#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:46:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178443 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/64/4026477.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_4026477
loop_
_publ_author_name
'Wei-Wei Yang'
'Zong-Jun Li'
'Xiang Gao'
_publ_section_title
;
 Formation of Singly Bonded PhCH2C60-C60CH2Ph Dimers from 1,2-(PhCH2)HC60
 via Electroreductive C60-H Activation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6067
_journal_page_last               6074
_journal_paper_doi               10.1021/jo2006768
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C176 H56'
_chemical_formula_weight         2170.21
_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                100.398(1)
_cell_angle_beta                 91.499(1)
_cell_angle_gamma                115.592(1)
_cell_formula_units_Z            1
_cell_length_a                   13.2330(7)
_cell_length_b                   14.1032(8)
_cell_length_c                   14.6106(8)
_cell_measurement_reflns_used    5789
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.18
_cell_volume                     2402.1(2)
_computing_cell_refinement       'Bruker SMART'
_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      143(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17255
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         8439
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1191P)²+4.9711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2508
_refine_ls_wR_factor_ref         0.2851
_reflns_number_gt                5272
_reflns_number_total             8439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2006768_si_002.cif
_cod_data_source_block           gao3
_cod_database_code               4026477
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
C1A C 1.0967(6) 1.0357(6) 0.2808(5) 0.0307(16) Uani 0.50 1 d PG A 1
C2A C 1.1343(6) 0.9793(6) 0.3404(5) 0.0307(16) Uani 0.50 1 d PG A 1
C3A C 1.1646(7) 0.9023(7) 0.2780(5) 0.040(3) Uani 0.50 1 d PGU A 1
C4A C 1.1457(7) 0.9112(6) 0.1798(5) 0.0324(16) Uani 0.50 1 d PG A 1
C5A C 1.1037(7) 0.9936(6) 0.1815(4) 0.0324(16) Uani 0.50 1 d PG A 1
C6A C 1.0158(6) 0.9686(5) 0.1109(5) 0.043(2) Uani 0.50 1 d PG A 1
C7A C 0.9154(6) 0.9840(5) 0.1326(5) 0.0315(19) Uani 0.50 1 d PGU A 1
C8A C 0.8187(6) 0.9002(6) 0.0677(5) 0.040(2) Uani 0.50 1 d PGU A 1
C9A C 0.8594(7) 0.8330(6) 0.0059(5) 0.041(2) Uani 0.50 1 d PG A 1
C10A C 0.9812(7) 0.8753(6) 0.0326(5) 0.041(3) Uani 0.50 1 d PG A 1
C11A C 0.7133(7) 0.8510(6) 0.1002(7) 0.039(3) Uani 0.50 1 d PG A 1
C12A C 0.6992(7) 0.8813(6) 0.1978(7) 0.044(2) Uani 0.50 1 d PG A 1
C13A C 0.6222(8) 0.7846(7) 0.2271(7) 0.048(4) Uani 0.50 1 d PG A 1
C14A C 0.5888(7) 0.6945(7) 0.1476(6) 0.046(3) Uani 0.50 1 d PG A 1
C15A C 0.6451(6) 0.7356(7) 0.0692(5) 0.038(2) Uani 0.50 1 d PG A 1
C16A C 0.7902(12) 0.7202(11) -0.0225(10) 0.067(5) Uani 0.50 1 d PGU A 1
C17A C 0.6817(12) 0.6666(11) 0.0114(11) 0.078(7) Uani 0.50 1 d PG A 1
C18A C 0.6707(10) 0.5642(9) 0.0282(8) 0.028(4) Uani 0.50 1 d PG A 1
C19A C 0.7723(9) 0.5545(9) 0.0046(9) 0.031(4) Uani 0.50 1 d PGU A 1
C20A C 0.8462(10) 0.6509(11) -0.0267(12) 0.047(5) Uani 0.50 1 d PG A 1
C21A C 1.0329(8) 0.8088(7) 0.0286(6) 0.044(3) Uani 0.50 1 d PG A 1
C22A C 0.9655(7) 0.6926(7) -0.0017(6) 0.040(3) Uani 0.50 1 d PG A 1
C23A C 1.0103(8) 0.6405(6) 0.0544(6) 0.046(3) Uani 0.50 1 d PG A 1
C24A C 1.1054(8) 0.7245(7) 0.1194(7) 0.045(3) Uani 0.50 1 d PG A 1
C25A C 1.1194(7) 0.8285(6) 0.1034(6) 0.037(2) Uani 0.50 1 d PG A 1
C26A C 1.1504(6) 0.8026(5) 0.2873(5) 0.033(2) Uani 0.50 1 d PG A 1
C27A C 1.1188(7) 0.7114(6) 0.2095(6) 0.027(3) Uani 0.50 1 d PG A 1
C28A C 1.0412(7) 0.6158(6) 0.2394(6) 0.041(2) Uani 0.50 1 d PG A 1
C29A C 1.0248(7) 0.6479(5) 0.3357(5) 0.044(4) Uani 0.50 1 d PG A 1
C30A C 1.0922(6) 0.7633(5) 0.3653(4) 0.0304(18) Uani 0.50 1 d PG A 1
C31A C 0.9778(6) 0.9583(5) 0.4484(4) 0.0276(15) Uani 0.50 1 d PGD . 1
C32A C 1.0808(5) 0.9437(5) 0.4223(5) 0.0276(15) Uani 0.50 1 d PG A 1
C33A C 1.0569(6) 0.8289(6) 0.4234(5) 0.030(2) Uani 0.50 1 d PG A 1
C34A C 0.9391(7) 0.7727(6) 0.4502(5) 0.0367(17) Uani 0.50 1 d PG A 1
C35A C 0.8902(6) 0.8526(6) 0.4656(5) 0.0367(17) Uani 0.50 1 d PG A 1
C36A C 0.8818(6) 0.6642(5) 0.4290(5) 0.032(2) Uani 0.50 1 d PG A 1
C37A C 0.9221(8) 0.5989(6) 0.3678(6) 0.037(3) Uani 0.50 1 d PG A 1
C38A C 0.8272(8) 0.5162(6) 0.3041(6) 0.031(3) Uani 0.50 1 d PG A 1
C39A C 0.7281(7) 0.5305(6) 0.3258(5) 0.039(2) Uani 0.50 1 d PG A 1
C40A C 0.7619(7) 0.6220(6) 0.4030(5) 0.038(3) Uani 0.50 1 d PG A 1
C41A C 0.7364(6) 0.8592(5) 0.3791(5) 0.0369(18) Uani 0.50 1 d PG A 1
C42A C 0.7809(7) 0.8100(6) 0.4383(5) 0.0369(18) Uani 0.50 1 d PG A 1
C43A C 0.7147(8) 0.6938(7) 0.4105(6) 0.042(2) Uani 0.50 1 d PG A 1
C44A C 0.6293(7) 0.6712(6) 0.3342(5) 0.042(2) Uani 0.50 1 d PG A 1
C45A C 0.6427(6) 0.7734(6) 0.3147(6) 0.040(3) Uani 0.50 1 d PG A 1
C46A C 0.5917(12) 0.5839(11) 0.2594(12) 0.057(3) Uani 0.50 1 d PG A 1
C47A C 0.6448(12) 0.5127(11) 0.2529(9) 0.057(3) Uani 0.50 1 d PG A 1
C48A C 0.6577(11) 0.4825(10) 0.1556(11) 0.034(4) Uani 0.50 1 d PGU A 1
C49A C 0.6126(15) 0.5351(14) 0.1019(9) 0.067(7) Uani 0.50 1 d PG A 1
C50A C 0.5718(16) 0.5977(15) 0.1660(12) 0.046(5) Uani 0.50 1 d PG A 1
C51A C 0.8416(9) 0.4866(14) 0.2102(9) 0.040(4) Uani 0.50 1 d PGU A 1
C52A C 0.9518(8) 0.5371(8) 0.1793(8) 0.042(3) Uani 0.50 1 d PG A 1
C53A C 0.9362(10) 0.5480(12) 0.0842(9) 0.052(4) Uani 0.50 1 d PG A 1
C54A C 0.8164(11) 0.5043(9) 0.0563(10) 0.037(4) Uani 0.50 1 d PG A 1
C55A C 0.7580(11) 0.4663(14) 0.1342(10) 0.047(4) Uani 0.50 1 d PG A 1
C56A C 0.8092(5) 0.9482(4) 0.3481(5) 0.0299(10) Uani 0.50 1 d PG A 1
C57A C 0.9245(6) 0.9852(5) 0.3728(5) 0.0299(10) Uani 0.50 1 d PG A 1
C58A C 0.9804(6) 1.0231(5) 0.2979(5) 0.0299(10) Uani 0.50 1 d PG A 1
C59A C 0.8997(6) 1.0095(6) 0.2269(5) 0.0299(10) Uani 0.50 1 d PG A 1
C60A C 0.7939(5) 0.9631(5) 0.2580(5) 0.0299(10) Uani 0.50 1 d PG A 1
C1B C 1.1604(7) 0.8895(7) 0.1898(6) 0.051(2) Uani 0.50 1 d PG A 2
C2B C 1.1058(7) 0.9352(7) 0.1345(6) 0.051(2) Uani 0.50 1 d PG A 2
C3B C 1.0457(8) 0.8547(8) 0.0486(6) 0.059(5) Uani 0.50 1 d PG A 2
C4B C 1.0631(8) 0.7593(7) 0.0508(6) 0.061(3) Uani 0.50 1 d PG A 2
C5B C 1.1340(8) 0.7808(8) 0.1380(7) 0.056(4) Uani 0.50 1 d PG A 2
C6B C 0.9694(8) 1.0391(8) 0.3059(6) 0.0501(16) Uani 0.50 1 d PG A 2
C7B C 0.8907(7) 1.0004(9) 0.2185(6) 0.0501(16) Uani 0.50 1 d PG A 2
C8B C 0.9509(8) 0.9790(8) 0.1391(6) 0.0501(16) Uani 0.50 1 d PG A 2
C9B C 1.0667(8) 1.0045(8) 0.1775(6) 0.0501(16) Uani 0.50 1 d PG A 2
C10B C 1.0782(8) 1.0417(8) 0.2805(6) 0.0501(16) Uani 0.50 1 d PG A 2
C11B C 1.0636(7) 0.9260(6) 0.4018(5) 0.0363(13) Uani 0.50 1 d PG A 2
C12B C 1.1110(7) 0.9671(7) 0.3267(6) 0.0363(13) Uani 0.50 1 d PG A 2
C13B C 1.1599(7) 0.9053(6) 0.2839(5) 0.0363(13) Uani 0.50 1 d PG A 2
C14B C 1.1427(6) 0.8259(6) 0.3325(5) 0.0363(13) Uani 0.50 1 d PG A 2
C15B C 1.0832(7) 0.8387(6) 0.4053(5) 0.0363(13) Uani 0.50 1 d PG A 2
C16B C 0.6342(7) 0.7941(7) 0.2530(7) 0.052(4) Uani 0.50 1 d PG A 2
C17B C 0.6283(6) 0.7726(7) 0.1543(7) 0.041(2) Uani 0.50 1 d PG A 2
C18B C 0.7145(8) 0.8624(7) 0.1284(6) 0.069(5) Uani 0.50 1 d PG A 2
C19B C 0.7736(7) 0.9394(6) 0.2111(6) 0.036(2) Uani 0.50 1 d PG A 2
C20B C 0.7240(7) 0.8972(6) 0.2882(5) 0.052(3) Uani 0.50 1 d PG A 2
C21B C 0.7757(7) 0.8255(7) 0.4131(6) 0.071(5) Uani 0.50 1 d PG A 2
C22B C 0.7967(7) 0.9205(7) 0.3643(6) 0.0471(15) Uani 0.50 1 d PG A 2
C23B C 0.9236(7) 1.0013(5) 0.3869(6) 0.0471(15) Uani 0.50 1 d PG A 2
C24B C 0.9811(7) 0.9563(6) 0.4497(4) 0.0471(15) Uani 0.50 1 d PGD . 2
C25B C 0.8896(8) 0.8477(8) 0.4659(5) 0.0471(15) Uani 0.50 1 d PG A 2
C26B C 0.8973(7) 0.7594(6) 0.4646(6) 0.0471(15) Uani 0.50 1 d PG A 2
C27B C 1.0004(7) 0.7572(6) 0.4388(6) 0.055(3) Uani 0.50 1 d PG A 2
C28B C 0.9734(8) 0.6505(7) 0.3876(7) 0.054(3) Uani 0.50 1 d PG A 2
C29B C 0.8535(9) 0.5867(7) 0.3818(6) 0.061(3) Uani 0.50 1 d PG A 2
C30B C 0.8064(8) 0.6540(7) 0.4295(7) 0.055(4) Uani 0.50 1 d PG A 2
C31B C 1.0302(10) 0.6322(9) 0.3155(8) 0.056(5) Uani 0.50 1 d PG A 2
C32B C 1.1179(7) 0.7232(7) 0.2859(8) 0.056(3) Uani 0.50 1 d PG A 2
C33B C 1.1107(9) 0.6968(9) 0.1841(8) 0.067(6) Uani 0.50 1 d PG A 2
C34B C 1.0186(10) 0.5895(9) 0.1508(7) 0.060(3) Uani 0.50 1 d PG A 2
C35B C 0.9688(10) 0.5496(7) 0.2321(9) 0.068(5) Uani 0.50 1 d PG A 2
C36B C 0.8486(11) 0.4910(16) 0.2328(13) 0.067(7) Uani 0.50 1 d PG A 2
C37B C 0.7871(12) 0.5102(11) 0.3054(10) 0.061(6) Uani 0.50 1 d PG A 2
C38B C 0.6827(12) 0.4967(10) 0.2640(8) 0.066(5) Uani 0.50 1 d PG A 2
C39B C 0.6797(11) 0.4690(9) 0.1657(8) 0.034(4) Uani 0.50 1 d PG A 2
C40B C 0.7822(14) 0.4655(13) 0.1464(10) 0.046(4) Uani 0.50 1 d PGU A 2
C41B C 0.9751(12) 0.6538(12) 0.0146(9) 0.056(4) Uani 0.50 1 d PG A 2
C42B C 0.9560(16) 0.5719(14) 0.0715(11) 0.071(6) Uani 0.50 1 d PG A 2
C43B C 0.8326(18) 0.5060(12) 0.0671(11) 0.081(8) Uani 0.50 1 d PG A 2
C44B C 0.7755(12) 0.5472(13) 0.0074(13) 0.081(8) Uani 0.50 1 d PG A 2
C45B C 0.8636(13) 0.6386(13) -0.0250(11) 0.055(6) Uani 0.50 1 d PG A 2
C46B C 0.6440(8) 0.5625(7) 0.3093(6) 0.054(3) Uani 0.50 1 d PG A 2
C47B C 0.7021(8) 0.6428(7) 0.3923(5) 0.052(4) Uani 0.50 1 d PG A 2
C48B C 0.6835(8) 0.7347(7) 0.3881(6) 0.058(3) Uani 0.50 1 d PG A 2
C49B C 0.6139(8) 0.7111(8) 0.3026(7) 0.050(3) Uani 0.50 1 d PG A 2
C50B C 0.5895(8) 0.6047(7) 0.2539(7) 0.054(4) Uani 0.50 1 d PG A 2
C51B C 0.5810(15) 0.5833(12) 0.1563(10) 0.033(5) Uani 0.50 1 d PG A 2
C52B C 0.6008(10) 0.6675(11) 0.1034(7) 0.064(4) Uani 0.50 1 d PG A 2
C53B C 0.6595(14) 0.6490(11) 0.0234(9) 0.063(6) Uani 0.50 1 d PG A 2
C54B C 0.6760(13) 0.5533(11) 0.0269(9) 0.092(11) Uani 0.50 1 d PG A 2
C55B C 0.6274(14) 0.5127(13) 0.1090(8) 0.040(5) Uani 0.50 1 d PG A 2
C56B C 0.8928(8) 0.9090(6) 0.0558(6) 0.056(3) Uani 0.50 1 d PG A 2
C57B C 0.9377(9) 0.8384(8) 0.0090(7) 0.061(5) Uani 0.50 1 d PG A 2
C58B C 0.8445(9) 0.7328(9) -0.0243(8) 0.064(5) Uani 0.50 1 d PG A 2
C59B C 0.7419(9) 0.7381(8) 0.0020(7) 0.078(6) Uani 0.50 1 d PG A 2
C60B C 0.7718(8) 0.8470(7) 0.0515(6) 0.048(3) Uani 0.50 1 d PG A 2
C61 C 1.1788(4) 1.1664(3) 0.3046(3) 0.0499(12) Uani 1 1 d . . .
H61A H 1.1502 1.2012 0.2644 0.060 Uiso 1 1 calc R A 1
H61B H 1.1771 1.1969 0.3708 0.060 Uiso 1 1 calc R A 1
C62 C 1.2964(4) 1.1894(3) 0.2883(3) 0.0406(11) Uani 1 1 d . A .
C63 C 1.3385(4) 1.2171(4) 0.2062(4) 0.0525(13) Uani 1 1 d . . .
H63 H 1.2883 1.2183 0.1592 0.063 Uiso 1 1 calc R A .
C64 C 1.4458(5) 1.2425(4) 0.1879(4) 0.0646(15) Uani 1 1 d . A .
H64 H 1.4703 1.2625 0.1307 0.077 Uiso 1 1 calc R . .
C65 C 1.5164(5) 1.2386(4) 0.2527(4) 0.0605(14) Uani 1 1 d . . .
H65 H 1.5913 1.2544 0.2398 0.073 Uiso 1 1 calc R A .
C66 C 1.4850(5) 1.2127(4) 0.3372(4) 0.0640(15) Uani 1 1 d . A .
H66 H 1.5376 1.2127 0.3827 0.077 Uiso 1 1 calc R . .
C67 C 1.3726(5) 1.1862(4) 0.3547(4) 0.0651(16) Uani 1 1 d . . .
H67 H 1.3484 1.1660 0.4119 0.078 Uiso 1 1 calc R A .
C68 C 0.8944(5) 0.2474(5) 0.2288(4) 0.0669(16) Uani 1 1 d . . .
H68 H 0.8868 0.2110 0.1657 0.080 Uiso 1 1 calc R . .
C69 C 0.8032(5) 0.2156(5) 0.2780(4) 0.0673(16) Uani 1 1 d . . .
H69 H 0.7330 0.1581 0.2495 0.081 Uiso 1 1 calc R . .
C70 C 0.8148(6) 0.2682(6) 0.3693(5) 0.0726(17) Uani 1 1 d . . .
H70 H 0.7526 0.2461 0.4048 0.087 Uiso 1 1 calc R . .
C71 C 0.9159(7) 0.3525(6) 0.4093(4) 0.080(2) Uani 1 1 d . . .
H71 H 0.9232 0.3902 0.4719 0.096 Uiso 1 1 calc R . .
C72 C 1.0071(6) 0.3825(5) 0.3583(5) 0.0759(18) Uani 1 1 d . . .
H72 H 1.0779 0.4397 0.3862 0.091 Uiso 1 1 calc R . .
C73 C 0.9953(5) 0.3297(5) 0.2679(5) 0.0674(16) Uani 1 1 d . . .
H73 H 1.0576 0.3505 0.2323 0.081 Uiso 1 1 calc R . .
C74 C 0.3052(5) 0.5637(6) 0.2592(5) 0.0756(18) Uani 1 1 d . . .
H74 H 0.2816 0.5598 0.1962 0.091 Uiso 1 1 calc R . .
C75 C 0.3140(5) 0.4773(5) 0.2829(5) 0.0777(19) Uani 1 1 d . . .
H75 H 0.2976 0.4146 0.2363 0.093 Uiso 1 1 calc R . .
C76 C 0.3464(6) 0.4821(5) 0.3737(6) 0.086(2) Uani 1 1 d . . .
H76 H 0.3531 0.4230 0.3907 0.103 Uiso 1 1 calc R . .
C77 C 0.3691(7) 0.5730(6) 0.4404(5) 0.094(2) Uani 1 1 d . . .
H77 H 0.3900 0.5764 0.5040 0.113 Uiso 1 1 calc R . .
C78 C 0.3616(6) 0.6591(6) 0.4152(5) 0.084(2) Uani 1 1 d . . .
H78 H 0.3788 0.7226 0.4611 0.101 Uiso 1 1 calc R . .
C79 C 0.3294(5) 0.6533(5) 0.3241(4) 0.0713(17) Uani 1 1 d . . .
H79 H 0.3242 0.7129 0.3065 0.086 Uiso 1 1 calc R . .
C80 C 0.3357(4) 0.9057(4) -0.0219(4) 0.0561(13) Uani 1 1 d . . .
H80 H 0.3068 0.9216 -0.0742 0.067 Uiso 1 1 calc R . .
C81 C 0.3332(5) 0.8063(4) -0.0283(4) 0.0596(14) Uani 1 1 d . . .
H81 H 0.3022 0.7535 -0.0849 0.072 Uiso 1 1 calc R . .
C82 C 0.3758(5) 0.7833(4) 0.0473(4) 0.0606(14) Uani 1 1 d . . .
H82 H 0.3750 0.7150 0.0427 0.073 Uiso 1 1 calc R . .
C83 C 0.4191(4) 0.8591(5) 0.1290(4) 0.0616(14) Uani 1 1 d . . .
H83 H 0.4480 0.8432 0.1814 0.074 Uiso 1 1 calc R . .
C84 C 0.4208(4) 0.9592(4) 0.1353(4) 0.0599(15) Uani 1 1 d . . .
H84 H 0.4506 1.0119 0.1920 0.072 Uiso 1 1 calc R . .
C85 C 0.3796(4) 0.9818(4) 0.0596(4) 0.0584(14) Uani 1 1 d . . .
H85 H 0.3815 1.0505 0.0635 0.070 Uiso 1 1 calc R . .
C86 C 0.6127(4) 0.0271(5) 0.5018(4) 0.0628(15) Uani 1 1 d . . .
H86 H 0.6911 0.0468 0.5036 0.075 Uiso 1 1 calc R . .
C87 C 0.5652(4) 0.0342(5) 0.5844(4) 0.0656(16) Uani 1 1 d . . .
H87 H 0.6107 0.0572 0.6430 0.079 Uiso 1 1 calc R . .
C88 C 0.5471(4) -0.0081(5) 0.4183(4) 0.0599(14) Uani 1 1 d . . .
H88 H 0.5795 -0.0146 0.3616 0.072 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'
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
C5A C1A C2A 108.0 . .
C5A C1A C58A 112.8(5) . .
C2A C1A C58A 111.0(5) . .
C5A C1A C61 107.4(4) . .
C2A C1A C61 111.9(5) . .
C58A C1A C61 105.6(5) . .
C3A C2A C1A 108.0 . .
C3A C2A C32A 116.0(5) . .
C1A C2A C32A 123.7(5) . .
C4A C3A C2A 108.0 . .
C4A C3A C26A 114.3(6) . .
C2A C3A C26A 128.7(6) . .
C3A C4A C5A 108.0 . .
C3A C4A C25A 123.9(6) . .
C5A C4A C25A 121.7(7) . .
C1A C5A C4A 108.0 . .
C1A C5A C6A 120.6(6) . .
C4A C5A C6A 115.8(6) . .
C7A C6A C10A 108.0 . .
C7A C6A C5A 121.4(6) . .
C10A C6A C5A 121.4(5) . .
C59A C7A C6A 118.7(6) . .
C59A C7A C8A 118.3(5) . .
C6A C7A C8A 108.0 . .
C9A C8A C7A 108.0 . .
C9A C8A C11A 119.1(6) . .
C7A C8A C11A 119.7(6) . .
C10A C9A C8A 108.0 . .
C10A C9A C16A 120.4(8) . .
C8A C9A C16A 119.8(8) . .
C9A C10A C6A 108.0 . .
C9A C10A C21A 121.9(6) . .
C6A C10A C21A 119.8(6) . .
C15A C11A C12A 108.0 . .
C15A C11A C8A 119.3(7) . .
C12A C11A C8A 120.6(7) . .
C60A C12A C13A 122.0(7) . .
C60A C12A C11A 118.0(7) . .
C13A C12A C11A 108.0 . .
C12A C13A C14A 108.0 . .
C12A C13A C45A 118.4(7) . .
C14A C13A C45A 120.7(7) . .
C15A C14A C13A 108.0 . .
C15A C14A C50A 123.5(11) . .
C13A C14A C50A 117.3(10) . .
C11A C15A C14A 108.0 . .
C11A C15A C17A 123.7(8) . .
C14A C15A C17A 115.0(8) . .
C20A C16A C17A 108.0 . .
C20A C16A C9A 117.0(10) . .
C17A C16A C9A 122.4(11) . .
C18A C17A C16A 108.0 . .
C18A C17A C15A 124.9(9) . .
C16A C17A C15A 115.5(10) . .
C17A C18A C19A 108.0 . .
C17A C18A C49A 113.0(11) . .
C19A C18A C49A 127.4(12) . .
C18A C19A C20A 108.0 . .
C18A C19A C54A 120.3(10) . .
C20A C19A C54A 120.8(8) . .
C16A C20A C19A 108.0 . .
C16A C20A C22A 122.4(10) . .
C19A C20A C22A 117.6(9) . .
C22A C21A C25A 108.0 . .
C22A C21A C10A 119.6(7) . .
C25A C21A C10A 120.2(7) . .
C21A C22A C23A 108.0 . .
C21A C22A C20A 118.7(8) . .
C23A C22A C20A 120.9(8) . .
C24A C23A C22A 108.0 . .
C24A C23A C53A 119.7(8) . .
C22A C23A C53A 119.8(8) . .
C25A C24A C23A 108.0 . .
C25A C24A C27A 119.9(6) . .
C23A C24A C27A 118.7(7) . .
C24A C25A C21A 108.0 . .
C24A C25A C4A 118.3(6) . .
C21A C25A C4A 119.8(7) . .
C30A C26A C27A 108.0 . .
C30A C26A C3A 116.2(6) . .
C27A C26A C3A 124.1(6) . .
C28A C27A C26A 108.0 . .
C28A C27A C24A 121.1(6) . .
C26A C27A C24A 119.3(6) . .
C27A C28A C29A 108.0 . .
C27A C28A C52A 120.7(8) . .
C29A C28A C52A 119.0(7) . .
C37A C29A C30A 120.0(6) . .
C37A C29A C28A 121.3(6) . .
C30A C29A C28A 108.0 . .
C33A C30A C29A 123.0(5) . .
C33A C30A C26A 117.9(6) . .
C29A C30A C26A 108.0 . .
C32A C31A C35A 108.0 . .
C32A C31A C57A 113.3(5) . .
C35A C31A C57A 106.4(4) . .
C32A C31A C31A 103.1(6) . 2_776
C35A C31A C31A 106.1(7) . 2_776
C57A C31A C31A 119.2(7) . 2_776
C31A C32A C33A 108.0 . .
C31A C32A C2A 120.5(5) . .
C33A C32A C2A 112.7(5) . .
C30A C33A C34A 115.1(5) . .
C30A C33A C32A 127.9(5) . .
C34A C33A C32A 108.0 . .
C33A C34A C35A 108.0 . .
C33A C34A C36A 120.7(6) . .
C35A C34A C36A 127.3(6) . .
C34A C35A C31A 108.0 . .
C34A C35A C42A 114.0(6) . .
C31A C35A C42A 125.4(6) . .
C37A C36A C40A 108.0 . .
C37A C36A C34A 121.5(6) . .
C40A C36A C34A 115.2(6) . .
C29A C37A C38A 119.7(6) . .
C29A C37A C36A 119.0(6) . .
C38A C37A C36A 108.0 . .
C39A C38A C37A 108.0 . .
C39A C38A C51A 119.6(7) . .
C37A C38A C51A 119.4(7) . .
C38A C39A C40A 108.0 . .
C38A C39A C47A 120.3(8) . .
C40A C39A C47A 119.5(7) . .
C39A C40A C36A 108.0 . .
C39A C40A C43A 122.8(6) . .
C36A C40A C43A 118.5(6) . .
C56A C41A C45A 119.6(5) . .
C56A C41A C42A 119.7(6) . .
C45A C41A C42A 108.0 . .
C43A C42A C41A 108.0 . .
C43A C42A C35A 120.5(7) . .
C41A C42A C35A 120.5(7) . .
C44A C43A C42A 108.0 . .
C44A C43A C40A 115.3(6) . .
C42A C43A C40A 123.3(6) . .
C43A C44A C45A 108.0 . .
C43A C44A C46A 124.7(8) . .
C45A C44A C46A 117.4(8) . .
C44A C45A C41A 108.0 . .
C44A C45A C13A 122.0(6) . .
C41A C45A C13A 120.2(6) . .
C47A C46A C50A 108.0 . .
C47A C46A C44A 118.3(11) . .
C50A C46A C44A 119.7(11) . .
C46A C47A C48A 108.0 . .
C46A C47A C39A 119.3(11) . .
C48A C47A C39A 121.3(10) . .
C49A C48A C47A 108.0 . .
C49A C48A C55A 123.3(12) . .
C47A C48A C55A 117.9(12) . .
C48A C49A C50A 108.0 . .
C48A C49A C18A 112.5(14) . .
C50A C49A C18A 127.3(13) . .
C49A C50A C46A 108.0 . .
C49A C50A C14A 116.1(13) . .
C46A C50A C14A 122.7(13) . .
C55A C51A C52A 108.0 . .
C55A C51A C38A 121.7(8) . .
C52A C51A C38A 119.6(9) . .
C53A C52A C51A 108.0 . .
C53A C52A C28A 119.5(9) . .
C51A C52A C28A 121.0(9) . .
C52A C53A C54A 108.0 . .
C52A C53A C23A 120.4(9) . .
C54A C53A C23A 119.1(9) . .
C55A C54A C53A 108.0 . .
C55A C54A C19A 116.6(10) . .
C53A C54A C19A 121.6(8) . .
C54A C55A C51A 108.0 . .
C54A C55A C48A 119.8(12) . .
C51A C55A C48A 119.1(10) . .
C41A C56A C60A 122.7(5) . .
C41A C56A C57A 117.6(6) . .
C60A C56A C57A 108.0 . .
C58A C57A C56A 108.0 . .
C58A C57A C31A 122.5(5) . .
C56A C57A C31A 126.7(5) . .
C59A C58A C57A 108.0 . .
C59A C58A C1A 123.2(5) . .
C57A C58A C1A 125.0(5) . .
C7A C59A C58A 120.0(5) . .
C7A C59A C60A 121.6(5) . .
C58A C59A C60A 108.0 . .
C12A C60A C59A 121.6(6) . .
C12A C60A C56A 116.9(6) . .
C59A C60A C56A 108.0 . .
C13B C1B C5B 117.8(7) . .
C13B C1B C2B 120.0(7) . .
C5B C1B C2B 108.0 . .
C1B C2B C3B 108.0 . .
C1B C2B C9B 120.6(8) . .
C3B C2B C9B 122.0(8) . .
C4B C3B C2B 108.0 . .
C4B C3B C57B 117.8(8) . .
C2B C3B C57B 122.0(8) . .
C3B C4B C5B 108.0 . .
C3B C4B C41B 120.8(9) . .
C5B C4B C41B 119.8(10) . .
C1B C5B C4B 108.0 . .
C1B C5B C33B 121.2(8) . .
C4B C5B C33B 118.1(9) . .
C7B C6B C10B 108.0 . .
C7B C6B C23B 117.1(7) . .
C10B C6B C23B 120.7(7) . .
C6B C7B C8B 108.0 . .
C6B C7B C19B 125.5(7) . .
C8B C7B C19B 118.4(7) . .
C9B C8B C7B 108.0 . .
C9B C8B C56B 125.9(8) . .
C7B C8B C56B 121.4(8) . .
C8B C9B C10B 108.0 . .
C8B C9B C2B 113.8(8) . .
C10B C9B C2B 123.9(8) . .
C9B C10B C6B 108.0 . .
C9B C10B C12B 107.9(6) . .
C6B C10B C12B 112.8(6) . .
C9B C10B C61 105.9(6) . .
C6B C10B C61 110.3(6) . .
C12B C10B C61 111.5(6) . .
C12B C11B C15B 108.0 . .
C12B C11B C24B 122.0(6) . .
C15B C11B C24B 128.0(6) . .
C11B C12B C13B 108.0 . .
C11B C12B C10B 123.8(6) . .
C13B C12B C10B 125.0(6) . .
C1B C13B C12B 119.2(7) . .
C1B C13B C14B 122.7(6) . .
C12B C13B C14B 108.0 . .
C32B C14B C13B 120.7(7) . .
C32B C14B C15B 118.5(7) . .
C13B C14B C15B 108.0 . .
C27B C15B C11B 115.7(7) . .
C27B C15B C14B 126.1(6) . .
C11B C15B C14B 108.0 . .
C49B C16B C17B 120.5(8) . .
C49B C16B C20B 119.3(7) . .
C17B C16B C20B 108.0 . .
C16B C17B C18B 108.0 . .
C16B C17B C52B 120.4(8) . .
C18B C17B C52B 119.8(8) . .
C19B C18B C17B 108.0 . .
C19B C18B C60B 120.7(7) . .
C17B C18B C60B 119.8(7) . .
C20B C19B C18B 108.0 . .
C20B C19B C7B 119.5(7) . .
C18B C19B C7B 120.4(7) . .
C22B C20B C19B 115.2(7) . .
C22B C20B C16B 123.5(7) . .
C19B C20B C16B 108.0 . .
C48B C21B C25B 129.1(8) . .
C48B C21B C22B 120.4(8) . .
C25B C21B C22B 108.0 . .
C20B C22B C23B 129.9(6) . .
C20B C22B C21B 115.5(7) . .
C23B C22B C21B 108.0 . .
C24B C23B C22B 108.0 . .
C24B C23B C6B 122.4(6) . .
C22B C23B C6B 111.4(6) . .
C23B C24B C25B 108.0 . .
C23B C24B C11B 112.4(6) . .
C25B C24B C11B 103.5(5) . .
C23B C24B C24B 103.7(11) . 2_776
C25B C24B C24B 107.6(10) . 2_776
C11B C24B C24B 121.1(10) . 2_776
C21B C25B C24B 108.0 . .
C21B C25B C26B 111.1(7) . .
C24B C25B C26B 128.4(8) . .
C27B C26B C30B 108.0 . .
C27B C26B C25B 116.8(7) . .
C30B C26B C25B 124.0(7) . .
C15B C27B C26B 123.2(7) . .
C15B C27B C28B 114.7(6) . .
C26B C27B C28B 108.0 . .
C31B C28B C29B 119.9(8) . .
C31B C28B C27B 122.1(7) . .
C29B C28B C27B 108.0 . .
C37B C29B C28B 125.1(10) . .
C37B C29B C30B 115.8(10) . .
C28B C29B C30B 108.0 . .
C26B C30B C29B 108.0 . .
C26B C30B C47B 120.0(7) . .
C29B C30B C47B 119.2(7) . .
C28B C31B C35B 119.8(9) . .
C28B C31B C32B 119.5(9) . .
C35B C31B C32B 108.0 . .
C14B C32B C33B 120.6(8) . .
C14B C32B C31B 119.1(9) . .
C33B C32B C31B 108.0 . .
C34B C33B C32B 108.0 . .
C34B C33B C5B 123.3(9) . .
C32B C33B C5B 116.8(9) . .
C33B C34B C35B 108.0 . .
C33B C34B C42B 117.5(11) . .
C35B C34B C42B 121.9(12) . .
C31B C35B C34B 108.0 . .
C31B C35B C36B 116.0(11) . .
C34B C35B C36B 122.6(12) . .
C37B C36B C40B 108.0 . .
C37B C36B C35B 125.4(14) . .
C40B C36B C35B 115.6(13) . .
C29B C37B C36B 113.7(13) . .
C29B C37B C38B 127.2(13) . .
C36B C37B C38B 108.0 . .
C46B C38B C39B 125.6(11) . .
C46B C38B C37B 114.5(12) . .
C39B C38B C37B 108.0 . .
C40B C39B C38B 108.0 . .
C40B C39B C55B 121.5(11) . .
C38B C39B C55B 117.7(10) . .
C39B C40B C36B 108.0 . .
C39B C40B C43B 117.8(15) . .
C36B C40B C43B 120.9(14) . .
C45B C41B C42B 108.0 . .
C45B C41B C4B 120.5(11) . .
C42B C41B C4B 117.2(12) . .
C43B C42B C41B 108.0 . .
C43B C42B C34B 117.4(14) . .
C41B C42B C34B 124.1(14) . .
C42B C43B C44B 108.0 . .
C42B C43B C40B 121.4(15) . .
C44B C43B C40B 119.9(16) . .
C45B C44B C43B 108.0 . .
C45B C44B C54B 117.6(13) . .
C43B C44B C54B 122.8(15) . .
C41B C45B C44B 108.0 . .
C41B C45B C58B 118.9(11) . .
C44B C45B C58B 117.4(11) . .
C38B C46B C47B 124.1(9) . .
C38B C46B C50B 117.3(9) . .
C47B C46B C50B 108.0 . .
C46B C47B C48B 108.0 . .
C46B C47B C30B 118.9(7) . .
C48B C47B C30B 121.4(7) . .
C21B C48B C49B 120.8(7) . .
C21B C48B C47B 112.7(8) . .
C49B C48B C47B 108.0 . .
C16B C49B C48B 119.0(7) . .
C16B C49B C50B 120.8(7) . .
C48B C49B C50B 108.0 . .
C51B C50B C46B 122.5(8) . .
C51B C50B C49B 118.4(8) . .
C46B C50B C49B 108.0 . .
C50B C51B C55B 118.5(9) . .
C50B C51B C52B 121.8(9) . .
C55B C51B C52B 108.0 . .
C51B C52B C53B 108.0 . .
C51B C52B C17B 118.1(9) . .
C53B C52B C17B 121.5(9) . .
C54B C53B C52B 108.0 . .
C54B C53B C59B 121.6(9) . .
C52B C53B C59B 116.1(9) . .
C55B C54B C53B 108.0 . .
C55B C54B C44B 116.0(12) . .
C53B C54B C44B 122.5(10) . .
C51B C55B C54B 108.0 . .
C51B C55B C39B 118.3(8) . .
C54B C55B C39B 121.9(10) . .
C60B C56B C57B 108.0 . .
C60B C56B C8B 118.1(7) . .
C57B C56B C8B 118.2(7) . .
C56B C57B C58B 108.0 . .
C56B C57B C3B 116.6(7) . .
C58B C57B C3B 123.1(7) . .
C59B C58B C57B 108.0 . .
C59B C58B C45B 122.9(9) . .
C57B C58B C45B 118.6(8) . .
C60B C59B C58B 108.0 . .
C60B C59B C53B 124.1(8) . .
C58B C59B C53B 117.6(9) . .
C56B C60B C59B 108.0 . .
C56B C60B C18B 120.7(7) . .
C59B C60B C18B 118.6(7) . .
C62 C61 C10B 120.4(5) . .
C62 C61 C1A 110.7(4) . .
C62 C61 H61A 109.5 . .
C10B C61 H61A 101.9 . .
C1A C61 H61A 109.5 . .
C62 C61 H61B 109.5 . .
C10B C61 H61B 106.7 . .
C1A C61 H61B 109.5 . .
H61A C61 H61B 108.1 . .
C63 C62 C67 115.6(5) . .
C63 C62 C61 121.7(5) . .
C67 C62 C61 122.7(4) . .
C64 C63 C62 124.9(5) . .
C64 C63 H63 117.6 . .
C62 C63 H63 117.6 . .
C65 C64 C63 118.0(5) . .
C65 C64 H64 121.0 . .
C63 C64 H64 121.0 . .
C64 C65 C66 122.7(6) . .
C64 C65 H65 118.6 . .
C66 C65 H65 118.6 . .
C65 C66 C67 118.3(5) . .
C65 C66 H66 120.9 . .
C67 C66 H66 120.9 . .
C62 C67 C66 120.4(5) . .
C62 C67 H67 119.8 . .
C66 C67 H67 119.8 . .
C73 C68 C69 121.5(6) . .
C73 C68 H68 119.2 . .
C69 C68 H68 119.2 . .
C70 C69 C68 119.0(6) . .
C70 C69 H69 120.5 . .
C68 C69 H69 120.5 . .
C69 C70 C71 120.2(6) . .
C69 C70 H70 119.9 . .
C71 C70 H70 119.9 . .
C70 C71 C72 119.7(6) . .
C70 C71 H71 120.1 . .
C72 C71 H71 120.1 . .
C73 C72 C71 119.8(6) . .
C73 C72 H72 120.1 . .
C71 C72 H72 120.1 . .
C68 C73 C72 119.8(6) . .
C68 C73 H73 120.1 . .
C72 C73 H73 120.1 . .
C79 C74 C75 120.9(7) . .
C79 C74 H74 119.6 . .
C75 C74 H74 119.6 . .
C76 C75 C74 119.7(6) . .
C76 C75 H75 120.2 . .
C74 C75 H75 120.2 . .
C75 C76 C77 119.5(7) . .
C75 C76 H76 120.3 . .
C77 C76 H76 120.3 . .
C78 C77 C76 120.0(7) . .
C78 C77 H77 120.0 . .
C76 C77 H77 120.0 . .
C79 C78 C77 119.9(6) . .
C79 C78 H78 120.1 . .
C77 C78 H78 120.1 . .
C74 C79 C78 120.1(7) . .
C74 C79 H79 120.0 . .
C78 C79 H79 120.0 . .
C85 C80 C81 120.3(6) . .
C85 C80 H80 119.9 . .
C81 C80 H80 119.9 . .
C82 C81 C80 119.9(5) . .
C82 C81 H81 120.0 . .
C80 C81 H81 120.0 . .
C81 C82 C83 119.9(5) . .
C81 C82 H82 120.1 . .
C83 C82 H82 120.1 . .
C82 C83 C84 119.9(6) . .
C82 C83 H83 120.0 . .
C84 C83 H83 120.0 . .
C85 C84 C83 119.8(5) . .
C85 C84 H84 120.1 . .
C83 C84 H84 120.1 . .
C84 C85 C80 120.2(5) . .
C84 C85 H85 119.9 . .
C80 C85 H85 119.9 . .
C88 C86 C87 120.0(5) . .
C88 C86 H86 120.0 . .
C87 C86 H86 120.0 . .
C88 C87 C86 119.9(5) 2_656 .
C88 C87 H87 120.1 2_656 .
C86 C87 H87 120.1 . .
C86 C88 C87 120.1(5) . 2_656
C86 C88 H88 119.9 . .
C87 C88 H88 119.9 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C5A 1.486(5) .
C1A C2A 1.486(5) .
C1A C58A 1.504(9) .
C1A C61 1.649(9) .
C2A C3A 1.486(5) .
C2A C32A 1.464(9) .
C3A C4A 1.486(5) .
C3A C26A 1.370(10) .
C4A C5A 1.486(5) .
C4A C25A 1.373(10) .
C5A C6A 1.412(10) .
C6A C7A 1.469(6) .
C6A C10A 1.469(6) .
C7A C59A 1.405(9) .
C7A C8A 1.469(6) .
C8A C9A 1.469(6) .
C8A C11A 1.404(11) .
C9A C10A 1.469(6) .
C9A C16A 1.423(15) .
C10A C21A 1.374(13) .
C11A C15A 1.454(6) .
C11A C12A 1.454(6) .
C12A C60A 1.415(9) .
C12A C13A 1.454(6) .
C13A C14A 1.454(6) .
C13A C45A 1.353(13) .
C14A C15A 1.454(6) .
C14A C50A 1.363(18) .
C15A C17A 1.424(15) .
C16A C20A 1.454(8) .
C16A C17A 1.454(8) .
C17A C18A 1.454(8) .
C18A C19A 1.454(8) .
C18A C49A 1.361(16) .
C19A C20A 1.454(8) .
C19A C54A 1.393(12) .
C20A C22A 1.435(14) .
C21A C22A 1.460(6) .
C21A C25A 1.460(6) .
C22A C23A 1.460(6) .
C23A C24A 1.460(6) .
C23A C53A 1.405(14) .
C24A C25A 1.460(6) .
C24A C27A 1.379(12) .
C26A C30A 1.450(5) .
C26A C27A 1.450(5) .
C27A C28A 1.450(5) .
C28A C29A 1.450(5) .
C28A C52A 1.365(12) .
C29A C37A 1.372(12) .
C29A C30A 1.450(5) .
C30A C33A 1.381(9) .
C31A C32A 1.512(5) .
C31A C35A 1.512(5) .
C31A C57A 1.485(9) .
C31A C31A 1.650(8) 2_776
C32A C33A 1.512(5) .
C33A C34A 1.512(5) .
C34A C35A 1.512(5) .
C34A C36A 1.351(10) .
C35A C42A 1.321(10) .
C36A C37A 1.444(6) .
C36A C40A 1.444(6) .
C37A C38A 1.444(6) .
C38A C39A 1.444(6) .
C38A C51A 1.402(14) .
C39A C40A 1.444(6) .
C39A C47A 1.420(14) .
C40A C43A 1.393(12) .
C41A C56A 1.375(9) .
C41A C45A 1.455(6) .
C41A C42A 1.455(6) .
C42A C43A 1.455(6) .
C43A C44A 1.455(6) .
C44A C45A 1.455(6) .
C44A C46A 1.383(17) .
C46A C47A 1.446(10) .
C46A C50A 1.446(10) .
C47A C48A 1.446(10) .
C48A C49A 1.446(10) .
C48A C55A 1.473(16) .
C49A C50A 1.446(10) .
C51A C55A 1.445(10) .
C51A C52A 1.445(10) .
C52A C53A 1.445(10) .
C53A C54A 1.445(10) .
C54A C55A 1.445(10) .
C56A C60A 1.394(5) .
C56A C57A 1.394(5) .
C57A C58A 1.394(5) .
C58A C59A 1.394(5) .
C59A C60A 1.394(5) .
C1B C13B 1.354(11) .
C1B C5B 1.466(7) .
C1B C2B 1.466(7) .
C2B C3B 1.466(7) .
C2B C9B 1.360(12) .
C3B C4B 1.466(7) .
C3B C57B 1.433(15) .
C4B C5B 1.466(7) .
C4B C41B 1.426(16) .
C5B C33B 1.390(14) .
C6B C7B 1.483(7) .
C6B C10B 1.483(7) .
C6B C23B 1.428(11) .
C7B C8B 1.483(7) .
C7B C19B 1.399(12) .
C8B C9B 1.483(7) .
C8B C56B 1.382(12) .
C9B C10B 1.483(7) .
C10B C12B 1.545(11) .
C10B C61 1.650(11) .
C11B C12B 1.372(6) .
C11B C15B 1.372(6) .
C11B C24B 1.484(11) .
C12B C13B 1.372(6) .
C13B C14B 1.372(6) .
C14B C32B 1.376(11) .
C14B C15B 1.372(6) .
C15B C27B 1.380(11) .
C16B C49B 1.418(13) .
C16B C17B 1.412(6) .
C16B C20B 1.412(6) .
C17B C18B 1.412(6) .
C17B C52B 1.416(14) .
C18B C19B 1.412(6) .
C18B C60B 1.409(12) .
C19B C20B 1.412(6) .
C20B C22B 1.346(11) .
C21B C48B 1.312(12) .
C21B C25B 1.553(5) .
C21B C22B 1.553(5) .
C22B C23B 1.553(5) .
C23B C24B 1.553(5) .
C24B C25B 1.553(5) .
C24B C24B 1.645(10) 2_776
C25B C26B 1.290(12) .
C26B C27B 1.438(7) .
C26B C30B 1.438(7) .
C27B C28B 1.438(7) .
C28B C31B 1.361(16) .
C28B C29B 1.438(7) .
C29B C37B 1.370(15) .
C29B C30B 1.438(7) .
C30B C47B 1.402(14) .
C31B C35B 1.457(7) .
C31B C32B 1.457(7) .
C32B C33B 1.457(7) .
C33B C34B 1.457(7) .
C34B C35B 1.457(7) .
C34B C42B 1.327(18) .
C35B C36B 1.443(17) .
C36B C37B 1.413(9) .
C36B C40B 1.413(9) .
C37B C38B 1.413(9) .
C38B C46B 1.330(15) .
C38B C39B 1.413(9) .
C39B C40B 1.413(9) .
C39B C55B 1.438(18) .
C40B C43B 1.437(15) .
C41B C45B 1.482(9) .
C41B C42B 1.482(9) .
C42B C43B 1.482(9) .
C43B C44B 1.482(9) .
C44B C45B 1.482(9) .
C44B C54B 1.390(18) .
C45B C58B 1.455(17) .
C46B C47B 1.431(7) .
C46B C50B 1.431(7) .
C47B C48B 1.431(7) .
C48B C49B 1.431(7) .
C49B C50B 1.431(7) .
C50B C51B 1.394(15) .
C51B C55B 1.466(11) .
C51B C52B 1.466(11) .
C52B C53B 1.466(11) .
C53B C54B 1.466(11) .
C53B C59B 1.358(17) .
C54B C55B 1.466(11) .
C56B C60B 1.448(8) .
C56B C57B 1.448(8) .
C57B C58B 1.448(8) .
C58B C59B 1.448(8) .
C59B C60B 1.448(8) .
C61 C62 1.481(7) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.385(6) .
C62 C67 1.402(7) .
C63 C64 1.353(8) .
C63 H63 0.9500 .
C64 C65 1.337(8) .
C64 H64 0.9500 .
C65 C66 1.375(8) .
C65 H65 0.9500 .
C66 C67 1.412(8) .
C66 H66 0.9500 .
C67 H67 0.9500 .
C68 C73 1.356(8) .
C68 C69 1.366(8) .
C68 H68 0.9500 .
C69 C70 1.374(8) .
C69 H69 0.9500 .
C70 C71 1.371(9) .
C70 H70 0.9500 .
C71 C72 1.384(9) .
C71 H71 0.9500 .
C72 C73 1.363(9) .
C72 H72 0.9500 .
C73 H73 0.9500 .
C74 C79 1.342(8) .
C74 C75 1.374(9) .
C74 H74 0.9500 .
C75 C76 1.365(10) .
C75 H75 0.9500 .
C76 C77 1.373(10) .
C76 H76 0.9500 .
C77 C78 1.372(10) .
C77 H77 0.9500 .
C78 C79 1.364(9) .
C78 H78 0.9500 .
C79 H79 0.9500 .
C80 C85 1.368(7) .
C80 C81 1.373(7) .
C80 H80 0.9500 .
C81 C82 1.378(8) .
C81 H81 0.9500 .
C82 C83 1.367(8) .
C82 H82 0.9500 .
C83 C84 1.389(8) .
C83 H83 0.9500 .
C84 C85 1.367(8) .
C84 H84 0.9500 .
C85 H85 0.9500 .
C86 C88 1.358(7) .
C86 C87 1.382(8) .
C86 H86 0.9500 .
C87 C88 1.367(7) 2_656
C87 H87 0.9500 .
C88 C87 1.367(7) 2_656
C88 H88 0.9500 .
