#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/70/2017077.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017077
loop_
_publ_author_name
'Kubicki, Maciej'
'Koenig, Hanna'
'Paryzek, Zdzisław'
_publ_section_title
;
 Two isomeric cucurbitane derivatives
;
_journal_coeditor_code           BM3076
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o253
_journal_page_last               o256
_journal_paper_doi               10.1107/S0108270109014528
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C36 H58 O6'
_chemical_formula_sum            'C36 H58 O6'
_chemical_formula_weight         586.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4800(12)
_cell_length_b                   19.8818(13)
_cell_length_c                   26.882(2)
_cell_measurement_reflns_used    10862
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.8772
_cell_measurement_theta_min      2.0384
_cell_volume                     7739.0(10)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
;
XP (Siemens, 1989)
Mercury (Macrae et al., 2006)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4 CCD four-circle diffractometer'
_diffrn_measurement_method       '/w scan'
_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  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71201
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.389
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         7878
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1851
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.2757
_reflns_number_gt                3204
_reflns_number_total             7878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm3076.cif
_cod_data_source_block           Irt
_cod_database_code               2017077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.1836(6) 1.0200(3) 0.8419(3) 0.072(2) Uani d . 1 . .
H H1A1 0.1778 0.9847 0.8171 0.086 Uiso calc R 1 . .
H H1A2 0.1249 1.0233 0.8591 0.086 Uiso calc R 1 . .
C C2A 0.2015(8) 1.0852(4) 0.8155(3) 0.102(3) Uani d . 1 . .
H H2A1 0.1450 1.1015 0.8004 0.122 Uiso calc R 1 . .
H H2A2 0.2469 1.0786 0.7895 0.122 Uiso calc R 1 . .
C C3A 0.2376(6) 1.1374(4) 0.8538(3) 0.074(2) Uani d . 1 . .
H H3A 0.1910 1.1421 0.8800 0.089 Uiso calc R 1 . .
O O31A 0.2473(4) 1.2010(3) 0.8298(2) 0.0976(18) Uani d . 1 . .
C C32A 0.1890(9) 1.2520(5) 0.8435(4) 0.104(3) Uani d . 1 . .
O O33A 0.1376(6) 1.2503(3) 0.8754(3) 0.134(3) Uani d . 1 . .
C C34A 0.2132(10) 1.3141(4) 0.8136(4) 0.150(5) Uani d . 1 . .
H H34A 0.1788 1.3521 0.8275 0.195 Uiso d R 1 . .
H H34B 0.2800 1.3240 0.8138 0.195 Uiso d R 1 . .
H H34C 0.1926 1.3059 0.7793 0.195 Uiso d R 1 . .
C C4A 0.3259(6) 1.1175(4) 0.8777(3) 0.075(2) Uani d . 1 . .
C C5A 0.3215(5) 1.0426(3) 0.8951(3) 0.0654(19) Uani d . 1 . .
C C6A 0.3942(5) 1.0243(3) 0.9325(3) 0.076(2) Uani d . 1 . .
H H6A 0.3808 1.0469 0.9636 0.091 Uiso calc R 1 . .
H H6B 0.4536 1.0402 0.9208 0.091 Uiso calc R 1 . .
C C7A 0.4002(5) 0.9482(3) 0.9419(3) 0.0672(19) Uani d . 1 . .
H H7A 0.4389 0.9287 0.9158 0.081 Uiso calc R 1 . .
O O71A 0.4505(4) 0.9428(2) 0.9889(2) 0.0789(15) Uani d . 1 . .
C C72A 0.5071(6) 0.8891(5) 0.9948(4) 0.087(3) Uani d . 1 . .
O O73A 0.5194(4) 0.8491(3) 0.9620(3) 0.111(2) Uani d . 1 . .
C C74A 0.5501(6) 0.8890(5) 1.0457(4) 0.106(3) Uani d . 1 . .
H H74A 0.6164 0.8777 1.0435 0.137 Uiso d R 1 . .
H H74B 0.5432 0.9337 1.0600 0.137 Uiso d R 1 . .
H H74C 0.5184 0.8564 1.0670 0.137 Uiso d R 1 . .
C C8A 0.3100(4) 0.9102(3) 0.9427(2) 0.0533(17) Uani d . 1 . .
H H8A 0.3273 0.8625 0.9425 0.064 Uiso calc R 1 . .
C C9A 0.2625(5) 0.9226(3) 0.8919(2) 0.0605(18) Uani d . 1 . .
C C10A 0.2567(5) 0.9994(3) 0.8789(3) 0.0639(18) Uani d . 1 . .
C C11A 0.1647(6) 0.8895(3) 0.8902(3) 0.067(2) Uani d . 1 . .
H H11A 0.1287 0.9124 0.8643 0.080 Uiso calc R 1 . .
O O111 0.1756(4) 0.8191(2) 0.87527(18) 0.0768(14) Uani d . 1 . .
C C112 0.1386(8) 0.7995(5) 0.8322(4) 0.094(3) Uani d . 1 . .
O O113 0.0979(7) 0.8367(4) 0.8037(2) 0.131(3) Uani d . 1 . .
C C114 0.1537(8) 0.7246(4) 0.8241(3) 0.116(3) Uani d . 1 . .
H H11B 0.2199 0.7168 0.8176 0.151 Uiso d R 1 . .
H H11C 0.1346 0.6989 0.8535 0.151 Uiso d R 1 . .
H H11D 0.1170 0.7105 0.7952 0.151 Uiso d R 1 . .
C C12A 0.1079(5) 0.8893(3) 0.9375(2) 0.0590(18) Uani d . 1 . .
H H12A 0.0826 0.9339 0.9426 0.071 Uiso calc R 1 . .
H H12B 0.0565 0.8585 0.9334 0.071 Uiso calc R 1 . .
C C13A 0.1614(5) 0.8693(3) 0.9829(2) 0.0602(18) Uani d . 1 . .
C C14A 0.2452(5) 0.9186(3) 0.9881(3) 0.0564(17) Uani d . 1 . .
C C15A 0.2828(5) 0.8966(4) 1.0384(3) 0.067(2) Uani d . 1 . .
H H15A 0.3203 0.9319 1.0530 0.081 Uiso calc R 1 . .
H H15B 0.3204 0.8565 1.0349 0.081 Uiso calc R 1 . .
C C16A 0.1980(6) 0.8823(4) 1.0709(3) 0.083(2) Uani d . 1 . .
H H16A 0.1887 0.9185 1.0946 0.099 Uiso calc R 1 . .
H H16B 0.2062 0.8406 1.0891 0.099 Uiso calc R 1 . .
C C17A 0.1136(5) 0.8769(3) 1.0351(3) 0.0670(19) Uani d . 1 . .
H H17A 0.0824 0.9206 1.0354 0.080 Uiso calc R 1 . .
C C18A 0.1951(5) 0.7947(3) 0.9796(3) 0.0645(19) Uani d . 1 . .
H H18A 0.2363 0.7901 0.9507 0.084 Uiso d R 1 . .
H H18B 0.2290 0.7822 1.0100 0.084 Uiso d R 1 . .
H H18C 0.1412 0.7652 0.9755 0.084 Uiso d R 1 . .
C C19A 0.3214(6) 0.8921(4) 0.8496(3) 0.084(2) Uani d . 1 . .
H H191 0.3779 0.9189 0.8452 0.110 Uiso d R 1 . .
H H192 0.3386 0.8462 0.8586 0.110 Uiso d R 1 . .
H H193 0.2857 0.8917 0.8185 0.110 Uiso d R 1 . .
C C20A -0.0378(6) 0.8151(4) 1.0182(3) 0.093(2) Uani d U 1 . .
H H20A -0.0173 0.7938 0.9874 0.122 Uiso d R 1 . .
H H20B -0.0856 0.7877 1.0343 0.122 Uiso d R 1 . .
H H20C -0.0634 0.8594 1.0108 0.122 Uiso d R 1 . .
C C21A 0.0427(5) 0.8239(4) 1.0522(3) 0.079(2) Uani d U 1 A .
H H21A 0.0749 0.7806 1.0539 0.095 Uiso calc R 1 . .
C C22A 0.0075(4) 0.8397(3) 1.1044(2) 0.113(3) Uani d DU 1 . .
H H22A -0.0305 0.8000 1.1155 0.135 Uiso d PR 0.587(7) A 1
H H22B 0.0641 0.8425 1.1270 0.135 Uiso d PR 0.587(7) A 1
H H22C 0.0653 0.8539 1.1234 0.135 Uiso d PR 0.413(7) A 2
H H22D -0.0331 0.8809 1.1023 0.135 Uiso d PR 0.413(7) A 2
C C23A -0.0469(4) 0.9045(3) 1.1143(2) 0.149(6) Uani d PRDU 0.587(7) A 1
H H23A -0.0093 0.9442 1.1051 0.178 Uiso d PR 0.587(7) A 1
H H23B -0.1015 0.9030 1.0917 0.178 Uiso d PR 0.587(7) A 1
C C24A -0.0976(4) 0.9066(3) 1.1642(2) 0.209(8) Uani d PRDU 0.587(7) A 1
H H24A -0.1379 0.8679 1.1725 0.251 Uiso d PR 0.587(7) A 1
H H24B -0.0430 0.9046 1.1868 0.251 Uiso d PR 0.587(7) A 1
C C25A -0.1364(4) 0.9778(3) 1.1732(2) 0.207(8) Uani d PRDU 0.587(7) A 1
H H25A -0.0990 1.0172 1.1611 0.248 Uiso d PR 0.587(7) A 1
C C26A -0.2381(4) 0.9772(3) 1.1842(2) 0.222(9) Uani d PRDU 0.587(7) A 1
H H26A -0.2731 0.9377 1.1943 0.289 Uiso d PR 0.587(7) A 1
H H26B -0.2723 1.0177 1.1943 0.289 Uiso d PR 0.587(7) A 1
H H26C -0.2284 0.9774 1.1484 0.289 Uiso d PR 0.587(7) A 1
C C27A -0.0790(4) 1.0123(3) 1.2135(2) 0.241(10) Uani d PRDU 0.587(7) A 1
H H27A -0.0191 1.0194 1.2306 0.289 Uiso d PR 0.587(7) A 1
H H27B -0.1195 1.0509 1.2198 0.289 Uiso d PR 0.587(7) A 1
H H27C -0.1080 0.9717 1.2256 0.289 Uiso d PR 0.587(7) A 1
C C23D -0.0303(4) 0.7836(3) 1.1379(2) 0.075(5) Uani d PRDU 0.413(7) A 2
H H23C 0.0194 0.7511 1.1412 0.090 Uiso d PR 0.413(7) A 2
H H23D -0.0833 0.7605 1.1239 0.090 Uiso d PR 0.413(7) A 2
C C24D -0.0509(4) 0.8118(3) 1.1897(2) 0.093(5) Uani d PRDU 0.413(7) A 2
H H24C 0.0033 0.8316 1.2051 0.112 Uiso d PR 0.413(7) A 2
H H24D -0.0974 0.8466 1.1865 0.112 Uiso d PR 0.413(7) A 2
C C25D -0.0853(4) 0.7557(3) 1.2247(2) 0.083(5) Uani d PRDU 0.413(7) A 2
H H25D -0.1312 0.7272 1.2081 0.100 Uiso d PR 0.413(7) A 2
C C26D -0.0051(4) 0.7104(3) 1.2395(2) 0.113(7) Uani d PRDU 0.413(7) A 2
H H26D -0.0235 0.6736 1.2604 0.148 Uiso d PR 0.413(7) A 2
H H26E 0.0341 0.7402 1.2580 0.148 Uiso d PR 0.413(7) A 2
H H26F 0.0278 0.6935 1.2112 0.148 Uiso d PR 0.413(7) A 2
C C27D -0.1306(4) 0.7873(3) 1.2707(2) 0.090(6) Uani d PRDU 0.413(7) A 2
H H27D -0.1814 0.8153 1.2607 0.117 Uiso d PR 0.413(7) A 2
H H27E -0.0827 0.8147 1.2847 0.117 Uiso d PR 0.413(7) A 2
H H27F -0.1514 0.7554 1.2950 0.117 Uiso d PR 0.413(7) A 2
C C28A 0.4064(7) 1.1253(5) 0.8418(4) 0.125(4) Uani d . 1 . .
H H281 0.4106 1.1716 0.8301 0.162 Uiso d R 1 . .
H H282 0.4650 1.1126 0.8579 0.162 Uiso d R 1 . .
H H283 0.3948 1.0957 0.8133 0.162 Uiso d R 1 . .
C C29A 0.3418(6) 1.1643(4) 0.9223(3) 0.091(3) Uani d . 1 . .
H H291 0.2976 1.1554 0.9494 0.118 Uiso d R 1 . .
H H292 0.4054 1.1578 0.9345 0.118 Uiso d R 1 . .
H H293 0.3343 1.2105 0.9109 0.118 Uiso d R 1 . .
C C30A 0.2113(5) 0.9936(3) 0.9940(3) 0.070(2) Uani d . 1 . .
H H30A 0.2648 1.0233 0.9991 0.091 Uiso d R 1 . .
H H30B 0.1776 1.0072 0.9640 0.091 Uiso d R 1 . .
H H30C 0.1697 0.9965 1.0229 0.091 Uiso d R 1 . .
C C1B 0.9027(6) 0.9791(3) 0.8376(3) 0.081(2) Uani d . 1 . .
H H1B1 0.9053 1.0136 0.8122 0.097 Uiso d R 1 . .
H H1B2 0.9626 0.9773 0.8537 0.097 Uiso d R 1 . .
C C2B 0.8831(7) 0.9085(4) 0.8122(3) 0.084(2) Uani d . 1 . .
H H2B1 0.8336 0.9129 0.7881 0.101 Uiso d R 1 . .
H H2B2 0.9379 0.8925 0.7951 0.101 Uiso d R 1 . .
C C3B 0.8562(5) 0.8602(4) 0.8515(3) 0.070(2) Uani d . 1 . .
H H3B 0.9059 0.8571 0.8762 0.084 Uiso d R 1 . .
O O31B 0.8439(4) 0.7953(3) 0.8275(2) 0.0858(16) Uani d . 1 . .
C C32B 0.8920(8) 0.7428(5) 0.8445(4) 0.094(3) Uani d . 1 . .
O O33B 0.9453(6) 0.7448(3) 0.8794(3) 0.124(2) Uani d . 1 . .
C C34B 0.8723(9) 0.6808(4) 0.8128(4) 0.138(4) Uani d . 1 . .
H H34D 0.8880 0.6422 0.8336 0.179 Uiso d R 1 . .
H H34E 0.8059 0.6796 0.8046 0.179 Uiso d R 1 . .
H H34F 0.9090 0.6793 0.7820 0.179 Uiso d R 1 . .
C C4B 0.7637(5) 0.8788(3) 0.8787(3) 0.069(2) Uani d . 1 . .
C C5B 0.7699(5) 0.9541(3) 0.8941(3) 0.0586(17) Uani d . 1 . .
C C6B 0.6987(5) 0.9722(3) 0.9319(3) 0.075(2) Uani d . 1 . .
H H6C 0.6395 0.9542 0.9215 0.090 Uiso d R 1 . .
H H6D 0.7153 0.9503 0.9629 0.090 Uiso d R 1 . .
C C7B 0.6890(5) 1.0474(3) 0.9425(3) 0.069(2) Uani d . 1 . .
H H7B 0.6482 1.0660 0.9168 0.083 Uiso d R 1 . .
O O71B 0.6413(3) 1.0542(2) 0.9897(2) 0.0741(14) Uani d . 1 . .
C C72B 0.5857(6) 1.1069(5) 0.9953(4) 0.081(2) Uani d . 1 . .
O O73B 0.5732(5) 1.1486(3) 0.9647(3) 0.114(2) Uani d . 1 . .
C C74B 0.5434(7) 1.1092(5) 1.0438(4) 0.116(3) Uani d . 1 . .
H H74D 0.4761 1.1164 1.0411 0.151 Uiso d R 1 . .
H H74E 0.5552 1.0654 1.0587 0.151 Uiso d R 1 . .
H H74F 0.5708 1.1441 1.0648 0.151 Uiso d R 1 . .
C C8B 0.7786(5) 1.0868(3) 0.9407(3) 0.0615(19) Uani d . 1 . .
H H8B 0.7603 1.1343 0.9398 0.074 Uiso d R 1 . .
C C9B 0.8258(5) 1.0729(3) 0.8883(3) 0.0613(18) Uani d . 1 . .
C C10B 0.8294(5) 0.9981(3) 0.8758(2) 0.0575(17) Uani d . 1 . .
C C11B 0.9211(5) 1.1083(3) 0.8846(2) 0.0601(18) Uani d . 1 . .
H H11E 0.9567 1.0851 0.8588 0.072 Uiso d R 1 . .
O O115 0.9095(4) 1.1786(2) 0.86821(18) 0.0741(14) Uani d . 1 . .
C C116 0.9459(7) 1.1950(5) 0.8235(4) 0.093(3) Uani d . 1 . .
O O117 0.9816(6) 1.1574(4) 0.7956(3) 0.129(3) Uani d . 1 . .
C C118 0.9343(8) 1.2705(5) 0.8172(4) 0.127(4) Uani d . 1 . .
H H11F 0.9581 1.2844 0.7846 0.165 Uiso d R 1 . .
H H11G 0.8679 1.2812 0.8195 0.165 Uiso d R 1 . .
H H11H 0.9682 1.2941 0.8436 0.165 Uiso d R 1 . .
C C12B 0.9819(5) 1.1104(3) 0.9319(2) 0.0617(18) Uani d . 1 . .
H H12C 1.0080 1.0661 0.9375 0.074 Uiso d R 1 . .
H H12D 1.0327 1.1413 0.9264 0.074 Uiso d R 1 . .
C C13B 0.9285(4) 1.1326(3) 0.9775(2) 0.0552(17) Uani d . 1 . .
C C14B 0.8457(5) 1.0812(3) 0.9846(3) 0.0577(17) Uani d . 1 . .
C C15B 0.8108(6) 1.1022(4) 1.0363(3) 0.076(2) Uani d . 1 . .
H H15C 0.7752 1.0666 1.0518 0.091 Uiso d R 1 . .
H H15D 0.7720 1.1418 1.0333 0.091 Uiso d R 1 . .
C C16B 0.8980(6) 1.1191(4) 1.0662(3) 0.079(2) Uani d . 1 . .
H H16C 0.9102 1.0832 1.0897 0.095 Uiso d R 1 . .
H H16D 0.8895 1.1607 1.0845 0.095 Uiso d R 1 . .
C C17B 0.9784(5) 1.1264(4) 1.0281(3) 0.071(2) Uani d . 1 . .
H H17B 1.0114 1.0834 1.0278 0.086 Uiso d R 1 . .
C C18B 0.8949(5) 1.2053(3) 0.9727(3) 0.070(2) Uani d . 1 . .
H H18D 0.8476 1.2082 0.9464 0.091 Uiso d R 1 . .
H H18E 0.8676 1.2194 1.0045 0.091 Uiso d R 1 . .
H H18F 0.9473 1.2345 0.9644 0.091 Uiso d R 1 . .
C C19B 0.7622(6) 1.1042(4) 0.8468(3) 0.078(2) Uani d . 1 . .
H H194 0.7042 1.0787 0.8441 0.101 Uiso d R 1 . .
H H195 0.7480 1.1502 0.8567 0.101 Uiso d R 1 . .
H H196 0.7940 1.1045 0.8145 0.101 Uiso d R 1 . .
C C20B 1.1282(5) 1.1893(4) 1.0060(3) 0.087(2) Uani d U 1 . .
H H20D 1.1059 1.2081 0.9745 0.113 Uiso d R 1 . .
H H20E 1.1758 1.2187 1.0202 0.113 Uiso d R 1 . .
H H20F 1.1550 1.1450 0.9999 0.113 Uiso d R 1 . .
C C21B 1.0496(6) 1.1810(4) 1.0429(3) 0.085(2) Uani d U 1 . .
H H21B 1.0155 1.2236 1.0431 0.102 Uiso d R 1 . .
C C22B 1.0844(7) 1.1738(5) 1.0957(3) 0.122(3) Uani d DU 1 B .
H H22E 1.1225 1.2121 1.1043 0.147 Uiso d R 1 . .
H H22F 1.0325 1.1730 1.1185 0.147 Uiso d R 1 . .
C C23B 1.1437(6) 1.1118(4) 1.1050(3) 0.152(4) Uani d DU 1 . .
H H23E 1.2042 1.1086 1.0858 0.183 Uiso d PR 0.354(14) B 1
H H23F 1.1035 1.0719 1.0966 0.183 Uiso d PR 0.354(14) B 1
H H23G 1.1701 1.0950 1.0724 0.183 Uiso d PR 0.646(14) B 2
H H23H 1.0938 1.0789 1.1153 0.183 Uiso d PR 0.646(14) B 2
C C24B 1.1876(6) 1.1174(4) 1.1570(3) 0.153(8) Uani d PRDU 0.354(14) B 1
H H24E 1.2496 1.1356 1.1542 0.184 Uiso d PR 0.354(14) B 1
H H24F 1.1528 1.1533 1.1728 0.184 Uiso d PR 0.354(14) B 1
C C25B 1.2623(6) 1.0684(4) 1.1699(3) 0.169(9) Uani d PRDU 0.354(14) B 1
H H25B 1.2772 1.0870 1.2027 0.203 Uiso d PR 0.354(14) B 1
C C26B 1.2308(6) 1.0092(4) 1.2014(3) 0.192(12) Uani d PRDU 0.354(14) B 1
H H26G 1.2580 0.9650 1.2073 0.249 Uiso d PR 0.354(14) B 1
H H26H 1.1842 1.0188 1.2271 0.249 Uiso d PR 0.354(14) B 1
H H26I 1.2010 1.0099 1.1685 0.249 Uiso d PR 0.354(14) B 1
C C27B 1.3267(6) 1.0506(4) 1.1281(3) 0.140(10) Uani d PRDU 0.354(14) B 1
H H27G 1.3140 1.0453 1.0924 0.169 Uiso d PR 0.354(14) B 1
H H27H 1.3737 1.0855 1.1328 0.169 Uiso d PR 0.354(14) B 1
H H27I 1.3499 1.0083 1.1417 0.169 Uiso d PR 0.354(14) B 1
C C24C 1.2055(6) 1.1094(4) 1.1510(3) 0.167(6) Uani d PRDU 0.646(14) B 2
H H24G 1.1700 1.1234 1.1798 0.200 Uiso d PR 0.646(14) B 2
H H24H 1.2545 1.1418 1.1456 0.200 Uiso d PR 0.646(14) B 2
C C25C 1.2431(6) 1.0383(4) 1.1636(3) 0.181(7) Uani d PRDU 0.646(14) B 2
H H25C 1.2739 1.0202 1.1341 0.217 Uiso d PR 0.646(14) B 2
C C26C 1.3011(6) 1.0450(4) 1.2126(3) 0.201(8) Uani d PRDU 0.646(14) B 2
H H26J 1.3141 1.0024 1.2292 0.261 Uiso d PR 0.646(14) B 2
H H26K 1.3539 1.0572 1.1913 0.261 Uiso d PR 0.646(14) B 2
H H26L 1.2914 1.0799 1.2377 0.261 Uiso d PR 0.646(14) B 2
C C27C 1.1598(6) 0.9930(4) 1.1796(3) 0.253(10) Uani d PRDU 0.646(14) B 2
H H27J 1.1427 1.0162 1.2104 0.304 Uiso d PR 0.646(14) B 2
H H27K 1.1049 0.9887 1.1582 0.304 Uiso d PR 0.646(14) B 2
H H27L 1.1838 0.9485 1.1877 0.304 Uiso d PR 0.646(14) B 2
C C28B 0.6811(6) 0.8702(4) 0.8432(3) 0.097(3) Uani d . 1 . .
H H284 0.6245 0.8786 0.8626 0.126 Uiso d R 1 . .
H H285 0.6840 0.9015 0.8151 0.126 Uiso d R 1 . .
H H286 0.6800 0.8243 0.8304 0.126 Uiso d R 1 . .
C C29B 0.7538(7) 0.8330(4) 0.9241(3) 0.090(2) Uani d . 1 . .
H H294 0.8055 0.8408 0.9472 0.117 Uiso d R 1 . .
H H295 0.6947 0.8412 0.9413 0.117 Uiso d R 1 . .
H H296 0.7557 0.7867 0.9123 0.117 Uiso d R 1 . .
C C30B 0.8816(5) 1.0096(3) 0.9921(3) 0.0646(19) Uani d . 1 . .
H H30D 0.8297 0.9803 1.0014 0.084 Uiso d R 1 . .
H H30E 0.9084 0.9944 0.9605 0.084 Uiso d R 1 . .
H H30F 0.9293 1.0083 1.0182 0.084 Uiso d R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 115.1(7) ?
C2A C1A H1A1 . . 108.5 ?
C10A C1A H1A1 . . 108.5 ?
C2A C1A H1A2 . . 108.5 ?
C10A C1A H1A2 . . 108.5 ?
H1A1 C1A H1A2 . . 107.5 ?
C1A C2A C3A . . 108.9(6) ?
C1A C2A H2A1 . . 109.9 ?
C3A C2A H2A1 . . 109.9 ?
C1A C2A H2A2 . . 109.9 ?
C3A C2A H2A2 . . 109.9 ?
H2A1 C2A H2A2 . . 108.3 ?
O31A C3A C4A . . 110.4(7) ?
O31A C3A C2A . . 109.0(6) ?
C4A C3A C2A . . 113.6(7) ?
O31A C3A H3A . . 107.9 ?
C4A C3A H3A . . 107.9 ?
C2A C3A H3A . . 107.9 ?
C32A O31A C3A . . 118.3(7) ?
O33A C32A O31A . . 125.8(9) ?
O33A C32A C34A . . 125.2(11) ?
O31A C32A C34A . . 108.6(10) ?
C32A C34A H34A . . 108.1 ?
C32A C34A H34B . . 112.8 ?
H34A C34A H34B . . 109.9 ?
C32A C34A H34C . . 107.1 ?
H34A C34A H34C . . 109.3 ?
H34B C34A H34C . . 109.5 ?
C3A C4A C28A . . 110.9(7) ?
C3A C4A C29A . . 107.8(7) ?
C28A C4A C29A . . 108.6(7) ?
C3A C4A C5A . . 110.4(6) ?
C28A C4A C5A . . 108.6(7) ?
C29A C4A C5A . . 110.5(6) ?
C10A C5A C6A . . 123.4(6) ?
C10A C5A C4A . . 122.8(7) ?
C6A C5A C4A . . 113.8(6) ?
C5A C6A C7A . . 112.9(6) ?
C5A C6A H6A . . 109.0 ?
C7A C6A H6A . . 109.0 ?
C5A C6A H6B . . 109.0 ?
C7A C6A H6B . . 109.0 ?
H6A C6A H6B . . 107.8 ?
O71A C7A C8A . . 112.5(6) ?
O71A C7A C6A . . 104.1(6) ?
C8A C7A C6A . . 116.5(6) ?
O71A C7A H7A . . 107.8 ?
C8A C7A H7A . . 107.8 ?
C6A C7A H7A . . 107.8 ?
C72A O71A C7A . . 117.4(7) ?
O73A C72A O71A . . 121.9(10) ?
O73A C72A C74A . . 127.2(9) ?
O71A C72A C74A . . 110.9(9) ?
C72A C74A H74A . . 110.4 ?
C72A C74A H74B . . 108.3 ?
H74A C74A H74B . . 109.4 ?
C72A C74A H74C . . 109.8 ?
H74A C74A H74C . . 109.9 ?
H74B C74A H74C . . 109.0 ?
C7A C8A C14A . . 118.7(6) ?
C7A C8A C9A . . 107.0(5) ?
C14A C8A C9A . . 114.1(5) ?
C7A C8A H8A . . 105.3 ?
C14A C8A H8A . . 105.3 ?
C9A C8A H8A . . 105.3 ?
C8A C9A C19A . . 109.9(6) ?
C8A C9A C10A . . 112.1(5) ?
C19A C9A C10A . . 104.3(6) ?
C8A C9A C11A . . 111.3(6) ?
C19A C9A C11A . . 108.2(5) ?
C10A C9A C11A . . 110.8(6) ?
C5A C10A C1A . . 121.9(6) ?
C5A C10A C9A . . 120.9(7) ?
C1A C10A C9A . . 116.7(6) ?
O111 C11A C12A . . 106.6(5) ?
O111 C11A C9A . . 108.2(6) ?
C12A C11A C9A . . 117.9(6) ?
O111 C11A H11A . . 107.9 ?
C12A C11A H11A . . 107.9 ?
C9A C11A H11A . . 107.9 ?
C112 O111 C11A . . 118.3(6) ?
O113 C112 O111 . . 124.2(8) ?
O113 C112 C114 . . 125.1(9) ?
O111 C112 C114 . . 110.6(9) ?
C112 C114 H11B . . 108.6 ?
C112 C114 H11C . . 110.9 ?
H11B C114 H11C . . 109.7 ?
C112 C114 H11D . . 108.4 ?
H11B C114 H11D . . 109.7 ?
H11C C114 H11D . . 109.6 ?
C13A C12A C11A . . 113.8(6) ?
C13A C12A H12A . . 108.8 ?
C11A C12A H12A . . 108.8 ?
C13A C12A H12B . . 108.8 ?
C11A C12A H12B . . 108.8 ?
H12A C12A H12B . . 107.7 ?
C12A C13A C18A . . 111.6(5) ?
C12A C13A C14A . . 107.9(5) ?
C18A C13A C14A . . 110.9(6) ?
C12A C13A C17A . . 118.3(6) ?
C18A C13A C17A . . 106.2(5) ?
C14A C13A C17A . . 101.5(5) ?
C15A C14A C8A . . 116.9(6) ?
C15A C14A C30A . . 107.1(5) ?
C8A C14A C30A . . 111.7(5) ?
C15A C14A C13A . . 100.2(5) ?
C8A C14A C13A . . 109.3(5) ?
C30A C14A C13A . . 111.1(5) ?
C14A C15A C16A . . 105.8(6) ?
C14A C15A H15A . . 110.6 ?
C16A C15A H15A . . 110.6 ?
C14A C15A H15B . . 110.6 ?
C16A C15A H15B . . 110.6 ?
H15A C15A H15B . . 108.7 ?
C15A C16A C17A . . 106.8(6) ?
C15A C16A H16A . . 110.4 ?
C17A C16A H16A . . 110.4 ?
C15A C16A H16B . . 110.4 ?
C17A C16A H16B . . 110.4 ?
H16A C16A H16B . . 108.6 ?
C21A C17A C16A . . 112.7(6) ?
C21A C17A C13A . . 119.6(6) ?
C16A C17A C13A . . 102.3(6) ?
C21A C17A H17A . . 107.2 ?
C16A C17A H17A . . 107.2 ?
C13A C17A H17A . . 107.2 ?
C13A C18A H18A . . 108.7 ?
C13A C18A H18B . . 110.4 ?
H18A C18A H18B . . 109.2 ?
C13A C18A H18C . . 108.8 ?
H18A C18A H18C . . 109.8 ?
H18B C18A H18C . . 109.9 ?
C9A C19A H191 . . 109.6 ?
C9A C19A H192 . . 109.1 ?
H191 C19A H192 . . 108.9 ?
C9A C19A H193 . . 109.8 ?
H191 C19A H193 . . 109.7 ?
H192 C19A H193 . . 109.7 ?
C21A C20A H20A . . 109.5 ?
C21A C20A H20B . . 110.2 ?
H20A C20A H20B . . 110.3 ?
C21A C20A H20C . . 108.4 ?
H20A C20A H20C . . 109.6 ?
H20B C20A H20C . . 108.8 ?
C20A C21A C22A . . 109.1(6) ?
C20A C21A C17A . . 114.6(6) ?
C22A C21A C17A . . 110.9(6) ?
C20A C21A H21A . . 107.3 ?
C22A C21A H21A . . 107.3 ?
C17A C21A H21A . . 107.3 ?
C21A C22A C23D . . 120.6(4) ?
C21A C22A C23A . . 120.3(4) ?
C23D C22A C23A . . 109.1 ?
C21A C22A H22A . . 107.1 ?
C23A C22A H22A . . 109.1 ?
C21A C22A H22B . . 106.8 ?
C23A C22A H22B . . 105.2 ?
H22A C22A H22B . . 107.8 ?
C21A C22A H22C . . 104.0 ?
C23D C22A H22C . . 101.6 ?
C21A C22A H22D . . 108.0 ?
H22A C22A H22D . . 109.6 ?
H22C C22A H22D . . 106.3 ?
C24A C23A C22A . . 114.9 ?
C22A C23A H23A . . 110.1 ?
H22D C23A H23A . . 107.6 ?
C22A C23A H23B . . 106.1 ?
H23A C23A H23B . . 107.9 ?
C23A C24A C25A . . 109.7 ?
C23A C24A H24A . . 117.4 ?
C25A C24A H24A . . 117.5 ?
C25A C24A H24B . . 103.3 ?
H24A C24A H24B . . 107.3 ?
C23A C24A H24D . . 111.6 ?
C26A C25A C27A . . 113.4 ?
C26A C25A C24A . . 112.3 ?
C27A C25A C24A . . 109.0 ?
C25A C26A H26A . . 124.9 ?
C25A C26A H26B . . 122.8 ?
H26A C26A H26B . . 108.7 ?
H26A C26A H26C . . 110.9 ?
H26B C26A H26C . . 110.0 ?
H27A C27A H27B . . 109.4 ?
H25A C27A H27C . . 107.3 ?
H27A C27A H27C . . 110.1 ?
H27B C27A H27C . . 109.7 ?
C24D C23D C22A . . 109.7 ?
C24D C23D H23C . . 107.8 ?
C22A C23D H23C . . 105.9 ?
H22A C23D H23C . . 113.7 ?
C24D C23D H23D . . 111.8 ?
C22A C23D H23D . . 113.5 ?
H23C C23D H23D . . 107.9 ?
C23D C24D C25D . . 110.7 ?
C23D C24D H24C . . 112.3 ?
C25D C24D H24C . . 107.0 ?
C23D C24D H24D . . 108.4 ?
C25D C24D H24D . . 110.3 ?
H24C C24D H24D . . 108.2 ?
C26D C25D C27D . . 111.0 ?
C26D C25D C24D . . 110.0 ?
C27D C25D C24D . . 109.5 ?
C26D C25D H25D . . 107.1 ?
C27D C25D H25D . . 108.2 ?
C24D C25D H25D . . 111.1 ?
C25D C26D H26D . . 113.1 ?
C25D C26D H26E . . 102.8 ?
H26D C26D H26E . . 109.5 ?
C25D C26D H26F . . 112.3 ?
H26D C26D H26F . . 109.5 ?
H26E C26D H26F . . 109.5 ?
C25D C27D H27D . . 110.0 ?
C25D C27D H27E . . 103.8 ?
H27D C27D H27E . . 109.5 ?
C25D C27D H27F . . 114.4 ?
H27D C27D H27F . . 109.5 ?
H27E C27D H27F . . 109.5 ?
C4A C28A H281 . . 110.4 ?
C4A C28A H282 . . 110.7 ?
H281 C28A H282 . . 109.3 ?
C4A C28A H283 . . 107.6 ?
H281 C28A H283 . . 109.1 ?
H282 C28A H283 . . 109.7 ?
C4A C29A H291 . . 111.7 ?
C4A C29A H292 . . 108.5 ?
H291 C29A H292 . . 109.8 ?
C4A C29A H293 . . 108.0 ?
H291 C29A H293 . . 109.4 ?
H292 C29A H293 . . 109.5 ?
C14A C30A H30A . . 109.6 ?
C14A C30A H30B . . 109.3 ?
H30A C30A H30B . . 109.9 ?
C14A C30A H30C . . 108.9 ?
H30A C30A H30C . . 109.8 ?
H30B C30A H30C . . 109.2 ?
C10B C1B C2B . . 112.6(7) ?
C10B C1B H1B1 . . 109.0 ?
C2B C1B H1B1 . . 109.3 ?
C10B C1B H1B2 . . 109.4 ?
C2B C1B H1B2 . . 108.7 ?
H1B1 C1B H1B2 . . 107.8 ?
C3B C2B C1B . . 108.3(6) ?
C3B C2B H2B1 . . 109.9 ?
C1B C2B H2B1 . . 109.9 ?
C3B C2B H2B2 . . 109.9 ?
C1B C2B H2B2 . . 110.3 ?
H2B1 C2B H2B2 . . 108.5 ?
O31B C3B C2B . . 106.9(6) ?
O31B C3B C4B . . 108.1(6) ?
C2B C3B C4B . . 113.7(7) ?
O31B C3B H3B . . 109.6 ?
C2B C3B H3B . . 109.4 ?
C4B C3B H3B . . 109.0 ?
C32B O31B C3B . . 118.6(7) ?
O33B C32B O31B . . 124.7(9) ?
O33B C32B C34B . . 125.2(11) ?
O31B C32B C34B . . 110.1(10) ?
C32B C34B H34D . . 105.7 ?
C32B C34B H34E . . 109.0 ?
H34D C34B H34E . . 109.6 ?
C32B C34B H34F . . 113.2 ?
H34D C34B H34F . . 109.5 ?
H34E C34B H34F . . 109.7 ?
C29B C4B C28B . . 110.8(7) ?
C29B C4B C5B . . 111.4(6) ?
C28B C4B C5B . . 108.5(6) ?
C29B C4B C3B . . 108.0(7) ?
C28B C4B C3B . . 110.4(6) ?
C5B C4B C3B . . 107.6(6) ?
C10B C5B C6B . . 122.9(6) ?
C10B C5B C4B . . 125.1(7) ?
C6B C5B C4B . . 112.0(6) ?
C5B C6B C7B . . 115.3(6) ?
C5B C6B H6C . . 109.0 ?
C7B C6B H6C . . 109.5 ?
C5B C6B H6D . . 107.7 ?
C7B C6B H6D . . 107.7 ?
H6C C6B H6D . . 107.5 ?
O71B C7B C8B . . 112.7(6) ?
O71B C7B C6B . . 107.3(6) ?
C8B C7B C6B . . 114.9(6) ?
O71B C7B H7B . . 107.1 ?
C8B C7B H7B . . 107.3 ?
C6B C7B H7B . . 107.1 ?
C72B O71B C7B . . 117.5(7) ?
O73B C72B O71B . . 124.5(9) ?
O73B C72B C74B . . 122.8(9) ?
O71B C72B C74B . . 112.7(9) ?
C72B C74B H74D . . 111.1 ?
C72B C74B H74E . . 105.5 ?
H74D C74B H74E . . 109.5 ?
C72B C74B H74F . . 111.8 ?
H74D C74B H74F . . 109.8 ?
H74E C74B H74F . . 108.9 ?
C7B C8B C14B . . 118.7(6) ?
C7B C8B C9B . . 107.8(6) ?
C14B C8B C9B . . 113.3(5) ?
C7B C8B H8B . . 105.5 ?
C14B C8B H8B . . 105.0 ?
C9B C8B H8B . . 105.3 ?
C10B C9B C11B . . 113.5(6) ?
C10B C9B C19B . . 104.4(6) ?
C11B C9B C19B . . 107.1(5) ?
C10B C9B C8B . . 112.3(5) ?
C11B C9B C8B . . 111.2(6) ?
C19B C9B C8B . . 107.9(5) ?
C5B C10B C1B . . 122.7(6) ?
C5B C10B C9B . . 122.8(6) ?
C1B C10B C9B . . 114.4(6) ?
O115 C11B C12B . . 106.6(5) ?
O115 C11B C9B . . 110.4(6) ?
C12B C11B C9B . . 117.6(5) ?
O115 C11B H11E . . 107.2 ?
C12B C11B H11E . . 107.1 ?
C9B C11B H11E . . 107.5 ?
C116 O115 C11B . . 116.6(7) ?
O117 C116 O115 . . 125.8(9) ?
O117 C116 C118 . . 127.2(9) ?
O115 C116 C118 . . 107.0(10) ?
C116 C118 H11F . . 109.8 ?
C116 C118 H11G . . 108.3 ?
H11F C118 H11G . . 109.7 ?
C116 C118 H11H . . 109.8 ?
H11F C118 H11H . . 109.5 ?
H11G C118 H11H . . 109.8 ?
C13B C12B C11B . . 112.5(5) ?
C13B C12B H12C . . 109.7 ?
C11B C12B H12C . . 109.0 ?
C13B C12B H12D . . 109.0 ?
C11B C12B H12D . . 108.8 ?
H12C C12B H12D . . 107.7 ?
C12B C13B C18B . . 111.6(5) ?
C12B C13B C17B . . 116.8(5) ?
C18B C13B C17B . . 107.4(5) ?
C12B C13B C14B . . 107.2(5) ?
C18B C13B C14B . . 112.2(5) ?
C17B C13B C14B . . 101.3(5) ?
C30B C14B C8B . . 112.6(5) ?
C30B C14B C15B . . 104.2(6) ?
C8B C14B C15B . . 117.9(6) ?
C30B C14B C13B . . 111.1(5) ?
C8B C14B C13B . . 109.8(5) ?
C15B C14B C13B . . 100.5(5) ?
C16B C15B C14B . . 105.3(6) ?
C16B C15B H15C . . 111.8 ?
C14B C15B H15C . . 111.4 ?
C16B C15B H15D . . 110.1 ?
C14B C15B H15D . . 109.6 ?
H15C C15B H15D . . 108.6 ?
C15B C16B C17B . . 106.9(6) ?
C15B C16B H16C . . 109.4 ?
C17B C16B H16C . . 111.1 ?
C15B C16B H16D . . 110.3 ?
C17B C16B H16D . . 110.4 ?
H16C C16B H16D . . 108.7 ?
C13B C17B C21B . . 118.8(6) ?
C13B C17B C16B . . 103.7(6) ?
C21B C17B C16B . . 113.2(6) ?
C13B C17B H17B . . 106.8 ?
C21B C17B H17B . . 106.8 ?
C16B C17B H17B . . 106.8 ?
C13B C18B H18D . . 109.7 ?
C13B C18B H18E . . 108.8 ?
H18D C18B H18E . . 109.2 ?
C13B C18B H18F . . 109.4 ?
H18D C18B H18F . . 109.8 ?
H18E C18B H18F . . 109.9 ?
C9B C19B H194 . . 110.3 ?
C9B C19B H195 . . 107.4 ?
H194 C19B H195 . . 108.9 ?
C9B C19B H196 . . 110.8 ?
H194 C19B H196 . . 109.7 ?
H195 C19B H196 . . 109.7 ?
C21B C20B H20D . . 111.1 ?
C21B C20B H20E . . 109.6 ?
H20D C20B H20E . . 109.9 ?
C21B C20B H20F . . 108.1 ?
H20D C20B H20F . . 109.3 ?
H20E C20B H20F . . 108.8 ?
C22B C21B C20B . . 112.0(7) ?
C22B C21B C17B . . 113.3(7) ?
C20B C21B C17B . . 114.0(6) ?
C22B C21B H21B . . 104.2 ?
C20B C21B H21B . . 106.7 ?
C17B C21B H21B . . 105.7 ?
C21B C22B C23B . . 114.7(7) ?
C21B C22B H22E . . 109.7 ?
C23B C22B H22E . . 106.1 ?
C21B C22B H22F . . 109.6 ?
C23B C22B H22F . . 108.8 ?
H22E C22B H22F . . 107.6 ?
C22B C23B C24C . . 119.3(4) ?
C22B C23B C24B . . 108.9(4) ?
C22B C23B H23F . . 106.0 ?
H23E C23B H23F . . 109.4 ?
C22B C23B H23G . . 109.8 ?
C23B C24B H24E . . 109.8 ?
C25B C24B H24F . . 138.9 ?
C23B C24B H24F . . 103.5 ?
H24E C24B H24F . . 104.1 ?
C25B C24B H24G . . 100.3 ?
H24E C24B H24G . . 110.9 ?
H24F C24B H24H . . 104.5 ?
H24G C24B H24H . . 120.0 ?
C24B C25B C27B . . 115.4 ?
C24B C25B C26B . . 114.6 ?
C27B C25B C26B . . 114.9 ?
H25B C25B H26I . . 117.2 ?
C24B C25B H25C . . 112.5 ?
H24E C25B H25C . . 117.9 ?
H24E C25B H26K . . 112.3 ?
C25B C26B H26H . . 116.6 ?
H26G C26B H26H . . 109.5 ?
H26G C26B H26I . . 109.7 ?
H26H C26B H26I . . 109.2 ?
C25B C26B H27J . . 108.3 ?
H26G C26B H27J . . 117.4 ?
H26J C26B H27L . . 117.1 ?
H27G C27B H27H . . 109.5 ?
H27G C27B H27I . . 109.7 ?
H27H C27B H27I . . 108.8 ?
C23B C24C C25C . . 114.4 ?
C23B C24C H24E . . 121.1 ?
C25C C24C H24E . . 106.1 ?
C23B C24C H24G . . 109.1 ?
C25C C24C H24G . . 105.8 ?
C23B C24C H24H . . 106.7 ?
C25C C24C H24H . . 112.3 ?
H24G C24C H24H . . 108.4 ?
C24C C25C C27C . . 108.2 ?
C24C C25C C26C . . 107.2 ?
C27C C25C C26C . . 103.4 ?
C24C C25C H25C . . 108.5 ?
C27C C25C H25C . . 111.1 ?
C26C C25C H25C . . 118.0 ?
H25B C25C H25C . . 130.6 ?
C25C C26C H26J . . 114.5 ?
H26J C26C H26K . . 109.2 ?
H26J C26C H26L . . 109.1 ?
H26K C26C H26L . . 109.8 ?
H26I C27C H27J . . 109.1 ?
C25C C27C H27K . . 120.8 ?
H27J C27C H27K . . 109.2 ?
C25C C27C H27L . . 108.0 ?
H26I C27C H27L . . 102.3 ?
H27J C27C H27L . . 109.2 ?
H27K C27C H27L . . 109.8 ?
C4B C28B H284 . . 107.4 ?
C4B C28B H285 . . 111.8 ?
H284 C28B H285 . . 109.6 ?
C4B C28B H286 . . 109.6 ?
H284 C28B H286 . . 109.4 ?
H285 C28B H286 . . 109.1 ?
C4B C29B H294 . . 109.8 ?
C4B C29B H295 . . 110.9 ?
H294 C29B H295 . . 109.8 ?
C4B C29B H296 . . 107.5 ?
H294 C29B H296 . . 109.4 ?
H295 C29B H296 . . 109.4 ?
C14B C30B H30D . . 109.1 ?
C14B C30B H30E . . 107.9 ?
H30D C30B H30E . . 109.9 ?
C14B C30B H30F . . 111.0 ?
H30D C30B H30F . . 109.8 ?
H30E C30B H30F . . 109.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.501(9) ?
C1A C10A . 1.510(10) ?
C1A H1A1 . 0.9700 ?
C1A H1A2 . 0.9700 ?
C2A C3A . 1.551(11) ?
C2A H2A1 . 0.9700 ?
C2A H2A2 . 0.9700 ?
C3A O31A . 1.428(8) ?
C3A C4A . 1.484(11) ?
C3A H3A . 0.9800 ?
O31A C32A . 1.370(12) ?
C32A O33A . 1.137(11) ?
C32A C34A . 1.513(13) ?
C34A H34A . 0.9785 ?
C34A H34B . 0.9872 ?
C34A H34C . 0.9823 ?
C4A C28A . 1.523(11) ?
C4A C29A . 1.536(10) ?
C4A C5A . 1.562(9) ?
C5A C10A . 1.344(10) ?
C5A C6A . 1.500(10) ?
C6A C7A . 1.535(9) ?
C6A H6A . 0.9700 ?
C6A H6B . 0.9700 ?
C7A O71A . 1.463(8) ?
C7A C8A . 1.510(9) ?
C7A H7A . 0.9800 ?
O71A C72A . 1.354(9) ?
C72A O73A . 1.200(11) ?
C72A C74A . 1.504(13) ?
C74A H74A . 0.9872 ?
C74A H74B . 0.9749 ?
C74A H74C . 0.9794 ?
C8A C14A . 1.549(9) ?
C8A C9A . 1.547(9) ?
C8A H8A . 0.9800 ?
C9A C19A . 1.546(10) ?
C9A C10A . 1.567(9) ?
C9A C11A . 1.563(10) ?
C11A O111 . 1.464(7) ?
C11A C12A . 1.515(10) ?
C11A H11A . 0.9800 ?
O111 C112 . 1.335(10) ?
C112 O113 . 1.216(11) ?
C112 C114 . 1.520(12) ?
C114 H11B . 0.9873 ?
C114 H11C . 0.9801 ?
C114 H11D . 0.9830 ?
C12A C13A . 1.499(9) ?
C12A H12A . 0.9700 ?
C12A H12B . 0.9700 ?
C13A C18A . 1.564(8) ?
C13A C14A . 1.567(9) ?
C13A C17A . 1.573(9) ?
C14A C15A . 1.521(10) ?
C14A C30A . 1.577(9) ?
C15A C16A . 1.534(10) ?
C15A H15A . 0.9700 ?
C15A H15B . 0.9700 ?
C16A C17A . 1.559(10) ?
C16A H16A . 0.9700 ?
C16A H16B . 0.9700 ?
C17A C21A . 1.542(10) ?
C17A H17A . 0.9800 ?
C18A H18A . 0.9841 ?
C18A H18B . 0.9828 ?
C18A H18C . 0.9826 ?
C19A H191 . 0.9835 ?
C19A H192 . 0.9749 ?
C19A H193 . 0.9837 ?
C20A C21A . 1.493(11) ?
C20A H20A . 0.9764 ?
C20A H20B . 0.9812 ?
C20A H20C . 0.9772 ?
C21A C22A . 1.525(9) ?
C21A H21A . 0.9800 ?
C22A C23D . 1.5328 ?
C22A C23A . 1.5342 ?
C22A H22A . 1.0073 ?
C22A H22B . 1.0207 ?
C22A H22C . 1.0205 ?
C22A H22D . 1.0106 ?
C23A C24A . 1.5287 ?
C23A H23A . 0.9897 ?
C23A H23B . 0.9968 ?
C24A C25A . 1.5420 ?
C24A H24A . 0.9928 ?
C24A H24B . 0.9985 ?
C25A C26A . 1.5029 ?
C25A C27A . 1.5284 ?
C25A H25A . 1.0051 ?
C26A H26A . 0.9730 ?
C26A H26B . 0.9836 ?
C26A H26C . 0.9717 ?
C27A H27A . 0.9919 ?
C27A H27B . 0.9794 ?
C27A H27C . 0.9659 ?
C23D C24D . 1.5319 ?
C23D H23C . 0.9700 ?
C23D H23D . 0.9700 ?
C24D C25D . 1.5430 ?
C24D H24C . 0.9700 ?
C24D H24D . 0.9700 ?
C25D C26D . 1.5222 ?
C25D C27D . 1.5330 ?
C25D H25D . 0.9800 ?
C26D H26D . 0.9600 ?
C26D H26E . 0.9600 ?
C26D H26F . 0.9600 ?
C27D H27D . 0.9600 ?
C27D H27E . 0.9600 ?
C27D H27F . 0.9600 ?
C28A H281 . 0.9745 ?
C28A H282 . 0.9858 ?
C28A H283 . 0.9790 ?
C29A H291 . 0.9841 ?
C29A H292 . 0.9869 ?
C29A H293 . 0.9744 ?
C30A H30A . 0.9824 ?
C30A H30B . 0.9828 ?
C30A H30C . 0.9840 ?
C1B C10B . 1.525(10) ?
C1B C2B . 1.586(10) ?
C1B H1B1 . 0.9700 ?
C1B H1B2 . 0.9700 ?
C2B C3B . 1.480(10) ?
C2B H2B1 . 0.9700 ?
C2B H2B2 . 0.9700 ?
C3B O31B . 1.453(8) ?
C3B C4B . 1.570(11) ?
C3B H3B . 0.9800 ?
O31B C32B . 1.336(11) ?
C32B O33B . 1.217(11) ?
C32B C34B . 1.526(13) ?
C34B H34D . 0.9772 ?
C34B H34E . 0.9875 ?
C34B H34F . 0.9834 ?
C4B C29B . 1.531(10) ?
C4B C28B . 1.540(10) ?
C4B C5B . 1.556(9) ?
C5B C10B . 1.322(9) ?
C5B C6B . 1.492(10) ?
C6B C7B . 1.527(9) ?
C6B H6C . 0.9700 ?
C6B H6D . 0.9700 ?
C7B O71B . 1.452(9) ?
C7B C8B . 1.517(9) ?
C7B H7B . 0.9800 ?
O71B C72B . 1.329(9) ?
C72B O73B . 1.182(10) ?
C72B C74B . 1.440(12) ?
C74B H74D . 0.9874 ?
C74B H74E . 0.9755 ?
C74B H74F . 0.9786 ?
C8B C14B . 1.535(9) ?
C8B C9B . 1.589(10) ?
C8B H8B . 0.9800 ?
C9B C10B . 1.526(9) ?
C9B C11B . 1.552(10) ?
C9B C19B . 1.576(9) ?
C11B O115 . 1.475(8) ?
C11B C12B . 1.548(9) ?
C11B H11E . 0.9800 ?
O115 C116 . 1.352(10) ?
C116 O117 . 1.179(11) ?
C116 C118 . 1.520(13) ?
C118 H11F . 0.9822 ?
C118 H11G . 0.9871 ?
C118 H11H . 0.9814 ?
C12B C13B . 1.517(9) ?
C12B H12C . 0.9700 ?
C12B H12D . 0.9700 ?
C13B C18B . 1.531(9) ?
C13B C17B . 1.545(9) ?
C13B C14B . 1.586(9) ?
C14B C30B . 1.528(9) ?
C14B C15B . 1.536(9) ?
C15B C16B . 1.533(11) ?
C15B H15C . 0.9700 ?
C15B H15D . 0.9700 ?
C16B C17B . 1.558(10) ?
C16B H16C . 0.9699 ?
C16B H16D . 0.9700 ?
C17B C21B . 1.549(10) ?
C17B H17B . 0.9800 ?
C18B H18D . 0.9846 ?
C18B H18E . 0.9823 ?
C18B H18F . 0.9822 ?
C19B H194 . 0.9839 ?
C19B H195 . 0.9748 ?
C19B H196 . 0.9834 ?
C20B C21B . 1.519(11) ?
C20B H20D . 0.9812 ?
C20B H20E . 0.9818 ?
C20B H20F . 0.9761 ?
C21B C22B . 1.514(11) ?
C21B H21B . 0.9800 ?
C22B C23B . 1.521(5) ?
C22B H22E . 0.9700 ?
C22B H22F . 0.9700 ?
C23B C24C . 1.5262 ?
C23B C24B . 1.5408 ?
C23B H23E . 1.0199 ?
C23B H23F . 1.0094 ?
C23B H23G . 1.0139 ?
C23B H23H . 1.0131 ?
C24B C25B . 1.4961 ?
C24B H24E . 0.9700 ?
C24B H24F . 0.9700 ?
C25B C27B . 1.5033 ?
C25B C26B . 1.5197 ?
C25B H25B . 0.9800 ?
C26B H26G . 0.9761 ?
C26B H26H . 0.9843 ?
C26B H26I . 0.9830 ?
C27B H27G . 0.9820 ?
C27B H27H . 0.9805 ?
C27B H27I . 0.9763 ?
C27B H25C . 0.9883 ?
C24C C25C . 1.5519 ?
C24C H24G . 0.9700 ?
C24C H24H . 0.9700 ?
C25C C27C . 1.5657 ?
C25C C26C . 1.5671 ?
C25C H25C . 0.9800 ?
C26C H26J . 0.9756 ?
C26C H26K . 0.9849 ?
C26C H26L . 0.9778 ?
C27C H27J . 0.9803 ?
C27C H27K . 0.9855 ?
C27C H27L . 0.9758 ?
C28B H284 . 0.9857 ?
C28B H285 . 0.9786 ?
C28B H286 . 0.9744 ?
C29B H294 . 0.9854 ?
C29B H295 . 0.9862 ?
C29B H296 . 0.9743 ?
C30B H30D . 0.9823 ?
C30B H30E . 0.9822 ?
C30B H30F . 0.9846 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C2A H2A1 O117 1_455 0.97 2.62 3.534(14) 157.7
C21A H21A O73A 4_467 0.98 2.73 3.476(10) 132.9
C29A H292 O73B . 0.99 2.57 3.553(11) 176.3
C2B H2B2 O113 1_655 0.97 2.58 3.429(14) 146.4
C34B H34F O117 3_746 0.98 2.65 3.630(13) 171.0
C74B H74F O33A 4_577 0.98 2.82 3.792(13) 175.9
C21B H21B O73B 4_577 0.98 2.68 3.410(11) 131.4
C29B H295 O73A . 0.99 2.60 3.558(12) 163.1
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C3A . . . . -42.7(10) ?
C1A C2A C3A O31A . . . . -175.2(7) ?
C1A C2A C3A C4A . . . . 61.4(10) ?
C4A C3A O31A C32A . . . . -122.8(8) ?
C2A C3A O31A C32A . . . . 111.9(9) ?
C3A O31A C32A O33A . . . . 6.8(16) ?
C3A O31A C32A C34A . . . . 179.3(8) ?
O31A C3A C4A C28A . . . . -48.7(9) ?
C2A C3A C4A C28A . . . . 73.9(9) ?
O31A C3A C4A C29A . . . . 70.0(8) ?
C2A C3A C4A C29A . . . . -167.3(6) ?
O31A C3A C4A C5A . . . . -169.2(6) ?
C2A C3A C4A C5A . . . . -46.5(9) ?
C3A C4A C5A C10A . . . . 15.6(10) ?
C28A C4A C5A C10A . . . . -106.2(9) ?
C29A C4A C5A C10A . . . . 134.8(7) ?
C3A C4A C5A C6A . . . . -162.6(7) ?
C28A C4A C5A C6A . . . . 75.6(9) ?
C29A C4A C5A C6A . . . . -43.4(9) ?
C10A C5A C6A C7A . . . . 12.3(10) ?
C4A C5A C6A C7A . . . . -169.5(6) ?
C5A C6A C7A O71A . . . . -162.4(6) ?
C5A C6A C7A C8A . . . . -37.9(9) ?
C8A C7A O71A C72A . . . . 86.6(7) ?
C6A C7A O71A C72A . . . . -146.4(6) ?
C7A O71A C72A O73A . . . . 3.6(11) ?
C7A O71A C72A C74A . . . . -177.3(6) ?
O71A C7A C8A C14A . . . . 46.8(7) ?
C6A C7A C8A C14A . . . . -73.3(9) ?
O71A C7A C8A C9A . . . . 177.7(5) ?
C6A C7A C8A C9A . . . . 57.6(8) ?
C7A C8A C9A C19A . . . . 64.3(7) ?
C14A C8A C9A C19A . . . . -162.3(5) ?
C7A C8A C9A C10A . . . . -51.3(7) ?
C14A C8A C9A C10A . . . . 82.1(7) ?
C7A C8A C9A C11A . . . . -175.9(5) ?
C14A C8A C9A C11A . . . . -42.5(7) ?
C6A C5A C10A C1A . . . . 179.0(7) ?
C4A C5A C10A C1A . . . . 0.9(11) ?
C6A C5A C10A C9A . . . . -9.9(10) ?
C4A C5A C10A C9A . . . . 172.0(6) ?
C2A C1A C10A C5A . . . . 14.0(11) ?
C2A C1A C10A C9A . . . . -157.4(7) ?
C8A C9A C10A C5A . . . . 30.5(9) ?
C19A C9A C10A C5A . . . . -88.4(8) ?
C11A C9A C10A C5A . . . . 155.4(6) ?
C8A C9A C10A C1A . . . . -158.0(6) ?
C19A C9A C10A C1A . . . . 83.1(8) ?
C11A C9A C10A C1A . . . . -33.0(8) ?
C8A C9A C11A O111 . . . . -85.2(6) ?
C19A C9A C11A O111 . . . . 35.6(7) ?
C10A C9A C11A O111 . . . . 149.4(5) ?
C8A C9A C11A C12A . . . . 35.7(8) ?
C19A C9A C11A C12A . . . . 156.5(6) ?
C10A C9A C11A C12A . . . . -89.7(7) ?
C12A C11A O111 C112 . . . . 116.4(7) ?
C9A C11A O111 C112 . . . . -115.9(7) ?
C11A O111 C112 O113 . . . . 1.6(13) ?
C11A O111 C112 C114 . . . . -177.7(7) ?
O111 C11A C12A C13A . . . . 76.6(7) ?
C9A C11A C12A C13A . . . . -45.1(8) ?
C11A C12A C13A C18A . . . . -64.8(7) ?
C11A C12A C13A C14A . . . . 57.3(7) ?
C11A C12A C13A C17A . . . . 171.6(5) ?
C7A C8A C14A C15A . . . . -61.7(8) ?
C9A C8A C14A C15A . . . . 170.7(6) ?
C7A C8A C14A C30A . . . . 62.1(8) ?
C9A C8A C14A C30A . . . . -65.5(7) ?
C7A C8A C14A C13A . . . . -174.5(5) ?
C9A C8A C14A C13A . . . . 57.9(7) ?
C12A C13A C14A C15A . . . . 173.2(5) ?
C18A C13A C14A C15A . . . . -64.3(7) ?
C17A C13A C14A C15A . . . . 48.1(6) ?
C12A C13A C14A C8A . . . . -63.5(6) ?
C18A C13A C14A C8A . . . . 59.0(7) ?
C17A C13A C14A C8A . . . . 171.5(5) ?
C12A C13A C14A C30A . . . . 60.3(7) ?
C18A C13A C14A C30A . . . . -177.2(5) ?
C17A C13A C14A C30A . . . . -64.7(7) ?
C8A C14A C15A C16A . . . . -157.1(5) ?
C30A C14A C15A C16A . . . . 76.7(7) ?
C13A C14A C15A C16A . . . . -39.3(7) ?
C14A C15A C16A C17A . . . . 15.5(7) ?
C15A C16A C17A C21A . . . . 144.4(6) ?
C15A C16A C17A C13A . . . . 14.8(7) ?
C12A C13A C17A C21A . . . . 78.4(8) ?
C18A C13A C17A C21A . . . . -47.8(8) ?
C14A C13A C17A C21A . . . . -163.8(6) ?
C12A C13A C17A C16A . . . . -156.3(6) ?
C18A C13A C17A C16A . . . . 77.4(6) ?
C14A C13A C17A C16A . . . . -38.6(6) ?
C16A C17A C21A C20A . . . . -177.9(6) ?
C13A C17A C21A C20A . . . . -57.7(9) ?
C16A C17A C21A C22A . . . . 58.0(8) ?
C13A C17A C21A C22A . . . . 178.1(6) ?
C20A C21A C22A C23D . . . . 77.9(6) ?
C17A C21A C22A C23D . . . . -154.9(4) ?
C20A C21A C22A C23A . . . . -63.7(7) ?
C17A C21A C22A C23A . . . . 63.5(6) ?
C21A C22A C23A C24A . . . . 166.1(5) ?
C23D C22A C23A C24A . . . . 20.5 ?
C22A C23A C24A C25A . . . . 171.2 ?
C23A C24A C25A C26A . . . . 126.2 ?
C23A C24A C25A C27A . . . . -107.3 ?
C21A C22A C23D C24D . . . . 173.9(4) ?
C23A C22A C23D C24D . . . . -40.6 ?
C22A C23D C24D C25D . . . . -177.7 ?
C23D C24D C25D C26D . . . . 73.6 ?
C23D C24D C25D C27D . . . . -164.2 ?
C10B C1B C2B C3B . . . . -44.7(9) ?
C1B C2B C3B O31B . . . . -176.8(7) ?
C1B C2B C3B C4B . . . . 63.9(8) ?
C2B C3B O31B C32B . . . . 124.5(8) ?
C4B C3B O31B C32B . . . . -112.7(8) ?
C3B O31B C32B O33B . . . . 0.9(14) ?
C3B O31B C32B C34B . . . . -177.4(7) ?
O31B C3B C4B C29B . . . . 71.8(7) ?
C2B C3B C4B C29B . . . . -169.6(6) ?
O31B C3B C4B C28B . . . . -49.5(8) ?
C2B C3B C4B C28B . . . . 69.1(8) ?
O31B C3B C4B C5B . . . . -167.7(6) ?
C2B C3B C4B C5B . . . . -49.2(8) ?
C29B C4B C5B C10B . . . . 135.3(8) ?
C28B C4B C5B C10B . . . . -102.5(8) ?
C3B C4B C5B C10B . . . . 17.0(9) ?
C29B C4B C5B C6B . . . . -45.8(8) ?
C28B C4B C5B C6B . . . . 76.4(8) ?
C3B C4B C5B C6B . . . . -164.1(6) ?
C10B C5B C6B C7B . . . . 9.0(10) ?
C4B C5B C6B C7B . . . . -169.9(6) ?
C5B C6B C7B O71B . . . . -161.8(6) ?
C5B C6B C7B C8B . . . . -35.6(10) ?
C8B C7B O71B C72B . . . . 85.5(7) ?
C6B C7B O71B C72B . . . . -147.0(6) ?
C7B O71B C72B O73B . . . . -0.6(12) ?
C7B O71B C72B C74B . . . . -179.0(7) ?
O71B C7B C8B C14B . . . . 47.1(8) ?
C6B C7B C8B C14B . . . . -76.3(9) ?
O71B C7B C8B C9B . . . . 177.7(5) ?
C6B C7B C8B C9B . . . . 54.3(8) ?
C7B C8B C9B C10B . . . . -48.4(7) ?
C14B C8B C9B C10B . . . . 85.1(7) ?
C7B C8B C9B C11B . . . . -176.8(5) ?
C14B C8B C9B C11B . . . . -43.3(7) ?
C7B C8B C9B C19B . . . . 66.1(7) ?
C14B C8B C9B C19B . . . . -160.4(5) ?
C6B C5B C10B C1B . . . . 179.3(7) ?
C4B C5B C10B C1B . . . . -2.0(10) ?
C6B C5B C10B C9B . . . . -5.3(10) ?
C4B C5B C10B C9B . . . . 173.5(6) ?
C2B C1B C10B C5B . . . . 15.3(10) ?
C2B C1B C10B C9B . . . . -160.5(6) ?
C11B C9B C10B C5B . . . . 153.1(6) ?
C19B C9B C10B C5B . . . . -90.7(7) ?
C8B C9B C10B C5B . . . . 25.9(9) ?
C11B C9B C10B C1B . . . . -31.1(8) ?
C19B C9B C10B C1B . . . . 85.1(7) ?
C8B C9B C10B C1B . . . . -158.3(6) ?
C10B C9B C11B O115 . . . . 147.3(5) ?
C19B C9B C11B O115 . . . . 32.6(7) ?
C8B C9B C11B O115 . . . . -85.0(6) ?
C10B C9B C11B C12B . . . . -90.2(7) ?
C19B C9B C11B C12B . . . . 155.2(6) ?
C8B C9B C11B C12B . . . . 37.6(7) ?
C12B C11B O115 C116 . . . . 116.0(7) ?
C9B C11B O115 C116 . . . . -115.2(7) ?
C11B O115 C116 O117 . . . . 4.1(13) ?
C11B O115 C116 C118 . . . . -174.2(7) ?
O115 C11B C12B C13B . . . . 76.8(6) ?
C9B C11B C12B C13B . . . . -47.7(7) ?
C11B C12B C13B C18B . . . . -64.7(7) ?
C11B C12B C13B C17B . . . . 171.3(5) ?
C11B C12B C13B C14B . . . . 58.6(6) ?
C7B C8B C14B C30B . . . . 62.0(8) ?
C9B C8B C14B C30B . . . . -66.0(7) ?
C7B C8B C14B C15B . . . . -59.5(8) ?
C9B C8B C14B C15B . . . . 172.5(6) ?
C7B C8B C14B C13B . . . . -173.7(6) ?
C9B C8B C14B C13B . . . . 58.3(7) ?
C12B C13B C14B C30B . . . . 60.1(7) ?
C18B C13B C14B C30B . . . . -177.0(6) ?
C17B C13B C14B C30B . . . . -62.7(7) ?
C12B C13B C14B C8B . . . . -65.1(6) ?
C18B C13B C14B C8B . . . . 57.8(7) ?
C17B C13B C14B C8B . . . . 172.0(5) ?
C12B C13B C14B C15B . . . . 170.0(5) ?
C18B C13B C14B C15B . . . . -67.2(7) ?
C17B C13B C14B C15B . . . . 47.1(6) ?
C30B C14B C15B C16B . . . . 77.1(7) ?
C8B C14B C15B C16B . . . . -157.2(6) ?
C13B C14B C15B C16B . . . . -38.0(7) ?
C14B C15B C16B C17B . . . . 15.0(8) ?
C12B C13B C17B C21B . . . . 79.4(8) ?
C18B C13B C17B C21B . . . . -46.8(8) ?
C14B C13B C17B C21B . . . . -164.6(6) ?
C12B C13B C17B C16B . . . . -154.0(6) ?
C18B C13B C17B C16B . . . . 79.8(7) ?
C14B C13B C17B C16B . . . . -38.0(6) ?
C15B C16B C17B C13B . . . . 15.0(7) ?
C15B C16B C17B C21B . . . . 145.1(7) ?
C13B C17B C21B C22B . . . . 172.8(6) ?
C16B C17B C21B C22B . . . . 50.9(9) ?
C13B C17B C21B C20B . . . . -57.6(9) ?
C16B C17B C21B C20B . . . . -179.6(7) ?
C20B C21B C22B C23B . . . . -62.8(10) ?
C17B C21B C22B C23B . . . . 67.8(10) ?
C21B C22B C23B C24C . . . . 161.9(5) ?
C21B C22B C23B C24B . . . . 170.2(6) ?
C22B C23B C24B C25B . . . . -168.8(5) ?
C24C C23B C24B C25B . . . . -23.3 ?
C23B C24B C25B C27B . . . . 37.3 ?
C23B C24B C25B C26B . . . . -99.5 ?
C22B C23B C24C C25C . . . . 165.4(6) ?
C24B C23B C24C C25C . . . . 127.5 ?
C23B C24C C25C C27C . . . . -66.8 ?
C23B C24C C25C C26C . . . . -177.7 ?
