#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501942.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_4501942
loop_
_publ_author_name
'Momose, Aaron Alexander'
'Bosch, Eric'
_publ_section_title
;
 Serendipity in the Crystallization of a Series of
 C-Alkylcalix[4]resorcinarenes from Alcoholic Solvents
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4043
_journal_paper_doi               10.1021/cg100737c
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C72 H112 O8, 4.5(C4 H10 O), CO'
_chemical_formula_sum            'C91 H157 O13.5'
_chemical_formula_weight         1467.17
_chemical_name_common
; 
C-Undecylresorcinarene complex with t-butanol and methanol 
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.9620(10)
_cell_angle_beta                 92.4990(10)
_cell_angle_gamma                101.8350(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2237(12)
_cell_length_b                   15.7919(13)
_cell_length_c                   22.0893(18)
_cell_measurement_reflns_used    4253
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20.94
_cell_measurement_theta_min      2.16
_cell_volume                     4941.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53133
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         17409
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.2299
_refine_ls_R_factor_gt           0.1111
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3074
_refine_ls_wR_factor_ref         0.4000
_reflns_number_gt                6750
_reflns_number_total             17409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100737c_si_001.cif
_cod_data_source_block           com07
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C91 H157 O13.50'
_cod_database_code               4501942
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7309(2) 0.6462(3) 0.85602(19) 0.0677(11) Uani 1 1 d . . .
H1O H 0.7711 0.6362 0.8785 0.081 Uiso 1 1 calc R . .
C1 C 0.5283(3) 0.4897(4) 0.7659(2) 0.0539(14) Uani 1 1 d . . .
H1 H 0.4730 0.4921 0.7455 0.065 Uiso 1 1 calc R . .
O2 O 0.6448(2) 0.3234(2) 0.79756(18) 0.0643(10) Uani 1 1 d . . .
H2O H 0.5975 0.2850 0.7973 0.077 Uiso 1 1 calc R . .
C2 C 0.5888(3) 0.5711(4) 0.7953(2) 0.0511(13) Uani 1 1 d . E .
O3 O 0.4968(2) 0.1995(2) 0.80013(18) 0.0683(11) Uani 1 1 d . . .
H3O H 0.5042 0.1761 0.8291 0.082 Uiso 1 1 calc R . .
C3 C 0.6685(3) 0.5660(4) 0.8264(3) 0.0551(14) Uani 1 1 d . . .
O4 O 0.2188(2) 0.2191(2) 0.89193(18) 0.0627(10) Uani 1 1 d . . .
H4O H 0.2357 0.1824 0.9082 0.075 Uiso 1 1 calc R . .
C4 C 0.6857(3) 0.4842(4) 0.8270(3) 0.0552(14) Uani 1 1 d . . .
H4 H 0.7402 0.4823 0.8488 0.066 Uiso 1 1 calc R . .
O5 O 0.1525(2) 0.3576(2) 0.95793(16) 0.0606(10) Uani 1 1 d . . .
H5O H 0.1009 0.3299 0.9392 0.073 Uiso 1 1 calc R . .
C5 C 0.6228(3) 0.4041(4) 0.7955(3) 0.0557(14) Uani 1 1 d . . .
O6 O 0.2390(2) 0.6802(2) 1.01507(17) 0.0602(10) Uani 1 1 d . . .
H6O H 0.2244 0.6736 1.0499 0.072 Uiso 1 1 calc R . .
C6 C 0.5417(3) 0.4039(4) 0.7636(2) 0.0545(14) Uani 1 1 d . . .
O7 O 0.3834(2) 0.8038(2) 1.00672(18) 0.0624(10) Uani 1 1 d . . .
H7O H 0.3332 0.7692 1.0061 0.075 Uiso 1 1 calc R . .
C7 C 0.4727(3) 0.3165(4) 0.7275(2) 0.0573(14) Uani 1 1 d . . .
H7 H 0.5068 0.2673 0.7155 0.069 Uiso 1 1 calc R . .
O8 O 0.6588(2) 0.7828(2) 0.92105(19) 0.0676(11) Uani 1 1 d . . .
H8O H 0.6810 0.7377 0.9057 0.081 Uiso 1 1 calc R . .
C8 C 0.4041(3) 0.2896(3) 0.7709(2) 0.0516(13) Uani 1 1 d . . .
O9 O 0.8715(2) 0.6296(3) 0.91826(19) 0.0730(12) Uani 1 1 d . . .
H9O H 0.8726 0.6330 0.9569 0.088 Uiso 1 1 calc R . .
C9 C 0.4187(3) 0.2324(3) 0.8064(3) 0.0544(14) Uani 1 1 d . . .
O10 O 0.7972(2) 0.3227(3) 0.86894(19) 0.0700(11) Uani 1 1 d . . .
H10O H 0.7474 0.3201 0.8497 0.084 Uiso 1 1 calc R . .
C10 C 0.3578(3) 0.2082(3) 0.8460(3) 0.0571(14) Uani 1 1 d . . .
H10 H 0.3690 0.1690 0.8694 0.069 Uiso 1 1 calc R . .
O11 O 0.5232(3) 0.1024(2) 0.87547(19) 0.0723(11) Uani 1 1 d . . .
H11O H 0.5502 0.1260 0.9124 0.087 Uiso 1 1 calc R . .
C11 C 0.2798(3) 0.2413(3) 0.8516(2) 0.0527(13) Uani 1 1 d . . .
O12 O 0.2577(2) 0.1138(3) 0.9589(2) 0.0705(11) Uani 1 1 d . . .
H12O H 0.2818 0.1456 0.9956 0.085 Uiso 1 1 calc R . .
C12 C 0.2623(3) 0.2989(3) 0.8170(2) 0.0490(13) Uani 1 1 d . . .
O13 O 0.4635(11) 0.5001(12) 0.9391(7) 0.180(6) Uani 0.50 1 d P . .
H13O H 0.4068 0.4885 0.9369 0.216 Uiso 0.50 1 calc PR . .
C13 C 0.3260(3) 0.3214(3) 0.7779(2) 0.0490(13) Uani 1 1 d . . .
H13 H 0.3153 0.3609 0.7547 0.059 Uiso 1 1 calc R . .
C14 C 0.1767(3) 0.3362(3) 0.8248(2) 0.0510(13) Uani 1 1 d . . .
H14 H 0.1324 0.2932 0.8402 0.061 Uiso 1 1 calc R . .
C15 C 0.1952(3) 0.4275(3) 0.8764(2) 0.0456(12) Uani 1 1 d . . .
C16 C 0.1820(3) 0.4334(4) 0.9389(3) 0.0493(13) Uani 1 1 d . . .
C17 C 0.1971(3) 0.5170(4) 0.9856(3) 0.0532(13) Uani 1 1 d . . .
H17 H 0.1876 0.5200 1.0283 0.064 Uiso 1 1 calc R . .
C18 C 0.2261(3) 0.5963(4) 0.9700(3) 0.0501(13) Uani 1 1 d . . .
C19 C 0.2414(3) 0.5934(3) 0.9079(3) 0.0455(12) Uani 1 1 d . . .
C20 C 0.2261(3) 0.5084(4) 0.8630(2) 0.0450(12) Uani 1 1 d . . .
H20 H 0.2374 0.5052 0.8206 0.054 Uiso 1 1 calc R . .
C21 C 0.2735(3) 0.6804(3) 0.8895(2) 0.0468(12) Uani 1 1 d . . .
H21 H 0.2519 0.7295 0.9209 0.056 Uiso 1 1 calc R . .
C22 C 0.3767(3) 0.7095(3) 0.8979(3) 0.0469(13) Uani 1 1 d . . .
C23 C 0.4251(3) 0.7657(3) 0.9546(3) 0.0475(13) Uani 1 1 d . . .
C24 C 0.5188(3) 0.7880(3) 0.9605(3) 0.0552(14) Uani 1 1 d . . .
H24 H 0.5513 0.8264 1.0000 0.066 Uiso 1 1 calc R . .
C25 C 0.5646(3) 0.7558(4) 0.9107(3) 0.0504(13) Uani 1 1 d . . .
C26 C 0.5197(3) 0.6997(3) 0.8524(3) 0.0492(13) Uani 1 1 d . E .
C27 C 0.4266(3) 0.6767(3) 0.8478(2) 0.0469(12) Uani 1 1 d . . .
H27 H 0.3946 0.6365 0.8087 0.056 Uiso 1 1 calc R . .
C28 C 0.5695(3) 0.6610(4) 0.7952(3) 0.0574(15) Uani 1 1 d . . .
H28 H 0.6296 0.7043 0.8016 0.069 Uiso 1 1 calc R A 1
C29 C 0.4292(4) 0.3216(4) 0.6659(3) 0.0699(16) Uani 1 1 d . . .
H29A H 0.3941 0.3692 0.6766 0.084 Uiso 1 1 calc R . .
H29B H 0.4777 0.3411 0.6412 0.084 Uiso 1 1 calc R . .
C30 C 0.3672(6) 0.2343(6) 0.6237(4) 0.119(3) Uani 1 1 d . . .
H30A H 0.3163 0.2157 0.6469 0.143 Uiso 1 1 calc R . .
H30B H 0.4009 0.1855 0.6133 0.143 Uiso 1 1 calc R . .
C31 C 0.3296(7) 0.2465(7) 0.5612(4) 0.151(4) Uani 1 1 d . . .
H31A H 0.3038 0.3011 0.5728 0.181 Uiso 1 1 calc R . .
H31B H 0.3812 0.2596 0.5369 0.181 Uiso 1 1 calc R . .
C32 C 0.2589(9) 0.1692(8) 0.5170(4) 0.176(5) Uani 1 1 d . . .
H32A H 0.2824 0.1133 0.5072 0.211 Uiso 1 1 calc R . .
H32B H 0.2048 0.1590 0.5395 0.211 Uiso 1 1 calc R . .
C33 C 0.2312(10) 0.1831(10) 0.4567(5) 0.221(7) Uani 1 1 d D D .
H33A H 0.2857 0.1938 0.4345 0.265 Uiso 1 1 calc R . .
H33B H 0.2079 0.2392 0.4667 0.265 Uiso 1 1 calc R . .
C34 C 0.1618(14) 0.1083(12) 0.4117(6) 0.289(10) Uani 1 1 d D . .
H34A H 0.1057 0.0990 0.4323 0.347 Uiso 1 1 calc R B 3
H34B H 0.1835 0.0513 0.4018 0.347 Uiso 1 1 calc R B 3
C40 C 0.1318(3) 0.3378(4) 0.7615(3) 0.0598(15) Uani 1 1 d . . .
H40A H 0.0819 0.3695 0.7707 0.072 Uiso 1 1 calc R . .
H40B H 0.1767 0.3736 0.7421 0.072 Uiso 1 1 calc R . .
C41 C 0.0952(4) 0.2461(4) 0.7143(3) 0.0817(19) Uani 1 1 d . . .
H41A H 0.0521 0.2088 0.7339 0.098 Uiso 1 1 calc R . .
H41B H 0.1453 0.2153 0.7027 0.098 Uiso 1 1 calc R . .
C42 C 0.0465(5) 0.2534(5) 0.6531(3) 0.105(2) Uani 1 1 d . . .
H42A H 0.0004 0.2893 0.6657 0.125 Uiso 1 1 calc R . .
H42B H 0.0912 0.2869 0.6322 0.125 Uiso 1 1 calc R . .
C43 C 0.0008(7) 0.1619(6) 0.6052(4) 0.128(3) Uani 1 1 d . . .
H43A H -0.0456 0.1293 0.6255 0.153 Uiso 1 1 calc R . .
H43B H 0.0463 0.1250 0.5937 0.153 Uiso 1 1 calc R . .
C44 C -0.0439(8) 0.1696(7) 0.5443(5) 0.165(5) Uani 1 1 d . . .
H44A H -0.0833 0.2130 0.5568 0.198 Uiso 1 1 calc R . .
H44B H 0.0042 0.1965 0.5222 0.198 Uiso 1 1 calc R . .
C45 C -0.0974(12) 0.0867(9) 0.4988(5) 0.231(8) Uani 1 1 d . . .
H45A H -0.1480 0.0619 0.5200 0.277 Uiso 1 1 calc R . .
H45B H -0.0592 0.0418 0.4885 0.277 Uiso 1 1 calc R . .
C46 C -0.1369(10) 0.0944(8) 0.4361(6) 0.212(7) Uani 1 1 d D . .
H46A H -0.1730 0.1411 0.4467 0.255 Uiso 1 1 calc R . .
H46B H -0.0860 0.1171 0.4144 0.255 Uiso 1 1 calc R . .
C47 C -0.1917(14) 0.0147(12) 0.3922(5) 0.317(12) Uani 1 1 d D . .
H47A H -0.2370 -0.0109 0.4168 0.380 Uiso 1 1 calc R . .
H47B H -0.1523 -0.0288 0.3800 0.380 Uiso 1 1 calc R . .
C48 C -0.2412(10) 0.0103(10) 0.3334(7) 0.214(6) Uiso 1 1 d D . .
H48A H -0.2897 -0.0458 0.3185 0.257 Uiso 1 1 calc R . .
H48B H -0.2687 0.0635 0.3396 0.257 Uiso 1 1 calc R . .
C49 C -0.1776(17) 0.0105(15) 0.2894(10) 0.321(10) Uiso 1 1 d D . .
H49A H -0.1406 0.0736 0.3032 0.386 Uiso 1 1 calc R . .
H49B H -0.2132 0.0036 0.2490 0.386 Uiso 1 1 calc R . .
C50 C -0.1115(17) -0.0468(19) 0.2702(13) 0.405(15) Uiso 1 1 d D . .
H50A H -0.0700 -0.0397 0.3074 0.608 Uiso 1 1 calc R . .
H50B H -0.0773 -0.0281 0.2379 0.608 Uiso 1 1 calc R . .
H50C H -0.1437 -0.1107 0.2525 0.608 Uiso 1 1 calc R . .
C51 C 0.2299(3) 0.6732(4) 0.8240(2) 0.0535(14) Uani 1 1 d . . .
H51A H 0.2551 0.6302 0.7911 0.064 Uiso 1 1 calc R . .
H51B H 0.1643 0.6475 0.8211 0.064 Uiso 1 1 calc R . .
C52 C 0.2439(4) 0.7631(4) 0.8096(3) 0.0719(17) Uani 1 1 d . . .
H52A H 0.2084 0.8017 0.8371 0.086 Uiso 1 1 calc R . .
H52B H 0.3084 0.7946 0.8210 0.086 Uiso 1 1 calc R . .
C53 C 0.2178(6) 0.7545(6) 0.7424(4) 0.127(3) Uani 1 1 d . . .
H53A H 0.2269 0.8167 0.7389 0.152 Uiso 1 1 calc R . .
H53B H 0.2608 0.7247 0.7164 0.152 Uiso 1 1 calc R . .
C54 C 0.1259(4) 0.7049(5) 0.7127(3) 0.089(2) Uani 1 1 d . . .
H54A H 0.1191 0.6413 0.7130 0.107 Uiso 1 1 calc R . .
H54B H 0.0833 0.7311 0.7411 0.107 Uiso 1 1 calc R . .
C55 C 0.0954(6) 0.7014(6) 0.6483(4) 0.133(3) Uani 1 1 d . . .
H55A H 0.0961 0.7647 0.6496 0.160 Uiso 1 1 calc R . .
H55B H 0.1423 0.6823 0.6212 0.160 Uiso 1 1 calc R . .
C56 C 0.0097(6) 0.6463(6) 0.6148(4) 0.123(3) Uani 1 1 d . . .
H56A H -0.0370 0.6660 0.6419 0.148 Uiso 1 1 calc R . .
H56B H 0.0090 0.5833 0.6143 0.148 Uiso 1 1 calc R . .
C57 C -0.0225(6) 0.6406(7) 0.5500(4) 0.128(3) Uani 1 1 d . . .
H57A H -0.0237 0.7032 0.5504 0.153 Uiso 1 1 calc R . .
H57B H 0.0244 0.6220 0.5227 0.153 Uiso 1 1 calc R . .
C58 C -0.1061(7) 0.5845(7) 0.5183(4) 0.146(4) Uani 1 1 d . . .
H58A H -0.1533 0.6039 0.5450 0.175 Uiso 1 1 calc R . .
H58B H -0.1056 0.5220 0.5186 0.175 Uiso 1 1 calc R . .
C59 C -0.1373(6) 0.5776(6) 0.4523(3) 0.111(3) Uani 1 1 d . . .
H59A H -0.1390 0.6399 0.4523 0.133 Uiso 1 1 calc R . .
H59B H -0.0894 0.5596 0.4259 0.133 Uiso 1 1 calc R . .
C60 C -0.2200(7) 0.5204(7) 0.4197(5) 0.156(4) Uani 1 1 d . . .
H60A H -0.2682 0.5390 0.4456 0.187 Uiso 1 1 calc R . .
H60B H -0.2189 0.4581 0.4200 0.187 Uiso 1 1 calc R . .
C61 C -0.2490(5) 0.5140(6) 0.3534(3) 0.114(3) Uani 1 1 d . . .
H61A H -0.2509 0.5746 0.3510 0.172 Uiso 1 1 calc R . .
H61B H -0.3092 0.4737 0.3399 0.172 Uiso 1 1 calc R . .
H61C H -0.2061 0.4895 0.3253 0.172 Uiso 1 1 calc R . .
C73 C 1.0238(4) 0.7126(5) 0.9300(4) 0.096(2) Uani 1 1 d . . .
H73A H 1.0028 0.7616 0.9192 0.143 Uiso 1 1 calc R . .
H73B H 1.0835 0.7100 0.9156 0.143 Uiso 1 1 calc R . .
H73C H 1.0279 0.7244 0.9762 0.143 Uiso 1 1 calc R . .
C74 C 0.9587(3) 0.6240(5) 0.8979(3) 0.0703(17) Uani 1 1 d . . .
C75 C 0.9873(4) 0.5462(5) 0.9146(4) 0.100(2) Uani 1 1 d . . .
H75A H 1.0027 0.5632 0.9608 0.150 Uiso 1 1 calc R . .
H75B H 1.0401 0.5331 0.8930 0.150 Uiso 1 1 calc R . .
H75C H 0.9376 0.4920 0.9008 0.150 Uiso 1 1 calc R . .
C76 C 0.9443(5) 0.6015(7) 0.8260(3) 0.123(3) Uani 1 1 d . . .
H76A H 0.9013 0.5428 0.8080 0.185 Uiso 1 1 calc R . .
H76B H 1.0020 0.5983 0.8085 0.185 Uiso 1 1 calc R . .
H76C H 0.9203 0.6489 0.8152 0.185 Uiso 1 1 calc R . .
C77 C 0.9247(5) 0.2612(6) 0.8726(4) 0.111(3) Uani 1 1 d . . .
H77A H 0.9629 0.3211 0.8768 0.166 Uiso 1 1 calc R . .
H77B H 0.9554 0.2138 0.8511 0.166 Uiso 1 1 calc R . .
H77C H 0.9133 0.2567 0.9150 0.166 Uiso 1 1 calc R . .
C78 C 0.8353(4) 0.2489(5) 0.8337(3) 0.083(2) Uani 1 1 d . . .
C79 C 0.7717(6) 0.1603(5) 0.8283(5) 0.134(3) Uani 1 1 d . . .
H79A H 0.7568 0.1589 0.8708 0.201 Uiso 1 1 calc R . .
H79B H 0.8003 0.1100 0.8092 0.201 Uiso 1 1 calc R . .
H79C H 0.7162 0.1540 0.8015 0.201 Uiso 1 1 calc R . .
C80 C 0.8518(5) 0.2588(6) 0.7694(4) 0.119(3) Uani 1 1 d . . .
H80A H 0.8938 0.3172 0.7746 0.178 Uiso 1 1 calc R . .
H80B H 0.7946 0.2568 0.7463 0.178 Uiso 1 1 calc R . .
H80C H 0.8779 0.2091 0.7453 0.178 Uiso 1 1 calc R . .
C81 C 0.5892(6) -0.0246(6) 0.8619(6) 0.168(5) Uani 1 1 d . . .
H81A H 0.6230 -0.0121 0.8276 0.252 Uiso 1 1 calc R . .
H81B H 0.5760 -0.0900 0.8562 0.252 Uiso 1 1 calc R . .
H81C H 0.6252 0.0084 0.9030 0.252 Uiso 1 1 calc R . .
C82 C 0.5028(5) 0.0057(4) 0.8602(3) 0.0772(18) Uani 1 1 d . . .
C83 C 0.4472(7) -0.0225(5) 0.9082(4) 0.127(3) Uani 1 1 d . . .
H83A H 0.4843 -0.0036 0.9493 0.191 Uiso 1 1 calc R . .
H83B H 0.4252 -0.0887 0.8939 0.191 Uiso 1 1 calc R . .
H83C H 0.3957 0.0065 0.9128 0.191 Uiso 1 1 calc R . .
C84 C 0.4409(7) -0.0307(5) 0.7965(4) 0.128(3) Uani 1 1 d . . .
H84A H 0.3842 -0.0106 0.8027 0.191 Uiso 1 1 calc R . .
H84B H 0.4279 -0.0973 0.7820 0.191 Uiso 1 1 calc R . .
H84C H 0.4712 -0.0073 0.7645 0.191 Uiso 1 1 calc R . .
C85 C 0.2089(6) -0.0103(5) 1.0004(4) 0.121(3) Uani 1 1 d . . .
H85A H 0.2530 -0.0414 0.9779 0.181 Uiso 1 1 calc R . .
H85B H 0.1563 -0.0555 1.0039 0.181 Uiso 1 1 calc R . .
H85C H 0.2366 0.0281 1.0430 0.181 Uiso 1 1 calc R . .
C86 C 0.1793(4) 0.0484(4) 0.9636(4) 0.082(2) Uani 1 1 d . . .
C87 C 0.1122(5) 0.1030(6) 0.9963(5) 0.130(3) Uani 1 1 d . . .
H87A H 0.1426 0.1487 1.0359 0.195 Uiso 1 1 calc R . .
H87B H 0.0613 0.0617 1.0060 0.195 Uiso 1 1 calc R . .
H87C H 0.0899 0.1332 0.9679 0.195 Uiso 1 1 calc R . .
C88 C 0.1434(6) -0.0071(5) 0.8965(4) 0.126(3) Uani 1 1 d . . .
H88A H 0.1162 0.0295 0.8756 0.189 Uiso 1 1 calc R . .
H88B H 0.0977 -0.0607 0.8967 0.189 Uiso 1 1 calc R . .
H88C H 0.1929 -0.0266 0.8734 0.189 Uiso 1 1 calc R . .
C89 C 0.4489(12) 0.5860(13) 1.0364(9) 0.201(7) Uani 0.75 1 d P . .
H89A H 0.4144 0.6009 1.0040 0.301 Uiso 0.75 1 calc PR . .
H89B H 0.4951 0.6399 1.0607 0.301 Uiso 0.75 1 calc PR . .
H89C H 0.4081 0.5663 1.0653 0.301 Uiso 0.75 1 calc PR . .
C90 C 0.5000 0.5000 1.0000 0.171(7) Uani 1 2 d S . .
C91 C 0.4057(11) 0.4225(11) 1.0070(10) 0.204(8) Uani 0.75 1 d P . .
H91A H 0.3620 0.4062 0.9693 0.306 Uiso 0.75 1 calc PR . .
H91B H 0.3782 0.4496 1.0451 0.306 Uiso 0.75 1 calc PR . .
H91C H 0.4235 0.3678 1.0106 0.306 Uiso 0.75 1 calc PR . .
C100 C 0.621(3) 1.047(3) 0.6525(19) 0.265(16) Uiso 0.50 1 d P . .
C101 C 0.530(3) 1.062(3) 0.6309(17) 0.249(14) Uiso 0.50 1 d P C .
O102 O 0.610(3) 1.115(3) 0.6136(18) 0.365(16) Uiso 0.50 1 d P C 6
O103 O 0.575(2) 1.005(2) 0.5601(17) 0.334(14) Uiso 0.50 1 d P . .
C35A C 0.1403(16) 0.1292(16) 0.3480(9) 0.319(10) Uiso 0.404(17) 1 d PD D 3
H35A H 0.1004 0.1726 0.3562 0.383 Uiso 0.404(17) 1 calc PR D 3
H35B H 0.1975 0.1601 0.3364 0.383 Uiso 0.404(17) 1 calc PR D 3
C36A C 0.097(3) 0.050(2) 0.2920(14) 0.30(3) Uiso 0.404(17) 1 d PD D 3
H36A H 0.0446 0.0102 0.3026 0.362 Uiso 0.404(17) 1 calc PR D 3
H36B H 0.1403 0.0138 0.2729 0.362 Uiso 0.404(17) 1 calc PR D 3
C37A C 0.068(2) 0.104(3) 0.2491(16) 0.218(17) Uiso 0.404(17) 1 d PD D 3
H37A H 0.0269 0.0628 0.2113 0.261 Uiso 0.404(17) 1 calc PR D 3
H37B H 0.0358 0.1500 0.2731 0.261 Uiso 0.404(17) 1 calc PR D 3
C38A C 0.156(3) 0.152(6) 0.228(3) 0.44(6) Uiso 0.404(17) 1 d PD D 3
H38A H 0.1799 0.2137 0.2583 0.534 Uiso 0.404(17) 1 calc PR D 3
H38B H 0.2027 0.1161 0.2264 0.534 Uiso 0.404(17) 1 calc PR D 3
C39A C 0.127(3) 0.156(3) 0.1616(18) 0.227(18) Uiso 0.404(17) 1 d PD D 3
H39A H 0.1796 0.1813 0.1436 0.341 Uiso 0.404(17) 1 calc PR D 3
H39B H 0.0829 0.1943 0.1651 0.341 Uiso 0.404(17) 1 calc PR D 3
H39C H 0.0986 0.0943 0.1339 0.341 Uiso 0.404(17) 1 calc PR D 3
C62A C 0.5233(4) 0.6581(5) 0.7315(3) 0.0776(19) Uani 0.512(7) 1 d PD E 1
H62A H 0.4672 0.6095 0.7197 0.093 Uiso 0.50 1 calc PR E 1
H62B H 0.5066 0.7168 0.7357 0.093 Uiso 0.50 1 calc PR E 1
C63A C 0.5844(12) 0.6404(12) 0.6800(7) 0.124(6) Uiso 0.512(7) 1 d PD E 1
H63C H 0.6116 0.5898 0.6830 0.148 Uiso 0.50 1 calc PR E 1
H63D H 0.6342 0.6951 0.6882 0.148 Uiso 0.50 1 calc PR E 1
C64A C 0.539(2) 0.617(3) 0.6116(9) 0.33(2) Uiso 0.512(7) 1 d PD E 1
H64A H 0.5354 0.6751 0.6049 0.400 Uiso 0.50 1 calc PR E 1
H64B H 0.4767 0.5832 0.6110 0.400 Uiso 0.50 1 calc PR E 1
C65A C 0.5764(13) 0.5621(15) 0.5518(8) 0.188(10) Uiso 0.512(7) 1 d PD E 1
H65C H 0.6155 0.6051 0.5340 0.225 Uiso 0.50 1 calc PR E 1
H65D H 0.6139 0.5244 0.5644 0.225 Uiso 0.50 1 calc PR E 1
C66A C 0.5000 0.5000 0.5000 0.325(15) Uiso 1.025(14) 2 d SPD E 1
H66A H 0.5247 0.4590 0.4655 0.390 Uiso 0.50 1 calc PR E 1
H66B H 0.4550 0.4626 0.5184 0.390 Uiso 0.50 1 calc PR E 1
C67A C 0.4575(18) 0.5631(17) 0.4750(13) 0.242(14) Uiso 0.512(7) 1 d PD E 1
H67A H 0.4321 0.6023 0.5102 0.291 Uiso 0.50 1 calc PR E 1
H67B H 0.5049 0.6030 0.4601 0.291 Uiso 0.50 1 calc PR E 1
C68A C 0.3848(19) 0.5145(19) 0.4218(13) 0.234(13) Uiso 0.512(7) 1 d PD E 1
H68A H 0.4121 0.4790 0.3859 0.280 Uiso 0.50 1 calc PR E 1
H68B H 0.3411 0.4705 0.4360 0.280 Uiso 0.50 1 calc PR E 1
C69A C 0.335(2) 0.569(2) 0.3976(17) 0.301(19) Uiso 0.512(7) 1 d PD E 1
H69A H 0.3797 0.6147 0.3854 0.361 Uiso 0.50 1 calc PR E 1
H69B H 0.3076 0.6040 0.4341 0.361 Uiso 0.50 1 calc PR E 1
C70A C 0.262(2) 0.530(3) 0.3439(16) 0.261(18) Uiso 0.512(7) 1 d PD E 1
H70A H 0.2162 0.4807 0.3517 0.313 Uiso 0.50 1 calc PR E 1
H70B H 0.2869 0.5044 0.3036 0.313 Uiso 0.50 1 calc PR E 1
C71A C 0.220(2) 0.611(3) 0.341(3) 0.46(4) Uiso 0.512(7) 1 d PD E 1
H71A H 0.2508 0.6681 0.3744 0.549 Uiso 0.50 1 calc PR E 1
H71B H 0.2226 0.6209 0.2989 0.549 Uiso 0.50 1 calc PR E 1
C72A C 0.1226(19) 0.581(2) 0.3532(14) 0.224(12) Uiso 0.512(7) 1 d PD E 1
H72A H 0.0899 0.5324 0.3155 0.337 Uiso 0.50 1 calc PR E 1
H72B H 0.0936 0.6322 0.3622 0.337 Uiso 0.50 1 calc PR E 1
H72C H 0.1218 0.5574 0.3899 0.337 Uiso 0.50 1 calc PR E 1
C35B C 0.1403(16) 0.1292(16) 0.3480(9) 0.319(10) Uiso 0.596(17) 1 d PD D 4
H35C H 0.1271 0.0705 0.3134 0.383 Uiso 0.596(17) 1 calc PR D 4
H35D H 0.0837 0.1510 0.3513 0.383 Uiso 0.596(17) 1 calc PR D 4
C36B C 0.208(3) 0.196(3) 0.3262(18) 0.46(3) Uiso 0.596(17) 1 d PD D 4
H36C H 0.2569 0.1646 0.3122 0.549 Uiso 0.596(17) 1 calc PR D 4
H36D H 0.2338 0.2464 0.3652 0.549 Uiso 0.596(17) 1 calc PR D 4
C37B C 0.189(3) 0.2416(19) 0.2737(15) 0.38(3) Uiso 0.596(17) 1 d PD D 4
H37C H 0.1595 0.2929 0.2911 0.451 Uiso 0.596(17) 1 calc PR D 4
H37D H 0.2453 0.2644 0.2574 0.451 Uiso 0.596(17) 1 calc PR D 4
C38B C 0.1240(16) 0.1639(18) 0.2201(12) 0.197(11) Uiso 0.596(17) 1 d PD D 4
H38C H 0.0729 0.1318 0.2372 0.236 Uiso 0.596(17) 1 calc PR D 4
H38D H 0.1006 0.1863 0.1867 0.236 Uiso 0.596(17) 1 calc PR D 4
C39B C 0.191(2) 0.104(2) 0.1962(15) 0.282(18) Uiso 0.596(17) 1 d PD D 4
H39D H 0.1595 0.0500 0.1619 0.423 Uiso 0.596(17) 1 calc PR D 4
H39E H 0.2147 0.0866 0.2313 0.423 Uiso 0.596(17) 1 calc PR D 4
H39F H 0.2403 0.1388 0.1800 0.423 Uiso 0.596(17) 1 calc PR D 4
C62B C 0.5233(4) 0.6581(5) 0.7315(3) 0.0776(19) Uani 0.488(7) 1 d PD E 2
H62C H 0.5585 0.6295 0.6979 0.093 Uiso 0.50 1 calc PR E 2
H62D H 0.4633 0.6159 0.7248 0.093 Uiso 0.50 1 calc PR E 2
C63B C 0.5087(9) 0.7407(8) 0.7190(5) 0.075(4) Uani 0.488(7) 1 d PD E 2
H63A H 0.5673 0.7855 0.7275 0.090 Uiso 0.50 1 calc PR E 2
H63B H 0.4680 0.7673 0.7490 0.090 Uiso 0.50 1 calc PR E 2
C64B C 0.4673(10) 0.7244(10) 0.6495(6) 0.097(5) Uiso 0.488(7) 1 d PD E 2
H64C H 0.5116 0.7056 0.6199 0.116 Uiso 0.50 1 calc PR E 2
H64D H 0.4131 0.6737 0.6391 0.116 Uiso 0.50 1 calc PR E 2
C65B C 0.4412(14) 0.8062(12) 0.6390(8) 0.136(7) Uiso 0.488(7) 1 d PD E 2
H65A H 0.4924 0.8595 0.6566 0.163 Uiso 0.50 1 calc PR E 2
H65B H 0.3895 0.8185 0.6632 0.163 Uiso 0.50 1 calc PR E 2
C66B C 0.4153(16) 0.7968(17) 0.5690(9) 0.178(9) Uiso 0.488(7) 1 d PD E 2
H66C H 0.4150 0.8574 0.5649 0.214 Uiso 0.50 1 calc PR E 2
H66D H 0.4610 0.7723 0.5429 0.214 Uiso 0.50 1 calc PR E 2
C67B C 0.3269(18) 0.737(2) 0.5455(14) 0.213(12) Uiso 0.488(7) 1 d PD E 2
H67C H 0.2783 0.7639 0.5658 0.256 Uiso 0.50 1 calc PR E 2
H67D H 0.3232 0.6769 0.5524 0.256 Uiso 0.50 1 calc PR E 2
C68B C 0.322(4) 0.728(4) 0.4735(15) 0.47(4) Uiso 0.488(7) 1 d PD E 2
H68C H 0.3108 0.7850 0.4675 0.567 Uiso 0.50 1 calc PR E 2
H68D H 0.3811 0.7205 0.4580 0.567 Uiso 0.50 1 calc PR E 2
C69B C 0.247(3) 0.647(3) 0.434(2) 0.31(2) Uiso 0.488(7) 1 d PD E 2
H69C H 0.1861 0.6588 0.4394 0.369 Uiso 0.50 1 calc PR E 2
H69D H 0.2508 0.5899 0.4430 0.369 Uiso 0.50 1 calc PR E 2
C70B C 0.281(3) 0.652(2) 0.3686(19) 0.36(3) Uiso 0.488(7) 1 d PD E 2
H70C H 0.2803 0.7107 0.3607 0.428 Uiso 0.50 1 calc PR E 2
H70D H 0.3407 0.6373 0.3624 0.428 Uiso 0.50 1 calc PR E 2
C71B C 0.2012(14) 0.5739(15) 0.3311(11) 0.135(7) Uiso 0.488(7) 1 d PD E 2
H71C H 0.1456 0.5818 0.3514 0.162 Uiso 0.50 1 calc PR E 2
H71D H 0.1918 0.5765 0.2871 0.162 Uiso 0.50 1 calc PR E 2
C72B C 0.2178(19) 0.4819(16) 0.3287(13) 0.176(10) Uiso 0.488(7) 1 d PD E 2
H72D H 0.2655 0.4894 0.3624 0.264 Uiso 0.50 1 calc PR E 2
H72E H 0.2366 0.4536 0.2871 0.264 Uiso 0.50 1 calc PR E 2
H72F H 0.1622 0.4431 0.3351 0.264 Uiso 0.50 1 calc PR E 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_
_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
C2 C1 C6 125.3(5) . .
C1 C2 C3 116.2(5) . .
C1 C2 C28 122.1(4) . .
C3 C2 C28 121.7(5) . .
C4 C3 O1 120.5(4) . .
C4 C3 C2 121.8(5) . .
O1 C3 C2 117.8(5) . .
C3 C4 C5 119.4(5) . .
C4 C5 C6 122.0(5) . .
C4 C5 O2 116.5(4) . .
C6 C5 O2 121.5(5) . .
C5 C6 C1 115.3(5) . .
C5 C6 C7 122.7(5) . .
C1 C6 C7 122.0(4) . .
C29 C7 C8 113.1(4) . .
C29 C7 C6 112.4(5) . .
C8 C7 C6 110.7(4) . .
C13 C8 C9 116.9(5) . .
C13 C8 C7 122.0(5) . .
C9 C8 C7 121.0(5) . .
C10 C9 O3 120.3(5) . .
C10 C9 C8 121.6(5) . .
O3 C9 C8 118.0(5) . .
C9 C10 C11 119.7(5) . .
O4 C11 C10 120.5(5) . .
O4 C11 C12 118.8(4) . .
C10 C11 C12 120.7(5) . .
C13 C12 C11 117.3(5) . .
C13 C12 C14 122.7(4) . .
C11 C12 C14 119.9(5) . .
C8 C13 C12 123.7(5) . .
C15 C14 C12 110.7(4) . .
C15 C14 C40 113.2(4) . .
C12 C14 C40 113.0(4) . .
C16 C15 C20 117.2(5) . .
C16 C15 C14 121.1(5) . .
C20 C15 C14 121.7(5) . .
O5 C16 C15 122.4(5) . .
O5 C16 C17 116.7(5) . .
C15 C16 C17 120.9(5) . .
C16 C17 C18 120.0(5) . .
O6 C18 C17 121.1(5) . .
O6 C18 C19 118.0(5) . .
C17 C18 C19 120.9(5) . .
C20 C19 C18 117.1(5) . .
C20 C19 C21 121.2(5) . .
C18 C19 C21 121.8(5) . .
C19 C20 C15 123.9(5) . .
C51 C21 C22 114.2(4) . .
C51 C21 C19 112.3(4) . .
C22 C21 C19 110.8(3) . .
C23 C22 C27 116.9(4) . .
C23 C22 C21 122.6(5) . .
C27 C22 C21 120.5(5) . .
C22 C23 O7 122.1(4) . .
C22 C23 C24 120.5(5) . .
O7 C23 C24 117.4(5) . .
C25 C24 C23 120.8(5) . .
C24 C25 C26 121.4(5) . .
C24 C25 O8 116.6(5) . .
C26 C25 O8 122.0(5) . .
C27 C26 C25 117.0(5) . .
C27 C26 C28 120.3(5) . .
C25 C26 C28 122.7(4) . .
C26 C27 C22 123.5(5) . .
C2 C28 C62A 113.3(5) . .
C2 C28 C26 111.2(4) . .
C62A C28 C26 113.3(4) . .
C30 C29 C7 115.9(6) . .
C29 C30 C31 111.4(7) . .
C32 C31 C30 118.1(9) . .
C33 C32 C31 115.0(10) . .
C32 C33 C34 116.6(12) . .
C33 C34 C35A 112.0(14) . .
C41 C40 C14 114.6(5) . .
C40 C41 C42 111.3(6) . .
C43 C42 C41 114.1(7) . .
C42 C43 C44 113.7(8) . .
C45 C44 C43 117.7(9) . .
C44 C45 C46 117.1(10) . .
C47 C46 C45 117.8(12) . .
C46 C47 C48 125.6(16) . .
C49 C48 C47 105.7(16) . .
C48 C49 C50 131(2) . .
C52 C51 C21 114.1(4) . .
C53 C52 C51 114.4(5) . .
C54 C53 C52 119.2(7) . .
C55 C54 C53 120.7(7) . .
C56 C55 C54 122.9(7) . .
C55 C56 C57 124.3(8) . .
C58 C57 C56 122.5(8) . .
C57 C58 C59 122.2(9) . .
C60 C59 C58 122.7(8) . .
C59 C60 C61 121.6(9) . .
O9 C74 C73 108.8(5) . .
O9 C74 C76 104.6(4) . .
C73 C74 C76 113.6(6) . .
O9 C74 C75 108.8(5) . .
C73 C74 C75 111.4(5) . .
C76 C74 C75 109.4(7) . .
O10 C78 C79 109.0(6) . .
O10 C78 C80 109.1(6) . .
C79 C78 C80 111.5(7) . .
O10 C78 C77 104.6(5) . .
C79 C78 C77 112.2(7) . .
C80 C78 C77 110.1(6) . .
O11 C82 C81 108.7(6) . .
O11 C82 C83 109.7(6) . .
C81 C82 C83 109.1(7) . .
O11 C82 C84 105.6(5) . .
C81 C82 C84 117.5(8) . .
C83 C82 C84 106.0(7) . .
O12 C86 C88 105.7(6) . .
O12 C86 C85 108.3(5) . .
C88 C86 C85 110.7(6) . .
O12 C86 C87 106.7(5) . .
C88 C86 C87 111.6(7) . .
C85 C86 C87 113.5(7) . .
O13 C90 O13 180.0(14) . 2_667
O13 C90 C89 89.6(9) . .
O13 C90 C89 90.4(9) 2_667 .
O13 C90 C89 90.4(9) . 2_667
O13 C90 C89 89.6(9) 2_667 2_667
C89 C90 C89 179.998(9) . 2_667
O13 C90 C91 92.6(10) . .
O13 C90 C91 87.4(10) 2_667 .
C89 C90 C91 88.8(8) . .
C89 C90 C91 91.2(8) 2_667 .
O13 C90 C91 87.4(10) . 2_667
O13 C90 C91 92.6(10) 2_667 2_667
C89 C90 C91 91.2(8) . 2_667
C89 C90 C91 88.8(8) 2_667 2_667
C91 C90 C91 179.997(3) . 2_667
C101 C100 O102 56(2) . .
O102 C101 C100 64(3) . .
O102 C101 O103 64(2) . .
C100 C101 O103 73(2) . .
C101 O102 C100 60(2) . .
C101 O102 O103 68(2) . .
C100 O102 O103 73(2) . .
O102 O103 C101 48.7(17) . .
C36A C35A C34 116.7(19) . .
C35A C36A C37A 98(2) . .
C38A C37A C36A 106(2) . .
C39A C38A C37A 104(2) . .
C63A C62A C28 110.9(8) . .
C62A C63A C64A 115.6(16) . .
C63A C64A C65A 124(2) . .
C66A C65A C64A 112.3(17) . .
C67A C66A C65A 105.7(12) . .
C68A C67A C66A 113.3(18) . .
C69A C68A C67A 117(2) . .
C68A C69A C70A 123(3) . .
C69A C70A C71A 105(2) . .
C72A C71A C70A 103(2) . .
C38B C37B C36B 104(2) . .
C39B C38B C37B 98.7(19) . .
C65B C64B C63B 113.9(12) . .
C64B C65B C66B 114.5(16) . .
C67B C66B C65B 111(2) . .
C66B C67B C68B 101(2) . .
C69B C68B C67B 111(4) . .
C68B C69B C70B 93(3) . .
C71B C70B C69B 92(3) . .
C72B C71B C70B 111.9(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.380(6) .
C1 C2 1.377(7) .
C1 C6 1.398(7) .
O2 C5 1.395(6) .
C2 C3 1.397(7) .
C2 C28 1.507(7) .
O3 C9 1.388(6) .
C3 C4 1.373(7) .
O4 C11 1.379(6) .
C4 C5 1.390(7) .
O5 C16 1.377(6) .
C5 C6 1.394(7) .
O6 C18 1.375(6) .
C6 C7 1.528(8) .
O7 C23 1.382(6) .
C7 C29 1.519(7) .
C7 C8 1.527(7) .
O8 C25 1.398(5) .
C8 C13 1.381(7) .
C8 C9 1.399(7) .
O9 C74 1.432(6) .
C9 C10 1.376(7) .
O10 C78 1.446(7) .
C10 C11 1.388(7) .
O11 C82 1.429(7) .
C11 C12 1.402(7) .
O12 C86 1.438(6) .
C12 C13 1.386(7) .
C12 C14 1.534(7) .
O13 C90 1.433(14) .
C14 C15 1.518(7) .
C14 C40 1.537(7) .
C15 C16 1.384(7) .
C15 C20 1.388(7) .
C16 C17 1.386(7) .
C17 C18 1.386(7) .
C18 C19 1.390(7) .
C19 C20 1.383(7) .
C19 C21 1.536(7) .
C21 C51 1.527(6) .
C21 C22 1.531(6) .
C22 C23 1.378(7) .
C22 C27 1.404(7) .
C23 C24 1.388(7) .
C24 C25 1.358(7) .
C25 C26 1.385(7) .
C26 C27 1.381(6) .
C26 C28 1.539(7) .
C28 C62A 1.530(7) .
C29 C30 1.516(10) .
C30 C31 1.550(11) .
C31 C32 1.509(12) .
C32 C33 1.470(13) .
C33 C34 1.487(18) .
C34 C35A 1.573(12) .
C40 C41 1.494(8) .
C41 C42 1.558(9) .
C42 C43 1.525(10) .
C43 C44 1.527(11) .
C44 C45 1.452(13) .
C45 C46 1.532(13) .
C46 C47 1.417(15) .
C47 C48 1.448(17) .
C48 C49 1.40(2) .
C49 C50 1.482(16) .
C51 C52 1.519(7) .
C52 C53 1.481(9) .
C53 C54 1.473(9) .
C54 C55 1.459(9) .
C55 C56 1.442(10) .
C56 C57 1.464(10) .
C57 C58 1.412(11) .
C58 C59 1.478(10) .
C59 C60 1.412(11) .
C60 C61 1.480(10) .
C73 C74 1.495(9) .
C74 C76 1.518(9) .
C74 C75 1.518(9) .
C77 C78 1.524(9) .
C78 C79 1.499(10) .
C78 C80 1.499(10) .
C81 C82 1.490(10) .
C82 C83 1.496(10) .
C82 C84 1.546(9) .
C85 C86 1.518(9) .
C86 C88 1.495(10) .
C86 C87 1.540(10) .
C89 C90 1.717(19) .
C90 O13 1.433(14) 2_667
C90 C89 1.717(19) 2_667
C90 C91 1.730(16) .
C90 C91 1.730(16) 2_667
C100 C101 1.53(5) .
C100 O102 1.58(5) .
C101 O102 1.46(5) .
C101 O103 1.80(4) .
O102 O103 1.75(4) .
C35A C36A 1.488(18) .
C36A C37A 1.558(19) .
C37A C38A 1.55(2) .
C38A C39A 1.54(2) .
C62A C63A 1.501(17) .
C63A C64A 1.538(17) .
C64A C65A 1.550(18) .
C65A C66A 1.545(15) .
C66A C67A 1.507(16) .
C67A C68A 1.485(17) .
C68A C69A 1.460(18) .
C69A C70A 1.480(18) .
C70A C71A 1.57(2) .
C71A C72A 1.52(2) .
C36B C37B 1.584(19) .
C37B C38B 1.559(19) .
C38B C39B 1.529(19) .
C63B C64B 1.561(13) .
C64B C65B 1.504(15) .
C65B C66B 1.535(13) .
C66B C67B 1.453(18) .
C67B C68B 1.555(19) .
C68B C69B 1.53(2) .
C69B C70B 1.582(19) .
C70B C71B 1.546(19) .
C71B C72B 1.511(17) .
