#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/55/4025519.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_4025519
loop_
_publ_author_name
'Ken Kokubo'
'Riyah S. Arastoo'
'Takumi Oshima'
'Chun-Chih Wang'
'Yuan Gao'
'Hsing-Lin Wang'
'Hao Geng'
'Long Y. Chiang'
_publ_section_title
;
 Synthesis and Regiochemistry of [60]Fullerenyl 2-Methylmalonate
 Bisadducts and their Facile Electron-Accepting Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4574
_journal_page_last               4583
_journal_paper_doi               10.1021/jo1007674
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C76 H26 O8, C6 H12'
_chemical_formula_sum            'C82 H38 O8'
_chemical_formula_weight         1151.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9750(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0742(3)
_cell_length_b                   20.5227(4)
_cell_length_c                   16.5372(3)
_cell_measurement_reflns_used    51655
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.69
_cell_measurement_theta_min      3.05
_cell_volume                     4918.43(16)
_computing_cell_refinement       'Rigaku/RAPID Diffractometer Control'
_computing_data_collection       'Rigaku/RAPID Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_molecular_graphics    'Ortep-3 (Louis J. Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 and modified'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1999)'
_computing_structure_solution    'PATTY (Bueskens, et al., 1994)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_detector       'imaging plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55570
_diffrn_reflns_theta_full        71.68
_diffrn_reflns_theta_max         71.68
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1999). Abscor - Empirical Absorption Correction based on
Fourier Series Approximation. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         9243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²+11.2122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                8527
_reflns_number_total             9243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo1007674_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     '-p 2yab'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4025519
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x-1/2, y-1/2, -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
O71 O 0.72433(15) 0.84286(10) 0.52474(12) 0.0288(5) Uani 1 1 d . A .
O72 O 0.66458(13) 0.78596(8) 0.25463(11) 0.0200(4) Uani 1 1 d . A .
O73 O 0.60444(13) 0.84196(9) 0.40844(11) 0.0231(4) Uani 1 1 d . A .
O74 O 0.72203(13) 0.72594(8) 0.37091(11) 0.0193(4) Uani 1 1 d . A .
O81 O 0.84589(13) 0.79202(9) 0.23685(11) 0.0204(4) Uani 1 1 d . . .
O82 O 0.77934(16) 0.85490(10) -0.03073(12) 0.0326(5) Uani 1 1 d . . .
O83 O 0.78809(13) 0.73284(8) 0.12018(11) 0.0191(4) Uani 1 1 d . . .
O84 O 0.90024(14) 0.85476(10) 0.08515(12) 0.0274(4) Uani 1 1 d . . .
C1 C 0.74818(17) 0.90686(11) 0.34135(15) 0.0148(5) Uani 1 1 d . . .
C2 C 0.83326(17) 0.92427(11) 0.31180(15) 0.0160(5) Uani 1 1 d . A .
C3 C 0.83463(18) 0.92613(11) 0.22926(16) 0.0168(5) Uani 1 1 d . . .
C4 C 0.75129(18) 0.91107(11) 0.15484(15) 0.0165(5) Uani 1 1 d . A .
C5 C 0.66522(18) 0.92255(11) 0.18523(15) 0.0166(5) Uani 1 1 d . . .
C6 C 0.66382(17) 0.92049(11) 0.26768(15) 0.0159(5) Uani 1 1 d . A .
C7A C 0.7453(2) 0.96117(12) 0.40602(16) 0.0244(6) Uani 0.50 1 d P A 1
C8A C 0.8463(6) 0.9895(3) 0.4320(4) 0.0142(11) Uani 0.50 1 d P A 1
C9A C 0.89952(19) 0.96705(13) 0.36628(18) 0.0252(6) Uani 0.50 1 d P A 1
C10A C 0.9582(4) 1.0093(3) 0.3518(4) 0.0187(11) Uani 0.50 1 d P A 1
C11A C 0.9597(4) 1.0119(3) 0.2655(5) 0.0187(12) Uani 0.50 1 d P A 1
C12A C 0.90203(18) 0.97067(13) 0.21284(18) 0.0219(6) Uani 0.50 1 d P A 1
C13A C 0.8537(6) 0.9982(3) 0.1246(5) 0.0161(15) Uani 0.50 1 d P A 1
C14A C 0.7494(3) 0.96822(13) 0.09303(18) 0.0355(8) Uani 0.50 1 d P A 1
C15A C 0.6910(5) 1.0062(3) 0.0541(3) 0.0177(11) Uani 0.50 1 d P A 1
C16A C 0.6017(5) 1.0031(3) 0.0734(4) 0.0161(13) Uani 0.50 1 d P A 1
C17A C 0.59505(17) 0.96409(12) 0.13273(16) 0.0189(5) Uani 0.50 1 d P A 1
C18A C 0.5415(4) 0.9849(3) 0.1944(5) 0.0160(12) Uani 0.50 1 d P A 1
C19A C 0.59239(19) 0.96062(13) 0.2859(2) 0.0270(7) Uani 0.50 1 d P A 1
C20A C 0.5937(5) 0.9953(3) 0.3462(4) 0.0166(12) Uani 0.50 1 d P A 1
C21A C 0.6819(5) 0.9971(3) 0.4141(4) 0.0172(14) Uani 0.50 1 d P A 1
C22A C 0.6924(8) 1.0624(4) 0.4474(7) 0.022(2) Uani 0.50 1 d P A 1
C23A C 0.7802(12) 1.0886(5) 0.4736(9) 0.021(2) Uani 0.50 1 d P A 1
C24A C 0.8588(4) 1.0523(3) 0.4656(3) 0.0198(11) Uani 0.50 1 d P A 1
C25A C 0.9201(6) 1.0955(4) 0.4420(6) 0.0205(17) Uani 0.50 1 d P A 1
C26A C 0.9720(5) 1.0753(4) 0.3861(4) 0.0242(17) Uiso 0.50 1 d P A 1
C27A C 0.9803(4) 1.1183(3) 0.3190(4) 0.0254(12) Uani 0.50 1 d P A 1
C28A C 0.9750(5) 1.0794(4) 0.2447(5) 0.027(2) Uiso 0.50 1 d P A 1
C29A C 0.9311(7) 1.1040(4) 0.1668(6) 0.028(2) Uani 0.50 1 d P A 1
C30A C 0.8692(4) 1.0627(3) 0.1043(4) 0.0223(12) Uani 0.50 1 d P A 1
C31A C 0.7938(7) 1.1008(4) 0.0587(6) 0.021(2) Uani 0.50 1 d P A 1
C32A C 0.7038(11) 1.0735(4) 0.0343(8) 0.023(2) Uani 0.50 1 d P A 1
C33A C 0.6246(4) 1.1109(3) 0.0405(3) 0.0212(11) Uani 0.50 1 d P A 1
C34A C 0.5619(7) 1.0681(4) 0.0644(6) 0.0196(17) Uani 0.50 1 d P A 1
C35A C 0.5136(8) 1.0883(4) 0.1213(7) 0.022(3) Uiso 0.50 1 d P A 1
C36A C 0.5028(3) 1.0467(3) 0.1863(3) 0.0194(11) Uani 0.50 1 d P A 1
C37A C 0.5075(14) 1.0846(7) 0.2577(14) 0.018(3) Uani 0.50 1 d P A 1
C38A C 0.5541(6) 1.0606(4) 0.3394(5) 0.0195(17) Uani 0.50 1 d P A 1
C39A C 0.6154(4) 1.1015(3) 0.4019(4) 0.0212(12) Uani 0.50 1 d P A 1
C40A C 0.6290(7) 1.1654(4) 0.3834(6) 0.0212(19) Uani 0.50 1 d P A 1
C41A C 0.7189(5) 1.1946(4) 0.4091(5) 0.017(2) Uiso 0.50 1 d P A 1
C42A C 0.7954(6) 1.1570(3) 0.4528(4) 0.0247(13) Uani 0.50 1 d P A 1
C43A C 0.8815(7) 1.1624(5) 0.4324(6) 0.027(2) Uani 0.50 1 d P A 1
C44A C 0.8916(2) 1.20116(13) 0.37403(19) 0.0271(6) Uani 0.50 1 d P A 1
C45A C 0.9422(5) 1.1808(3) 0.3109(6) 0.0235(13) Uani 0.50 1 d P A 1
C46A C 0.8926(2) 1.20493(14) 0.2170(2) 0.0364(8) Uani 0.50 1 d P A 1
C47A C 0.8903(6) 1.1691(3) 0.1569(5) 0.0270(15) Uani 0.50 1 d P A 1
C48A C 0.8043(6) 1.1677(4) 0.0900(5) 0.0246(17) Uani 0.50 1 d P A 1
C49A C 0.7390(2) 1.20261(13) 0.09894(18) 0.0302(7) Uani 0.50 1 d P A 1
C50A C 0.6377(7) 1.1743(3) 0.0714(4) 0.0208(14) Uani 0.50 1 d P A 1
C51A C 0.5870(7) 1.1973(6) 0.1277(6) 0.017(3) Uiso 0.50 1 d P A 1
C52A C 0.5258(4) 1.1552(3) 0.1534(5) 0.0231(12) Uani 0.50 1 d P A 1
C53A C 0.5236(4) 1.1523(3) 0.2406(5) 0.0252(14) Uani 0.50 1 d P A 1
C54A C 0.5803(2) 1.19426(13) 0.2929(2) 0.0291(7) Uani 0.50 1 d P A 1
C7B C 0.7453(2) 0.96117(12) 0.40602(16) 0.0244(6) Uani 0.50 1 d P A 2
C8B C 0.8058(5) 1.0005(3) 0.4471(4) 0.0186(12) Uani 0.50 1 d P A 2
C9B C 0.8938(5) 1.0032(3) 0.4254(3) 0.0177(11) Uani 0.50 1 d P A 2
C10B C 0.89952(19) 0.96705(13) 0.36628(18) 0.0252(6) Uani 0.50 1 d P A 2
C11B C 0.9511(4) 0.9937(3) 0.3016(5) 0.0175(12) Uani 0.50 1 d P A 2
C12B C 0.90203(18) 0.97067(13) 0.21284(18) 0.0219(6) Uani 0.50 1 d P A 2
C13B C 0.8935(5) 1.0084(4) 0.1499(5) 0.0189(16) Uani 0.50 1 d P A 2
C14B C 0.8046(5) 1.0078(3) 0.0837(4) 0.0181(12) Uani 0.50 1 d P A 2
C15B C 0.7494(3) 0.96822(13) 0.09303(18) 0.0355(8) Uani 0.50 1 d P A 2
C16B C 0.6417(6) 0.9921(3) 0.0688(4) 0.0143(12) Uani 0.50 1 d P A 2
C17B C 0.59505(17) 0.96409(12) 0.13273(16) 0.0189(5) Uani 0.50 1 d P A 2
C18B C 0.5321(4) 1.0024(3) 0.1533(5) 0.0185(12) Uani 0.50 1 d P A 2
C19B C 0.5324(4) 1.0012(3) 0.2405(4) 0.0195(11) Uani 0.50 1 d P A 2
C20B C 0.59239(19) 0.96062(13) 0.2859(2) 0.0270(7) Uani 0.50 1 d P A 2
C21B C 0.6424(6) 0.9870(3) 0.3788(5) 0.0146(13) Uani 0.50 1 d P A 2
C22B C 0.6220(4) 1.0485(3) 0.4028(4) 0.0232(12) Uani 0.50 1 d P A 2
C23B C 0.6975(9) 1.0888(4) 0.4503(7) 0.024(2) Uani 0.50 1 d P A 2
C24B C 0.7876(13) 1.0662(5) 0.4707(9) 0.025(3) Uani 0.50 1 d P A 2
C25B C 0.8625(5) 1.1078(3) 0.4639(3) 0.0242(13) Uani 0.50 1 d P A 2
C26B C 0.9311(7) 1.0704(4) 0.4351(6) 0.026(2) Uani 0.50 1 d P A 2
C27B C 0.9718(4) 1.0957(4) 0.3799(4) 0.0221(16) Uiso 0.50 1 d P A 2
C28B C 0.9843(4) 1.0571(3) 0.3121(4) 0.0224(11) Uani 0.50 1 d P A 2
C29B C 0.9710(5) 1.0980(4) 0.2395(4) 0.0200(17) Uiso 0.50 1 d P A 2
C30B C 0.9258(6) 1.0757(4) 0.1585(5) 0.0204(16) Uani 0.50 1 d P A 2
C31B C 0.8613(4) 1.1152(3) 0.1004(4) 0.0201(11) Uani 0.50 1 d P A 2
C32B C 0.7849(8) 1.0744(4) 0.0529(6) 0.0210(19) Uani 0.50 1 d P A 2
C33B C 0.6968(10) 1.0975(4) 0.0307(8) 0.021(2) Uani 0.50 1 d P A 2
C34B C 0.6220(4) 1.0556(3) 0.0390(3) 0.0190(11) Uani 0.50 1 d P A 2
C35B C 0.5561(8) 1.0950(4) 0.0679(6) 0.024(2) Uani 0.50 1 d P A 2
C36B C 0.5115(5) 1.0691(6) 0.1226(6) 0.0244(19) Uani 0.50 1 d P A 2
C37B C 0.5006(4) 1.1079(3) 0.1925(4) 0.0221(12) Uani 0.50 1 d P A 2
C38B C 0.5147(15) 1.0664(8) 0.2676(16) 0.023(3) Uani 0.50 1 d P A 2
C39B C 0.5579(6) 1.0895(4) 0.3453(6) 0.0248(19) Uani 0.50 1 d P A 2
C40B C 0.5911(6) 1.1564(4) 0.3560(6) 0.0234(18) Uani 0.50 1 d P A 2
C41B C 0.6767(6) 1.1562(3) 0.4210(4) 0.0240(14) Uani 0.50 1 d P A 2
C42B C 0.7507(7) 1.1961(3) 0.4128(4) 0.0201(15) Uani 0.50 1 d P A 2
C43B C 0.8432(8) 1.1715(5) 0.4381(6) 0.028(2) Uani 0.50 1 d P A 2
C44B C 0.8916(2) 1.20116(13) 0.37403(19) 0.0271(6) Uani 0.50 1 d P A 2
C45B C 0.9528(4) 1.1629(3) 0.3508(5) 0.0234(14) Uani 0.50 1 d P A 2
C46B C 0.9518(4) 1.1644(3) 0.2628(5) 0.0242(12) Uani 0.50 1 d P A 2
C47B C 0.8926(2) 1.20493(14) 0.2170(2) 0.0364(8) Uani 0.50 1 d P A 2
C48B C 0.8424(7) 1.1777(3) 0.1228(6) 0.0210(16) Uani 0.50 1 d P A 2
C49B C 0.7390(2) 1.20261(13) 0.09894(18) 0.0302(7) Uani 0.50 1 d P A 2
C50B C 0.6762(5) 1.1636(3) 0.0553(4) 0.0214(14) Uani 0.50 1 d P A 2
C51B C 0.5899(6) 1.1614(3) 0.0772(4) 0.0220(13) Uani 0.50 1 d P A 2
C52B C 0.5769(7) 1.1992(4) 0.1449(6) 0.021(2) Uani 0.50 1 d P A 2
C53B C 0.5320(4) 1.1718(3) 0.2021(6) 0.0225(13) Uani 0.50 1 d P A 2
C54B C 0.5803(2) 1.19426(13) 0.2929(2) 0.0291(7) Uani 0.50 1 d P A 2
C55 C 0.7339(2) 1.23771(12) 0.34151(17) 0.0253(6) Uani 1 1 d . . .
C56 C 0.8189(2) 1.24088(12) 0.32099(18) 0.0267(6) Uani 1 1 d . A .
C57 C 0.8203(2) 1.24318(12) 0.23553(18) 0.0253(6) Uani 1 1 d . . .
C58 C 0.7356(2) 1.24197(12) 0.17063(17) 0.0232(6) Uani 1 1 d . A .
C59 C 0.6502(2) 1.23952(12) 0.19072(17) 0.0236(6) Uani 1 1 d . . .
C60 C 0.6491(2) 1.23705(12) 0.27671(17) 0.0243(6) Uani 1 1 d . A .
C71 C 0.75247(18) 0.83795(11) 0.38641(15) 0.0159(5) Uani 1 1 d . A .
C72 C 0.85228(18) 0.82231(13) 0.43555(17) 0.0215(6) Uani 1 1 d . . .
H72A H 0.8778 0.8587 0.4732 0.032 Uiso 1 1 calc R A .
H72B H 0.8894 0.8156 0.3961 0.032 Uiso 1 1 calc R . .
H72C H 0.8533 0.7827 0.4688 0.032 Uiso 1 1 calc R . .
C73 C 0.6942(2) 0.84121(12) 0.44961(16) 0.0204(5) Uani 1 1 d . . .
C74 C 0.70834(17) 0.78200(11) 0.32695(16) 0.0156(5) Uani 1 1 d . . .
C75 C 0.5402(2) 0.84506(17) 0.46026(19) 0.0344(7) Uani 1 1 d . . .
H75A H 0.5483 0.8863 0.4925 0.041 Uiso 1 1 calc R A .
H75B H 0.5508 0.8082 0.5004 0.041 Uiso 1 1 calc R . .
C76 C 0.4457(2) 0.84140(16) 0.4012(2) 0.0355(7) Uani 1 1 d . A .
H76A H 0.3998 0.8442 0.4330 0.053 Uiso 1 1 calc R . .
H76B H 0.4384 0.8000 0.3705 0.053 Uiso 1 1 calc R . .
H76C H 0.4368 0.8776 0.3611 0.053 Uiso 1 1 calc R . .
C77 C 0.67612(19) 0.66850(12) 0.32631(17) 0.0227(6) Uani 1 1 d . . .
H77A H 0.7074 0.6288 0.3543 0.027 Uiso 1 1 calc R A .
H77B H 0.6815 0.6690 0.2680 0.027 Uiso 1 1 calc R . .
C78 C 0.5756(2) 0.66609(14) 0.32423(18) 0.0284(6) Uani 1 1 d . A .
H78A H 0.5483 0.6255 0.2974 0.043 Uiso 1 1 calc R . .
H78B H 0.5433 0.7033 0.2922 0.043 Uiso 1 1 calc R . .
H78C H 0.5699 0.6679 0.3818 0.043 Uiso 1 1 calc R . .
C81 C 0.75245(18) 0.84393(12) 0.10707(15) 0.0168(5) Uani 1 1 d . . .
C82 C 0.65408(19) 0.82483(13) 0.05752(17) 0.0227(6) Uani 1 1 d . A .
H82A H 0.6178 0.8147 0.0968 0.034 Uiso 1 1 calc R . .
H82B H 0.6564 0.7865 0.0228 0.034 Uiso 1 1 calc R . .
H82C H 0.6252 0.8611 0.0213 0.034 Uiso 1 1 calc R . .
C83 C 0.80044(17) 0.78836(12) 0.16488(16) 0.0157(5) Uani 1 1 d . A .
C84 C 0.8103(2) 0.85206(12) 0.04423(17) 0.0232(6) Uani 1 1 d . A .
C85 C 0.83722(19) 0.67601(12) 0.16344(17) 0.0219(6) Uani 1 1 d . . .
H85A H 0.8088 0.6360 0.1341 0.026 Uiso 1 1 calc R . .
H85B H 0.8312 0.6746 0.2215 0.026 Uiso 1 1 calc R . .
C86 C 0.9382(2) 0.67766(14) 0.16632(19) 0.0287(6) Uani 1 1 d . . .
H86A H 0.9676 0.6368 0.1903 0.043 Uiso 1 1 calc R . .
H86B H 0.9682 0.7143 0.2013 0.043 Uiso 1 1 calc R . .
H86C H 0.9443 0.6830 0.1092 0.043 Uiso 1 1 calc R . .
C87 C 0.9635(2) 0.8617(2) 0.0325(2) 0.0426(8) Uani 1 1 d . . .
H87A H 0.9528 0.9036 0.0018 0.051 Uiso 1 1 calc R . .
H87B H 0.9542 0.8258 -0.0090 0.051 Uiso 1 1 calc R . .
C88 C 1.0592(3) 0.8594(2) 0.0908(2) 0.0578(11) Uani 1 1 d . . .
H88A H 1.1042 0.8602 0.0580 0.087 Uiso 1 1 calc R . .
H88B H 1.0669 0.8192 0.1242 0.087 Uiso 1 1 calc R . .
H88C H 1.0689 0.8971 0.1285 0.087 Uiso 1 1 calc R . .
C91 C 0.7699(2) 0.96647(15) 0.6534(2) 0.0360(7) Uani 1 1 d . . .
H91A H 0.7563 0.9503 0.5948 0.043 Uiso 1 1 calc R . .
H91B H 0.8225 0.9972 0.6630 0.043 Uiso 1 1 calc R . .
C92 C 0.6865(2) 1.00131(17) 0.6660(2) 0.0400(8) Uani 1 1 d . . .
H92A H 0.6327 0.9716 0.6514 0.048 Uiso 1 1 calc R . .
H92B H 0.6721 1.0395 0.6280 0.048 Uiso 1 1 calc R . .
C93 C 0.7039(2) 1.02391(16) 0.7572(2) 0.0401(8) Uani 1 1 d . . .
H93A H 0.7514 1.0586 0.7687 0.048 Uiso 1 1 calc R . .
H93B H 0.6463 1.0429 0.7647 0.048 Uiso 1 1 calc R . .
C94 C 0.7355(2) 0.96932(19) 0.8204(2) 0.0425(8) Uani 1 1 d . . .
H94A H 0.6840 0.9385 0.8163 0.051 Uiso 1 1 calc R . .
H94B H 0.7534 0.9876 0.8780 0.051 Uiso 1 1 calc R . .
C95 C 0.8176(2) 0.93295(17) 0.8043(2) 0.0387(8) Uani 1 1 d . . .
H95A H 0.8720 0.9621 0.8164 0.046 Uiso 1 1 calc R . .
H95B H 0.8331 0.8949 0.8424 0.046 Uiso 1 1 calc R . .
C96 C 0.7954(2) 0.91005(15) 0.7137(2) 0.0350(7) Uani 1 1 d . . .
H96A H 0.8495 0.8872 0.7044 0.042 Uiso 1 1 calc R . .
H96B H 0.7434 0.8788 0.7027 0.042 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C73 O73 C75 116.3(2) . . ?
C74 O74 C77 115.87(19) . . ?
C83 O83 C85 115.69(19) . . ?
C84 O84 C87 115.9(2) . . ?
C6 C1 C2 106.80(19) . . ?
C6 C1 C7A 104.1(2) . . ?
C2 C1 C7A 103.7(2) . . ?
C6 C1 C71 117.0(2) . . ?
C2 C1 C71 115.2(2) . . ?
C7A C1 C71 108.68(19) . . ?
C3 C2 C9A 114.0(2) . . ?
C3 C2 C1 124.5(2) . . ?
C9A C2 C1 116.0(2) . . ?
C2 C3 C12A 114.1(2) . . ?
C2 C3 C4 124.1(2) . . ?
C12A C3 C4 116.1(2) . . ?
C3 C4 C5 106.69(19) . . ?
C3 C4 C14A 103.9(2) . . ?
C5 C4 C14A 103.7(2) . . ?
C3 C4 C81 117.1(2) . . ?
C5 C4 C81 115.0(2) . . ?
C14A C4 C81 109.18(19) . . ?
C6 C5 C17A 114.0(2) . . ?
C6 C5 C4 124.6(2) . . ?
C17A C5 C4 116.0(2) . . ?
C5 C6 C19A 113.9(2) . . ?
C5 C6 C1 124.2(2) . . ?
C19A C6 C1 116.2(2) . . ?
C21A C7A C1 131.9(4) . . ?
C21A C7A C8A 117.8(5) . . ?
C1 C7A C8A 104.1(3) . . ?
C24A C8A C7A 117.6(6) . . ?
C24A C8A C9A 120.1(6) . . ?
C7A C8A C9A 109.9(4) . . ?
C10A C9A C2 132.5(4) . . ?
C10A C9A C8A 115.4(4) . . ?
C2 C9A C8A 102.1(3) . . ?
C9A C10A C11A 113.8(6) . . ?
C9A C10A C26A 125.1(6) . . ?
C11A C10A C26A 108.2(5) . . ?
C12A C11A C10A 115.9(6) . . ?
C12A C11A C28A 124.0(6) . . ?
C10A C11A C28A 108.5(5) . . ?
C11A C12A C3 129.6(4) . . ?
C11A C12A C13A 115.7(5) . . ?
C3 C12A C13A 103.6(4) . . ?
C30A C13A C12A 120.3(7) . . ?
C30A C13A C14A 119.2(7) . . ?
C12A C13A C14A 109.0(4) . . ?
C15A C14A C4 135.4(5) . . ?
C15A C14A C13A 114.8(5) . . ?
C4 C14A C13A 103.4(4) . . ?
C14A C15A C32A 127.6(8) . . ?
C14A C15A C16A 115.4(5) . . ?
C32A C15A C16A 106.1(8) . . ?
C17A C16A C34A 122.1(7) . . ?
C17A C16A C15A 117.4(5) . . ?
C34A C16A C15A 108.3(7) . . ?
C16A C17A C5 128.6(4) . . ?
C16A C17A C18A 120.0(4) . . ?
C5 C17A C18A 101.4(3) . . ?
C36A C18A C17A 118.6(6) . . ?
C36A C18A C19A 117.5(6) . . ?
C17A C18A C19A 110.2(4) . . ?
C20A C19A C6 130.9(5) . . ?
C20A C19A C18A 119.6(5) . . ?
C6 C19A C18A 99.9(3) . . ?
C19A C20A C38A 123.9(7) . . ?
C19A C20A C21A 116.1(6) . . ?
C38A C20A C21A 107.3(6) . . ?
C7A C21A C22A 125.9(8) . . ?
C7A C21A C20A 117.3(6) . . ?
C22A C21A C20A 107.0(7) . . ?
C23A C22A C39A 120.7(9) . . ?
C23A C22A C21A 118.4(10) . . ?
C39A C22A C21A 109.3(8) . . ?
C22A C23A C24A 120.8(9) . . ?
C22A C23A C42A 119.5(12) . . ?
C24A C23A C42A 106.6(11) . . ?
C8A C24A C25A 119.9(6) . . ?
C8A C24A C23A 119.4(7) . . ?
C25A C24A C23A 108.6(7) . . ?
C24A C25A C26A 120.9(8) . . ?
C24A C25A C43A 110.1(7) . . ?
C26A C25A C43A 118.0(8) . . ?
C25A C26A C27A 119.7(7) . . ?
C25A C26A C10A 118.5(7) . . ?
C27A C26A C10A 107.5(5) . . ?
C45A C27A C28A 120.0(7) . . ?
C45A C27A C26A 120.9(7) . . ?
C28A C27A C26A 108.4(6) . . ?
C29A C28A C27A 119.4(8) . . ?
C29A C28A C11A 120.3(7) . . ?
C27A C28A C11A 107.3(6) . . ?
C28A C29A C30A 120.0(7) . . ?
C28A C29A C47A 121.5(8) . . ?
C30A C29A C47A 106.6(8) . . ?
C13A C30A C31A 119.2(7) . . ?
C13A C30A C29A 119.7(7) . . ?
C31A C30A C29A 108.7(6) . . ?
C30A C31A C32A 119.9(8) . . ?
C30A C31A C48A 109.7(8) . . ?
C32A C31A C48A 118.3(9) . . ?
C31A C32A C15A 119.3(11) . . ?
C31A C32A C33A 120.9(8) . . ?
C15A C32A C33A 109.2(10) . . ?
C50A C33A C34A 120.8(7) . . ?
C50A C33A C32A 119.1(8) . . ?
C34A C33A C32A 108.4(6) . . ?
C35A C34A C33A 120.8(7) . . ?
C35A C34A C16A 118.6(8) . . ?
C33A C34A C16A 108.0(7) . . ?
C34A C35A C36A 121.4(8) . . ?
C34A C35A C52A 118.9(8) . . ?
C36A C35A C52A 108.6(8) . . ?
C18A C36A C37A 120.4(7) . . ?
C18A C36A C35A 119.4(7) . . ?
C37A C36A C35A 108.4(8) . . ?
C36A C37A C38A 120.2(11) . . ?
C36A C37A C53A 109.9(14) . . ?
C38A C37A C53A 116.8(16) . . ?
C37A C38A C39A 121.7(10) . . ?
C37A C38A C20A 118.4(10) . . ?
C39A C38A C20A 108.1(7) . . ?
C40A C39A C22A 120.0(7) . . ?
C40A C39A C38A 119.9(7) . . ?
C22A C39A C38A 108.3(6) . . ?
C39A C40A C41A 121.2(9) . . ?
C39A C40A C54A 120.4(7) . . ?
C41A C40A C54A 106.1(6) . . ?
C42A C41A C40A 119.8(8) . . ?
C42A C41A C55 115.9(6) . . ?
C40A C41A C55 110.6(7) . . ?
C41A C42A C43A 120.2(7) . . ?
C41A C42A C23A 118.8(9) . . ?
C43A C42A C23A 109.7(9) . . ?
C44A C43A C42A 121.7(8) . . ?
C44A C43A C25A 121.8(8) . . ?
C42A C43A C25A 104.9(8) . . ?
C43A C44A C56 124.9(5) . . ?
C43A C44A C45A 122.2(6) . . ?
C56 C44A C45A 100.3(4) . . ?
C27A C45A C44A 117.4(7) . . ?
C27A C45A C46A 116.4(6) . . ?
C44A C45A C46A 113.2(5) . . ?
C47A C46A C57 130.0(5) . . ?
C47A C46A C45A 120.0(5) . . ?
C57 C46A C45A 98.0(4) . . ?
C46A C47A C48A 116.6(7) . . ?
C46A C47A C29A 122.7(8) . . ?
C48A C47A C29A 109.0(7) . . ?
C49A C48A C47A 117.5(7) . . ?
C49A C48A C31A 124.4(8) . . ?
C47A C48A C31A 106.0(7) . . ?
C48A C49A C58 128.3(5) . . ?
C48A C49A C50A 118.8(5) . . ?
C58 C49A C50A 101.0(4) . . ?
C33A C50A C51A 119.9(9) . . ?
C33A C50A C49A 118.5(7) . . ?
C51A C50A C49A 109.7(6) . . ?
C52A C51A C50A 120.1(10) . . ?
C52A C51A C59 119.6(7) . . ?
C50A C51A C59 107.0(7) . . ?
C51A C52A C53A 121.2(7) . . ?
C51A C52A C35A 119.5(8) . . ?
C53A C52A C35A 106.7(6) . . ?
C54A C53A C37A 126.6(11) . . ?
C54A C53A C52A 115.4(6) . . ?
C37A C53A C52A 106.4(11) . . ?
C53A C54A C60 129.3(4) . . ?
C53A C54A C40A 114.5(5) . . ?
C60 C54A C40A 103.5(4) . . ?
C24B C8B C9B 106.4(9) . . ?
C8B C9B C26B 110.5(6) . . ?
C30B C13B C14B 106.8(7) . . ?
C32B C14B C13B 107.9(7) . . ?
C19B C18B C36B 107.8(5) . . ?
C18B C19B C38B 109.9(10) . . ?
C21B C22B C39B 120.6(7) . . ?
C21B C22B C23B 118.1(7) . . ?
C39B C22B C23B 108.1(6) . . ?
C24B C23B C22B 120.8(8) . . ?
C24B C23B C41B 120.1(11) . . ?
C22B C23B C41B 107.1(9) . . ?
C23B C24B C25B 121.2(9) . . ?
C23B C24B C8B 119.4(13) . . ?
C25B C24B C8B 108.5(11) . . ?
C43B C25B C24B 118.7(8) . . ?
C43B C25B C26B 120.1(7) . . ?
C24B C25B C26B 110.7(7) . . ?
C27B C26B C25B 121.0(8) . . ?
C27B C26B C9B 121.4(8) . . ?
C25B C26B C9B 103.9(8) . . ?
C26B C27B C28B 120.3(7) . . ?
C26B C27B C45B 120.4(7) . . ?
C28B C27B C45B 108.7(6) . . ?
C11B C28B C27B 119.8(6) . . ?
C11B C28B C29B 118.8(6) . . ?
C27B C28B C29B 108.3(6) . . ?
C30B C29B C28B 121.9(7) . . ?
C30B C29B C46B 118.4(7) . . ?
C28B C29B C46B 108.5(6) . . ?
C29B C30B C31B 121.5(7) . . ?
C29B C30B C13B 117.6(7) . . ?
C31B C30B C13B 109.1(7) . . ?
C48B C31B C30B 120.0(7) . . ?
C48B C31B C32B 118.9(7) . . ?
C30B C31B C32B 109.1(6) . . ?
C33B C32B C14B 120.7(9) . . ?
C33B C32B C31B 120.6(8) . . ?
C14B C32B C31B 107.0(8) . . ?
C32B C33B C34B 119.5(8) . . ?
C32B C33B C50B 120.7(10) . . ?
C34B C33B C50B 106.8(10) . . ?
C16B C34B C33B 119.4(7) . . ?
C16B C34B C35B 119.9(6) . . ?
C33B C34B C35B 108.7(7) . . ?
C36B C35B C51B 121.0(9) . . ?
C36B C35B C34B 120.2(8) . . ?
C51B C35B C34B 107.7(8) . . ?
C35B C36B C37B 119.7(9) . . ?
C35B C36B C18B 119.6(8) . . ?
C37B C36B C18B 107.3(7) . . ?
C53B C37B C36B 120.1(7) . . ?
C53B C37B C38B 118.9(11) . . ?
C36B C37B C38B 109.4(11) . . ?
C39B C38B C19B 122.0(12) . . ?
C39B C38B C37B 121.2(14) . . ?
C19B C38B C37B 105.6(17) . . ?
C38B C39B C22B 119.1(9) . . ?
C38B C39B C40B 120.2(10) . . ?
C22B C39B C40B 109.1(8) . . ?
C41B C40B C39B 107.2(8) . . ?
C42B C41B C40B 119.6(7) . . ?
C42B C41B C23B 118.2(8) . . ?
C40B C41B C23B 108.4(8) . . ?
C55 C42B C41B 117.4(7) . . ?
C55 C42B C43B 113.0(7) . . ?
C41B C42B C43B 119.6(7) . . ?
C25B C43B C42B 122.0(8) . . ?
C46B C45B C27B 107.3(5) . . ?
C45B C46B C29B 107.1(5) . . ?
C51B C50B C33B 108.3(7) . . ?
C52B C51B C50B 120.7(7) . . ?
C52B C51B C35B 118.5(8) . . ?
C50B C51B C35B 108.5(7) . . ?
C51B C52B C59 118.9(8) . . ?
C51B C52B C53B 120.2(8) . . ?
C59 C52B C53B 108.5(7) . . ?
C37B C53B C52B 120.4(7) . . ?
C56 C55 C42B 105.1(4) . . ?
C56 C55 C60 120.3(3) . . ?
C42B C55 C60 122.5(4) . . ?
C56 C55 C41A 122.8(4) . . ?
C60 C55 C41A 105.6(4) . . ?
C55 C56 C57 120.2(3) . . ?
C55 C56 C44A 114.4(3) . . ?
C57 C56 C44A 113.9(3) . . ?
C56 C57 C58 119.6(3) . . ?
C56 C57 C46A 114.4(3) . . ?
C58 C57 C46A 113.8(3) . . ?
C59 C58 C57 120.5(3) . . ?
C59 C58 C49A 114.4(3) . . ?
C57 C58 C49A 113.6(3) . . ?
C58 C59 C52B 121.3(5) . . ?
C58 C59 C60 119.7(3) . . ?
C52B C59 C60 106.9(5) . . ?
C58 C59 C51A 107.9(4) . . ?
C60 C59 C51A 119.8(4) . . ?
C55 C60 C59 119.6(3) . . ?
C55 C60 C54A 114.1(3) . . ?
C59 C60 C54A 114.5(3) . . ?
C72 C71 C74 111.8(2) . . ?
C72 C71 C73 108.0(2) . . ?
C74 C71 C73 103.84(19) . . ?
C72 C71 C1 110.0(2) . . ?
C74 C71 C1 114.16(19) . . ?
C73 C71 C1 108.77(19) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O71 C73 O73 124.6(2) . . ?
O71 C73 C71 125.5(3) . . ?
O73 C73 C71 109.9(2) . . ?
O72 C74 O74 123.9(2) . . ?
O72 C74 C71 127.5(2) . . ?
O74 C74 C71 108.5(2) . . ?
O73 C75 C76 106.3(2) . . ?
O73 C75 H75A 110.5 . . ?
C76 C75 H75A 110.5 . . ?
O73 C75 H75B 110.5 . . ?
C76 C75 H75B 110.5 . . ?
H75A C75 H75B 108.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O74 C77 C78 111.8(2) . . ?
O74 C77 H77A 109.3 . . ?
C78 C77 H77A 109.3 . . ?
O74 C77 H77B 109.3 . . ?
C78 C77 H77B 109.3 . . ?
H77A C77 H77B 107.9 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C82 C81 C83 111.3(2) . . ?
C82 C81 C84 108.1(2) . . ?
C83 C81 C84 104.1(2) . . ?
C82 C81 C4 110.2(2) . . ?
C83 C81 C4 113.70(19) . . ?
C84 C81 C4 109.1(2) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O81 C83 O83 123.6(2) . . ?
O81 C83 C81 127.8(2) . . ?
O83 C83 C81 108.5(2) . . ?
O82 C84 O84 124.9(3) . . ?
O82 C84 C81 124.8(3) . . ?
O84 C84 C81 110.3(2) . . ?
O83 C85 C86 111.6(2) . . ?
O83 C85 H85A 109.3 . . ?
C86 C85 H85A 109.3 . . ?
O83 C85 H85B 109.3 . . ?
C86 C85 H85B 109.3 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O84 C87 C88 106.4(3) . . ?
O84 C87 H87A 110.4 . . ?
C88 C87 H87A 110.4 . . ?
O84 C87 H87B 110.4 . . ?
C88 C87 H87B 110.4 . . ?
H87A C87 H87B 108.6 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C96 C91 C92 110.0(3) . . ?
C96 C91 H91A 109.7 . . ?
C92 C91 H91A 109.7 . . ?
C96 C91 H91B 109.7 . . ?
C92 C91 H91B 109.7 . . ?
H91A C91 H91B 108.2 . . ?
C91 C92 C93 110.9(3) . . ?
C91 C92 H92A 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C93 C92 H92B 109.5 . . ?
H92A C92 H92B 108.0 . . ?
C94 C93 C92 113.0(3) . . ?
C94 C93 H93A 109.0 . . ?
C92 C93 H93A 109.0 . . ?
C94 C93 H93B 109.0 . . ?
C92 C93 H93B 109.0 . . ?
H93A C93 H93B 107.8 . . ?
C93 C94 C95 110.9(3) . . ?
C93 C94 H94A 109.5 . . ?
C95 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C95 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
C96 C95 C94 110.7(3) . . ?
C96 C95 H95A 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 108.1 . . ?
C91 C96 C95 111.2(3) . . ?
C91 C96 H96A 109.4 . . ?
C95 C96 H96A 109.4 . . ?
C91 C96 H96B 109.4 . . ?
C95 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O71 C73 1.200(3) . ?
O72 C74 1.199(3) . ?
O73 C73 1.338(3) . ?
O73 C75 1.460(3) . ?
O74 C74 1.346(3) . ?
O74 C77 1.460(3) . ?
O81 C83 1.201(3) . ?
O82 C84 1.200(3) . ?
O83 C83 1.343(3) . ?
O83 C85 1.459(3) . ?
O84 C84 1.339(4) . ?
O84 C87 1.464(3) . ?
C1 C6 1.525(3) . ?
C1 C2 1.535(3) . ?
C1 C7A 1.554(3) . ?
C1 C71 1.591(3) . ?
C2 C3 1.371(3) . ?
C2 C9A 1.444(4) . ?
C3 C12A 1.447(3) . ?
C3 C4 1.529(4) . ?
C4 C5 1.533(3) . ?
C4 C14A 1.551(3) . ?
C4 C81 1.591(3) . ?
C5 C6 1.370(3) . ?
C5 C17A 1.447(3) . ?
C6 C19A 1.452(4) . ?
C7A C21A 1.242(7) . ?
C7A C8A 1.575(8) . ?
C8A C24A 1.396(8) . ?
C8A C9A 1.587(9) . ?
C9A C10A 1.307(6) . ?
C10A C11A 1.434(8) . ?
C10A C26A 1.460(10) . ?
C11A C12A 1.348(6) . ?
C11A C28A 1.460(11) . ?
C12A C13A 1.547(9) . ?
C13A C30A 1.402(9) . ?
C13A C14A 1.634(10) . ?
C14A C15A 1.219(6) . ?
C15A C32A 1.444(10) . ?
C15A C16A 1.469(8) . ?
C16A C17A 1.291(8) . ?
C16A C34A 1.453(10) . ?
C17A C18A 1.526(8) . ?
C18A C36A 1.386(8) . ?
C18A C19A 1.578(8) . ?
C19A C20A 1.221(7) . ?
C20A C38A 1.458(10) . ?
C20A C21A 1.486(9) . ?
C21A C22A 1.441(11) . ?
C22A C23A 1.38(2) . ?
C22A C39A 1.441(13) . ?
C23A C24A 1.436(14) . ?
C23A C42A 1.478(13) . ?
C24A C25A 1.412(11) . ?
C25A C26A 1.427(10) . ?
C25A C43A 1.483(13) . ?
C26A C27A 1.451(9) . ?
C27A C45A 1.396(9) . ?
C27A C28A 1.450(9) . ?
C28A C29A 1.372(13) . ?
C29A C30A 1.459(10) . ?
C29A C47A 1.461(11) . ?
C30A C31A 1.414(12) . ?
C31A C32A 1.42(2) . ?
C31A C48A 1.460(11) . ?
C32A C33A 1.446(15) . ?
C33A C50A 1.390(9) . ?
C33A C34A 1.424(12) . ?
C34A C35A 1.402(14) . ?
C35A C36A 1.417(11) . ?
C35A C52A 1.465(11) . ?
C36A C37A 1.40(2) . ?
C37A C38A 1.43(2) . ?
C37A C53A 1.451(15) . ?
C38A C39A 1.449(9) . ?
C39A C40A 1.375(10) . ?
C40A C41A 1.434(12) . ?
C40A C54A 1.589(10) . ?
C41A C42A 1.410(10) . ?
C41A C55 1.492(9) . ?
C42A C43A 1.433(10) . ?
C43A C44A 1.291(12) . ?
C44A C56 1.451(4) . ?
C44A C45A 1.511(9) . ?
C45A C46A 1.606(9) . ?
C46A C47A 1.228(8) . ?
C46A C57 1.443(4) . ?
C47A C48A 1.455(10) . ?
C48A C49A 1.259(9) . ?
C49A C58 1.447(4) . ?
C49A C50A 1.580(10) . ?
C50A C51A 1.438(13) . ?
C51A C52A 1.412(12) . ?
C51A C59 1.483(11) . ?
C52A C53A 1.453(9) . ?
C53A C54A 1.347(7) . ?
C54A C60 1.439(4) . ?
C8B C24B 1.451(11) . ?
C8B C9B 1.468(9) . ?
C9B C26B 1.482(11) . ?
C11B C28B 1.388(8) . ?
C13B C30B 1.458(10) . ?
C13B C14B 1.478(9) . ?
C14B C32B 1.459(10) . ?
C16B C34B 1.396(8) . ?
C18B C19B 1.441(8) . ?
C18B C36B 1.463(13) . ?
C19B C38B 1.46(2) . ?
C21B C22B 1.383(8) . ?
C22B C39B 1.428(11) . ?
C22B C23B 1.451(12) . ?
C23B C24B 1.39(2) . ?
C23B C41B 1.470(11) . ?
C24B C25B 1.445(19) . ?
C25B C43B 1.381(12) . ?
C25B C26B 1.469(10) . ?
C26B C27B 1.336(13) . ?
C27B C28B 1.428(8) . ?
C27B C45B 1.461(10) . ?
C28B C29B 1.432(9) . ?
C29B C30B 1.403(11) . ?
C29B C46B 1.466(10) . ?
C30B C31B 1.418(11) . ?
C31B C48B 1.386(9) . ?
C31B C32B 1.466(10) . ?
C32B C33B 1.361(19) . ?
C33B C34B 1.454(14) . ?
C33B C50B 1.474(12) . ?
C34B C35B 1.460(11) . ?
C35B C36B 1.374(14) . ?
C35B C51B 1.450(11) . ?
C36B C37B 1.450(11) . ?
C37B C53B 1.387(9) . ?
C37B C38B 1.473(17) . ?
C38B C39B 1.36(3) . ?
C39B C40B 1.457(12) . ?
C40B C41B 1.435(10) . ?
C41B C42B 1.421(10) . ?
C42B C55 1.420(8) . ?
C42B C43B 1.432(14) . ?
C45B C46B 1.452(9) . ?
C50B C51B 1.444(9) . ?
C51B C52B 1.418(12) . ?
C52B C59 1.421(10) . ?
C52B C53B 1.423(13) . ?
C55 C56 1.414(4) . ?
C55 C60 1.424(4) . ?
C56 C57 1.420(4) . ?
C57 C58 1.425(4) . ?
C58 C59 1.415(4) . ?
C59 C60 1.428(4) . ?
C71 C72 1.534(4) . ?
C71 C74 1.539(3) . ?
C71 C73 1.540(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C75 C76 1.492(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.507(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C81 C82 1.535(4) . ?
C81 C83 1.535(3) . ?
C81 C84 1.539(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C85 C86 1.510(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.499(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C91 C96 1.507(4) . ?
C91 C92 1.510(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.530(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.516(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.531(5) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.516(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -23.1(3) . . . . ?
C7A C1 C2 C3 -132.6(2) . . . . ?
C71 C1 C2 C3 108.8(3) . . . . ?
C6 C1 C2 C9A 129.0(2) . . . . ?
C7A C1 C2 C9A 19.5(3) . . . . ?
C71 C1 C2 C9A -99.2(2) . . . . ?
C9A C2 C3 C12A -0.1(3) . . . . ?
C1 C2 C3 C12A 152.4(2) . . . . ?
C9A C2 C3 C4 -152.6(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 23.1(3) . . . . ?
C12A C3 C4 C5 -128.8(2) . . . . ?
C2 C3 C4 C14A 132.2(2) . . . . ?
C12A C3 C4 C14A -19.7(3) . . . . ?
C2 C3 C4 C81 -107.3(3) . . . . ?
C12A C3 C4 C81 100.7(3) . . . . ?
C3 C4 C5 C6 -23.4(3) . . . . ?
C14A C4 C5 C6 -132.7(3) . . . . ?
C81 C4 C5 C6 108.2(3) . . . . ?
C3 C4 C5 C17A 128.9(2) . . . . ?
C14A C4 C5 C17A 19.7(3) . . . . ?
C81 C4 C5 C17A -99.4(2) . . . . ?
C17A C5 C6 C19A -0.2(3) . . . . ?
C4 C5 C6 C19A 152.6(2) . . . . ?
C17A C5 C6 C1 -152.4(2) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C2 C1 C6 C5 22.8(3) . . . . ?
C7A C1 C6 C5 132.1(2) . . . . ?
C71 C1 C6 C5 -108.0(3) . . . . ?
C2 C1 C6 C19A -128.9(2) . . . . ?
C7A C1 C6 C19A -19.6(3) . . . . ?
C71 C1 C6 C19A 100.3(3) . . . . ?
C6 C1 C7A C21A 19.3(5) . . . . ?
C2 C1 C7A C21A 130.8(4) . . . . ?
C71 C1 C7A C21A -106.1(5) . . . . ?
C6 C1 C7A C8A -131.4(3) . . . . ?
C2 C1 C7A C8A -19.8(3) . . . . ?
C71 C1 C7A C8A 103.2(3) . . . . ?
C21A C7A C8A C24A 2.4(7) . . . . ?
C1 C7A C8A C24A 158.1(4) . . . . ?
C21A C7A C8A C9A -139.9(4) . . . . ?
C1 C7A C8A C9A 15.7(4) . . . . ?
C3 C2 C9A C10A 3.3(5) . . . . ?
C1 C2 C9A C10A -151.7(4) . . . . ?
C3 C2 C9A C8A 145.6(3) . . . . ?
C1 C2 C9A C8A -9.4(3) . . . . ?
C24A C8A C9A C10A 4.4(7) . . . . ?
C7A C8A C9A C10A 145.6(4) . . . . ?
C24A C8A C9A C2 -145.8(5) . . . . ?
C7A C8A C9A C2 -4.5(4) . . . . ?
C2 C9A C10A C11A -2.9(7) . . . . ?
C8A C9A C10A C11A -141.5(5) . . . . ?
C2 C9A C10A C26A 133.8(6) . . . . ?
C8A C9A C10A C26A -4.8(7) . . . . ?
C9A C10A C11A C12A -0.6(7) . . . . ?
C26A C10A C11A C12A -144.4(5) . . . . ?
C9A C10A C11A C28A 144.2(5) . . . . ?
C26A C10A C11A C28A 0.4(7) . . . . ?
C10A C11A C12A C3 3.7(7) . . . . ?
C28A C11A C12A C3 -135.0(6) . . . . ?
C10A C11A C12A C13A 141.1(5) . . . . ?
C28A C11A C12A C13A 2.3(8) . . . . ?
C2 C3 C12A C11A -3.3(5) . . . . ?
C4 C3 C12A C11A 151.5(4) . . . . ?
C2 C3 C12A C13A -144.4(3) . . . . ?
C4 C3 C12A C13A 10.4(4) . . . . ?
C11A C12A C13A C30A -1.5(7) . . . . ?
C3 C12A C13A C30A 146.0(5) . . . . ?
C11A C12A C13A C14A -144.6(4) . . . . ?
C3 C12A C13A C14A 2.9(4) . . . . ?
C3 C4 C14A C15A -130.1(4) . . . . ?
C5 C4 C14A C15A -18.7(5) . . . . ?
C81 C4 C14A C15A 104.3(5) . . . . ?
C3 C4 C14A C13A 18.8(3) . . . . ?
C5 C4 C14A C13A 130.2(3) . . . . ?
C81 C4 C14A C13A -106.9(3) . . . . ?
C30A C13A C14A C15A -1.2(7) . . . . ?
C12A C13A C14A C15A 142.3(4) . . . . ?
C30A C13A C14A C4 -157.6(5) . . . . ?
C12A C13A C14A C4 -14.1(4) . . . . ?
C4 C14A C15A C32A 145.5(8) . . . . ?
C13A C14A C15A C32A -0.9(10) . . . . ?
C4 C14A C15A C16A 6.5(7) . . . . ?
C13A C14A C15A C16A -139.8(5) . . . . ?
C14A C15A C16A C17A 4.3(7) . . . . ?
C32A C15A C16A C17A -142.9(7) . . . . ?
C14A C15A C16A C34A 147.6(6) . . . . ?
C32A C15A C16A C34A 0.4(9) . . . . ?
C34A C16A C17A C5 -136.9(6) . . . . ?
C15A C16A C17A C5 1.1(7) . . . . ?
C34A C16A C17A C18A 2.0(9) . . . . ?
C15A C16A C17A C18A 140.0(5) . . . . ?
C6 C5 C17A C16A 140.0(4) . . . . ?
C4 C5 C17A C16A -15.3(5) . . . . ?
C6 C5 C17A C18A -4.5(3) . . . . ?
C4 C5 C17A C18A -159.8(3) . . . . ?
C16A C17A C18A C36A -1.7(7) . . . . ?
C5 C17A C18A C36A 146.8(5) . . . . ?
C16A C17A C18A C19A -141.2(5) . . . . ?
C5 C17A C18A C19A 7.3(4) . . . . ?
C5 C6 C19A C20A -139.9(4) . . . . ?
C1 C6 C19A C20A 14.7(5) . . . . ?
C5 C6 C19A C18A 4.6(3) . . . . ?
C1 C6 C19A C18A 159.2(3) . . . . ?
C36A C18A C19A C20A 2.4(7) . . . . ?
C17A C18A C19A C20A 142.4(4) . . . . ?
C36A C18A C19A C6 -147.3(5) . . . . ?
C17A C18A C19A C6 -7.3(4) . . . . ?
C6 C19A C20A C38A 135.9(6) . . . . ?
C18A C19A C20A C38A -3.0(8) . . . . ?
C6 C19A C20A C21A -1.0(7) . . . . ?
C18A C19A C20A C21A -139.9(5) . . . . ?
C1 C7A C21A C22A -149.2(7) . . . . ?
C8A C7A C21A C22A -1.7(9) . . . . ?
C1 C7A C21A C20A -7.9(8) . . . . ?
C8A C7A C21A C20A 139.5(5) . . . . ?
C19A C20A C21A C7A -3.2(8) . . . . ?
C38A C20A C21A C7A -146.8(5) . . . . ?
C19A C20A C21A C22A 144.7(6) . . . . ?
C38A C20A C21A C22A 1.2(8) . . . . ?
C7A C21A C22A C23A -0.4(14) . . . . ?
C20A C21A C22A C23A -144.8(10) . . . . ?
C7A C21A C22A C39A 143.2(7) . . . . ?
C20A C21A C22A C39A -1.2(9) . . . . ?
C39A C22A C23A C24A -137.5(10) . . . . ?
C21A C22A C23A C24A 1.8(17) . . . . ?
C39A C22A C23A C42A -1.5(16) . . . . ?
C21A C22A C23A C42A 137.9(10) . . . . ?
C7A C8A C24A C25A -139.4(6) . . . . ?
C9A C8A C24A C25A -1.0(8) . . . . ?
C7A C8A C24A C23A -1.1(10) . . . . ?
C9A C8A C24A C23A 137.2(8) . . . . ?
C22A C23A C24A C8A -0.9(16) . . . . ?
C42A C23A C24A C8A -141.9(7) . . . . ?
C22A C23A C24A C25A 141.5(11) . . . . ?
C42A C23A C24A C25A 0.6(11) . . . . ?
C8A C24A C25A C26A -2.0(11) . . . . ?
C23A C24A C25A C26A -144.3(9) . . . . ?
C8A C24A C25A C43A 141.2(7) . . . . ?
C23A C24A C25A C43A -1.0(10) . . . . ?
C24A C25A C26A C27A 136.5(7) . . . . ?
C43A C25A C26A C27A -4.0(12) . . . . ?
C24A C25A C26A C10A 1.9(11) . . . . ?
C43A C25A C26A C10A -138.7(8) . . . . ?
C9A C10A C26A C25A 2.0(10) . . . . ?
C11A C10A C26A C25A 140.6(7) . . . . ?
C9A C10A C26A C27A -137.6(6) . . . . ?
C11A C10A C26A C27A 1.1(7) . . . . ?
C25A C26A C27A C45A 3.5(10) . . . . ?
C10A C26A C27A C45A 142.5(6) . . . . ?
C25A C26A C27A C28A -141.1(7) . . . . ?
C10A C26A C27A C28A -2.1(7) . . . . ?
C45A C27A C28A C29A -1.1(10) . . . . ?
C26A C27A C28A C29A 143.8(7) . . . . ?
C45A C27A C28A C11A -142.6(6) . . . . ?
C26A C27A C28A C11A 2.3(7) . . . . ?
C12A C11A C28A C29A -1.4(11) . . . . ?
C10A C11A C28A C29A -142.7(7) . . . . ?
C12A C11A C28A C27A 139.6(6) . . . . ?
C10A C11A C28A C27A -1.6(7) . . . . ?
C27A C28A C29A C30A -136.9(7) . . . . ?
C11A C28A C29A C30A -0.4(11) . . . . ?
C27A C28A C29A C47A 0.8(11) . . . . ?
C11A C28A C29A C47A 137.3(8) . . . . ?
C12A C13A C30A C31A -137.9(7) . . . . ?
C14A C13A C30A C31A 1.5(8) . . . . ?
C12A C13A C30A C29A -0.1(9) . . . . ?
C14A C13A C30A C29A 139.2(6) . . . . ?
C28A C29A C30A C13A 1.1(11) . . . . ?
C47A C29A C30A C13A -142.1(6) . . . . ?
C28A C29A C30A C31A 142.8(8) . . . . ?
C47A C29A C30A C31A -0.4(8) . . . . ?
C13A C30A C31A C32A 0.1(11) . . . . ?
C29A C30A C31A C32A -141.8(9) . . . . ?
C13A C30A C31A C48A 142.0(6) . . . . ?
C29A C30A C31A C48A 0.1(8) . . . . ?
C30A C31A C32A C15A -2.1(15) . . . . ?
C48A C31A C32A C15A -140.8(9) . . . . ?
C30A C31A C32A C33A 138.6(8) . . . . ?
C48A C31A C32A C33A -0.1(14) . . . . ?
C14A C15A C32A C31A 2.5(15) . . . . ?
C16A C15A C32A C31A 144.4(9) . . . . ?
C14A C15A C32A C33A -142.3(8) . . . . ?
C16A C15A C32A C33A -0.4(10) . . . . ?
C31A C32A C33A C50A -0.5(13) . . . . ?
C15A C32A C33A C50A 143.7(7) . . . . ?
C31A C32A C33A C34A -143.9(9) . . . . ?
C15A C32A C33A C34A 0.3(11) . . . . ?
C50A C33A C34A C35A -1.5(12) . . . . ?
C32A C33A C34A C35A 141.1(10) . . . . ?
C50A C33A C34A C16A -142.7(6) . . . . ?
C32A C33A C34A C16A 0.0(9) . . . . ?
C17A C16A C34A C35A -1.2(12) . . . . ?
C15A C16A C34A C35A -142.4(8) . . . . ?
C17A C16A C34A C33A 141.0(6) . . . . ?
C15A C16A C34A C33A -0.2(8) . . . . ?
C33A C34A C35A C36A -137.4(8) . . . . ?
C16A C34A C35A C36A -0.2(14) . . . . ?
C33A C34A C35A C52A 2.4(14) . . . . ?
C16A C34A C35A C52A 139.5(8) . . . . ?
C17A C18A C36A C37A -138.2(11) . . . . ?
C19A C18A C36A C37A -1.5(13) . . . . ?
C17A C18A C36A C35A 0.3(9) . . . . ?
C19A C18A C36A C35A 137.0(7) . . . . ?
C34A C35A C36A C18A 0.5(13) . . . . ?
C52A C35A C36A C18A -142.8(6) . . . . ?
C34A C35A C36A C37A 143.5(12) . . . . ?
C52A C35A C36A C37A 0.1(12) . . . . ?
C18A C36A C37A C38A 1(2) . . . . ?
C35A C36A C37A C38A -141.1(14) . . . . ?
C18A C36A C37A C53A 141.3(9) . . . . ?
C35A C36A C37A C53A -1.2(16) . . . . ?
C36A C37A C38A C39A 136.5(13) . . . . ?
C53A C37A C38A C39A -1(2) . . . . ?
C36A C37A C38A C20A -2(2) . . . . ?
C53A C37A C38A C20A -139.1(12) . . . . ?
C19A C20A C38A C37A 2.9(14) . . . . ?
C21A C20A C38A C37A 142.9(11) . . . . ?
C19A C20A C38A C39A -140.7(6) . . . . ?
C21A C20A C38A C39A -0.7(7) . . . . ?
C23A C22A C39A C40A 0.5(13) . . . . ?
C21A C22A C39A C40A -142.1(7) . . . . ?
C23A C22A C39A C38A 143.4(10) . . . . ?
C21A C22A C39A C38A 0.8(9) . . . . ?
C37A C38A C39A C40A 0.7(14) . . . . ?
C20A C38A C39A C40A 142.8(6) . . . . ?
C37A C38A C39A C22A -142.2(12) . . . . ?
C20A C38A C39A C22A -0.1(8) . . . . ?
C22A C39A C40A C41A -0.4(11) . . . . ?
C38A C39A C40A C41A -139.0(8) . . . . ?
C22A C39A C40A C54A 136.7(7) . . . . ?
C38A C39A C40A C54A -1.9(10) . . . . ?
C39A C40A C41A C42A 1.2(12) . . . . ?
C54A C40A C41A C42A -141.1(7) . . . . ?
C39A C40A C41A C55 140.0(7) . . . . ?
C54A C40A C41A C55 -2.3(8) . . . . ?
C40A C41A C42A C43A 137.8(8) . . . . ?
C55 C41A C42A C43A 1.1(10) . . . . ?
C40A C41A C42A C23A -2.1(12) . . . . ?
C55 C41A C42A C23A -138.8(8) . . . . ?
C22A C23A C42A C41A 2.2(15) . . . . ?
C24A C23A C42A C41A 143.8(8) . . . . ?
C22A C23A C42A C43A -141.5(11) . . . . ?
C24A C23A C42A C43A 0.1(12) . . . . ?
C41A C42A C43A C44A -0.2(12) . . . . ?
C23A C42A C43A C44A 142.9(9) . . . . ?
C41A C42A C43A C25A -143.8(7) . . . . ?
C23A C42A C43A C25A -0.6(11) . . . . ?
C24A C25A C43A C44A -142.5(8) . . . . ?
C26A C25A C43A C44A 1.9(13) . . . . ?
C24A C25A C43A C42A 1.0(10) . . . . ?
C26A C25A C43A C42A 145.5(8) . . . . ?
C42A C43A C44A C56 -2.6(11) . . . . ?
C25A C43A C44A C56 135.0(7) . . . . ?
C42A C43A C44A C45A -136.7(7) . . . . ?
C25A C43A C44A C45A 0.8(12) . . . . ?
C28A C27A C45A C44A 139.8(6) . . . . ?
C26A C27A C45A C44A -0.7(9) . . . . ?
C28A C27A C45A C46A 1.0(8) . . . . ?
C26A C27A C45A C46A -139.5(6) . . . . ?
C43A C44A C45A C27A -1.5(9) . . . . ?
C56 C44A C45A C27A -144.7(5) . . . . ?
C43A C44A C45A C46A 138.6(6) . . . . ?
C56 C44A C45A C46A -4.7(4) . . . . ?
C27A C45A C46A C47A -0.6(7) . . . . ?
C44A C45A C46A C47A -141.1(5) . . . . ?
C27A C45A C46A C57 145.6(5) . . . . ?
C44A C45A C46A C57 5.1(4) . . . . ?
C57 C46A C47A C48A 5.2(8) . . . . ?
C45A C46A C47A C48A 139.2(6) . . . . ?
C57 C46A C47A C29A -133.7(7) . . . . ?
C45A C46A C47A C29A 0.3(9) . . . . ?
C28A C29A C47A C46A -0.4(12) . . . . ?
C30A C29A C47A C46A 142.2(7) . . . . ?
C28A C29A C47A C48A -142.0(8) . . . . ?
C30A C29A C47A C48A 0.6(8) . . . . ?
C46A C47A C48A C49A -0.6(9) . . . . ?
C29A C47A C48A C49A 143.7(6) . . . . ?
C46A C47A C48A C31A -144.8(6) . . . . ?
C29A C47A C48A C31A -0.5(9) . . . . ?
C30A C31A C48A C49A -140.7(7) . . . . ?
C32A C31A C48A C49A 1.8(13) . . . . ?
C30A C31A C48A C47A 0.3(9) . . . . ?
C32A C31A C48A C47A 142.9(9) . . . . ?
C47A C48A C49A C58 -4.3(9) . . . . ?
C31A C48A C49A C58 132.8(7) . . . . ?
C47A C48A C49A C50A -139.7(6) . . . . ?
C31A C48A C49A C50A -2.6(10) . . . . ?
C34A C33A C50A C51A -0.5(11) . . . . ?
C32A C33A C50A C51A -139.3(9) . . . . ?
C34A C33A C50A C49A 138.5(7) . . . . ?
C32A C33A C50A C49A -0.2(9) . . . . ?
C48A C49A C50A C33A 1.8(8) . . . . ?
C58 C49A C50A C33A -144.0(5) . . . . ?
C48A C49A C50A C51A 144.7(7) . . . . ?
C58 C49A C50A C51A -1.2(6) . . . . ?
C33A C50A C51A C52A 1.7(13) . . . . ?
C49A C50A C51A C52A -140.6(8) . . . . ?
C33A C50A C51A C59 142.4(7) . . . . ?
C49A C50A C51A C59 0.1(9) . . . . ?
C50A C51A C52A C53A 135.9(8) . . . . ?
C59 C51A C52A C53A 0.0(12) . . . . ?
C50A C51A C52A C35A -0.8(13) . . . . ?
C59 C51A C52A C35A -136.7(9) . . . . ?
C34A C35A C52A C51A -1.2(13) . . . . ?
C36A C35A C52A C51A 143.2(8) . . . . ?
C34A C35A C52A C53A -143.4(8) . . . . ?
C36A C35A C52A C53A 1.0(9) . . . . ?
C36A C37A C53A C54A -139.1(10) . . . . ?
C38A C37A C53A C54A 2(2) . . . . ?
C36A C37A C53A C52A 1.8(15) . . . . ?
C38A C37A C53A C52A 143.2(14) . . . . ?
C51A C52A C53A C54A 2.8(9) . . . . ?
C35A C52A C53A C54A 144.3(6) . . . . ?
C51A C52A C53A C37A -143.2(11) . . . . ?
C35A C52A C53A C37A -1.7(11) . . . . ?
C37A C53A C54A C60 131.4(13) . . . . ?
C52A C53A C54A C60 -6.6(7) . . . . ?
C37A C53A C54A C40A -3.3(14) . . . . ?
C52A C53A C54A C40A -141.3(5) . . . . ?
C39A C40A C54A C53A 3.1(8) . . . . ?
C41A C40A C54A C53A 145.8(6) . . . . ?
C39A C40A C54A C60 -142.4(6) . . . . ?
C41A C40A C54A C60 0.3(6) . . . . ?
C24B C8B C9B C26B -0.2(9) . . . . ?
C30B C13B C14B C32B 0.5(8) . . . . ?
C36B C18B C19B C38B -1.6(12) . . . . ?
C21B C22B C23B C24B 0.1(13) . . . . ?
C39B C22B C23B C24B -141.4(10) . . . . ?
C21B C22B C23B C41B 142.6(6) . . . . ?
C39B C22B C23B C41B 1.1(9) . . . . ?
C22B C23B C24B C25B 137.7(10) . . . . ?
C41B C23B C24B C25B 0.0(17) . . . . ?
C22B C23B C24B C8B -2.3(17) . . . . ?
C41B C23B C24B C8B -140.1(11) . . . . ?
C9B C8B C24B C23B 144.5(11) . . . . ?
C9B C8B C24B C25B -0.1(11) . . . . ?
C23B C24B C25B C43B 1.3(16) . . . . ?
C8B C24B C25B C43B 145.2(8) . . . . ?
C23B C24B C25B C26B -143.5(11) . . . . ?
C8B C24B C25B C26B 0.4(12) . . . . ?
C43B C25B C26B C27B -4.0(12) . . . . ?
C24B C25B C26B C27B 140.3(10) . . . . ?
C43B C25B C26B C9B -144.7(7) . . . . ?
C24B C25B C26B C9B -0.5(10) . . . . ?
C8B C9B C26B C27B -140.1(8) . . . . ?
C8B C9B C26B C25B 0.4(8) . . . . ?
C25B C26B C27B C28B -137.2(7) . . . . ?
C9B C26B C27B C28B -3.2(12) . . . . ?
C25B C26B C27B C45B 3.7(12) . . . . ?
C9B C26B C27B C45B 137.7(8) . . . . ?
C26B C27B C28B C11B 2.4(10) . . . . ?
C45B C27B C28B C11B -142.5(6) . . . . ?
C26B C27B C28B C29B 143.2(7) . . . . ?
C45B C27B C28B C29B -1.7(7) . . . . ?
C11B C28B C29B C30B -0.3(10) . . . . ?
C27B C28B C29B C30B -141.6(7) . . . . ?
C11B C28B C29B C46B 142.7(6) . . . . ?
C27B C28B C29B C46B 1.5(7) . . . . ?
C28B C29B C30B C31B 138.1(7) . . . . ?
C46B C29B C30B C31B -1.5(10) . . . . ?
C28B C29B C30B C13B -0.8(11) . . . . ?
C46B C29B C30B C13B -140.4(7) . . . . ?
C14B C13B C30B C29B 143.1(7) . . . . ?
C14B C13B C30B C31B -0.5(8) . . . . ?
C29B C30B C31B C48B 0.8(10) . . . . ?
C13B C30B C31B C48B 142.8(6) . . . . ?
C29B C30B C31B C32B -141.5(7) . . . . ?
C13B C30B C31B C32B 0.4(8) . . . . ?
C13B C14B C32B C33B -143.5(9) . . . . ?
C13B C14B C32B C31B -0.2(8) . . . . ?
C48B C31B C32B C33B 0.4(12) . . . . ?
C30B C31B C32B C33B 143.2(9) . . . . ?
C48B C31B C32B C14B -143.0(6) . . . . ?
C30B C31B C32B C14B -0.1(8) . . . . ?
C14B C32B C33B C34B 0.9(15) . . . . ?
C31B C32B C33B C34B -137.4(9) . . . . ?
C14B C32B C33B C50B 137.1(9) . . . . ?
C31B C32B C33B C50B -1.2(15) . . . . ?
C32B C33B C34B C16B -0.7(14) . . . . ?
C50B C33B C34B C16B -142.3(6) . . . . ?
C32B C33B C34B C35B 141.8(10) . . . . ?
C50B C33B C34B C35B 0.3(10) . . . . ?
C16B C34B C35B C36B -1.7(12) . . . . ?
C33B C34B C35B C36B -144.0(9) . . . . ?
C16B C34B C35B C51B 142.5(6) . . . . ?
C33B C34B C35B C51B 0.2(9) . . . . ?
C51B C35B C36B C37B -2.0(13) . . . . ?
C34B C35B C36B C37B 137.4(8) . . . . ?
C51B C35B C36B C18B -138.0(8) . . . . ?
C34B C35B C36B C18B 1.4(13) . . . . ?
C19B C18B C36B C35B 141.5(8) . . . . ?
C19B C18B C36B C37B 0.8(7) . . . . ?
C35B C36B C37B C53B 2.4(11) . . . . ?
C18B C36B C37B C53B 143.1(6) . . . . ?
C35B C36B C37B C38B -140.4(13) . . . . ?
C18B C36B C37B C38B 0.3(12) . . . . ?
C18B C19B C38B C39B -142.2(15) . . . . ?
C18B C19B C38B C37B 1.7(16) . . . . ?
C53B C37B C38B C39B 0(2) . . . . ?
C36B C37B C38B C39B 143.1(14) . . . . ?
C53B C37B C38B C19B -144.5(10) . . . . ?
C36B C37B C38B C19B -1.2(16) . . . . ?
C19B C38B C39B C22B -1(2) . . . . ?
C37B C38B C39B C22B -139.1(12) . . . . ?
C19B C38B C39B C40B 138.7(14) . . . . ?
C37B C38B C39B C40B 0(2) . . . . ?
C21B C22B C39B C38B 2.3(15) . . . . ?
C23B C22B C39B C38B 142.7(13) . . . . ?
C21B C22B C39B C40B -141.0(7) . . . . ?
C23B C22B C39B C40B -0.7(9) . . . . ?
C38B C39B C40B C41B -142.9(13) . . . . ?
C22B C39B C40B C41B 0.0(9) . . . . ?
C39B C40B C41B C42B 140.4(6) . . . . ?
C39B C40B C41B C23B 0.7(9) . . . . ?
C24B C23B C41B C42B 1.4(13) . . . . ?
C22B C23B C41B C42B -141.4(7) . . . . ?
C24B C23B C41B C40B 141.7(10) . . . . ?
C22B C23B C41B C40B -1.1(9) . . . . ?
C40B C41B C42B C55 3.6(9) . . . . ?
C23B C41B C42B C55 139.4(7) . . . . ?
C40B C41B C42B C43B -139.8(8) . . . . ?
C23B C41B C42B C43B -4.0(10) . . . . ?
C24B C25B C43B C42B -4.1(13) . . . . ?
C26B C25B C43B C42B 137.3(8) . . . . ?
C55 C42B C43B C25B -139.3(7) . . . . ?
C41B C42B C43B C25B 5.5(12) . . . . ?
C26B C27B C45B C46B -143.6(7) . . . . ?
C28B C27B C45B C46B 1.3(7) . . . . ?
C27B C45B C46B C29B -0.4(7) . . . . ?
C30B C29B C46B C45B 143.9(7) . . . . ?
C28B C29B C46B C45B -0.7(7) . . . . ?
C32B C33B C50B C51B -141.6(10) . . . . ?
C34B C33B C50B C51B -0.6(9) . . . . ?
C33B C50B C51B C52B 142.3(7) . . . . ?
C33B C50B C51B C35B 0.7(9) . . . . ?
C36B C35B C51B C52B 0.7(13) . . . . ?
C34B C35B C51B C52B -143.1(7) . . . . ?
C36B C35B C51B C50B 143.3(9) . . . . ?
C34B C35B C51B C50B -0.5(9) . . . . ?
C50B C51B C52B C59 0.2(10) . . . . ?
C35B C51B C52B C59 138.1(8) . . . . ?
C50B C51B C52B C53B -137.7(8) . . . . ?
C35B C51B C52B C53B 0.3(11) . . . . ?
C36B C37B C53B C52B -1.4(10) . . . . ?
C38B C37B C53B C52B 137.9(11) . . . . ?
C51B C52B C53B C37B 0.1(11) . . . . ?
C59 C52B C53B C37B -141.6(6) . . . . ?
C41B C42B C55 C56 -146.7(5) . . . . ?
C43B C42B C55 C56 -1.0(6) . . . . ?
C41B C42B C55 C60 -4.5(7) . . . . ?
C43B C42B C55 C60 141.3(6) . . . . ?
C41B C42B C55 C41A 19.7(13) . . . . ?
C43B C42B C55 C41A 165(2) . . . . ?
C42A C41A C55 C56 0.6(8) . . . . ?
C40A C41A C55 C56 -139.9(5) . . . . ?
C42A C41A C55 C42B -15.0(12) . . . . ?
C40A C41A C55 C42B -156(2) . . . . ?
C42A C41A C55 C60 144.0(6) . . . . ?
C40A C41A C55 C60 3.5(7) . . . . ?
C42B C55 C56 C57 143.1(3) . . . . ?
C60 C55 C56 C57 -0.2(4) . . . . ?
C41A C55 C56 C57 138.0(5) . . . . ?
C42B C55 C56 C44A 2.0(4) . . . . ?
C60 C55 C56 C44A -141.3(3) . . . . ?
C41A C55 C56 C44A -3.0(5) . . . . ?
C43A C44A C56 C55 4.1(6) . . . . ?
C45A C44A C56 C55 145.9(3) . . . . ?
C43A C44A C56 C57 -139.5(6) . . . . ?
C45A C44A C56 C57 2.4(4) . . . . ?
C55 C56 C57 C58 -0.3(4) . . . . ?
C44A C56 C57 C58 140.9(3) . . . . ?
C55 C56 C57 C46A -140.3(3) . . . . ?
C44A C56 C57 C46A 0.9(3) . . . . ?
C47A C46A C57 C56 137.5(5) . . . . ?
C45A C46A C57 C56 -3.5(4) . . . . ?
C47A C46A C57 C58 -4.8(6) . . . . ?
C45A C46A C57 C58 -145.8(3) . . . . ?
C56 C57 C58 C59 1.0(4) . . . . ?
C46A C57 C58 C59 141.2(3) . . . . ?
C56 C57 C58 C49A -140.3(3) . . . . ?
C46A C57 C58 C49A -0.1(3) . . . . ?
C48A C49A C58 C59 -139.3(5) . . . . ?
C50A C49A C58 C59 1.9(3) . . . . ?
C48A C49A C58 C57 4.4(6) . . . . ?
C50A C49A C58 C57 145.6(3) . . . . ?
C57 C58 C59 C52B -138.7(5) . . . . ?
C49A C58 C59 C52B 2.3(5) . . . . ?
C57 C58 C59 C60 -1.1(4) . . . . ?
C49A C58 C59 C60 139.8(3) . . . . ?
C57 C58 C59 C51A -142.9(5) . . . . ?
C49A C58 C59 C51A -1.9(5) . . . . ?
C51B C52B C59 C58 -0.7(9) . . . . ?
C53B C52B C59 C58 141.6(5) . . . . ?
C51B C52B C59 C60 -142.9(6) . . . . ?
C53B C52B C59 C60 -0.6(6) . . . . ?
C51B C52B C59 C51A 16(3) . . . . ?
C53B C52B C59 C51A 159(3) . . . . ?
C52A C51A C59 C58 142.0(7) . . . . ?
C50A C51A C59 C58 1.0(8) . . . . ?
C52A C51A C59 C52B -23(2) . . . . ?
C50A C51A C59 C52B -164(4) . . . . ?
C52A C51A C59 C60 0.3(11) . . . . ?
C50A C51A C59 C60 -140.7(5) . . . . ?
C56 C55 C60 C59 0.1(4) . . . . ?
C42B C55 C60 C59 -136.8(4) . . . . ?
C41A C55 C60 C59 -144.4(4) . . . . ?
C56 C55 C60 C54A 141.1(3) . . . . ?
C42B C55 C60 C54A 4.3(5) . . . . ?
C41A C55 C60 C54A -3.4(4) . . . . ?
C58 C59 C60 C55 0.6(4) . . . . ?
C52B C59 C60 C55 143.5(4) . . . . ?
C51A C59 C60 C55 137.8(6) . . . . ?
C58 C59 C60 C54A -140.3(3) . . . . ?
C52B C59 C60 C54A 2.6(5) . . . . ?
C51A C59 C60 C54A -3.1(6) . . . . ?
C53A C54A C60 C55 -136.3(4) . . . . ?
C40A C54A C60 C55 2.0(4) . . . . ?
C53A C54A C60 C59 6.8(5) . . . . ?
C40A C54A C60 C59 145.1(3) . . . . ?
C6 C1 C71 C72 160.0(2) . . . . ?
C2 C1 C71 C72 33.2(3) . . . . ?
C7A C1 C71 C72 -82.6(3) . . . . ?
C6 C1 C71 C74 33.4(3) . . . . ?
C2 C1 C71 C74 -93.3(3) . . . . ?
C7A C1 C71 C74 150.9(2) . . . . ?
C6 C1 C71 C73 -82.0(3) . . . . ?
C2 C1 C71 C73 151.2(2) . . . . ?
C7A C1 C71 C73 35.4(3) . . . . ?
C75 O73 C73 O71 0.1(4) . . . . ?
C75 O73 C73 C71 -179.9(2) . . . . ?
C72 C71 C73 O71 12.1(3) . . . . ?
C74 C71 C73 O71 130.9(3) . . . . ?
C1 C71 C73 O71 -107.2(3) . . . . ?
C72 C71 C73 O73 -167.9(2) . . . . ?
C74 C71 C73 O73 -49.1(2) . . . . ?
C1 C71 C73 O73 72.8(2) . . . . ?
C77 O74 C74 O72 -2.8(3) . . . . ?
C77 O74 C74 C71 173.8(2) . . . . ?
C72 C71 C74 O72 -133.5(3) . . . . ?
C73 C71 C74 O72 110.4(3) . . . . ?
C1 C71 C74 O72 -7.9(4) . . . . ?
C72 C71 C74 O74 50.1(3) . . . . ?
C73 C71 C74 O74 -66.0(2) . . . . ?
C1 C71 C74 O74 175.7(2) . . . . ?
C73 O73 C75 C76 -176.8(2) . . . . ?
C74 O74 C77 C78 -79.6(3) . . . . ?
C3 C4 C81 C82 159.7(2) . . . . ?
C5 C4 C81 C82 33.2(3) . . . . ?
C14A C4 C81 C82 -82.7(3) . . . . ?
C3 C4 C81 C83 33.9(3) . . . . ?
C5 C4 C81 C83 -92.5(3) . . . . ?
C14A C4 C81 C83 151.5(2) . . . . ?
C3 C4 C81 C84 -81.8(3) . . . . ?
C5 C4 C81 C84 151.8(2) . . . . ?
C14A C4 C81 C84 35.8(3) . . . . ?
C85 O83 C83 O81 -2.6(3) . . . . ?
C85 O83 C83 C81 174.1(2) . . . . ?
C82 C81 C83 O81 -135.6(3) . . . . ?
C84 C81 C83 O81 108.1(3) . . . . ?
C4 C81 C83 O81 -10.5(4) . . . . ?
C82 C81 C83 O83 47.8(3) . . . . ?
C84 C81 C83 O83 -68.4(2) . . . . ?
C4 C81 C83 O83 173.0(2) . . . . ?
C87 O84 C84 O82 0.0(4) . . . . ?
C87 O84 C84 C81 179.3(2) . . . . ?
C82 C81 C84 O82 12.6(3) . . . . ?
C83 C81 C84 O82 131.1(3) . . . . ?
C4 C81 C84 O82 -107.2(3) . . . . ?
C82 C81 C84 O84 -166.7(2) . . . . ?
C83 C81 C84 O84 -48.2(3) . . . . ?
C4 C81 C84 O84 73.5(3) . . . . ?
C83 O83 C85 C86 -77.4(3) . . . . ?
C84 O84 C87 C88 -176.5(3) . . . . ?
C96 C91 C92 C93 56.5(4) . . . . ?
C91 C92 C93 C94 -53.6(4) . . . . ?
C92 C93 C94 C95 51.8(4) . . . . ?
C93 C94 C95 C96 -53.5(4) . . . . ?
C92 C91 C96 C95 -59.8(4) . . . . ?
C94 C95 C96 C91 58.3(4) . . . . ?
