 H92A 109.5 . .
C86 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C86 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C94 C93 C95 127(3) . 2_766
C94 C93 H93 116.5 . .
C95 C93 H93 116.5 2_766 .
C95 C94 C93 137(3) . .
C95 C94 H94 111.4 . .
C93 C94 H94 111.4 . .
C94 C95 C93 96(3) . 2_766
C94 C95 H95 132.2 . .
C93 C95 H95 132.2 2_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C60 1.3641(17) .
O1 C61 1.4355(17) .
O2 C71 1.3701(16) .
O2 C70 1.4398(16) .
O3 C48 1.3696(16) .
O3 C42 1.4364(17) .
O4 C49 1.3643(16) .
O4 C33 1.4271(18) .
O5 C1 1.3657(18) .
O5 C28 1.4413(18) .
O6 C14 1.3683(17) .
O6 C19 1.4309(19) .
C1 C6 1.392(2) .
C1 C2 1.396(2) .
C2 C3 1.386(2) .
C2 H2 0.9500 .
C3 C4 1.391(2) .
C3 H3 0.9500 .
C4 C5 1.3909(19) .
C4 H4 0.9500 .
C5 C6 1.3903(19) .
C5 C78 1.5471(19) .
C6 H6 0.9500 .
C7 C8 1.389(2) .
C7 C12 1.422(2) .
C7 H7 0.9500 .
C8 C9 1.417(2) .
C8 H8 0.9500 .
C9 C8A 1.350(16) .
C9 C10 1.376(2) .
C9 C31 1.4366(18) .
C9 C10A 1.511(19) .
C10 C11 1.388(2) .
C10 H10 0.9500 .
C11 C12 1.376(2) .
C11 H11 0.9500 .
C7A C12 1.196(16) .
C7A C8A 1.41(2) .
C7A H7A 0.9500 .
C8A H8A 0.9500 .
C10A C11A 1.35(3) .
C10A H10A 0.9500 .
C11A C12 1.51(2) .
C11A H11A 0.9500 .
C12 C29 1.4393(19) .
C13 C18 1.3920(18) .
C13 C14 1.3958(18) .
C13 H13 0.9500 .
C14 C15 1.396(2) .
C15 C16 1.382(2) .
C15 H15 0.9500 .
C16 C17 1.3964(19) .
C16 H16 0.9500 .
C17 C18 1.3921(18) .
C17 H17 0.9500 .
C18 C77 1.5487(17) .
C19 C20 1.506(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21A 1.373(12) .
C20 C21 1.530(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 H20C 0.9900 .
C20 H20D 0.9900 .
C21 C22 1.522(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.520(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.525(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.526(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.513(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C21A C22A 1.418(14) .
C21A H21C 0.9900 .
C21A H21D 0.9900 .
C22A C23A 1.446(14) .
C22A H22C 0.9900 .
C22A H22D 0.9900 .
C23A C24A 1.408(14) .
C23A H23C 0.9900 .
C23A H23D 0.9900 .
C24A C25A 1.417(13) .
C24A H24C 0.9900 .
C24A H24D 0.9900 .
C25A C26 1.365(12) .
C25A H25C 0.9900 .
C25A H25D 0.9900 .
C26 C27 1.511(2) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 H26C 0.9900 .
C26 H26D 0.9900 .
C27 C28 1.513(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.1983(19) .
C30 C78 1.4814(18) .
C31 C32 1.1954(18) .
C32 C77 1.4847(18) .
C33 C34 1.511(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.527(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.521(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.526(2) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.523(2) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.532(2) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.524(2) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.530(2) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.514(2) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.387(2) .
C43 C48 1.3968(18) .
C43 H43 0.9500 .
C44 C45 1.3923(19) .
C44 H44 0.9500 .
C45 C46 1.3981(18) .
C45 H45 0.9500 .
C46 C47 1.3893(18) .
C46 C77 1.5465(18) .
C47 C48 1.3910(18) .
C47 H47 0.9500 .
C49 C51 1.394(2) .
C49 C54 1.3952(19) .
C50 C51 1.3899(18) .
C50 C52 1.4033(18) .
C50 C78 1.5437(19) .
C51 H51 0.9500 .
C52 C53 1.382(2) .
C52 H52 0.9500 .
C53 C54 1.395(2) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.3830(19) .
C55 C60 1.3983(19) .
C55 H55 0.9500 .
C56 C57 1.400(2) .
C56 C78 1.5459(18) .
C57 C58 1.394(2) .
C57 H57 0.9500 .
C58 C59 1.387(2) .
C58 H58 0.9500 .
C59 C60 1.392(2) .
C59 H59 0.9500 .
C61 C62 1.509(2) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.526(2) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.523(2) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.536(3) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.525(2) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.532(2) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.530(2) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.524(2) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 C70 1.520(2) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C76 1.3929(18) .
C71 C72 1.3940(18) .
C72 C73 1.3941(19) .
C72 H72 0.9500 .
C73 C74 1.3905(18) .
C73 H73 0.9500 .
C74 C75 1.3973(18) .
C74 H74 0.9500 .
C75 C76 1.3919(18) .
C75 C77 1.5470(18) .
C76 H76 0.9500 .
C79 C80 1.3900 .
C79 C84 1.3900 .
C79 H79 0.9500 .
C80 C81 1.3900 .
C80 H80 0.9500 .
C81 C82 1.3900 .
C81 H81 0.9500 .
C82 C83 1.3900 .
C82 H82 0.9500 .
C83 C84 1.3900 .
C83 C85 1.526(5) .
C84 H84 0.9500 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C79A C80A 1.3900 .
C79A C84A 1.3900 .
C79A C85A 1.501(5) .
C80A C81A 1.3900 .
C80A H80A 0.9500 .
C81A C82A 1.3900 .
C81A H81A 0.9500 .
C82A C83A 1.3900 .
C82A H82A 0.9500 .
C83A C84A 1.3900 .
C83A H83A 0.9500 .
C84A H84A 0.9500 .
C85A H85D 0.9800 .
C85A H85E 0.9800 .
C85A H85F 0.9800 .
C86 C87 1.389(6) .
C86 C91 1.390(6) .
C86 C92 1.501(6) .
C87 C88 1.384(6) .
C87 H87 0.9500 .
C88 C89 1.371(7) .
C88 H88 0.9500 .
C89 C90 1.374(8) .
C89 H89 0.9500 .
C90 C91 1.380(8) .
C90 H90 0.9500 .
C91 H91 0.9500 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C94 1.45(3) .
C93 C95 1.48(5) 2_766
C93 H93 0.9500 .
C94 C95 1.43(3) .
C94 H94 0.9500 .
C95 C93 1.48(5) 2_766
C95 H95 0.9500 .
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
C28 O5 C1 C6 -179.49(14) . .
C28 O5 C1 C2 -0.5(2) . .
O5 C1 C2 C3 -178.32(15) . .
C6 C1 C2 C3 0.6(2) . .
C1 C2 C3 C4 0.0(3) . .
C2 C3 C4 C5 -0.1(2) . .
C3 C4 C5 C6 -0.4(2) . .
C3 C4 C5 C78 175.26(14) . .
C4 C5 C6 C1 1.0(2) . .
C78 C5 C6 C1 -174.81(12) . .
O5 C1 C6 C5 177.90(13) . .
C2 C1 C6 C5 -1.2(2) . .
C12 C7 C8 C9 0.3(2) . .
C7 C8 C9 C8A 66.5(10) . .
C7 C8 C9 C10 -0.9(2) . .
C7 C8 C9 C31 179.84(14) . .
C7 C8 C9 C10A -28.6(8) . .
C8A C9 C10 C11 -39.9(7) . .
C8 C9 C10 C11 0.6(2) . .
C31 C9 C10 C11 179.90(15) . .
C10A C9 C10 C11 84.1(17) . .
C9 C10 C11 C12 0.2(3) . .
C10 C9 C8A C7A 42.3(15) . .
C8 C9 C8A C7A -83.9(16) . .
C31 C9 C8A C7A 179.0(11) . .
C10A C9 C8A C7A 20.0(18) . .
C12 C7A C8A C9 2(2) . .
C8A C9 C10A C11A -22(2) . .
C10 C9 C10A C11A -83(2) . .
C8 C9 C10A C11A 26(2) . .
C31 C9 C10A C11A 177.9(15) . .
C9 C10A C11A C12 4(3) . .
C8A C7A C12 C11 -45.2(15) . .
C8A C7A C12 C7 74.5(15) . .
C8A C7A C12 C29 179.3(11) . .
C8A C7A C12 C11A -23(2) . .
C10 C11 C12 C7A 44.9(8) . .
C10 C11 C12 C7 -0.8(2) . .
C10 C11 C12 C29 -177.89(15) . .
C10 C11 C12 C11A -89.5(19) . .
C8 C7 C12 C7A -76.2(11) . .
C8 C7 C12 C11 0.6(2) . .
C8 C7 C12 C29 177.55(14) . .
C8 C7 C12 C11A 30.7(10) . .
C10A C11A C12 C7A 20(2) . .
C10A C11A C12 C11 73(2) . .
C10A C11A C12 C7 -32(2) . .
C10A C11A C12 C29 178.8(14) . .
C19 O6 C14 C15 -169.77(13) . .
C19 O6 C14 C13 8.6(2) . .
C18 C13 C14 O6 -175.86(12) . .
C18 C13 C14 C15 2.4(2) . .
O6 C14 C15 C16 177.30(12) . .
C13 C14 C15 C16 -1.1(2) . .
C14 C15 C16 C17 -0.5(2) . .
C15 C16 C17 C18 0.8(2) . .
C14 C13 C18 C17 -2.11(19) . .
C14 C13 C18 C77 176.24(12) . .
C16 C17 C18 C13 0.52(19) . .
C16 C17 C18 C77 -177.80(12) . .
C14 O6 C19 C20 171.33(13) . .
O6 C19 C20 C21A -127.5(12) . .
O6 C19 C20 C21 -173.51(15) . .
C21A C20 C21 C22 44.7(10) . .
C19 C20 C21 C22 -176.48(18) . .
C20 C21 C22 C23 -169.65(18) . .
C21 C22 C23 C24 -170.49(18) . .
C22 C23 C24 C25 -175.27(18) . .
C23 C24 C25 C26 66.5(2) . .
C19 C20 C21A C22A 161.1(16) . .
C21 C20 C21A C22A -130(3) . .
C20 C21A C22A C23A 178.4(17) . .
C21A C22A C23A C24A -69(3) . .
C22A C23A C24A C25A 175(2) . .
C23A C24A C25A C26 -170(2) . .
C24A C25A C26 C27 -170.3(14) . .
C24A C25A C26 C25 -31(2) . .
C24 C25 C26 C25A 9.3(9) . .
C24 C25 C26 C27 170.84(15) . .
C25A C26 C27 C28 -164(2) . .
C25 C26 C27 C28 62.2(2) . .
C1 O5 C28 C27 170.12(13) . .
C26 C27 C28 O5 57.53(19) . .
C49 O4 C33 C34 168.96(12) . .
O4 C33 C34 C35 68.43(17) . .
C33 C34 C35 C36 -174.59(13) . .
C34 C35 C36 C37 -177.74(13) . .
C35 C36 C37 C38 175.63(13) . .
C36 C37 C38 C39 174.82(14) . .
C37 C38 C39 C40 -71.8(2) . .
C38 C39 C40 C41 -167.14(14) . .
C39 C40 C41 C42 160.66(14) . .
C48 O3 C42 C41 179.81(12) . .
C40 C41 C42 O3 60.66(17) . .
C48 C43 C44 C45 -0.4(2) . .
C43 C44 C45 C46 -0.9(2) . .
C44 C45 C46 C47 1.03(19) . .
C44 C45 C46 C77 178.55(11) . .
C45 C46 C47 C48 0.10(19) . .
C77 C46 C47 C48 -177.51(11) . .
C42 O3 C48 C47 178.30(12) . .
C42 O3 C48 C43 -1.73(19) . .
C46 C47 C48 O3 178.58(12) . .
C46 C47 C48 C43 -1.4(2) . .
C44 C43 C48 O3 -178.46(12) . .
C44 C43 C48 C47 1.51(19) . .
C33 O4 C49 C51 -175.41(12) . .
C33 O4 C49 C54 5.3(2) . .
C52 C50 C51 C49 -0.7(2) . .
C78 C50 C51 C49 179.12(12) . .
O4 C49 C51 C50 -177.96(12) . .
C54 C49 C51 C50 1.4(2) . .
C51 C50 C52 C53 -0.6(2) . .
C78 C50 C52 C53 179.59(13) . .
C50 C52 C53 C54 1.2(2) . .
C52 C53 C54 C49 -0.5(2) . .
O4 C49 C54 C53 178.48(13) . .
C51 C49 C54 C53 -0.8(2) . .
C60 C55 C56 C57 1.1(2) . .
C60 C55 C56 C78 -176.45(12) . .
C55 C56 C57 C58 -1.2(2) . .
C78 C56 C57 C58 176.21(13) . .
C56 C57 C58 C59 0.4(2) . .
C57 C58 C59 C60 0.6(2) . .
C61 O1 C60 C59 -1.2(2) . .
C61 O1 C60 C55 177.87(12) . .
C58 C59 C60 O1 178.29(14) . .
C58 C59 C60 C55 -0.8(2) . .
C56 C55 C60 O1 -179.22(12) . .
C56 C55 C60 C59 -0.1(2) . .
C60 O1 C61 C62 -178.35(12) . .
O1 C61 C62 C63 67.67(17) . .
C61 C62 C63 C64 162.81(15) . .
C62 C63 C64 C65 -174.56(16) . .
C63 C64 C65 C66 -82.3(2) . .
C64 C65 C66 C67 -175.27(15) . .
C65 C66 C67 C68 -178.01(15) . .
C66 C67 C68 C69 -177.83(14) . .
C67 C68 C69 C70 -174.26(13) . .
C71 O2 C70 C69 -176.93(12) . .
C68 C69 C70 O2 65.76(16) . .
C70 O2 C71 C76 178.30(12) . .
C70 O2 C71 C72 -1.2(2) . .
O2 C71 C72 C73 179.62(13) . .
C76 C71 C72 C73 0.2(2) . .
C71 C72 C73 C74 0.7(2) . .
C72 C73 C74 C75 -0.7(2) . .
C73 C74 C75 C76 -0.26(19) . .
C73 C74 C75 C77 176.79(12) . .
C74 C75 C76 C71 1.1(2) . .
C77 C75 C76 C71 -176.02(12) . .
O2 C71 C76 C75 179.41(12) . .
C72 C71 C76 C75 -1.1(2) . .
C47 C46 C77 C32 -48.40(15) . .
C45 C46 C77 C32 134.07(12) . .
C47 C46 C77 C75 -166.06(11) . .
C45 C46 C77 C75 16.41(16) . .
C47 C46 C77 C18 69.57(14) . .
C45 C46 C77 C18 -107.96(13) . .
C76 C75 C77 C32 -39.35(15) . .
C74 C75 C77 C32 143.58(12) . .
C76 C75 C77 C46 79.18(14) . .
C74 C75 C77 C46 -97.89(14) . .
C76 C75 C77 C18 -158.01(11) . .
C74 C75 C77 C18 24.93(17) . .
C13 C18 C77 C32 -29.73(15) . .
C17 C18 C77 C32 148.58(12) . .
C13 C18 C77 C46 -148.08(12) . .
C17 C18 C77 C46 30.24(16) . .
C13 C18 C77 C75 88.45(14) . .
C17 C18 C77 C75 -93.24(14) . .
C51 C50 C78 C30 -27.36(17) . .
C52 C50 C78 C30 152.42(13) . .
C51 C50 C78 C56 92.07(14) . .
C52 C50 C78 C56 -88.15(15) . .
C51 C50 C78 C5 -145.28(12) . .
C52 C50 C78 C5 34.50(16) . .
C55 C56 C78 C30 -36.52(16) . .
C57 C56 C78 C30 146.06(13) . .
C55 C56 C78 C50 -156.34(12) . .
C57 C56 C78 C50 26.24(17) . .
C55 C56 C78 C5 81.98(15) . .
C57 C56 C78 C5 -95.44(15) . .
C6 C5 C78 C30 -49.27(16) . .
C4 C5 C78 C30 135.03(13) . .
C6 C5 C78 C50 69.09(15) . .
C4 C5 C78 C50 -106.61(14) . .
C6 C5 C78 C56 -167.80(12) . .
C4 C5 C78 C56 16.50(18) . .
C84 C79 C80 C81 0.0 . .
C79 C80 C81 C82 0.0 . .
C80 C81 C82 C83 0.0 . .
C81 C82 C83 C84 0.0 . .
C81 C82 C83 C85 178.2(3) . .
C82 C83 C84 C79 0.0 . .
C85 C83 C84 C79 -178.1(3) . .
C80 C79 C84 C83 0.0 . .
C84A C79A C80A C81A 0.0 . .
C85A C79A C80A C81A 177.4(3) . .
C79A C80A C81A C82A 0.0 . .
C80A C81A C82A C83A 0.0 . .
C81A C82A C83A C84A 0.0 . .
C82A C83A C84A C79A 0.0 . .
C80A C79A C84A C83A 0.0 . .
C85A C79A C84A C83A -177.4(3) . .
C91 C86 C87 C88 -1.0(6) . .
C92 C86 C87 C88 179.9(4) . .
C86 C87 C88 C89 0.9(6) . .
C87 C88 C89 C90 -1.4(7) . .
C88 C89 C90 C91 2.2(8) . .
C89 C90 C91 C86 -2.4(8) . .
C87 C86 C91 C90 1.8(7) . .
C92 C86 C91 C90 -179.2(4) . .
C95 C93 C94 C95 -10(7) 2_766 .
C93 C94 C95 C93 8(6) . 2_766
