#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/34/4023448.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_4023448
loop_
_publ_author_name
'Hyeon Mo Cho'
'Haim Weissman'
'Jeffrey S. Moore'
_publ_contact_author
; 
Scott R. Wilson 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       srwilson@uiuc.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 244 1708'
_publ_section_title
;
 Synthetic Applications with Use of a Silica-Supported
 Alkyne Metathesis Catalyst
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4256
_journal_page_last               4258
_journal_paper_doi               10.1021/jo8003919
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C60 H84 O6'
_chemical_formula_sum            'C60 H84 O6'
_chemical_formula_weight         901.27
_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
_audit_update_record
; 
2006-04-06   text and data added, srw 
;
_cell_angle_alpha                104.861(3)
_cell_angle_beta                 97.562(3)
_cell_angle_gamma                97.425(3)
_cell_formula_units_Z            4
_cell_length_a                   8.4210(9)
_cell_length_b                   23.793(3)
_cell_length_c                   28.702(3)
_cell_measurement_reflns_used    4658
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.49
_cell_volume                     5429.8(11)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'APEX2 V1.0-27 (Bruker, 2004)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2001)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ga63ja
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.1171
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            69902
_diffrn_reflns_theta_full        25.79
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP (Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_id                ga63ja
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 3 0) scattering planes 
roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1637
_refine_ls_number_reflns         20705
_refine_ls_number_restraints     3224
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1960
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0886P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.2078
_reflns_number_gt                8414
_reflns_number_total             20705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8003919-File005.cif
_cod_data_source_block           ga63jsas
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4023448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5683(4) 0.98055(14) 0.41399(12) 0.0333(9) Uani 1 1 d . A .
C2 C 0.5080(4) 0.93338(14) 0.41612(12) 0.0341(9) Uani 1 1 d . . .
C3 C 0.4357(4) 0.87618(13) 0.41820(12) 0.0311(9) Uani 1 1 d . A .
C4 C 0.4798(4) 0.85692(14) 0.45925(13) 0.0358(9) Uani 1 1 d . . .
H1 H 0.5539 0.8822 0.4855 0.043 Uiso 1 1 calc R . .
C5 C 0.4174(4) 0.80169(14) 0.46223(13) 0.0345(9) Uani 1 1 d D A .
C6 C 0.3012(4) 0.76400(13) 0.42244(13) 0.0346(9) Uani 1 1 d D . .
C7 C 0.2564(4) 0.78324(13) 0.38213(13) 0.0347(9) Uani 1 1 d . A .
H2 H 0.1801 0.7584 0.3562 0.042 Uiso 1 1 calc R . .
C8 C 0.3219(4) 0.83881(13) 0.37883(13) 0.0316(9) Uani 1 1 d . . .
C9 C 0.2752(4) 0.85731(14) 0.33591(15) 0.0342(9) Uani 1 1 d . A .
C10 C 0.2393(4) 0.87339(14) 0.30001(15) 0.0347(9) Uani 1 1 d . . .
C11 C 0.1939(4) 0.89356(13) 0.25791(13) 0.0332(9) Uani 1 1 d . A .
C12 C 0.0799(4) 0.85730(14) 0.21808(13) 0.0356(9) Uani 1 1 d . . .
H3 H 0.0351 0.8198 0.2190 0.043 Uiso 1 1 calc R A .
C13 C 0.0328(4) 0.87617(14) 0.17752(13) 0.0345(9) Uani 1 1 d D A .
C14 C 0.0999(4) 0.93301(14) 0.17633(13) 0.0361(9) Uani 1 1 d D . .
C15 C 0.2139(4) 0.96840(14) 0.21512(12) 0.0366(9) Uani 1 1 d . A .
H4 H 0.2590 1.0056 0.2138 0.044 Uiso 1 1 calc R . .
C16 C 0.2634(4) 0.94998(14) 0.25625(13) 0.0331(9) Uani 1 1 d . . .
C17 C 0.3824(4) 0.98784(14) 0.29615(12) 0.0353(9) Uani 1 1 d . A .
C18 C 0.4825(4) 1.01959(13) 0.32917(12) 0.0339(9) Uani 1 1 d . . .
C19 C 0.6014(4) 1.05611(14) 0.36942(13) 0.0331(9) Uani 1 1 d . A .
C20 C 0.6788(4) 1.11112(13) 0.36762(12) 0.0358(9) Uani 1 1 d . . .
H5 H 0.6541 1.1236 0.3398 0.043 Uiso 1 1 calc R A .
C21 C 0.7913(4) 1.14702(13) 0.40670(13) 0.0363(9) Uani 1 1 d D A .
C22 C 0.8329(4) 1.12825(13) 0.44858(13) 0.0337(9) Uani 1 1 d D . .
C23 C 0.7573(4) 1.07429(13) 0.45049(12) 0.0342(9) Uani 1 1 d . A .
H6 H 0.7834 1.0619 0.4783 0.041 Uiso 1 1 calc R . .
C24 C 0.6410(4) 1.03738(13) 0.41113(13) 0.0337(9) Uani 1 1 d . . .
O1 O 0.4592(3) 0.78072(9) 0.50135(8) 0.0440(7) Uani 1 1 d D . .
C25 C 0.5769(4) 0.82000(14) 0.54044(11) 0.0412(10) Uani 1 1 d D A .
H7 H 0.5369 0.8566 0.5520 0.049 Uiso 1 1 calc R . .
H8 H 0.6767 0.8290 0.5284 0.049 Uiso 1 1 calc R . .
C26 C 0.6120(4) 0.79383(15) 0.58204(12) 0.0487(11) Uani 1 1 d D . .
H9 H 0.6565 0.7580 0.5711 0.058 Uiso 1 1 calc R A .
H10 H 0.5124 0.7838 0.5938 0.058 Uiso 1 1 calc R . .
C27 C 0.7342(5) 0.83862(17) 0.62333(12) 0.0580(12) Uani 1 1 d D A .
H11 H 0.8375 0.8436 0.6121 0.070 Uiso 1 1 calc R . .
H12 H 0.6969 0.8763 0.6292 0.070 Uiso 1 1 calc R . .
C28 C 0.7629(5) 0.82376(19) 0.67079(13) 0.0731(14) Uani 1 1 d D . .
H13 H 0.8072 0.7874 0.6658 0.088 Uiso 1 1 calc R A .
H14 H 0.6598 0.8170 0.6817 0.088 Uiso 1 1 calc R . .
C29 C 0.8794(6) 0.8723(2) 0.71068(15) 0.0916(17) Uani 1 1 d D A .
H15 H 0.9831 0.8782 0.6999 0.110 Uiso 1 1 calc R . .
H16 H 0.8364 0.9088 0.7147 0.110 Uiso 1 1 calc R . .
C30 C 0.9073(7) 0.8599(3) 0.75886(17) 0.143(3) Uani 1 1 d D . .
H17 H 0.9814 0.8922 0.7818 0.171 Uiso 1 1 calc R A .
H18 H 0.9526 0.8244 0.7556 0.171 Uiso 1 1 calc R . .
H30C H 0.8059 0.8552 0.7705 0.171 Uiso 1 1 calc R . .
O2 O 0.2489(19) 0.7081(4) 0.4263(5) 0.039(2) Uani 0.670(7) 1 d PDU A 1
C31 C 0.132(3) 0.6718(5) 0.3849(6) 0.0440(18) Uani 0.670(7) 1 d PDU A 1
H19 H 0.1774 0.6688 0.3552 0.053 Uiso 0.670(7) 1 calc PR A 1
H20 H 0.0352 0.6896 0.3820 0.053 Uiso 0.670(7) 1 calc PR A 1
C32 C 0.089(2) 0.6112(4) 0.3915(4) 0.048(2) Uani 0.670(7) 1 d PDU A 1
H21 H 0.0332 0.6138 0.4194 0.058 Uiso 0.670(7) 1 calc PR A 1
H22 H 0.1869 0.5951 0.3979 0.058 Uiso 0.670(7) 1 calc PR A 1
C33 C -0.0215(17) 0.5707(3) 0.3454(3) 0.049(2) Uani 0.670(7) 1 d PDU A 1
H23 H -0.1215 0.5863 0.3408 0.058 Uiso 0.670(7) 1 calc PR A 1
H24 H 0.0316 0.5719 0.3175 0.058 Uiso 0.670(7) 1 calc PR A 1
C34 C -0.0638(14) 0.5073(3) 0.3456(3) 0.065(2) Uani 0.670(7) 1 d PDU A 1
H25 H -0.1246 0.5056 0.3718 0.078 Uiso 0.670(7) 1 calc PR A 1
H26 H 0.0359 0.4923 0.3523 0.078 Uiso 0.670(7) 1 calc PR A 1
C35 C -0.1631(13) 0.4680(3) 0.2977(3) 0.094(3) Uani 0.670(7) 1 d PDU A 1
H27 H -0.2609 0.4839 0.2905 0.113 Uiso 0.670(7) 1 calc PR A 1
H28 H -0.1008 0.4692 0.2717 0.113 Uiso 0.670(7) 1 calc PR A 1
C36 C -0.2108(10) 0.4052(2) 0.2970(3) 0.116(3) Uani 0.670(7) 1 d PDU A 1
H29 H -0.2775 0.3839 0.2662 0.139 Uiso 0.670(7) 1 calc PR A 1
H30 H -0.2706 0.4034 0.3230 0.139 Uiso 0.670(7) 1 calc PR A 1
H31 H -0.1150 0.3880 0.3014 0.139 Uiso 0.670(7) 1 calc PR A 1
O3 O -0.0755(3) 0.84341(9) 0.13699(8) 0.0419(7) Uani 1 1 d D . .
C37 C -0.1483(4) 0.78523(13) 0.13648(12) 0.0404(10) Uani 1 1 d D A .
H32 H -0.1984 0.7869 0.1653 0.049 Uiso 1 1 calc R . .
H33 H -0.0661 0.7602 0.1367 0.049 Uiso 1 1 calc R . .
C38 C -0.2749(4) 0.76034(13) 0.09081(12) 0.0395(10) Uani 1 1 d D . .
H34 H -0.2248 0.7606 0.0623 0.047 Uiso 1 1 calc R A .
H35 H -0.3583 0.7849 0.0914 0.047 Uiso 1 1 calc R . .
C39 C -0.3518(4) 0.69771(13) 0.08722(12) 0.0413(10) Uani 1 1 d D A .
H37 H -0.2668 0.6739 0.0878 0.050 Uiso 1 1 calc R . .
H38 H -0.4021 0.6981 0.1158 0.050 Uiso 1 1 calc R . .
C40 C -0.4782(4) 0.66888(13) 0.04185(12) 0.0432(10) Uani 1 1 d D . .
H39 H -0.5662 0.6915 0.0421 0.052 Uiso 1 1 calc R A .
H40 H -0.4296 0.6703 0.0133 0.052 Uiso 1 1 calc R . .
C41 C -0.5477(4) 0.60547(14) 0.03730(13) 0.0510(11) Uani 1 1 d D A .
H41 H -0.4596 0.5830 0.0375 0.061 Uiso 1 1 calc R . .
H42 H -0.5982 0.6041 0.0656 0.061 Uiso 1 1 calc R . .
C42 C -0.6718(4) 0.57670(16) -0.00858(13) 0.0642(13) Uani 1 1 d D . .
H43 H -0.7120 0.5368 -0.0092 0.077 Uiso 1 1 calc R A .
H44 H -0.6219 0.5767 -0.0368 0.077 Uiso 1 1 calc R . .
H45 H -0.7604 0.5983 -0.0089 0.077 Uiso 1 1 calc R . .
O4 O 0.0611(12) 0.9507(6) 0.1347(4) 0.0425(17) Uani 0.716(7) 1 d PDU A 1
C43 C -0.1067(12) 0.9575(5) 0.1223(2) 0.0482(18) Uani 0.716(7) 1 d PDU A 1
H46 H -0.1269 0.9937 0.1438 0.058 Uiso 0.716(7) 1 calc PR A 1
H47 H -0.1793 0.9247 0.1264 0.058 Uiso 0.716(7) 1 calc PR A 1
C44 C -0.1362(11) 0.9595(4) 0.0705(2) 0.070(2) Uani 0.716(7) 1 d PDU A 1
H48 H -0.0765 0.9963 0.0684 0.084 Uiso 0.716(7) 1 calc PR A 1
H49 H -0.2509 0.9598 0.0609 0.084 Uiso 0.716(7) 1 calc PR A 1
C45 C -0.0882(10) 0.9094(3) 0.0345(2) 0.0725(19) Uani 0.716(7) 1 d PDU A 1
H50 H 0.0223 0.9060 0.0466 0.087 Uiso 0.716(7) 1 calc PR A 1
H51 H -0.1577 0.8732 0.0338 0.087 Uiso 0.716(7) 1 calc PR A 1
C46 C -0.0964(10) 0.9134(3) -0.0168(2) 0.079(2) Uani 0.716(7) 1 d PDU A 1
H52 H -0.0210 0.9481 -0.0163 0.095 Uiso 0.716(7) 1 calc PR A 1
H53 H -0.2047 0.9196 -0.0281 0.095 Uiso 0.716(7) 1 calc PR A 1
C47 C -0.0597(10) 0.8618(3) -0.0535(2) 0.092(2) Uani 0.716(7) 1 d PDU A 1
H54 H -0.1339 0.8269 -0.0537 0.110 Uiso 0.716(7) 1 calc PR A 1
H55 H 0.0495 0.8559 -0.0427 0.110 Uiso 0.716(7) 1 calc PR A 1
C48 C -0.0719(12) 0.8667(4) -0.1052(2) 0.109(3) Uani 0.716(7) 1 d PDU A 1
H56 H -0.0473 0.8315 -0.1259 0.131 Uiso 0.716(7) 1 calc PR A 1
H57 H 0.0040 0.9002 -0.1058 0.131 Uiso 0.716(7) 1 calc PR A 1
H58 H -0.1802 0.8716 -0.1166 0.131 Uiso 0.716(7) 1 calc PR A 1
O5 O 0.8676(11) 1.20227(15) 0.40929(19) 0.0469(13) Uani 0.822(5) 1 d PDU A 1
C49 C 0.8283(6) 1.22623(16) 0.36914(16) 0.0544(15) Uani 0.822(5) 1 d PDU A 1
H59 H 0.7118 1.2181 0.3578 0.065 Uiso 0.822(5) 1 calc PR A 1
H60 H 0.8810 1.2088 0.3422 0.065 Uiso 0.822(5) 1 calc PR A 1
C50 C 0.8883(7) 1.29245(18) 0.3875(2) 0.0781(18) Uani 0.822(5) 1 d PDU A 1
H61 H 0.8735 1.3098 0.3605 0.094 Uiso 0.822(5) 1 calc PR A 1
H62 H 1.0034 1.3001 0.4010 0.094 Uiso 0.822(5) 1 calc PR A 1
C51 C 0.7943(9) 1.3205(2) 0.4269(2) 0.101(2) Uani 0.822(5) 1 d PDU A 1
H63 H 0.6793 1.3096 0.4132 0.121 Uiso 0.822(5) 1 calc PR A 1
H64 H 0.8130 1.3029 0.4537 0.121 Uiso 0.822(5) 1 calc PR A 1
C52 C 0.8306(10) 1.3847(2) 0.4473(3) 0.124(2) Uani 0.822(5) 1 d PDU A 1
H65 H 0.8315 1.4024 0.4204 0.148 Uiso 0.822(5) 1 calc PR A 1
H66 H 0.9393 1.3951 0.4664 0.148 Uiso 0.822(5) 1 calc PR A 1
C53 C 0.7147(10) 1.4122(3) 0.4794(3) 0.138(3) Uani 0.822(5) 1 d PDU A 1
H67 H 0.6074 1.4048 0.4597 0.165 Uiso 0.822(5) 1 calc PR A 1
H68 H 0.7072 1.3927 0.5050 0.165 Uiso 0.822(5) 1 calc PR A 1
C54 C 0.7627(12) 1.4766(3) 0.5024(3) 0.167(3) Uani 0.822(5) 1 d PDU A 1
H69 H 0.6868 1.4902 0.5231 0.200 Uiso 0.822(5) 1 calc PR A 1
H70 H 0.7627 1.4967 0.4774 0.200 Uiso 0.822(5) 1 calc PR A 1
H71 H 0.8696 1.4846 0.5216 0.200 Uiso 0.822(5) 1 calc PR A 1
O6 O 0.9482(3) 1.16560(9) 0.48442(8) 0.0441(7) Uani 1 1 d D A .
C55 C 0.9910(4) 1.14836(14) 0.52816(12) 0.0388(10) Uani 1 1 d D . .
H72 H 1.0349 1.1120 0.5206 0.047 Uiso 1 1 calc R A .
H73 H 0.8957 1.1420 0.5431 0.047 Uiso 1 1 calc R . .
C56 C 1.1161(4) 1.19729(13) 0.56245(11) 0.0376(9) Uani 1 1 d D A .
H74 H 1.0699 1.2332 0.5697 0.045 Uiso 1 1 calc R . .
H75 H 1.2083 1.2042 0.5464 0.045 Uiso 1 1 calc R . .
C57 C 1.1747(4) 1.18371(14) 0.60985(11) 0.0388(10) Uani 1 1 d D . .
H76 H 1.0831 1.1783 0.6264 0.047 Uiso 1 1 calc R A .
H77 H 1.2166 1.1469 0.6024 0.047 Uiso 1 1 calc R . .
C58 C 1.3057(4) 1.23146(14) 0.64397(11) 0.0386(10) Uani 1 1 d D A .
H78 H 1.3954 1.2377 0.6268 0.046 Uiso 1 1 calc R . .
H79 H 1.2623 1.2679 0.6520 0.046 Uiso 1 1 calc R . .
C59 C 1.3703(4) 1.21837(15) 0.69091(12) 0.0446(10) Uani 1 1 d D . .
H80 H 1.4134 1.1818 0.6831 0.054 Uiso 1 1 calc R A .
H81 H 1.2815 1.2128 0.7085 0.054 Uiso 1 1 calc R . .
C60 C 1.5028(4) 1.26712(15) 0.72382(13) 0.0570(12) Uani 1 1 d D A .
H82 H 1.5403 1.2564 0.7529 0.068 Uiso 1 1 calc R . .
H83 H 1.4601 1.3032 0.7326 0.068 Uiso 1 1 calc R . .
H84 H 1.5918 1.2726 0.7068 0.068 Uiso 1 1 calc R . .
C61 C -0.0570(4) 0.60452(15) 0.03281(15) 0.0383(10) Uani 1 1 d . . .
C62 C -0.0048(4) 0.59109(14) 0.06836(15) 0.0371(10) Uani 1 1 d . . .
C63 C 0.0584(4) 0.57596(14) 0.11164(13) 0.0365(9) Uani 1 1 d . . .
C64 C 0.0065(4) 0.52015(14) 0.11739(14) 0.0397(10) Uani 1 1 d . B .
H85 H -0.0662 0.4924 0.0923 0.048 Uiso 1 1 calc R . .
C65 C 0.0604(4) 0.50541(14) 0.15933(14) 0.0402(10) Uani 1 1 d D . .
C66 C 0.1744(4) 0.54625(15) 0.19688(13) 0.0391(10) Uani 1 1 d D B .
C67 C 0.2267(4) 0.60112(14) 0.19100(13) 0.0390(10) Uani 1 1 d . . .
H86 H 0.3020 0.6283 0.2158 0.047 Uiso 1 1 calc R B .
C68 C 0.1701(4) 0.61716(14) 0.14904(13) 0.0341(9) Uani 1 1 d . B .
C69 C 0.2250(4) 0.67497(15) 0.14466(12) 0.0363(9) Uani 1 1 d . . .
C70 C 0.2710(4) 0.72290(14) 0.14078(12) 0.0345(9) Uani 1 1 d . B .
C71 C 0.3262(4) 0.78028(13) 0.13530(13) 0.0337(9) Uani 1 1 d . . .
C72 C 0.4447(4) 0.82068(13) 0.17194(12) 0.0353(9) Uani 1 1 d . B .
H87 H 0.4851 0.8102 0.1997 0.042 Uiso 1 1 calc R . .
C73 C 0.5016(4) 0.87563(14) 0.16719(13) 0.0349(9) Uani 1 1 d D . .
C74 C 0.4385(4) 0.89178(13) 0.12577(14) 0.0381(10) Uani 1 1 d D B .
C75 C 0.3222(4) 0.85307(14) 0.08988(13) 0.0399(10) Uani 1 1 d . . .
H88 H 0.2803 0.8643 0.0627 0.048 Uiso 1 1 calc R B .
C76 C 0.2657(4) 0.79641(13) 0.09384(13) 0.0343(9) Uani 1 1 d . B .
C77 C 0.1468(4) 0.75545(14) 0.05527(12) 0.0368(9) Uani 1 1 d . . .
C78 C 0.0496(4) 0.72036(14) 0.02348(13) 0.0389(10) Uani 1 1 d . B .
C79 C -0.0686(4) 0.67806(15) -0.01356(13) 0.0374(9) Uani 1 1 d . . .
C80 C -0.1335(4) 0.69291(15) -0.05525(14) 0.0450(10) Uani 1 1 d . B .
H89 H -0.0998 0.7304 -0.0582 0.054 Uiso 1 1 calc R . .
C81 C -0.2465(4) 0.65334(15) -0.09228(14) 0.0455(10) Uani 1 1 d D . .
C82 C -0.3005(4) 0.59668(15) -0.08756(14) 0.0415(10) Uani 1 1 d D B .
C83 C -0.2362(4) 0.58198(14) -0.04640(13) 0.0387(10) Uani 1 1 d . . .
H90 H -0.2714 0.5447 -0.0433 0.046 Uiso 1 1 calc R B .
C84 C -0.1199(4) 0.62150(14) -0.00928(13) 0.0359(9) Uani 1 1 d . B .
O7 O 0.020(2) 0.4503(5) 0.1673(6) 0.048(3) Uani 0.566(8) 1 d PDU B 1
C85 C -0.104(3) 0.4086(6) 0.1317(6) 0.048(2) Uani 0.566(8) 1 d PDU B 1
H91 H -0.0657 0.3967 0.1009 0.058 Uiso 0.566(8) 1 calc PR B 1
H92 H -0.1997 0.4266 0.1263 0.058 Uiso 0.566(8) 1 calc PR B 1
C86 C -0.149(2) 0.3551(5) 0.1497(5) 0.070(3) Uani 0.566(8) 1 d PDU B 1
H93 H -0.1902 0.3666 0.1801 0.084 Uiso 0.566(8) 1 calc PR B 1
H94 H -0.0542 0.3371 0.1554 0.084 Uiso 0.566(8) 1 calc PR B 1
C87 C -0.2812(17) 0.3111(4) 0.1099(4) 0.089(3) Uani 0.566(8) 1 d PDU B 1
H95 H -0.3767 0.3296 0.1073 0.107 Uiso 0.566(8) 1 calc PR B 1
H96 H -0.2424 0.3060 0.0790 0.107 Uiso 0.566(8) 1 calc PR B 1
C88 C -0.3322(14) 0.2542(4) 0.1148(3) 0.118(3) Uani 0.566(8) 1 d PDU B 1
H97 H -0.3705 0.2584 0.1458 0.141 Uiso 0.566(8) 1 calc PR B 1
H98 H -0.2389 0.2342 0.1160 0.141 Uiso 0.566(8) 1 calc PR B 1
C89 C -0.4670(12) 0.2150(4) 0.0738(4) 0.130(3) Uani 0.566(8) 1 d PDU B 1
H99 H -0.5187 0.1833 0.0850 0.156 Uiso 0.566(8) 1 calc PR B 1
H100 H -0.5488 0.2384 0.0668 0.156 Uiso 0.566(8) 1 calc PR B 1
C90 C -0.4089(15) 0.1897(5) 0.0289(3) 0.129(4) Uani 0.566(8) 1 d PDU B 1
H101 H -0.4907 0.1583 0.0079 0.155 Uiso 0.566(8) 1 calc PR B 1
H102 H -0.3116 0.1744 0.0365 0.155 Uiso 0.566(8) 1 calc PR B 1
H103 H -0.3858 0.2196 0.0126 0.155 Uiso 0.566(8) 1 calc PR B 1
O8 O 0.2356(10) 0.5275(5) 0.2368(2) 0.049(2) Uani 0.708(6) 1 d PDU B 1
C91 C 0.339(2) 0.5739(5) 0.2747(4) 0.0532(18) Uani 0.708(6) 1 d PDU B 1
H104 H 0.2799 0.6058 0.2856 0.064 Uiso 0.708(6) 1 calc PR B 1
H105 H 0.4314 0.5893 0.2619 0.064 Uiso 0.708(6) 1 calc PR B 1
C92 C 0.3997(14) 0.5520(3) 0.3176(3) 0.0526(17) Uani 0.708(6) 1 d PDU B 1
H106 H 0.4616 0.5208 0.3071 0.063 Uiso 0.708(6) 1 calc PR B 1
H107 H 0.3080 0.5360 0.3302 0.063 Uiso 0.708(6) 1 calc PR B 1
C93 C 0.5060(12) 0.6025(3) 0.3575(2) 0.061(2) Uani 0.708(6) 1 d PDU B 1
H108 H 0.5982 0.6168 0.3441 0.074 Uiso 0.708(6) 1 calc PR B 1
H109 H 0.4442 0.6343 0.3652 0.074 Uiso 0.708(6) 1 calc PR B 1
C94 C 0.5693(9) 0.5903(3) 0.4037(2) 0.072(2) Uani 0.708(6) 1 d PDU B 1
H110 H 0.6363 0.5600 0.3968 0.087 Uiso 0.708(6) 1 calc PR B 1
H111 H 0.4785 0.5752 0.4172 0.087 Uiso 0.708(6) 1 calc PR B 1
C95 C 0.6698(10) 0.6448(3) 0.4420(2) 0.086(2) Uani 0.708(6) 1 d PDU B 1
H112 H 0.7583 0.6602 0.4279 0.103 Uiso 0.708(6) 1 calc PR B 1
H113 H 0.6015 0.6747 0.4488 0.103 Uiso 0.708(6) 1 calc PR B 1
C96 C 0.7387(9) 0.6358(3) 0.4887(2) 0.116(3) Uani 0.708(6) 1 d PDU B 1
H114 H 0.8023 0.6721 0.5094 0.139 Uiso 0.708(6) 1 calc PR B 1
H115 H 0.8066 0.6061 0.4828 0.139 Uiso 0.708(6) 1 calc PR B 1
H116 H 0.6523 0.6232 0.5044 0.139 Uiso 0.708(6) 1 calc PR B 1
O9 O 0.6172(3) 0.91739(9) 0.20083(8) 0.0412(7) Uani 1 1 d D B .
C97 C 0.6781(4) 0.90392(14) 0.24500(12) 0.0378(9) Uani 1 1 d D . .
H117 H 0.7261 0.8685 0.2372 0.045 Uiso 1 1 calc R B .
H118 H 0.5897 0.8969 0.2624 0.045 Uiso 1 1 calc R . .
C98 C 0.8038(4) 0.95477(13) 0.27653(11) 0.0379(10) Uani 1 1 d D B .
H119 H 0.7565 0.9905 0.2829 0.045 Uiso 1 1 calc R . .
H120 H 0.8936 0.9606 0.2594 0.045 Uiso 1 1 calc R . .
C99 C 0.8664(4) 0.94331(14) 0.32474(11) 0.0390(10) Uani 1 1 d D . .
H121 H 0.7755 0.9377 0.3416 0.047 Uiso 1 1 calc R B .
H122 H 0.9103 0.9069 0.3178 0.047 Uiso 1 1 calc R . .
C100 C 0.9960(4) 0.99184(14) 0.35862(11) 0.0400(10) Uani 1 1 d D B .
H123 H 0.9529 1.0284 0.3654 0.048 Uiso 1 1 calc R . .
H124 H 1.0878 0.9972 0.3421 0.048 Uiso 1 1 calc R . .
C101 C 1.0549(4) 0.97962(15) 0.40657(12) 0.0466(11) Uani 1 1 d D . .
H125 H 1.0992 0.9433 0.3998 0.056 Uiso 1 1 calc R B .
H126 H 0.9629 0.9739 0.4230 0.056 Uiso 1 1 calc R . .
C102 C 1.1835(4) 1.02876(15) 0.44064(13) 0.0552(12) Uani 1 1 d D B .
H127 H 1.2171 1.0183 0.4701 0.066 Uiso 1 1 calc R . .
H128 H 1.1393 1.0646 0.4485 0.066 Uiso 1 1 calc R . .
H129 H 1.2754 1.0345 0.4248 0.066 Uiso 1 1 calc R . .
O10 O 0.5056(14) 0.9469(3) 0.1245(3) 0.0464(19) Uani 0.797(4) 1 d PDU B 1
C103 C 0.4178(12) 0.9767(2) 0.0943(2) 0.0511(17) Uani 0.797(4) 1 d PDU B 1
H130 H 0.3062 0.9749 0.0996 0.061 Uiso 0.797(4) 1 calc PR B 1
H131 H 0.4176 0.9580 0.0600 0.061 Uiso 0.797(4) 1 calc PR B 1
C104 C 0.5026(9) 1.0398(2) 0.10834(18) 0.0548(16) Uani 0.797(4) 1 d PDU B 1
H132 H 0.4483 1.0604 0.0876 0.066 Uiso 0.797(4) 1 calc PR B 1
H133 H 0.6135 1.0406 0.1023 0.066 Uiso 0.797(4) 1 calc PR B 1
C105 C 0.5059(8) 1.0724(2) 0.16165(19) 0.0653(17) Uani 0.797(4) 1 d PDU B 1
H134 H 0.3949 1.0728 0.1673 0.078 Uiso 0.797(4) 1 calc PR B 1
H135 H 0.5565 1.0509 0.1823 0.078 Uiso 0.797(4) 1 calc PR B 1
C106 C 0.5956(7) 1.13507(18) 0.17665(17) 0.0727(17) Uani 0.797(4) 1 d PDU B 1
H136 H 0.7014 1.1348 0.1668 0.087 Uiso 0.797(4) 1 calc PR B 1
H137 H 0.5367 1.1574 0.1585 0.087 Uiso 0.797(4) 1 calc PR B 1
C107 C 0.6205(12) 1.1672(2) 0.2303(2) 0.102(2) Uani 0.797(4) 1 d PDU B 1
H138 H 0.5152 1.1670 0.2405 0.122 Uiso 0.797(4) 1 calc PR B 1
H139 H 0.6824 1.1457 0.2485 0.122 Uiso 0.797(4) 1 calc PR B 1
C108 C 0.7061(9) 1.2294(2) 0.2434(2) 0.122(3) Uani 0.797(4) 1 d PDU B 1
H140 H 0.7104 1.2475 0.2776 0.147 Uiso 0.797(4) 1 calc PR B 1
H141 H 0.6485 1.2508 0.2246 0.147 Uiso 0.797(4) 1 calc PR B 1
H142 H 0.8147 1.2300 0.2365 0.147 Uiso 0.797(4) 1 calc PR B 1
O11 O -0.306(2) 0.6619(3) -0.1353(2) 0.062(2) Uani 0.609(4) 1 d PDU B 1
C109 C -0.2572(9) 0.7174(3) -0.1448(2) 0.071(2) Uani 0.609(4) 1 d PDU B 1
H143 H -0.1396 0.7268 -0.1397 0.086 Uiso 0.609(4) 1 calc PR B 1
H144 H -0.2967 0.7485 -0.1227 0.086 Uiso 0.609(4) 1 calc PR B 1
C110 C -0.3269(10) 0.7126(3) -0.1967(2) 0.083(2) Uani 0.609(4) 1 d PDU B 1
H145 H -0.3161 0.7517 -0.2015 0.100 Uiso 0.609(4) 1 calc PR B 1
H146 H -0.4419 0.6964 -0.2028 0.100 Uiso 0.609(4) 1 calc PR B 1
C111 C -0.2435(11) 0.6737(4) -0.2333(2) 0.097(3) Uani 0.609(4) 1 d PDU B 1
H147 H -0.1303 0.6916 -0.2288 0.116 Uiso 0.609(4) 1 calc PR B 1
H148 H -0.2468 0.6356 -0.2268 0.116 Uiso 0.609(4) 1 calc PR B 1
C112 C -0.3206(14) 0.6647(5) -0.2857(2) 0.112(3) Uani 0.609(4) 1 d PDU B 1
H149 H -0.3238 0.7030 -0.2914 0.134 Uiso 0.609(4) 1 calc PR B 1
H150 H -0.4320 0.6447 -0.2906 0.134 Uiso 0.609(4) 1 calc PR B 1
C113 C -0.2346(12) 0.6294(5) -0.3232(3) 0.136(3) Uani 0.609(4) 1 d PDU B 1
H151 H -0.1256 0.6507 -0.3199 0.163 Uiso 0.609(4) 1 calc PR B 1
H152 H -0.2249 0.5921 -0.3163 0.163 Uiso 0.609(4) 1 calc PR B 1
C114 C -0.3190(19) 0.6174(6) -0.3749(3) 0.148(4) Uani 0.609(4) 1 d PDU B 1
H153 H -0.2569 0.5958 -0.3967 0.178 Uiso 0.609(4) 1 calc PR B 1
H154 H -0.3291 0.6541 -0.3822 0.178 Uiso 0.609(4) 1 calc PR B 1
H155 H -0.4251 0.5946 -0.3789 0.178 Uiso 0.609(4) 1 calc PR B 1
O12 O -0.4166(3) 0.56149(9) -0.12430(9) 0.0531(8) Uani 1 1 d D . .
C115 C -0.4717(4) 0.50247(13) -0.12257(12) 0.0452(10) Uani 1 1 d D B .
H156 H -0.5219 0.5033 -0.0939 0.054 Uiso 1 1 calc R . .
H157 H -0.3810 0.4813 -0.1210 0.054 Uiso 1 1 calc R . .
C116 C -0.5930(4) 0.47288(13) -0.16831(12) 0.0422(10) Uani 1 1 d D . .
H158 H -0.5409 0.4726 -0.1965 0.051 Uiso 1 1 calc R B .
H159 H -0.6808 0.4954 -0.1698 0.051 Uiso 1 1 calc R . .
C117 C -0.6633(4) 0.40980(13) -0.17061(12) 0.0445(10) Uani 1 1 d D B .
H160 H -0.5759 0.3870 -0.1702 0.053 Uiso 1 1 calc R . .
H161 H -0.7121 0.4100 -0.1418 0.053 Uiso 1 1 calc R . .
C118 C -0.7899(4) 0.38034(13) -0.21584(12) 0.0451(10) Uani 1 1 d D . .
H162 H -0.7397 0.3790 -0.2446 0.054 Uiso 1 1 calc R B .
H163 H -0.8747 0.4042 -0.2169 0.054 Uiso 1 1 calc R . .
C119 C -0.8667(4) 0.31831(14) -0.21817(13) 0.0502(11) Uani 1 1 d D B .
H164 H -0.9180 0.3194 -0.1897 0.060 Uiso 1 1 calc R . .
H165 H -0.7826 0.2941 -0.2173 0.060 Uiso 1 1 calc R . .
C120 C -0.9927(4) 0.29048(15) -0.26414(13) 0.0566(12) Uani 1 1 d D . .
H166 H -1.0388 0.2514 -0.2642 0.068 Uiso 1 1 calc R B .
H167 H -0.9419 0.2885 -0.2924 0.068 Uiso 1 1 calc R . .
H168 H -1.0771 0.3139 -0.2649 0.068 Uiso 1 1 calc R . .
O13 O -0.314(3) 0.6736(5) -0.1304(3) 0.057(3) Uani 0.391(4) 1 d PDU B 2
C121 C -0.3279(13) 0.6356(4) -0.1791(3) 0.064(3) Uani 0.391(4) 1 d PDU B 2
H169 H -0.4355 0.6118 -0.1894 0.077 Uiso 0.391(4) 1 calc PR B 2
H170 H -0.2487 0.6093 -0.1797 0.077 Uiso 0.391(4) 1 calc PR B 2
C122 C -0.299(2) 0.6728(5) -0.2128(3) 0.082(3) Uani 0.391(4) 1 d PDU B 2
H171 H -0.1878 0.6940 -0.2036 0.099 Uiso 0.391(4) 1 calc PR B 2
H172 H -0.3710 0.7016 -0.2094 0.099 Uiso 0.391(4) 1 calc PR B 2
C123 C -0.326(2) 0.6359(5) -0.2664(3) 0.098(3) Uani 0.391(4) 1 d PDU B 2
H173 H -0.2528 0.6074 -0.2699 0.118 Uiso 0.391(4) 1 calc PR B 2
H174 H -0.4364 0.6144 -0.2756 0.118 Uiso 0.391(4) 1 calc PR B 2
C124 C -0.298(3) 0.6735(6) -0.3005(3) 0.118(3) Uani 0.391(4) 1 d PDU B 2
H175 H -0.1816 0.6870 -0.2964 0.142 Uiso 0.391(4) 1 calc PR B 2
H176 H -0.3480 0.7082 -0.2905 0.142 Uiso 0.391(4) 1 calc PR B 2
C125 C -0.361(2) 0.6441(7) -0.3540(3) 0.139(4) Uani 0.391(4) 1 d PDU B 2
H177 H -0.4781 0.6331 -0.3585 0.167 Uiso 0.391(4) 1 calc PR B 2
H178 H -0.3380 0.6725 -0.3722 0.167 Uiso 0.391(4) 1 calc PR B 2
C126 C -0.291(3) 0.5909(8) -0.3746(6) 0.146(4) Uani 0.391(4) 1 d PDU B 2
H179 H -0.3456 0.5723 -0.4076 0.175 Uiso 0.391(4) 1 calc PR B 2
H180 H -0.3054 0.5639 -0.3552 0.175 Uiso 0.391(4) 1 calc PR B 2
H181 H -0.1774 0.6022 -0.3744 0.175 Uiso 0.391(4) 1 calc PR B 2
O14 O 0.231(4) 0.7123(8) 0.4297(10) 0.041(4) Uani 0.330(7) 1 d PDU A 2
C127 C 0.131(7) 0.6699(11) 0.3876(12) 0.043(3) Uani 0.330(7) 1 d PDU A 2
H182 H 0.1900 0.6634 0.3602 0.052 Uiso 0.330(7) 1 calc PR A 2
H183 H 0.0333 0.6845 0.3781 0.052 Uiso 0.330(7) 1 calc PR A 2
C128 C 0.088(5) 0.6130(8) 0.4002(9) 0.047(3) Uani 0.330(7) 1 d PDU A 2
H184 H 0.0364 0.6203 0.4290 0.057 Uiso 0.330(7) 1 calc PR A 2
H185 H 0.1861 0.5974 0.4077 0.057 Uiso 0.330(7) 1 calc PR A 2
C129 C -0.027(4) 0.5677(7) 0.3576(7) 0.054(3) Uani 0.330(7) 1 d PDU A 2
H186 H -0.1293 0.5820 0.3526 0.065 Uiso 0.330(7) 1 calc PR A 2
H187 H 0.0194 0.5646 0.3281 0.065 Uiso 0.330(7) 1 calc PR A 2
C130 C -0.062(3) 0.5074(6) 0.3647(5) 0.064(4) Uani 0.330(7) 1 d PDU A 2
H188 H -0.0947 0.5111 0.3965 0.077 Uiso 0.330(7) 1 calc PR A 2
H189 H 0.0367 0.4907 0.3650 0.077 Uiso 0.330(7) 1 calc PR A 2
C131 C -0.1945(19) 0.4650(6) 0.3258(5) 0.089(3) Uani 0.330(7) 1 d PDU A 2
H190 H -0.2110 0.4275 0.3336 0.107 Uiso 0.330(7) 1 calc PR A 2
H191 H -0.2953 0.4805 0.3268 0.107 Uiso 0.330(7) 1 calc PR A 2
C132 C -0.158(3) 0.4545(8) 0.2754(4) 0.106(4) Uani 0.330(7) 1 d PDU A 2
H192 H -0.2475 0.4284 0.2527 0.127 Uiso 0.330(7) 1 calc PR A 2
H193 H -0.0616 0.4368 0.2735 0.127 Uiso 0.330(7) 1 calc PR A 2
H194 H -0.1404 0.4913 0.2674 0.127 Uiso 0.330(7) 1 calc PR A 2
O15 O 0.204(3) 0.5333(11) 0.2407(6) 0.044(4) Uani 0.292(6) 1 d PDU B 2
C133 C 0.343(5) 0.5672(12) 0.2754(9) 0.054(3) Uani 0.292(6) 1 d PDU B 2
H195 H 0.3223 0.6066 0.2895 0.065 Uiso 0.292(6) 1 calc PR B 2
H196 H 0.4364 0.5706 0.2590 0.065 Uiso 0.292(6) 1 calc PR B 2
C134 C 0.380(4) 0.5376(9) 0.3153(7) 0.060(3) Uani 0.292(6) 1 d PDU B 2
H197 H 0.4233 0.5021 0.3027 0.072 Uiso 0.292(6) 1 calc PR B 2
H198 H 0.2805 0.5266 0.3271 0.072 Uiso 0.292(6) 1 calc PR B 2
C135 C 0.504(3) 0.5808(8) 0.3575(6) 0.068(3) Uani 0.292(6) 1 d PDU B 2
H199 H 0.6048 0.5883 0.3456 0.081 Uiso 0.292(6) 1 calc PR B 2
H200 H 0.4641 0.6179 0.3664 0.081 Uiso 0.292(6) 1 calc PR B 2
C136 C 0.539(2) 0.5613(6) 0.4020(5) 0.078(4) Uani 0.292(6) 1 d PDU B 2
H201 H 0.5717 0.5228 0.3927 0.094 Uiso 0.292(6) 1 calc PR B 2
H202 H 0.4403 0.5567 0.4154 0.094 Uiso 0.292(6) 1 calc PR B 2
C137 C 0.6717(19) 0.6026(7) 0.4419(5) 0.096(3) Uani 0.292(6) 1 d PDU B 2
H203 H 0.6967 0.5834 0.4674 0.115 Uiso 0.292(6) 1 calc PR B 2
H204 H 0.7694 0.6090 0.4282 0.115 Uiso 0.292(6) 1 calc PR B 2
C138 C 0.628(2) 0.6605(6) 0.4643(7) 0.097(4) Uani 0.292(6) 1 d PDU B 2
H205 H 0.7178 0.6847 0.4880 0.116 Uiso 0.292(6) 1 calc PR B 2
H206 H 0.5355 0.6548 0.4801 0.116 Uiso 0.292(6) 1 calc PR B 2
H207 H 0.6008 0.6796 0.4394 0.116 Uiso 0.292(6) 1 calc PR B 2
O16 O -0.001(3) 0.4542(7) 0.1682(8) 0.045(3) Uani 0.434(8) 1 d PDU B 2
C139 C -0.110(4) 0.4148(7) 0.1269(8) 0.049(3) Uani 0.434(8) 1 d PDU B 2
H208 H -0.0569 0.4082 0.0984 0.059 Uiso 0.434(8) 1 calc PR B 2
H209 H -0.2056 0.4320 0.1198 0.059 Uiso 0.434(8) 1 calc PR B 2
C140 C -0.160(3) 0.3569(6) 0.1377(6) 0.065(3) Uani 0.434(8) 1 d PDU B 2
H210 H -0.2160 0.3630 0.1655 0.078 Uiso 0.434(8) 1 calc PR B 2
H211 H -0.0649 0.3396 0.1452 0.078 Uiso 0.434(8) 1 calc PR B 2
C141 C -0.274(2) 0.3153(5) 0.0914(5) 0.076(3) Uani 0.434(8) 1 d PDU B 2
H212 H -0.3782 0.3290 0.0892 0.091 Uiso 0.434(8) 1 calc PR B 2
H213 H -0.2288 0.3196 0.0629 0.091 Uiso 0.434(8) 1 calc PR B 2
C142 C -0.3045(18) 0.2540(5) 0.0885(5) 0.108(3) Uani 0.434(8) 1 d PDU B 2
H214 H -0.3408 0.2495 0.1183 0.130 Uiso 0.434(8) 1 calc PR B 2
H215 H -0.2032 0.2389 0.0869 0.130 Uiso 0.434(8) 1 calc PR B 2
C143 C -0.4316(19) 0.2168(5) 0.0444(5) 0.123(4) Uani 0.434(8) 1 d PDU B 2
H216 H -0.5360 0.2291 0.0477 0.148 Uiso 0.434(8) 1 calc PR B 2
H217 H -0.4010 0.2241 0.0148 0.148 Uiso 0.434(8) 1 calc PR B 2
C144 C -0.4480(19) 0.1534(4) 0.0398(5) 0.139(4) Uani 0.434(8) 1 d PDU B 2
H218 H -0.5307 0.1322 0.0124 0.167 Uiso 0.434(8) 1 calc PR B 2
H219 H -0.4776 0.1460 0.0692 0.167 Uiso 0.434(8) 1 calc PR B 2
H220 H -0.3464 0.1406 0.0350 0.167 Uiso 0.434(8) 1 calc PR B 2
O17 O 0.076(3) 0.9566(16) 0.1379(9) 0.048(4) Uani 0.284(7) 1 d PDU A 2
C145 C -0.087(3) 0.9626(12) 0.1195(5) 0.054(3) Uani 0.284(7) 1 d PDU A 2
H221 H -0.1100 1.0008 0.1363 0.065 Uiso 0.284(7) 1 calc PR A 2
H222 H -0.1653 0.9321 0.1246 0.065 Uiso 0.284(7) 1 calc PR A 2
C146 C -0.098(3) 0.9568(7) 0.0655(5) 0.063(3) Uani 0.284(7) 1 d PDU A 2
H223 H 0.0051 0.9749 0.0596 0.076 Uiso 0.284(7) 1 calc PR A 2
H224 H -0.1814 0.9776 0.0551 0.076 Uiso 0.284(7) 1 calc PR A 2
C147 C -0.136(3) 0.8925(7) 0.0356(5) 0.079(3) Uani 0.284(7) 1 d PDU A 2
H225 H -0.0530 0.8722 0.0469 0.095 Uiso 0.284(7) 1 calc PR A 2
H226 H -0.2388 0.8750 0.0421 0.095 Uiso 0.284(7) 1 calc PR A 2
C148 C -0.1484(16) 0.8820(9) -0.0185(4) 0.082(3) Uani 0.284(7) 1 d PDU A 2
H227 H -0.2184 0.9074 -0.0290 0.099 Uiso 0.284(7) 1 calc PR A 2
H228 H -0.2002 0.8415 -0.0345 0.099 Uiso 0.284(7) 1 calc PR A 2
C149 C 0.0109(16) 0.8927(10) -0.0358(5) 0.089(3) Uani 0.284(7) 1 d PDU A 2
H229 H 0.0557 0.9344 -0.0231 0.106 Uiso 0.284(7) 1 calc PR A 2
H230 H 0.0856 0.8714 -0.0217 0.106 Uiso 0.284(7) 1 calc PR A 2
C150 C 0.005(2) 0.8755(11) -0.0896(5) 0.093(4) Uani 0.284(7) 1 d PDU A 2
H231 H 0.1124 0.8831 -0.0967 0.111 Uiso 0.284(7) 1 calc PR A 2
H232 H -0.0635 0.8981 -0.1041 0.111 Uiso 0.284(7) 1 calc PR A 2
H233 H -0.0390 0.8343 -0.1029 0.111 Uiso 0.284(7) 1 calc PR A 2
O18 O 0.486(6) 0.9501(11) 0.1271(14) 0.048(4) Uani 0.203(4) 1 d PDU B 2
C151 C 0.422(5) 0.9656(7) 0.0840(9) 0.048(4) Uani 0.203(4) 1 d PDU B 2
H234 H 0.3046 0.9591 0.0791 0.057 Uiso 0.203(4) 1 calc PR B 2
H235 H 0.4556 0.9413 0.0554 0.057 Uiso 0.203(4) 1 calc PR B 2
C152 C 0.488(4) 1.0298(7) 0.0908(5) 0.056(3) Uani 0.203(4) 1 d PDU B 2
H236 H 0.4299 1.0432 0.0653 0.067 Uiso 0.203(4) 1 calc PR B 2
H237 H 0.6017 1.0344 0.0880 0.067 Uiso 0.203(4) 1 calc PR B 2
C153 C 0.468(3) 1.0675(10) 0.1407(6) 0.063(4) Uani 0.203(4) 1 d PDU B 2
H238 H 0.4480 1.1057 0.1374 0.076 Uiso 0.203(4) 1 calc PR B 2
H239 H 0.3722 1.0490 0.1501 0.076 Uiso 0.203(4) 1 calc PR B 2
C154 C 0.608(2) 1.0771(8) 0.1809(5) 0.075(4) Uani 0.203(4) 1 d PDU B 2
H240 H 0.7056 1.0921 0.1703 0.090 Uiso 0.203(4) 1 calc PR B 2
H241 H 0.6213 1.0393 0.1863 0.090 Uiso 0.203(4) 1 calc PR B 2
C155 C 0.594(3) 1.1193(8) 0.2291(5) 0.088(4) Uani 0.203(4) 1 d PDU B 2
H242 H 0.5005 1.1033 0.2410 0.105 Uiso 0.203(4) 1 calc PR B 2
H243 H 0.6899 1.1220 0.2529 0.105 Uiso 0.203(4) 1 calc PR B 2
C156 C 0.577(5) 1.1801(8) 0.2257(11) 0.095(4) Uani 0.203(4) 1 d PDU B 2
H244 H 0.6384 1.2088 0.2544 0.114 Uiso 0.203(4) 1 calc PR B 2
H245 H 0.4640 1.1842 0.2233 0.114 Uiso 0.203(4) 1 calc PR B 2
H246 H 0.6160 1.1862 0.1972 0.114 Uiso 0.203(4) 1 calc PR B 2
O19 O 0.875(6) 1.1955(6) 0.3992(10) 0.055(4) Uani 0.178(5) 1 d PDU A 2
C157 C 0.884(3) 1.2511(7) 0.4349(6) 0.063(4) Uani 0.178(5) 1 d PDU A 2
H247 H 0.9706 1.2558 0.4622 0.076 Uiso 0.178(5) 1 calc PR A 2
H248 H 0.7824 1.2529 0.4472 0.076 Uiso 0.178(5) 1 calc PR A 2
C158 C 0.917(3) 1.2993(7) 0.4102(10) 0.089(4) Uani 0.178(5) 1 d PDU A 2
H249 H 0.9189 1.2819 0.3758 0.107 Uiso 0.178(5) 1 calc PR A 2
H250 H 1.0233 1.3231 0.4249 0.107 Uiso 0.178(5) 1 calc PR A 2
C159 C 0.787(3) 1.3384(8) 0.4153(11) 0.105(4) Uani 0.178(5) 1 d PDU A 2
H251 H 0.7190 1.3309 0.3835 0.125 Uiso 0.178(5) 1 calc PR A 2
H252 H 0.7181 1.3272 0.4371 0.125 Uiso 0.178(5) 1 calc PR A 2
C160 C 0.851(4) 1.4029(7) 0.4341(14) 0.125(5) Uani 0.178(5) 1 d PDU A 2
H253 H 0.8179 1.4217 0.4091 0.150 Uiso 0.178(5) 1 calc PR A 2
H254 H 0.9686 1.4086 0.4401 0.150 Uiso 0.178(5) 1 calc PR A 2
C161 C 0.794(4) 1.4333(13) 0.4808(10) 0.142(4) Uani 0.178(5) 1 d PDU A 2
H255 H 0.7550 1.4036 0.4963 0.170 Uiso 0.178(5) 1 calc PR A 2
H256 H 0.8864 1.4594 0.5032 0.170 Uiso 0.178(5) 1 calc PR A 2
C162 C 0.663(4) 1.4680(16) 0.4728(14) 0.153(5) Uani 0.178(5) 1 d PDU A 2
H257 H 0.5946 1.4680 0.4970 0.184 Uiso 0.178(5) 1 calc PR A 2
H258 H 0.5995 1.4504 0.4408 0.184 Uiso 0.178(5) 1 calc PR A 2
H259 H 0.7109 1.5078 0.4754 0.184 Uiso 0.178(5) 1 calc PR A 2
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -2.00 1.00 0.0200
-1.00 1.00 -1.00 0.2400
0.00 1.00 -1.00 0.0700
0.00 1.00 0.00 0.0400
0.00 -1.00 2.00 0.0800
-1.00 -2.00 -2.00 0.1500
-1.00 0.00 3.00 0.2100
1.00 4.00 2.00 0.0500
0.00 -1.00 -1.00 0.0900
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
C2 C1 C24 179.7(4) . . ?
C1 C2 C3 179.4(4) . . ?
C4 C3 C8 119.2(3) . . ?
C4 C3 C2 120.2(3) . . ?
C8 C3 C2 120.5(3) . . ?
C5 C4 C3 122.2(3) . . ?
C5 C4 H1 118.9 . . ?
C3 C4 H1 118.9 . . ?
O1 C5 C4 124.1(3) . . ?
O1 C5 C6 117.4(3) . . ?
C4 C5 C6 118.5(3) . . ?
O14 C6 C7 124.8(11) . . ?
C7 C6 O2 124.6(6) . . ?
O14 C6 C5 115.7(11) . . ?
C7 C6 C5 119.3(3) . . ?
O2 C6 C5 116.0(6) . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 H2 118.9 . . ?
C8 C7 H2 118.9 . . ?
C7 C8 C3 118.6(3) . . ?
C7 C8 C9 120.9(3) . . ?
C3 C8 C9 120.4(3) . . ?
C10 C9 C8 178.7(3) . . ?
C9 C10 C11 178.5(4) . . ?
C12 C11 C16 119.4(3) . . ?
C12 C11 C10 120.3(3) . . ?
C16 C11 C10 120.3(3) . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H3 119.4 . . ?
C11 C12 H3 119.4 . . ?
O3 C13 C12 124.9(3) . . ?
O3 C13 C14 115.7(3) . . ?
C12 C13 C14 119.3(3) . . ?
O17 C14 C15 113.5(13) . . ?
C15 C14 O4 120.7(5) . . ?
O17 C14 C13 126.7(14) . . ?
C15 C14 C13 119.6(3) . . ?
O4 C14 C13 119.5(5) . . ?
C14 C15 C16 121.9(3) . . ?
C14 C15 H4 119.1 . . ?
C16 C15 H4 119.1 . . ?
C15 C16 C11 118.6(3) . . ?
C15 C16 C17 120.7(3) . . ?
C11 C16 C17 120.7(3) . . ?
C18 C17 C16 179.4(4) . . ?
C17 C18 C19 178.2(4) . . ?
C24 C19 C20 119.2(3) . . ?
C24 C19 C18 120.2(3) . . ?
C20 C19 C18 120.5(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H5 119.6 . . ?
C19 C20 H5 119.6 . . ?
O19 C21 C20 116.4(16) . . ?
O5 C21 C20 125.1(4) . . ?
O19 C21 C22 122.5(17) . . ?
O5 C21 C22 114.5(4) . . ?
C20 C21 C22 120.3(3) . . ?
O6 C22 C23 124.8(3) . . ?
O6 C22 C21 116.2(3) . . ?
C23 C22 C21 119.0(3) . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H6 119.3 . . ?
C24 C23 H6 119.3 . . ?
C19 C24 C23 119.3(3) . . ?
C19 C24 C1 121.1(3) . . ?
C23 C24 C1 119.6(3) . . ?
C5 O1 C25 115.5(2) . . ?
O1 C25 C26 111.6(3) . . ?
O1 C25 H7 109.3 . . ?
C26 C25 H7 109.3 . . ?
O1 C25 H8 109.3 . . ?
C26 C25 H8 109.3 . . ?
H7 C25 H8 108.0 . . ?
C25 C26 C27 109.2(3) . . ?
C25 C26 H9 109.8 . . ?
C27 C26 H9 109.8 . . ?
C25 C26 H10 109.8 . . ?
C27 C26 H10 109.8 . . ?
H9 C26 H10 108.3 . . ?
C28 C27 C26 116.3(3) . . ?
C28 C27 H11 108.2 . . ?
C26 C27 H11 108.2 . . ?
C28 C27 H12 108.2 . . ?
C26 C27 H12 108.2 . . ?
H11 C27 H12 107.4 . . ?
C27 C28 C29 112.9(3) . . ?
C27 C28 H13 109.0 . . ?
C29 C28 H13 109.0 . . ?
C27 C28 H14 109.0 . . ?
C29 C28 H14 109.0 . . ?
H13 C28 H14 107.8 . . ?
C30 C29 C28 114.5(4) . . ?
C30 C29 H15 108.6 . . ?
C28 C29 H15 108.6 . . ?
C30 C29 H16 108.6 . . ?
C28 C29 H16 108.6 . . ?
H15 C29 H16 107.6 . . ?
C29 C30 H17 109.5 . . ?
C29 C30 H18 109.5 . . ?
H17 C30 H18 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H17 C30 H30C 109.5 . . ?
H18 C30 H30C 109.5 . . ?
C6 O2 C31 113.5(8) . . ?
O2 C31 C32 109.5(5) . . ?
O2 C31 H19 109.8 . . ?
C32 C31 H19 109.8 . . ?
O2 C31 H20 109.8 . . ?
C32 C31 H20 109.8 . . ?
H19 C31 H20 108.2 . . ?
C31 C32 C33 109.6(5) . . ?
C31 C32 H21 109.7 . . ?
C33 C32 H21 109.7 . . ?
C31 C32 H22 109.7 . . ?
C33 C32 H22 109.7 . . ?
H21 C32 H22 108.2 . . ?
C34 C33 C32 115.1(5) . . ?
C34 C33 H23 108.5 . . ?
C32 C33 H23 108.5 . . ?
C34 C33 H24 108.5 . . ?
C32 C33 H24 108.5 . . ?
H23 C33 H24 107.5 . . ?
C33 C34 C35 113.3(5) . . ?
C33 C34 H25 108.9 . . ?
C35 C34 H25 108.9 . . ?
C33 C34 H26 108.9 . . ?
C35 C34 H26 108.9 . . ?
H25 C34 H26 107.7 . . ?
C36 C35 C34 114.7(6) . . ?
C36 C35 H27 108.6 . . ?
C34 C35 H27 108.6 . . ?
C36 C35 H28 108.6 . . ?
C34 C35 H28 108.6 . . ?
H27 C35 H28 107.6 . . ?
C35 C36 H29 109.5 . . ?
C35 C36 H30 109.5 . . ?
H29 C36 H30 109.5 . . ?
C35 C36 H31 109.5 . . ?
H29 C36 H31 109.5 . . ?
H30 C36 H31 109.5 . . ?
C13 O3 C37 118.0(3) . . ?
O3 C37 C38 108.3(3) . . ?
O3 C37 H32 110.0 . . ?
C38 C37 H32 110.0 . . ?
O3 C37 H33 110.0 . . ?
C38 C37 H33 110.0 . . ?
H32 C37 H33 108.4 . . ?
C37 C38 C39 110.7(3) . . ?
C37 C38 H34 109.5 . . ?
C39 C38 H34 109.5 . . ?
C37 C38 H35 109.5 . . ?
C39 C38 H35 109.5 . . ?
H34 C38 H35 108.1 . . ?
C40 C39 C38 114.2(3) . . ?
C40 C39 H37 108.7 . . ?
C38 C39 H37 108.7 . . ?
C40 C39 H38 108.7 . . ?
C38 C39 H38 108.7 . . ?
H37 C39 H38 107.6 . . ?
C41 C40 C39 113.8(3) . . ?
C41 C40 H39 108.8 . . ?
C39 C40 H39 108.8 . . ?
C41 C40 H40 108.8 . . ?
C39 C40 H40 108.8 . . ?
H39 C40 H40 107.7 . . ?
C42 C41 C40 113.4(3) . . ?
C42 C41 H41 108.9 . . ?
C40 C41 H41 108.9 . . ?
C42 C41 H42 108.9 . . ?
C40 C41 H42 108.9 . . ?
H41 C41 H42 107.7 . . ?
C41 C42 H43 109.5 . . ?
C41 C42 H44 109.5 . . ?
H43 C42 H44 109.5 . . ?
C41 C42 H45 109.5 . . ?
H43 C42 H45 109.5 . . ?
H44 C42 H45 109.5 . . ?
C14 O4 C43 116.3(8) . . ?
O4 C43 C44 108.2(4) . . ?
O4 C43 H46 110.1 . . ?
C44 C43 H46 110.1 . . ?
O4 C43 H47 110.1 . . ?
C44 C43 H47 110.1 . . ?
H46 C43 H47 108.4 . . ?
C43 C44 C45 114.9(5) . . ?
C43 C44 H48 108.5 . . ?
C45 C44 H48 108.5 . . ?
C43 C44 H49 108.5 . . ?
C45 C44 H49 108.5 . . ?
H48 C44 H49 107.5 . . ?
C46 C45 C44 116.7(5) . . ?
C46 C45 H50 108.1 . . ?
C44 C45 H50 108.1 . . ?
C46 C45 H51 108.1 . . ?
C44 C45 H51 108.1 . . ?
H50 C45 H51 107.3 . . ?
C45 C46 C47 116.9(5) . . ?
C45 C46 H52 108.1 . . ?
C47 C46 H52 108.1 . . ?
C45 C46 H53 108.1 . . ?
C47 C46 H53 108.1 . . ?
H52 C46 H53 107.3 . . ?
C46 C47 C48 115.6(6) . . ?
C46 C47 H54 108.4 . . ?
C48 C47 H54 108.4 . . ?
C46 C47 H55 108.4 . . ?
C48 C47 H55 108.4 . . ?
H54 C47 H55 107.4 . . ?
C47 C48 H56 109.5 . . ?
C47 C48 H57 109.5 . . ?
H56 C48 H57 109.5 . . ?
C47 C48 H58 109.5 . . ?
H56 C48 H58 109.5 . . ?
H57 C48 H58 109.5 . . ?
C21 O5 C49 118.7(5) . . ?
O5 C49 C50 107.1(3) . . ?
O5 C49 H59 110.3 . . ?
C50 C49 H59 110.3 . . ?
O5 C49 H60 110.3 . . ?
C50 C49 H60 110.3 . . ?
H59 C49 H60 108.5 . . ?
C49 C50 C51 110.1(4) . . ?
C49 C50 H61 109.6 . . ?
C51 C50 H61 109.6 . . ?
C49 C50 H62 109.6 . . ?
C51 C50 H62 109.6 . . ?
H61 C50 H62 108.2 . . ?
C52 C51 C50 117.8(5) . . ?
C52 C51 H63 107.9 . . ?
C50 C51 H63 107.9 . . ?
C52 C51 H64 107.9 . . ?
C50 C51 H64 107.9 . . ?
H63 C51 H64 107.2 . . ?
C51 C52 C53 116.2(5) . . ?
C51 C52 H65 108.2 . . ?
C53 C52 H65 108.2 . . ?
C51 C52 H66 108.2 . . ?
C53 C52 H66 108.2 . . ?
H65 C52 H66 107.4 . . ?
C54 C53 C52 114.5(6) . . ?
C54 C53 H67 108.6 . . ?
C52 C53 H67 108.6 . . ?
C54 C53 H68 108.6 . . ?
C52 C53 H68 108.6 . . ?
H67 C53 H68 107.6 . . ?
C53 C54 H69 109.5 . . ?
C53 C54 H70 109.5 . . ?
H69 C54 H70 109.5 . . ?
C53 C54 H71 109.5 . . ?
H69 C54 H71 109.5 . . ?
H70 C54 H71 109.5 . . ?
C22 O6 C55 117.6(2) . . ?
O6 C55 C56 107.5(2) . . ?
O6 C55 H72 110.2 . . ?
C56 C55 H72 110.2 . . ?
O6 C55 H73 110.2 . . ?
C56 C55 H73 110.2 . . ?
H72 C55 H73 108.5 . . ?
C55 C56 C57 112.7(3) . . ?
C55 C56 H74 109.1 . . ?
C57 C56 H74 109.1 . . ?
C55 C56 H75 109.1 . . ?
C57 C56 H75 109.1 . . ?
H74 C56 H75 107.8 . . ?
C58 C57 C56 113.3(3) . . ?
C58 C57 H76 108.9 . . ?
C56 C57 H76 108.9 . . ?
C58 C57 H77 108.9 . . ?
C56 C57 H77 108.9 . . ?
H76 C57 H77 107.7 . . ?
C59 C58 C57 114.6(3) . . ?
C59 C58 H78 108.6 . . ?
C57 C58 H78 108.6 . . ?
C59 C58 H79 108.6 . . ?
C57 C58 H79 108.6 . . ?
H78 C58 H79 107.6 . . ?
C58 C59 C60 112.9(3) . . ?
C58 C59 H80 109.0 . . ?
C60 C59 H80 109.0 . . ?
C58 C59 H81 109.0 . . ?
C60 C59 H81 109.0 . . ?
H80 C59 H81 107.8 . . ?
C59 C60 H82 109.5 . . ?
C59 C60 H83 109.5 . . ?
H82 C60 H83 109.5 . . ?
C59 C60 H84 109.5 . . ?
H82 C60 H84 109.5 . . ?
H83 C60 H84 109.5 . . ?
C62 C61 C84 179.1(4) . . ?
C61 C62 C63 179.0(4) . . ?
C68 C63 C64 119.1(3) . . ?
C68 C63 C62 120.4(3) . . ?
C64 C63 C62 120.5(3) . . ?
C65 C64 C63 121.5(3) . . ?
C65 C64 H85 119.2 . . ?
C63 C64 H85 119.2 . . ?
O16 C65 C64 122.7(9) . . ?
C64 C65 O7 125.2(7) . . ?
O16 C65 C66 117.3(9) . . ?
C64 C65 C66 119.7(3) . . ?
O7 C65 C66 114.9(7) . . ?
O15 C66 C67 122.9(10) . . ?
C67 C66 O8 123.7(5) . . ?
O15 C66 C65 117.3(9) . . ?
C67 C66 C65 118.7(4) . . ?
O8 C66 C65 117.5(5) . . ?
C66 C67 C68 122.2(3) . . ?
C66 C67 H86 118.9 . . ?
C68 C67 H86 118.9 . . ?
C63 C68 C67 118.7(3) . . ?
C63 C68 C69 120.8(3) . . ?
C67 C68 C69 120.5(3) . . ?
C70 C69 C68 179.6(4) . . ?
C69 C70 C71 179.1(4) . . ?
C76 C71 C72 119.3(3) . . ?
C76 C71 C70 121.0(3) . . ?
C72 C71 C70 119.7(3) . . ?
C73 C72 C71 120.8(3) . . ?
C73 C72 H87 119.6 . . ?
C71 C72 H87 119.6 . . ?
O9 C73 C72 124.7(3) . . ?
O9 C73 C74 115.8(3) . . ?
C72 C73 C74 119.5(3) . . ?
O10 C74 C75 125.0(5) . . ?
C75 C74 O18 123.7(13) . . ?
O10 C74 C73 114.6(4) . . ?
C75 C74 C73 120.3(3) . . ?
O18 C74 C73 115.4(13) . . ?
C74 C75 C76 120.6(3) . . ?
C74 C75 H88 119.7 . . ?
C76 C75 H88 119.7 . . ?
C71 C76 C75 119.4(3) . . ?
C71 C76 C77 120.4(3) . . ?
C75 C76 C77 120.2(3) . . ?
C78 C77 C76 178.5(4) . . ?
C77 C78 C79 178.6(4) . . ?
C80 C79 C84 118.9(3) . . ?
C80 C79 C78 119.7(3) . . ?
C84 C79 C78 121.4(3) . . ?
C81 C80 C79 121.8(3) . . ?
C81 C80 H89 119.1 . . ?
C79 C80 H89 119.1 . . ?
O11 C81 C80 126.1(5) . . ?
C80 C81 O13 117.6(7) . . ?
O11 C81 C82 114.5(5) . . ?
C80 C81 C82 119.3(4) . . ?
O13 C81 C82 122.7(8) . . ?
O12 C82 C83 125.4(3) . . ?
O12 C82 C81 115.7(3) . . ?
C83 C82 C81 118.9(3) . . ?
C82 C83 C84 122.0(3) . . ?
C82 C83 H90 119.0 . . ?
C84 C83 H90 119.0 . . ?
C83 C84 C79 119.1(3) . . ?
C83 C84 C61 120.1(3) . . ?
C79 C84 C61 120.7(3) . . ?
C65 O7 C85 117.0(10) . . ?
O7 C85 C86 109.7(6) . . ?
O7 C85 H91 109.7 . . ?
C86 C85 H91 109.7 . . ?
O7 C85 H92 109.7 . . ?
C86 C85 H92 109.7 . . ?
H91 C85 H92 108.2 . . ?
C85 C86 C87 107.9(6) . . ?
C85 C86 H93 110.1 . . ?
C87 C86 H93 110.1 . . ?
C85 C86 H94 110.1 . . ?
C87 C86 H94 110.1 . . ?
H93 C86 H94 108.4 . . ?
C88 C87 C86 119.7(7) . . ?
C88 C87 H95 107.4 . . ?
C86 C87 H95 107.4 . . ?
C88 C87 H96 107.4 . . ?
C86 C87 H96 107.4 . . ?
H95 C87 H96 106.9 . . ?
C87 C88 C89 114.8(7) . . ?
C87 C88 H97 108.6 . . ?
C89 C88 H97 108.6 . . ?
C87 C88 H98 108.6 . . ?
C89 C88 H98 108.6 . . ?
H97 C88 H98 107.5 . . ?
C90 C89 C88 113.5(7) . . ?
C90 C89 H99 108.9 . . ?
C88 C89 H99 108.9 . . ?
C90 C89 H100 108.9 . . ?
C88 C89 H100 108.9 . . ?
H99 C89 H100 107.7 . . ?
C89 C90 H101 109.5 . . ?
C89 C90 H102 109.5 . . ?
H101 C90 H102 109.5 . . ?
C89 C90 H103 109.5 . . ?
H101 C90 H103 109.5 . . ?
H102 C90 H103 109.5 . . ?
C66 O8 C91 112.8(7) . . ?
O8 C91 C92 111.0(5) . . ?
O8 C91 H104 109.4 . . ?
C92 C91 H104 109.4 . . ?
O8 C91 H105 109.4 . . ?
C92 C91 H105 109.4 . . ?
H104 C91 H105 108.0 . . ?
C91 C92 C93 109.6(4) . . ?
C91 C92 H106 109.7 . . ?
C93 C92 H106 109.7 . . ?
C91 C92 H107 109.7 . . ?
C93 C92 H107 109.7 . . ?
H106 C92 H107 108.2 . . ?
C94 C93 C92 117.6(5) . . ?
C94 C93 H108 107.9 . . ?
C92 C93 H108 107.9 . . ?
C94 C93 H109 107.9 . . ?
C92 C93 H109 107.9 . . ?
H108 C93 H109 107.2 . . ?
C93 C94 C95 113.3(5) . . ?
C93 C94 H110 108.9 . . ?
C95 C94 H110 108.9 . . ?
C93 C94 H111 108.9 . . ?
C95 C94 H111 108.9 . . ?
H110 C94 H111 107.7 . . ?
C96 C95 C94 116.3(6) . . ?
C96 C95 H112 108.2 . . ?
C94 C95 H112 108.2 . . ?
C96 C95 H113 108.2 . . ?
C94 C95 H113 108.2 . . ?
H112 C95 H113 107.4 . . ?
C95 C96 H114 109.5 . . ?
C95 C96 H115 109.5 . . ?
H114 C96 H115 109.5 . . ?
C95 C96 H116 109.5 . . ?
H114 C96 H116 109.5 . . ?
H115 C96 H116 109.5 . . ?
C73 O9 C97 117.5(2) . . ?
O9 C97 C98 109.2(2) . . ?
O9 C97 H117 109.8 . . ?
C98 C97 H117 109.8 . . ?
O9 C97 H118 109.8 . . ?
C98 C97 H118 109.8 . . ?
H117 C97 H118 108.3 . . ?
C97 C98 C99 110.9(3) . . ?
C97 C98 H119 109.5 . . ?
C99 C98 H119 109.5 . . ?
C97 C98 H120 109.5 . . ?
C99 C98 H120 109.5 . . ?
H119 C98 H120 108.0 . . ?
C100 C99 C98 114.7(3) . . ?
C100 C99 H121 108.6 . . ?
C98 C99 H121 108.6 . . ?
C100 C99 H122 108.6 . . ?
C98 C99 H122 108.6 . . ?
H121 C99 H122 107.6 . . ?
C99 C100 C101 113.6(3) . . ?
C99 C100 H123 108.9 . . ?
C101 C100 H123 108.9 . . ?
C99 C100 H124 108.9 . . ?
C101 C100 H124 108.9 . . ?
H123 C100 H124 107.7 . . ?
C100 C101 C102 113.3(3) . . ?
C100 C101 H125 108.9 . . ?
C102 C101 H125 108.9 . . ?
C100 C101 H126 108.9 . . ?
C102 C101 H126 108.9 . . ?
H125 C101 H126 107.7 . . ?
C101 C102 H127 109.5 . . ?
C101 C102 H128 109.5 . . ?
H127 C102 H128 109.5 . . ?
C101 C102 H129 109.5 . . ?
H127 C102 H129 109.5 . . ?
H128 C102 H129 109.5 . . ?
C74 O10 C103 119.6(7) . . ?
O10 C103 C104 107.3(4) . . ?
O10 C103 H130 110.3 . . ?
C104 C103 H130 110.3 . . ?
O10 C103 H131 110.3 . . ?
C104 C103 H131 110.3 . . ?
H130 C103 H131 108.5 . . ?
C103 C104 C105 113.4(4) . . ?
C103 C104 H132 108.9 . . ?
C105 C104 H132 108.9 . . ?
C103 C104 H133 108.9 . . ?
C105 C104 H133 108.9 . . ?
H132 C104 H133 107.7 . . ?
C106 C105 C104 113.9(4) . . ?
C106 C105 H134 108.8 . . ?
C104 C105 H134 108.8 . . ?
C106 C105 H135 108.8 . . ?
C104 C105 H135 108.8 . . ?
H134 C105 H135 107.7 . . ?
C107 C106 C105 116.3(5) . . ?
C107 C106 H136 108.2 . . ?
C105 C106 H136 108.2 . . ?
C107 C106 H137 108.2 . . ?
C105 C106 H137 108.2 . . ?
H136 C106 H137 107.4 . . ?
C108 C107 C106 114.6(6) . . ?
C108 C107 H138 108.6 . . ?
C106 C107 H138 108.6 . . ?
C108 C107 H139 108.6 . . ?
C106 C107 H139 108.6 . . ?
H138 C107 H139 107.6 . . ?
C107 C108 H140 109.5 . . ?
C107 C108 H141 109.5 . . ?
H140 C108 H141 109.5 . . ?
C107 C108 H142 109.5 . . ?
H140 C108 H142 109.5 . . ?
H141 C108 H142 109.5 . . ?
C81 O11 C109 119.5(8) . . ?
O11 C109 C110 108.3(5) . . ?
O11 C109 H143 110.0 . . ?
C110 C109 H143 110.0 . . ?
O11 C109 H144 110.0 . . ?
C110 C109 H144 110.0 . . ?
H143 C109 H144 108.4 . . ?
C109 C110 C111 112.5(5) . . ?
C109 C110 H145 109.1 . . ?
C111 C110 H145 109.1 . . ?
C109 C110 H146 109.1 . . ?
C111 C110 H146 109.1 . . ?
H145 C110 H146 107.8 . . ?
C112 C111 C110 113.1(6) . . ?
C112 C111 H147 109.0 . . ?
C110 C111 H147 109.0 . . ?
C112 C111 H148 109.0 . . ?
C110 C111 H148 109.0 . . ?
H147 C111 H148 107.8 . . ?
C111 C112 C113 114.5(7) . . ?
C111 C112 H149 108.6 . . ?
C113 C112 H149 108.6 . . ?
C111 C112 H150 108.6 . . ?
C113 C112 H150 108.6 . . ?
H149 C112 H150 107.6 . . ?
C114 C113 C112 113.8(7) . . ?
C114 C113 H151 108.8 . . ?
C112 C113 H151 108.8 . . ?
C114 C113 H152 108.8 . . ?
C112 C113 H152 108.8 . . ?
H151 C113 H152 107.7 . . ?
C113 C114 H153 109.5 . . ?
C113 C114 H154 109.5 . . ?
H153 C114 H154 109.5 . . ?
C113 C114 H155 109.5 . . ?
H153 C114 H155 109.5 . . ?
H154 C114 H155 109.5 . . ?
C82 O12 C115 118.3(3) . . ?
O12 C115 C116 107.1(3) . . ?
O12 C115 H156 110.3 . . ?
C116 C115 H156 110.3 . . ?
O12 C115 H157 110.3 . . ?
C116 C115 H157 110.3 . . ?
H156 C115 H157 108.6 . . ?
C115 C116 C117 112.3(3) . . ?
C115 C116 H158 109.1 . . ?
C117 C116 H158 109.1 . . ?
C115 C116 H159 109.1 . . ?
C117 C116 H159 109.1 . . ?
H158 C116 H159 107.9 . . ?
C118 C117 C116 112.6(3) . . ?
C118 C117 H160 109.1 . . ?
C116 C117 H160 109.1 . . ?
C118 C117 H161 109.1 . . ?
C116 C117 H161 109.1 . . ?
H160 C117 H161 107.8 . . ?
C117 C118 C119 113.8(3) . . ?
C117 C118 H162 108.8 . . ?
C119 C118 H162 108.8 . . ?
C117 C118 H163 108.8 . . ?
C119 C118 H163 108.8 . . ?
H162 C118 H163 107.7 . . ?
C118 C119 C120 112.0(3) . . ?
C118 C119 H164 109.2 . . ?
C120 C119 H164 109.2 . . ?
C118 C119 H165 109.2 . . ?
C120 C119 H165 109.2 . . ?
H164 C119 H165 107.9 . . ?
C119 C120 H166 109.5 . . ?
C119 C120 H167 109.5 . . ?
H166 C120 H167 109.5 . . ?
C119 C120 H168 109.5 . . ?
H166 C120 H168 109.5 . . ?
H167 C120 H168 109.5 . . ?
C81 O13 C121 116.7(12) . . ?
O13 C121 C122 108.7(7) . . ?
O13 C121 H169 109.9 . . ?
C122 C121 H169 109.9 . . ?
O13 C121 H170 109.9 . . ?
C122 C121 H170 109.9 . . ?
H169 C121 H170 108.3 . . ?
C121 C122 C123 112.2(7) . . ?
C121 C122 H171 109.2 . . ?
C123 C122 H171 109.2 . . ?
C121 C122 H172 109.2 . . ?
C123 C122 H172 109.2 . . ?
H171 C122 H172 107.9 . . ?
C124 C123 C122 112.2(7) . . ?
C124 C123 H173 109.2 . . ?
C122 C123 H173 109.2 . . ?
C124 C123 H174 109.2 . . ?
C122 C123 H174 109.2 . . ?
H173 C123 H174 107.9 . . ?
C123 C124 C125 115.8(8) . . ?
C123 C124 H175 108.3 . . ?
C125 C124 H175 108.3 . . ?
C123 C124 H176 108.3 . . ?
C125 C124 H176 108.3 . . ?
H175 C124 H176 107.4 . . ?
C126 C125 C124 114.3(8) . . ?
C126 C125 H177 108.7 . . ?
C124 C125 H177 108.7 . . ?
C126 C125 H178 108.7 . . ?
C124 C125 H178 108.7 . . ?
H177 C125 H178 107.6 . . ?
C125 C126 H179 109.5 . . ?
C125 C126 H180 109.5 . . ?
H179 C126 H180 109.5 . . ?
C125 C126 H181 109.5 . . ?
H179 C126 H181 109.5 . . ?
H180 C126 H181 109.5 . . ?
C6 O14 C127 116.4(16) . . ?
O14 C127 C128 108.8(8) . . ?
O14 C127 H182 109.9 . . ?
C128 C127 H182 109.9 . . ?
O14 C127 H183 109.9 . . ?
C128 C127 H183 109.9 . . ?
H182 C127 H183 108.3 . . ?
C127 C128 C129 110.7(8) . . ?
C127 C128 H184 109.5 . . ?
C129 C128 H184 109.5 . . ?
C127 C128 H185 109.5 . . ?
C129 C128 H185 109.5 . . ?
H184 C128 H185 108.1 . . ?
C130 C129 C128 114.3(8) . . ?
C130 C129 H186 108.7 . . ?
C128 C129 H186 108.7 . . ?
C130 C129 H187 108.7 . . ?
C128 C129 H187 108.7 . . ?
H186 C129 H187 107.6 . . ?
C129 C130 C131 114.2(8) . . ?
C129 C130 H188 108.7 . . ?
C131 C130 H188 108.7 . . ?
C129 C130 H189 108.7 . . ?
C131 C130 H189 108.7 . . ?
H188 C130 H189 107.6 . . ?
C132 C131 C130 114.0(8) . . ?
C132 C131 H190 108.8 . . ?
C130 C131 H190 108.8 . . ?
C132 C131 H191 108.8 . . ?
C130 C131 H191 108.8 . . ?
H190 C131 H191 107.7 . . ?
C131 C132 H192 109.5 . . ?
C131 C132 H193 109.5 . . ?
H192 C132 H193 109.5 . . ?
C131 C132 H194 109.5 . . ?
H192 C132 H194 109.5 . . ?
H193 C132 H194 109.5 . . ?
C66 O15 C133 117.6(13) . . ?
O15 C133 C134 109.7(8) . . ?
O15 C133 H195 109.7 . . ?
C134 C133 H195 109.7 . . ?
O15 C133 H196 109.7 . . ?
C134 C133 H196 109.7 . . ?
H195 C133 H196 108.2 . . ?
C133 C134 C135 108.7(8) . . ?
C133 C134 H197 109.9 . . ?
C135 C134 H197 109.9 . . ?
C133 C134 H198 109.9 . . ?
C135 C134 H198 109.9 . . ?
H197 C134 H198 108.3 . . ?
C136 C135 C134 115.8(8) . . ?
C136 C135 H199 108.3 . . ?
C134 C135 H199 108.3 . . ?
C136 C135 H200 108.3 . . ?
C134 C135 H200 108.3 . . ?
H199 C135 H200 107.4 . . ?
C135 C136 C137 115.1(8) . . ?
C135 C136 H201 108.5 . . ?
C137 C136 H201 108.5 . . ?
C135 C136 H202 108.5 . . ?
C137 C136 H202 108.5 . . ?
H201 C136 H202 107.5 . . ?
C138 C137 C136 114.1(8) . . ?
C138 C137 H203 108.7 . . ?
C136 C137 H203 108.7 . . ?
C138 C137 H204 108.7 . . ?
C136 C137 H204 108.7 . . ?
H203 C137 H204 107.6 . . ?
C137 C138 H205 109.5 . . ?
C137 C138 H206 109.5 . . ?
H205 C138 H206 109.5 . . ?
C137 C138 H207 109.5 . . ?
H205 C138 H207 109.5 . . ?
H206 C138 H207 109.5 . . ?
C65 O16 C139 112.7(12) . . ?
O16 C139 C140 109.6(7) . . ?
O16 C139 H208 109.8 . . ?
C140 C139 H208 109.8 . . ?
O16 C139 H209 109.8 . . ?
C140 C139 H209 109.8 . . ?
H208 C139 H209 108.2 . . ?
C139 C140 C141 107.5(7) . . ?
C139 C140 H210 110.2 . . ?
C141 C140 H210 110.2 . . ?
C139 C140 H211 110.2 . . ?
C141 C140 H211 110.2 . . ?
H210 C140 H211 108.5 . . ?
C142 C141 C140 117.0(8) . . ?
C142 C141 H212 108.1 . . ?
C140 C141 H212 108.1 . . ?
C142 C141 H213 108.1 . . ?
C140 C141 H213 108.1 . . ?
H212 C141 H213 107.3 . . ?
C141 C142 C143 113.9(8) . . ?
C141 C142 H214 108.8 . . ?
C143 C142 H214 108.8 . . ?
C141 C142 H215 108.8 . . ?
C143 C142 H215 108.8 . . ?
H214 C142 H215 107.7 . . ?
C144 C143 C142 112.6(8) . . ?
C144 C143 H216 109.1 . . ?
C142 C143 H216 109.1 . . ?
C144 C143 H217 109.1 . . ?
C142 C143 H217 109.1 . . ?
H216 C143 H217 107.8 . . ?
C143 C144 H218 109.5 . . ?
C143 C144 H219 109.5 . . ?
H218 C144 H219 109.5 . . ?
C143 C144 H220 109.5 . . ?
H218 C144 H220 109.5 . . ?
H219 C144 H220 109.5 . . ?
C14 O17 C145 119(2) . . ?
O17 C145 C146 107.5(8) . . ?
O17 C145 H221 110.2 . . ?
C146 C145 H221 110.2 . . ?
O17 C145 H222 110.2 . . ?
C146 C145 H222 110.2 . . ?
H221 C145 H222 108.5 . . ?
C145 C146 C147 111.1(8) . . ?
C145 C146 H223 109.4 . . ?
C147 C146 H223 109.4 . . ?
C145 C146 H224 109.4 . . ?
C147 C146 H224 109.4 . . ?
H223 C146 H224 108.0 . . ?
C148 C147 C146 115.3(8) . . ?
C148 C147 H225 108.5 . . ?
C146 C147 H225 108.5 . . ?
C148 C147 H226 108.4 . . ?
C146 C147 H226 108.4 . . ?
H225 C147 H226 107.5 . . ?
C147 C148 C149 115.2(8) . . ?
C147 C148 H227 108.5 . . ?
C149 C148 H227 108.5 . . ?
C147 C148 H228 108.5 . . ?
C149 C148 H228 108.5 . . ?
H227 C148 H228 107.5 . . ?
C150 C149 C148 116.1(8) . . ?
C150 C149 H229 108.3 . . ?
C148 C149 H229 108.3 . . ?
C150 C149 H230 108.3 . . ?
C148 C149 H230 108.3 . . ?
H229 C149 H230 107.4 . . ?
C149 C150 H231 109.5 . . ?
C149 C150 H232 109.5 . . ?
H231 C150 H232 109.5 . . ?
C149 C150 H233 109.5 . . ?
H231 C150 H233 109.5 . . ?
H232 C150 H233 109.5 . . ?
C74 O18 C151 115(2) . . ?
O18 C151 C152 108.1(8) . . ?
O18 C151 H234 110.1 . . ?
C152 C151 H234 110.1 . . ?
O18 C151 H235 110.1 . . ?
C152 C151 H235 110.1 . . ?
H234 C151 H235 108.4 . . ?
C151 C152 C153 111.0(8) . . ?
C151 C152 H236 109.4 . . ?
C153 C152 H236 109.4 . . ?
C151 C152 H237 109.4 . . ?
C153 C152 H237 109.4 . . ?
H236 C152 H237 108.0 . . ?
C154 C153 C152 115.7(9) . . ?
C154 C153 H238 108.4 . . ?
C152 C153 H238 108.4 . . ?
C154 C153 H239 108.4 . . ?
C152 C153 H239 108.4 . . ?
H238 C153 H239 107.4 . . ?
C153 C154 C155 115.3(9) . . ?
C153 C154 H240 108.5 . . ?
C155 C154 H240 108.5 . . ?
C153 C154 H241 108.5 . . ?
C155 C154 H241 108.5 . . ?
H240 C154 H241 107.5 . . ?
C156 C155 C154 113.6(9) . . ?
C156 C155 H242 108.8 . . ?
C154 C155 H242 108.8 . . ?
C156 C155 H243 108.9 . . ?
C154 C155 H243 108.8 . . ?
H242 C155 H243 107.7 . . ?
C155 C156 H244 109.5 . . ?
C155 C156 H245 109.5 . . ?
H244 C156 H245 109.5 . . ?
C155 C156 H246 109.5 . . ?
H244 C156 H246 109.5 . . ?
H245 C156 H246 109.5 . . ?
C21 O19 C157 117.7(19) . . ?
O19 C157 C158 107.7(8) . . ?
O19 C157 H247 110.2 . . ?
C158 C157 H247 110.2 . . ?
O19 C157 H248 110.2 . . ?
C158 C157 H248 110.2 . . ?
H247 C157 H248 108.5 . . ?
C157 C158 C159 110.3(9) . . ?
C157 C158 H249 109.6 . . ?
C159 C158 H249 109.6 . . ?
C157 C158 H250 109.6 . . ?
C159 C158 H250 109.6 . . ?
H249 C158 H250 108.1 . . ?
C160 C159 C158 114.5(9) . . ?
C160 C159 H251 108.6 . . ?
C158 C159 H251 108.6 . . ?
C160 C159 H252 108.6 . . ?
C158 C159 H252 108.6 . . ?
H251 C159 H252 107.6 . . ?
C159 C160 C161 114.3(9) . . ?
C159 C160 H253 108.7 . . ?
C161 C160 H253 108.7 . . ?
C159 C160 H254 108.7 . . ?
C161 C160 H254 108.7 . . ?
H253 C160 H254 107.6 . . ?
C162 C161 C160 113.7(9) . . ?
C162 C161 H255 108.8 . . ?
C160 C161 H255 108.8 . . ?
C162 C161 H256 108.8 . . ?
C160 C161 H256 108.8 . . ?
H255 C161 H256 107.7 . . ?
C161 C162 H257 109.5 . . ?
C161 C162 H258 109.5 . . ?
H257 C162 H258 109.5 . . ?
C161 C162 H259 109.5 . . ?
H257 C162 H259 109.5 . . ?
H258 C162 H259 109.5 . . ?
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
C1 C2 1.190(4) . ?
C1 C24 1.437(4) . ?
C2 C3 1.437(4) . ?
C3 C4 1.393(4) . ?
C3 C8 1.402(4) . ?
C4 C5 1.379(4) . ?
C4 H1 0.9300 . ?
C5 O1 1.365(4) . ?
C5 C6 1.421(4) . ?
C6 O14 1.370(17) . ?
C6 C7 1.375(4) . ?
C6 O2 1.383(9) . ?
C7 C8 1.397(4) . ?
C7 H2 0.9300 . ?
C8 C9 1.436(5) . ?
C9 C10 1.204(5) . ?
C10 C11 1.435(5) . ?
C11 C12 1.401(4) . ?
C11 C16 1.409(4) . ?
C12 C13 1.381(4) . ?
C12 H3 0.9300 . ?
C13 O3 1.365(3) . ?
C13 C14 1.407(4) . ?
C14 O17 1.362(18) . ?
C14 C15 1.378(4) . ?
C14 O4 1.380(8) . ?
C15 C16 1.394(4) . ?
C15 H4 0.9300 . ?
C16 C17 1.436(4) . ?
C17 C18 1.199(4) . ?
C18 C19 1.431(4) . ?
C19 C24 1.396(4) . ?
C19 C20 1.401(4) . ?
C20 C21 1.380(4) . ?
C20 H5 0.9300 . ?
C21 O19 1.35(2) . ?
C21 O5 1.366(5) . ?
C21 C22 1.404(4) . ?
C22 O6 1.355(3) . ?
C22 C23 1.375(4) . ?
C23 C24 1.409(4) . ?
C23 H6 0.9300 . ?
O1 C25 1.430(3) . ?
C25 C26 1.495(4) . ?
C25 H7 0.9700 . ?
C25 H8 0.9700 . ?
C26 C27 1.532(4) . ?
C26 H9 0.9700 . ?
C26 H10 0.9700 . ?
C27 C28 1.490(4) . ?
C27 H11 0.9700 . ?
C27 H12 0.9700 . ?
C28 C29 1.529(4) . ?
C28 H13 0.9700 . ?
C28 H14 0.9700 . ?
C29 C30 1.482(5) . ?
C29 H15 0.9700 . ?
C29 H16 0.9700 . ?
C30 H17 0.9600 . ?
C30 H18 0.9600 . ?
C30 H30C 0.9600 . ?
O2 C31 1.439(6) . ?
C31 C32 1.507(6) . ?
C31 H19 0.9700 . ?
C31 H20 0.9700 . ?
C32 C33 1.528(6) . ?
C32 H21 0.9700 . ?
C32 H22 0.9700 . ?
C33 C34 1.506(6) . ?
C33 H23 0.9700 . ?
C33 H24 0.9700 . ?
C34 C35 1.517(6) . ?
C34 H25 0.9700 . ?
C34 H26 0.9700 . ?
C35 C36 1.490(7) . ?
C35 H27 0.9700 . ?
C35 H28 0.9700 . ?
C36 H29 0.9600 . ?
C36 H30 0.9600 . ?
C36 H31 0.9600 . ?
O3 C37 1.435(3) . ?
C37 C38 1.509(4) . ?
C37 H32 0.9700 . ?
C37 H33 0.9700 . ?
C38 C39 1.518(4) . ?
C38 H34 0.9700 . ?
C38 H35 0.9700 . ?
C39 C40 1.513(4) . ?
C39 H37 0.9700 . ?
C39 H38 0.9700 . ?
C40 C41 1.512(4) . ?
C40 H39 0.9700 . ?
C40 H40 0.9700 . ?
C41 C42 1.512(4) . ?
C41 H41 0.9700 . ?
C41 H42 0.9700 . ?
C42 H43 0.9600 . ?
C42 H44 0.9600 . ?
C42 H45 0.9600 . ?
O4 C43 1.451(5) . ?
C43 C44 1.491(6) . ?
C43 H46 0.9700 . ?
C43 H47 0.9700 . ?
C44 C45 1.503(6) . ?
C44 H48 0.9700 . ?
C44 H49 0.9700 . ?
C45 C46 1.492(6) . ?
C45 H50 0.9700 . ?
C45 H51 0.9700 . ?
C46 C47 1.494(6) . ?
C46 H52 0.9700 . ?
C46 H53 0.9700 . ?
C47 C48 1.510(6) . ?
C47 H54 0.9700 . ?
C47 H55 0.9700 . ?
C48 H56 0.9600 . ?
C48 H57 0.9600 . ?
C48 H58 0.9600 . ?
O5 C49 1.431(6) . ?
C49 C50 1.521(5) . ?
C49 H59 0.9700 . ?
C49 H60 0.9700 . ?
C50 C51 1.527(6) . ?
C50 H61 0.9700 . ?
C50 H62 0.9700 . ?
C51 C52 1.465(5) . ?
C51 H63 0.9700 . ?
C51 H64 0.9700 . ?
C52 C53 1.523(7) . ?
C52 H65 0.9700 . ?
C52 H66 0.9700 . ?
C53 C54 1.483(6) . ?
C53 H67 0.9700 . ?
C53 H68 0.9700 . ?
C54 H69 0.9600 . ?
C54 H70 0.9600 . ?
C54 H71 0.9600 . ?
O6 C55 1.434(3) . ?
C55 C56 1.502(3) . ?
C55 H72 0.9700 . ?
C55 H73 0.9700 . ?
C56 C57 1.513(4) . ?
C56 H74 0.9700 . ?
C56 H75 0.9700 . ?
C57 C58 1.512(3) . ?
C57 H76 0.9700 . ?
C57 H77 0.9700 . ?
C58 C59 1.508(4) . ?
C58 H78 0.9700 . ?
C58 H79 0.9700 . ?
C59 C60 1.519(4) . ?
C59 H80 0.9700 . ?
C59 H81 0.9700 . ?
C60 H82 0.9600 . ?
C60 H83 0.9600 . ?
C60 H84 0.9600 . ?
C61 C62 1.192(5) . ?
C61 C84 1.428(5) . ?
C62 C63 1.435(5) . ?
C63 C68 1.398(4) . ?
C63 C64 1.401(4) . ?
C64 C65 1.376(4) . ?
C64 H85 0.9300 . ?
C65 O16 1.360(14) . ?
C65 O7 1.395(12) . ?
C65 C66 1.406(4) . ?
C66 O15 1.371(15) . ?
C66 C67 1.382(4) . ?
C66 O8 1.395(8) . ?
C67 C68 1.398(4) . ?
C67 H86 0.9300 . ?
C68 C69 1.436(5) . ?
C69 C70 1.194(4) . ?
C70 C71 1.439(4) . ?
C71 C76 1.396(4) . ?
C71 C72 1.408(4) . ?
C72 C73 1.380(4) . ?
C72 H87 0.9300 . ?
C73 O9 1.370(3) . ?
C73 C74 1.401(4) . ?
C74 O10 1.371(6) . ?
C74 C75 1.373(4) . ?
C74 O18 1.383(18) . ?
C75 C76 1.408(4) . ?
C75 H88 0.9300 . ?
C76 C77 1.442(4) . ?
C77 C78 1.198(4) . ?
C78 C79 1.431(4) . ?
C79 C80 1.396(5) . ?
C79 C84 1.401(4) . ?
C80 C81 1.382(4) . ?
C80 H89 0.9300 . ?
C81 O11 1.347(9) . ?
C81 O13 1.389(14) . ?
C81 C82 1.412(5) . ?
C82 O12 1.354(4) . ?
C82 C83 1.380(5) . ?
C83 C84 1.397(4) . ?
C83 H90 0.9300 . ?
O7 C85 1.433(6) . ?
C85 C86 1.512(7) . ?
C85 H91 0.9700 . ?
C85 H92 0.9700 . ?
C86 C87 1.545(7) . ?
C86 H93 0.9700 . ?
C86 H94 0.9700 . ?
C87 C88 1.415(7) . ?
C87 H95 0.9700 . ?
C87 H96 0.9700 . ?
C88 C89 1.535(7) . ?
C88 H97 0.9700 . ?
C88 H98 0.9700 . ?
C89 C90 1.450(8) . ?
C89 H99 0.9700 . ?
C89 H100 0.9700 . ?
C90 H101 0.9600 . ?
C90 H102 0.9600 . ?
C90 H103 0.9600 . ?
O8 C91 1.432(6) . ?
C91 C92 1.511(5) . ?
C91 H104 0.9700 . ?
C91 H105 0.9700 . ?
C92 C93 1.517(5) . ?
C92 H106 0.9700 . ?
C92 H107 0.9700 . ?
C93 C94 1.476(6) . ?
C93 H108 0.9700 . ?
C93 H109 0.9700 . ?
C94 C95 1.531(6) . ?
C94 H110 0.9700 . ?
C94 H111 0.9700 . ?
C95 C96 1.466(6) . ?
C95 H112 0.9700 . ?
C95 H113 0.9700 . ?
C96 H114 0.9600 . ?
C96 H115 0.9600 . ?
C96 H116 0.9600 . ?
O9 C97 1.433(3) . ?
C97 C98 1.503(3) . ?
C97 H117 0.9700 . ?
C97 H118 0.9700 . ?
C98 C99 1.518(4) . ?
C98 H119 0.9700 . ?
C98 H120 0.9700 . ?
C99 C100 1.512(3) . ?
C99 H121 0.9700 . ?
C99 H122 0.9700 . ?
C100 C101 1.513(4) . ?
C100 H123 0.9700 . ?
C100 H124 0.9700 . ?
C101 C102 1.518(4) . ?
C101 H125 0.9700 . ?
C101 H126 0.9700 . ?
C102 H127 0.9600 . ?
C102 H128 0.9600 . ?
C102 H129 0.9600 . ?
O10 C103 1.442(6) . ?
C103 C104 1.506(5) . ?
C103 H130 0.9700 . ?
C103 H131 0.9700 . ?
C104 C105 1.523(5) . ?
C104 H132 0.9700 . ?
C104 H133 0.9700 . ?
C105 C106 1.507(5) . ?
C105 H134 0.9700 . ?
C105 H135 0.9700 . ?
C106 C107 1.507(6) . ?
C106 H136 0.9700 . ?
C106 H137 0.9700 . ?
C107 C108 1.489(6) . ?
C107 H138 0.9700 . ?
C107 H139 0.9700 . ?
C108 H140 0.9600 . ?
C108 H141 0.9600 . ?
C108 H142 0.9600 . ?
O11 C109 1.434(7) . ?
C109 C110 1.498(6) . ?
C109 H143 0.9700 . ?
C109 H144 0.9700 . ?
C110 C111 1.522(7) . ?
C110 H145 0.9700 . ?
C110 H146 0.9700 . ?
C111 C112 1.506(7) . ?
C111 H147 0.9700 . ?
C111 H148 0.9700 . ?
C112 C113 1.512(8) . ?
C112 H149 0.9700 . ?
C112 H150 0.9700 . ?
C113 C114 1.497(8) . ?
C113 H151 0.9700 . ?
C113 H152 0.9700 . ?
C114 H153 0.9600 . ?
C114 H154 0.9600 . ?
C114 H155 0.9600 . ?
O12 C115 1.437(3) . ?
C115 C116 1.500(4) . ?
C115 H156 0.9700 . ?
C115 H157 0.9700 . ?
C116 C117 1.522(4) . ?
C116 H158 0.9700 . ?
C116 H159 0.9700 . ?
C117 C118 1.513(4) . ?
C117 H160 0.9700 . ?
C117 H161 0.9700 . ?
C118 C119 1.514(4) . ?
C118 H162 0.9700 . ?
C118 H163 0.9700 . ?
C119 C120 1.519(4) . ?
C119 H164 0.9700 . ?
C119 H165 0.9700 . ?
C120 H166 0.9600 . ?
C120 H167 0.9600 . ?
C120 H168 0.9600 . ?
O13 C121 1.437(8) . ?
C121 C122 1.492(7) . ?
C121 H169 0.9700 . ?
C121 H170 0.9700 . ?
C122 C123 1.534(8) . ?
C122 H171 0.9700 . ?
C122 H172 0.9700 . ?
C123 C124 1.505(8) . ?
C123 H173 0.9700 . ?
C123 H174 0.9700 . ?
C124 C125 1.506(8) . ?
C124 H175 0.9700 . ?
C124 H176 0.9700 . ?
C125 C126 1.483(8) . ?
C125 H177 0.9700 . ?
C125 H178 0.9700 . ?
C126 H179 0.9600 . ?
C126 H180 0.9600 . ?
C126 H181 0.9600 . ?
O14 C127 1.441(8) . ?
C127 C128 1.502(8) . ?
C127 H182 0.9700 . ?
C127 H183 0.9700 . ?
C128 C129 1.530(8) . ?
C128 H184 0.9700 . ?
C128 H185 0.9700 . ?
C129 C130 1.498(8) . ?
C129 H186 0.9700 . ?
C129 H187 0.9700 . ?
C130 C131 1.518(8) . ?
C130 H188 0.9700 . ?
C130 H189 0.9700 . ?
C131 C132 1.484(8) . ?
C131 H190 0.9700 . ?
C131 H191 0.9700 . ?
C132 H192 0.9600 . ?
C132 H193 0.9600 . ?
C132 H194 0.9600 . ?
O15 C133 1.430(8) . ?
C133 C134 1.512(8) . ?
C133 H195 0.9700 . ?
C133 H196 0.9700 . ?
C134 C135 1.539(8) . ?
C134 H197 0.9700 . ?
C134 H198 0.9700 . ?
C135 C136 1.474(8) . ?
C135 H199 0.9700 . ?
C135 H200 0.9700 . ?
C136 C137 1.524(8) . ?
C136 H201 0.9700 . ?
C136 H202 0.9700 . ?
C137 C138 1.480(8) . ?
C137 H203 0.9700 . ?
C137 H204 0.9700 . ?
C138 H205 0.9600 . ?
C138 H206 0.9600 . ?
C138 H207 0.9600 . ?
O16 C139 1.431(8) . ?
C139 C140 1.507(7) . ?
C139 H208 0.9700 . ?
C139 H209 0.9700 . ?
C140 C141 1.555(7) . ?
C140 H210 0.9700 . ?
C140 H211 0.9700 . ?
C141 C142 1.428(8) . ?
C141 H212 0.9700 . ?
C141 H213 0.9700 . ?
C142 C143 1.535(8) . ?
C142 H214 0.9700 . ?
C142 H215 0.9700 . ?
C143 C144 1.467(8) . ?
C143 H216 0.9700 . ?
C143 H217 0.9700 . ?
C144 H218 0.9600 . ?
C144 H219 0.9600 . ?
C144 H220 0.9600 . ?
O17 C145 1.444(8) . ?
C145 C146 1.510(8) . ?
C145 H221 0.9700 . ?
C145 H222 0.9700 . ?
C146 C147 1.519(8) . ?
C146 H223 0.9700 . ?
C146 H224 0.9700 . ?
C147 C148 1.497(8) . ?
C147 H225 0.9700 . ?
C147 H226 0.9700 . ?
C148 C149 1.504(8) . ?
C148 H227 0.9700 . ?
C148 H228 0.9700 . ?
C149 C150 1.485(8) . ?
C149 H229 0.9700 . ?
C149 H230 0.9700 . ?
C150 H231 0.9600 . ?
C150 H232 0.9600 . ?
C150 H233 0.9600 . ?
O18 C151 1.439(9) . ?
C151 C152 1.508(8) . ?
C151 H234 0.9700 . ?
C151 H235 0.9700 . ?
C152 C153 1.525(8) . ?
C152 H236 0.9700 . ?
C152 H237 0.9700 . ?
C153 C154 1.487(9) . ?
C153 H238 0.9700 . ?
C153 H239 0.9700 . ?
C154 C155 1.517(8) . ?
C154 H240 0.9700 . ?
C154 H241 0.9700 . ?
C155 C156 1.499(9) . ?
C155 H242 0.9700 . ?
C155 H243 0.9700 . ?
C156 H244 0.9600 . ?
C156 H245 0.9600 . ?
C156 H246 0.9600 . ?
O19 C157 1.437(9) . ?
C157 C158 1.513(9) . ?
C157 H247 0.9700 . ?
C157 H248 0.9700 . ?
C158 C159 1.529(9) . ?
C158 H249 0.9700 . ?
C158 H250 0.9700 . ?
C159 C160 1.489(9) . ?
C159 H251 0.9700 . ?
C159 H252 0.9700 . ?
C160 C161 1.519(9) . ?
C160 H253 0.9700 . ?
C160 H254 0.9700 . ?
C161 C162 1.489(9) . ?
C161 H255 0.9700 . ?
C161 H256 0.9700 . ?
C162 H257 0.9600 . ?
C162 H258 0.9600 . ?
C162 H259 0.9600 . ?
