#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/70/2017075.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_2017075
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_iupac          'C36 H58 O6'
_chemical_formula_moiety         'C36 H58 O6'
_chemical_formula_sum            'C36 H58 O6'
_chemical_formula_weight         586.82
_chemical_name_systematic
;
3β,7α,11β-triacetoxycucurbit-5(10)-ene
;
_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                   14.0270(8)
_cell_length_b                   19.6354(10)
_cell_length_c                   26.2445(12)
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      4
_cell_volume                     7228.4(6)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
XP (Siemens, 1989) and Mercury (Macrae et al.,  2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM-4 CCD four-circle diffractometer'
_diffrn_measurement_method       /w
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33755
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.078
_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         0.343
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         7355
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0943P)²+0.5619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                4921
_reflns_number_total             7355
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bm3076.cif
_cod_data_source_block           I
_cod_database_code               2017075
_cod_database_fobs_code          2017075
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 0.1972(3) 1.0198(2) 0.83821(14) 0.0269(9) Uani d . 1 . .
H H1A1 0.1355 1.0217 0.8565 0.032 Uiso calc R 1 . .
H H1A2 0.1920 0.9838 0.8119 0.032 Uiso calc R 1 . .
C C2A 0.2135(3) 1.0883(2) 0.81155(15) 0.0357(11) Uani d . 1 . .
H H2A1 0.2610 1.0829 0.7840 0.043 Uiso calc R 1 . .
H H2A2 0.1531 1.1045 0.7962 0.043 Uiso calc R 1 . .
C C3A 0.2488(3) 1.1396(2) 0.84985(14) 0.0271(10) Uani d . 1 . .
H H3A 0.2006 1.1441 0.8777 0.033 Uiso calc R 1 . .
O O31A 0.2587(2) 1.20486(14) 0.82442(10) 0.0333(7) Uani d . 1 . .
C C32A 0.2072(3) 1.2578(2) 0.84042(15) 0.0322(10) Uani d . 1 . .
O O33A 0.1524(2) 1.25532(15) 0.87570(11) 0.0441(8) Uani d . 1 . .
C C34A 0.2256(4) 1.3194(2) 0.80875(18) 0.0496(13) Uani d . 1 . .
H H34A 0.1912 1.3575 0.8226 0.064 Uiso d R 1 . .
H H34B 0.2924 1.3294 0.8089 0.064 Uiso d R 1 . .
H H34C 0.2050 1.3113 0.7745 0.064 Uiso d R 1 . .
C C4A 0.3453(3) 1.11979(19) 0.87336(14) 0.0244(9) Uani d . 1 . .
C C5A 0.3396(3) 1.0452(2) 0.89230(14) 0.0233(9) Uani d . 1 . .
C C6A 0.4159(3) 1.0273(2) 0.93040(15) 0.0258(9) Uani d . 1 . .
H H6A 0.4026 1.0517 0.9626 0.031 Uiso calc R 1 . .
H H6B 0.4780 1.0437 0.9174 0.031 Uiso calc R 1 . .
C C7A 0.4239(3) 0.9510(2) 0.94183(14) 0.0234(9) Uani d . 1 . .
H H7A 0.4664 0.9303 0.9155 0.028 Uiso calc R 1 . .
O O71A 0.47322(18) 0.94703(13) 0.99096(10) 0.0256(6) Uani d . 1 . .
C C72A 0.5275(3) 0.8908(2) 0.99910(17) 0.0297(10) Uani d . 1 . .
O O73A 0.5383(2) 0.84663(14) 0.96818(12) 0.0375(8) Uani d . 1 . .
C C74A 0.5706(3) 0.8915(2) 1.05093(17) 0.0403(11) Uani d . 1 . .
H H74A 0.6369 0.8802 1.0487 0.052 Uiso d R 1 . .
H H74B 0.5637 0.9363 1.0652 0.052 Uiso d R 1 . .
H H74C 0.5389 0.8589 1.0722 0.052 Uiso d R 1 . .
C C8A 0.3306(3) 0.91043(19) 0.94241(13) 0.0206(8) Uani d . 1 . .
H H8A 0.3499 0.8614 0.9422 0.025 Uiso calc R 1 . .
C C9A 0.2812(3) 0.92324(19) 0.88973(14) 0.0232(9) Uani d . 1 . .
C C10A 0.2745(3) 0.9994(2) 0.87584(13) 0.0225(9) Uani d . 1 . .
C C11A 0.1803(3) 0.88894(18) 0.88740(14) 0.0209(8) Uani d . 1 . .
H H11A 0.1419 0.9128 0.8607 0.025 Uiso calc R 1 . .
O O111 0.19209(19) 0.81728(13) 0.87180(9) 0.0259(6) Uani d . 1 . .
C C112 0.1533(3) 0.7982(2) 0.82720(16) 0.0338(10) Uani d . 1 . .
O O113 0.1135(3) 0.83660(17) 0.79835(11) 0.0518(9) Uani d . 1 . .
C C114 0.1701(4) 0.7237(2) 0.8177(2) 0.0491(13) Uani d . 1 . .
H H11B 0.2363 0.7159 0.8111 0.064 Uiso d R 1 . .
H H11C 0.1510 0.6980 0.8470 0.064 Uiso d R 1 . .
H H11D 0.1334 0.7095 0.7887 0.064 Uiso d R 1 . .
C C12A 0.1218(3) 0.8875(2) 0.93667(12) 0.0203(8) Uani d . 1 . .
H H12A 0.0942 0.9333 0.9425 0.024 Uiso calc R 1 . .
H H12B 0.0682 0.8552 0.9323 0.024 Uiso calc R 1 . .
C C13A 0.1786(3) 0.86699(18) 0.98344(14) 0.0205(8) Uani d . 1 . .
C C14A 0.2643(3) 0.91870(19) 0.98886(14) 0.0203(8) Uani d . 1 . .
C C15A 0.3043(3) 0.8971(2) 1.04104(13) 0.0236(9) Uani d . 1 . .
H H15A 0.3413 0.9346 1.0567 0.028 Uiso calc R 1 . .
H H15B 0.3461 0.8567 1.0376 0.028 Uiso calc R 1 . .
C C16A 0.2143(3) 0.8800(2) 1.07367(14) 0.0246(9) Uani d . 1 . .
H H16A 0.2239 0.8367 1.0922 0.029 Uiso calc R 1 . .
H H16B 0.2025 0.9166 1.0989 0.029 Uiso calc R 1 . .
C C17A 0.1291(3) 0.87382(19) 1.03682(13) 0.0221(9) Uani d . 1 . .
H H17A 0.0946 0.9184 1.0373 0.027 Uiso calc R 1 . .
C C18A 0.2122(3) 0.79175(18) 0.97911(14) 0.0217(8) Uani d . 1 . .
H H18A 0.2535 0.7872 0.9502 0.028 Uiso d R 1 . .
H H18B 0.2461 0.7793 1.0094 0.028 Uiso d R 1 . .
H H18C 0.1583 0.7623 0.9750 0.028 Uiso d R 1 . .
C C19A 0.3432(3) 0.8915(2) 0.84656(14) 0.0283(9) Uani d . 1 . .
H H191 0.3997 0.9183 0.8421 0.037 Uiso d R 1 . .
H H192 0.3604 0.8456 0.8555 0.037 Uiso d R 1 . .
H H193 0.3075 0.8911 0.8154 0.037 Uiso d R 1 . .
C C20A -0.0271(3) 0.8114(2) 1.01751(15) 0.0304(10) Uani d U 1 . .
H H20A -0.0066 0.7901 0.9867 0.039 Uiso d R 1 . .
H H20B -0.0749 0.7840 1.0336 0.039 Uiso d R 1 . .
H H20C -0.0528 0.8557 1.0101 0.039 Uiso d R 1 . .
C C21A 0.0575(3) 0.8183(2) 1.05344(14) 0.0251(9) Uani d U 1 B .
H H21A 0.0921 0.7738 1.0533 0.030 Uiso calc R 1 . .
C C22A 0.0230(3) 0.8312(2) 1.10836(15) 0.0334(10) Uani d DU 1 . .
H H22A -0.0150 0.7915 1.1195 0.040 Uiso d PR 0.70 A 1
H H22B 0.0796 0.8340 1.1309 0.040 Uiso d PR 0.70 A 1
H H22C 0.0809 0.8454 1.1273 0.040 Uiso d PR 0.30 A 2
H H22D -0.0175 0.8724 1.1062 0.040 Uiso d PR 0.30 A 2
C C23A -0.0353(4) 0.8943(3) 1.11644(18) 0.0227(12) Uani d PDU 0.70 B 1
H H23A 0.0023 0.9339 1.1073 0.027 Uiso d PR 0.70 B 1
H H23B -0.0898 0.8928 1.0938 0.027 Uiso d PR 0.70 B 1
C C24A -0.0702(5) 0.9006(3) 1.1713(2) 0.0360(16) Uani d PDU 0.70 B 1
H H24A -0.1106 0.8618 1.1796 0.043 Uiso d PR 0.70 B 1
H H24B -0.0156 0.8986 1.1939 0.043 Uiso d PR 0.70 B 1
C C25A -0.1267(6) 0.9673(3) 1.1821(2) 0.051(2) Uani d PDU 0.70 B 1
H H25A -0.0893 1.0067 1.1700 0.061 Uiso d PR 0.70 B 1
C C26A -0.2215(6) 0.9680(4) 1.1561(3) 0.061(2) Uani d PDU 0.70 B 1
H H26A -0.2564 0.9285 1.1663 0.080 Uiso d PR 0.70 B 1
H H26B -0.2557 1.0085 1.1662 0.080 Uiso d PR 0.70 B 1
H H26C -0.2118 0.9682 1.1204 0.080 Uiso d PR 0.70 B 1
C C27A -0.1436(8) 0.9766(5) 1.2381(3) 0.090(3) Uani d PDU 0.70 B 1
H H27A -0.0837 0.9838 1.2552 0.108 Uiso d PR 0.70 B 1
H H27B -0.1841 1.0152 1.2444 0.108 Uiso d PR 0.70 B 1
H H27C -0.1726 0.9360 1.2502 0.108 Uiso d PR 0.70 B 1
C C23D -0.0312(14) 0.7826(8) 1.1430(6) 0.075(6) Uani d PDU 0.30 B 2
H H23C 0.0062 0.7401 1.1469 0.090 Uiso calc PR 0.30 B 2
H H23D -0.0926 0.7706 1.1267 0.090 Uiso calc PR 0.30 B 2
C C24D -0.0510(16) 0.8130(10) 1.1962(6) 0.080(6) Uani d PDU 0.30 B 2
H H24C 0.0091 0.8296 1.2116 0.096 Uiso calc PR 0.30 B 2
H H24D -0.0957 0.8518 1.1933 0.096 Uiso calc PR 0.30 B 2
C C25D -0.0947(13) 0.7566(9) 1.2296(7) 0.072(5) Uani d PDU 0.30 B 2
H H25D -0.1412 0.7297 1.2089 0.087 Uiso calc PR 0.30 B 2
C C26D -0.0157(13) 0.7104(11) 1.2472(7) 0.068(5) Uani d PDU 0.30 B 2
H H26D -0.0423 0.6740 1.2685 0.089 Uiso calc PR 0.30 B 2
H H26E 0.0305 0.7368 1.2672 0.089 Uiso calc PR 0.30 B 2
H H26F 0.0163 0.6904 1.2176 0.089 Uiso calc PR 0.30 B 2
C C27D -0.1454(16) 0.7870(11) 1.2750(7) 0.083(6) Uani d PDU 0.30 B 2
H H27D -0.1973 0.8165 1.2632 0.108 Uiso calc PR 0.30 B 2
H H27E -0.1001 0.8138 1.2951 0.108 Uiso calc PR 0.30 B 2
H H27F -0.1716 0.7503 1.2961 0.108 Uiso calc PR 0.30 B 2
C C28A 0.4268(3) 1.1267(2) 0.83493(17) 0.0414(12) Uani d . 1 . .
H H281 0.4310 1.1730 0.8233 0.054 Uiso d R 1 . .
H H282 0.4854 1.1140 0.8511 0.054 Uiso d R 1 . .
H H283 0.4152 1.0971 0.8065 0.054 Uiso d R 1 . .
C C29A 0.3647(3) 1.1689(2) 0.91775(15) 0.0330(10) Uani d . 1 . .
H H291 0.3206 1.1599 0.9448 0.043 Uiso d R 1 . .
H H292 0.4284 1.1624 0.9299 0.043 Uiso d R 1 . .
H H293 0.3572 1.2151 0.9063 0.043 Uiso d R 1 . .
C C30A 0.2283(3) 0.99341(19) 0.99544(14) 0.0232(9) Uani d . 1 . .
H H30A 0.2817 1.0231 1.0005 0.030 Uiso d R 1 . .
H H30B 0.1945 1.0070 0.9654 0.030 Uiso d R 1 . .
H H30C 0.1867 0.9963 1.0243 0.030 Uiso d R 1 . .
C C1B 0.9132(3) 0.9832(2) 0.83354(14) 0.0273(9) Uani d . 1 . .
H H1B1 0.9129 1.0198 0.8076 0.033 Uiso calc R 1 . .
H H1B2 0.9780 0.9812 0.8484 0.033 Uiso calc R 1 . .
C C2B 0.8921(3) 0.9158(2) 0.80741(14) 0.0292(10) Uani d . 1 . .
H H2B1 0.8369 0.9209 0.7842 0.035 Uiso calc R 1 . .
H H2B2 0.9479 0.9012 0.7871 0.035 Uiso calc R 1 . .
C C3B 0.8705(3) 0.8641(2) 0.84745(14) 0.0260(9) Uani d . 1 . .
H H3B 0.9246 0.8624 0.8722 0.031 Uiso calc R 1 . .
O O31B 0.85996(19) 0.79733(14) 0.82337(10) 0.0294(7) Uani d . 1 . .
C C32B 0.9100(3) 0.7436(2) 0.84289(16) 0.0318(10) Uani d . 1 . .
O O33B 0.9642(2) 0.74746(15) 0.87786(11) 0.0411(8) Uani d . 1 . .
C C34B 0.8860(3) 0.6796(2) 0.81429(17) 0.0401(11) Uani d . 1 . .
H H34D 0.9017 0.6410 0.8351 0.052 Uiso d R 1 . .
H H34E 0.8195 0.6784 0.8061 0.052 Uiso d R 1 . .
H H34F 0.9226 0.6781 0.7835 0.052 Uiso d R 1 . .
C C4B 0.7777(3) 0.88045(19) 0.87649(14) 0.0232(9) Uani d . 1 . .
C C5B 0.7820(3) 0.95562(19) 0.89378(14) 0.0220(9) Uani d . 1 . .
C C6B 0.7098(3) 0.9721(2) 0.93494(15) 0.0273(9) Uani d . 1 . .
H H6C 0.7283 0.9481 0.9666 0.033 Uiso calc R 1 . .
H H6D 0.6468 0.9544 0.9243 0.033 Uiso calc R 1 . .
C C7B 0.7000(3) 1.0477(2) 0.94660(14) 0.0254(9) Uani d . 1 . .
H H7B 0.6551 1.0676 0.9211 0.031 Uiso calc R 1 . .
O O71B 0.65418(18) 1.05103(13) 0.99640(10) 0.0278(6) Uani d . 1 . .
C C72B 0.5977(3) 1.1055(2) 1.00499(18) 0.0329(10) Uani d . 1 . .
O O73B 0.5841(2) 1.14949(15) 0.97433(13) 0.0424(8) Uani d . 1 . .
C C74B 0.5547(3) 1.1025(2) 1.05696(19) 0.0476(13) Uani d . 1 . .
H H74D 0.4874 1.1097 1.0543 0.062 Uiso d R 1 . .
H H74E 0.5666 1.0586 1.0719 0.062 Uiso d R 1 . .
H H74F 0.5821 1.1374 1.0780 0.062 Uiso d R 1 . .
C C8B 0.7921(3) 1.08913(19) 0.94494(13) 0.0194(8) Uani d . 1 . .
H H8B 0.7713 1.1378 0.9456 0.023 Uiso calc R 1 . .
C C9B 0.8382(3) 1.07824(19) 0.89057(14) 0.0218(9) Uani d . 1 . .
C C10B 0.8429(3) 1.0016(2) 0.87538(13) 0.0209(8) Uani d . 1 . .
C C11B 0.9389(3) 1.11303(19) 0.88679(14) 0.0243(9) Uani d . 1 . .
H H11E 0.9752 1.0895 0.8591 0.029 Uiso calc R 1 . .
O O115 0.92733(19) 1.18420(13) 0.87167(9) 0.0282(6) Uani d . 1 . .
C C116 0.9580(3) 1.2034(3) 0.82553(17) 0.0409(12) Uani d . 1 . .
O O117 0.9892(3) 1.1643(2) 0.79414(12) 0.0597(11) Uani d . 1 . .
C C118 0.9459(4) 1.2780(3) 0.8186(2) 0.0629(17) Uani d . 1 . .
H H11F 0.9697 1.2919 0.7859 0.082 Uiso d R 1 . .
H H11G 0.8795 1.2887 0.8208 0.082 Uiso d R 1 . .
H H11H 0.9798 1.3017 0.8449 0.082 Uiso d R 1 . .
C C12B 1.0012(3) 1.11297(19) 0.93439(13) 0.0206(8) Uani d . 1 . .
H H12C 1.0277 1.0667 0.9394 0.025 Uiso calc R 1 . .
H H12D 1.0553 1.1446 0.9291 0.025 Uiso calc R 1 . .
C C13B 0.9475(3) 1.13397(18) 0.98236(13) 0.0193(8) Uani d . 1 . .
C C14B 0.8630(3) 1.08168(19) 0.98991(13) 0.0199(8) Uani d . 1 . .
C C15B 0.8264(3) 1.1036(2) 1.04280(13) 0.0265(9) Uani d . 1 . .
H H15C 0.7908 1.0661 1.0594 0.032 Uiso calc R 1 . .
H H15D 0.7842 1.1438 1.0400 0.032 Uiso calc R 1 . .
C C16B 0.9179(3) 1.1211(2) 1.07319(14) 0.0294(10) Uani d . 1 . .
H H16C 0.9322 1.0844 1.0979 0.035 Uiso calc R 1 . .
H H16D 0.9090 1.1642 1.0922 0.035 Uiso calc R 1 . .
C C17B 1.0019(3) 1.1285(2) 1.03403(14) 0.0252(9) Uani d . 1 . .
H H17B 1.0379 1.0845 1.0338 0.030 Uiso calc R 1 . .
C C18B 0.9121(3) 1.20848(18) 0.97811(13) 0.0207(8) Uani d . 1 . .
H H18D 0.8649 1.2114 0.9518 0.027 Uiso d R 1 . .
H H18E 0.8849 1.2225 1.0099 0.027 Uiso d R 1 . .
H H18F 0.9646 1.2377 0.9698 0.027 Uiso d R 1 . .
C C19B 0.7731(3) 1.1120(2) 0.85003(14) 0.0317(10) Uani d . 1 . .
H H194 0.7151 1.0864 0.8473 0.041 Uiso d R 1 . .
H H195 0.7588 1.1580 0.8600 0.041 Uiso d R 1 . .
H H196 0.8049 1.1122 0.8177 0.041 Uiso d R 1 . .
C C20B 1.1548(3) 1.1915(2) 1.01173(15) 0.0317(10) Uani d . 1 . .
H H20D 1.1325 1.2103 0.9802 0.041 Uiso d R 1 . .
H H20E 1.2024 1.2209 1.0260 0.041 Uiso d R 1 . .
H H20F 1.1816 1.1472 1.0057 0.041 Uiso d R 1 . .
C C21B 1.0722(3) 1.1851(2) 1.04892(14) 0.0299(10) Uani d . 1 . .
H H21B 1.0362 1.2290 1.0474 0.036 Uiso calc R 1 . .
C C22B 1.1100(4) 1.1783(3) 1.10350(18) 0.0521(14) Uani d . 1 D .
H H22E 1.1540 1.2167 1.1101 0.063 Uiso calc R 1 . .
H H22F 1.0556 1.1832 1.1272 0.063 Uiso calc R 1 . .
C C23B 1.1612(4) 1.1132(3) 1.1161(2) 0.0677(17) Uani d DU 1 . .
H H23E 1.2218 1.1099 1.0969 0.081 Uiso d PR 0.50 C 1
H H23F 1.1211 1.0732 1.1077 0.081 Uiso d PR 0.50 C 1
H H23G 1.1877 1.0963 1.0835 0.081 Uiso d PR 0.50 C 2
H H23H 1.1114 1.0802 1.1264 0.081 Uiso d PR 0.50 C 2
C C24B 1.1803(9) 1.1177(5) 1.1752(3) 0.052(3) Uani d PDU 0.50 D 1
H H24E 1.1199 1.1291 1.1927 0.062 Uiso calc PR 0.50 D 1
H H24F 1.2261 1.1551 1.1818 0.062 Uiso calc PR 0.50 D 1
C C25B 1.2213(9) 1.0496(6) 1.1984(4) 0.061(3) Uani d PDU 0.50 D 1
H H25B 1.2367 1.0579 1.2351 0.074 Uiso calc PR 0.50 D 1
C C26B 1.1400(10) 0.9933(7) 1.1956(6) 0.071(5) Uani d PDU 0.50 D 1
H H26G 1.1672 0.9491 1.2015 0.093 Uiso d PR 0.50 D 1
H H26H 1.0934 1.0029 1.2213 0.093 Uiso d PR 0.50 D 1
H H26I 1.1103 0.9940 1.1627 0.093 Uiso d PR 0.50 D 1
C C27B 1.3142(11) 1.0283(11) 1.1707(8) 0.069(6) Uani d PDU 0.50 D 1
H H27G 1.3015 1.0229 1.1350 0.083 Uiso d PR 0.50 D 1
H H27H 1.3612 1.0632 1.1754 0.083 Uiso d PR 0.50 D 1
H H27I 1.3374 0.9860 1.1843 0.083 Uiso d PR 0.50 D 1
C C24C 1.2393(8) 1.1065(5) 1.1545(5) 0.059(3) Uani d PDU 0.50 D 2
H H24G 1.2164 1.1269 1.1867 0.070 Uiso calc PR 0.50 D 2
H H24H 1.2935 1.1346 1.1426 0.070 Uiso calc PR 0.50 D 2
C C25C 1.2788(11) 1.0345(8) 1.1672(6) 0.046(4) Uani d PDU 0.50 D 2
H H25C 1.2955 1.0107 1.1346 0.056 Uiso calc PR 0.50 D 2
C C26C 1.3686(10) 1.0408(7) 1.1999(5) 0.081(4) Uani d PDU 0.50 D 2
H H26J 1.3816 0.9982 1.2165 0.105 Uiso d PR 0.50 D 2
H H26K 1.4214 1.0529 1.1786 0.105 Uiso d PR 0.50 D 2
H H26L 1.3589 1.0756 1.2250 0.105 Uiso d PR 0.50 D 2
C C27C 1.1993(9) 0.9938(6) 1.1947(4) 0.046(3) Uani d PDU 0.50 D 2
H H27J 1.1822 1.0170 1.2255 0.055 Uiso d PR 0.50 D 2
H H27K 1.1443 0.9895 1.1733 0.055 Uiso d PR 0.50 D 2
H H27L 1.2233 0.9492 1.2028 0.055 Uiso d PR 0.50 D 2
C C28B 0.6892(3) 0.8704(2) 0.84234(15) 0.0307(10) Uani d . 1 . .
H H284 0.6326 0.8788 0.8618 0.040 Uiso d R 1 . .
H H285 0.6921 0.9018 0.8143 0.040 Uiso d R 1 . .
H H286 0.6881 0.8245 0.8296 0.040 Uiso d R 1 . .
C C29B 0.7691(3) 0.8318(2) 0.92209(14) 0.0273(9) Uani d . 1 . .
H H294 0.8208 0.8396 0.9452 0.036 Uiso d R 1 . .
H H295 0.7100 0.8400 0.9393 0.036 Uiso d R 1 . .
H H296 0.7710 0.7855 0.9103 0.036 Uiso d R 1 . .
C C30B 0.8992(3) 1.00858(19) 0.99610(14) 0.0248(9) Uani d . 1 . .
H H30D 0.8474 0.9793 1.0054 0.032 Uiso d R 1 . .
H H30E 0.9261 0.9934 0.9645 0.032 Uiso d R 1 . .
H H30F 0.9469 1.0072 1.0222 0.032 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
C10A C1A C2A . . 114.9(3) ?
C10A C1A H1A1 . . 108.5 ?
C2A C1A H1A1 . . 108.5 ?
C10A C1A H1A2 . . 108.5 ?
C2A C1A H1A2 . . 108.5 ?
H1A1 C1A H1A2 . . 107.5 ?
C3A C2A C1A . . 109.4(3) ?
C3A C2A H2A1 . . 109.8 ?
C1A C2A H2A1 . . 109.8 ?
C3A C2A H2A2 . . 109.8 ?
C1A C2A H2A2 . . 109.8 ?
H2A1 C2A H2A2 . . 108.2 ?
O31A C3A C2A . . 108.3(3) ?
O31A C3A C4A . . 109.0(3) ?
C2A C3A C4A . . 112.8(3) ?
O31A C3A H3A . . 108.9 ?
C2A C3A H3A . . 108.9 ?
C4A C3A H3A . . 108.9 ?
C32A O31A C3A . . 119.5(3) ?
O33A C32A O31A . . 123.8(4) ?
O33A C32A C34A . . 124.9(4) ?
O31A C32A C34A . . 111.4(4) ?
C32A C34A H34A . . 109.5 ?
C32A C34A H34B . . 109.4 ?
H34A C34A H34B . . 109.3 ?
C32A C34A H34C . . 109.7 ?
H34A C34A H34C . . 109.5 ?
H34B C34A H34C . . 109.5 ?
C28A C4A C29A . . 108.1(3) ?
C28A C4A C3A . . 111.7(3) ?
C29A C4A C3A . . 107.5(3) ?
C28A C4A C5A . . 109.5(3) ?
C29A C4A C5A . . 111.1(3) ?
C3A C4A C5A . . 108.9(3) ?
C10A C5A C6A . . 122.5(4) ?
C10A C5A C4A . . 124.1(3) ?
C6A C5A C4A . . 113.4(3) ?
C5A C6A C7A . . 114.2(3) ?
C5A C6A H6A . . 108.7 ?
C7A C6A H6A . . 108.7 ?
C5A C6A H6B . . 108.7 ?
C7A C6A H6B . . 108.7 ?
H6A C6A H6B . . 107.6 ?
O71A C7A C6A . . 105.0(3) ?
O71A C7A C8A . . 111.5(3) ?
C6A C7A C8A . . 116.6(3) ?
O71A C7A H7A . . 107.8 ?
C6A C7A H7A . . 107.8 ?
C8A C7A H7A . . 107.8 ?
C72A O71A C7A . . 116.5(3) ?
O73A C72A O71A . . 123.6(4) ?
O73A C72A C74A . . 125.2(4) ?
O71A C72A C74A . . 111.3(4) ?
C72A C74A H74A . . 109.7 ?
C72A C74A H74B . . 109.0 ?
H74A C74A H74B . . 109.5 ?
C72A C74A H74C . . 109.7 ?
H74A C74A H74C . . 109.3 ?
H74B C74A H74C . . 109.6 ?
C7A C8A C14A . . 117.9(3) ?
C7A C8A C9A . . 106.6(3) ?
C14A C8A C9A . . 114.4(3) ?
C7A C8A H8A . . 105.6 ?
C14A C8A H8A . . 105.6 ?
C9A C8A H8A . . 105.6 ?
C10A C9A C19A . . 104.5(3) ?
C10A C9A C8A . . 113.0(3) ?
C19A C9A C8A . . 109.3(3) ?
C10A C9A C11A . . 110.7(3) ?
C19A C9A C11A . . 107.7(3) ?
C8A C9A C11A . . 111.4(3) ?
C5A C10A C1A . . 121.0(3) ?
C5A C10A C9A . . 121.9(3) ?
C1A C10A C9A . . 116.8(3) ?
O111 C11A C12A . . 106.1(3) ?
O111 C11A C9A . . 108.6(3) ?
C12A C11A C9A . . 117.3(3) ?
O111 C11A H11A . . 108.2 ?
C12A C11A H11A . . 108.2 ?
C9A C11A H11A . . 108.2 ?
C112 O111 C11A . . 117.5(3) ?
O113 C112 O111 . . 124.1(4) ?
O113 C112 C114 . . 125.2(4) ?
O111 C112 C114 . . 110.7(4) ?
C112 C114 H11B . . 109.7 ?
C112 C114 H11C . . 109.6 ?
H11B C114 H11C . . 109.4 ?
C112 C114 H11D . . 109.3 ?
H11B C114 H11D . . 109.4 ?
H11C C114 H11D . . 109.5 ?
C13A C12A C11A . . 113.9(3) ?
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 . . 110.6(3) ?
C12A C13A C17A . . 117.8(3) ?
C18A C13A C17A . . 106.3(3) ?
C12A C13A C14A . . 107.6(3) ?
C18A C13A C14A . . 112.8(3) ?
C17A C13A C14A . . 101.6(3) ?
C15A C14A C8A . . 117.0(3) ?
C15A C14A C30A . . 106.1(3) ?
C8A C14A C30A . . 112.4(3) ?
C15A C14A C13A . . 100.4(3) ?
C8A C14A C13A . . 108.7(3) ?
C30A C14A C13A . . 111.6(3) ?
C14A C15A C16A . . 104.6(3) ?
C14A C15A H15A . . 110.8 ?
C16A C15A H15A . . 110.8 ?
C14A C15A H15B . . 110.8 ?
C16A C15A H15B . . 110.8 ?
H15A C15A H15B . . 108.9 ?
C17A C16A C15A . . 107.4(3) ?
C17A C16A H16A . . 110.2 ?
C15A C16A H16A . . 110.2 ?
C17A C16A H16B . . 110.2 ?
C15A C16A H16B . . 110.2 ?
H16A C16A H16B . . 108.5 ?
C16A C17A C21A . . 112.5(3) ?
C16A C17A C13A . . 102.9(3) ?
C21A C17A C13A . . 118.6(3) ?
C16A C17A H17A . . 107.4 ?
C21A C17A H17A . . 107.4 ?
C13A C17A H17A . . 107.4 ?
C13A C18A H18A . . 109.2 ?
C13A C18A H18B . . 109.4 ?
H18A C18A H18B . . 109.5 ?
C13A C18A H18C . . 110.0 ?
H18A C18A H18C . . 109.4 ?
H18B C18A H18C . . 109.3 ?
C9A C19A H191 . . 109.3 ?
C9A C19A H192 . . 109.7 ?
H191 C19A H192 . . 109.7 ?
C9A C19A H193 . . 109.3 ?
H191 C19A H193 . . 109.4 ?
H192 C19A H193 . . 109.4 ?
C21A C20A H20A . . 109.2 ?
C21A C20A H20B . . 108.8 ?
H20A C20A H20B . . 109.8 ?
C21A C20A H20C . . 109.6 ?
H20A C20A H20C . . 109.8 ?
H20B C20A H20C . . 109.6 ?
C20A C21A C22A . . 110.5(3) ?
C20A C21A C17A . . 113.3(3) ?
C22A C21A C17A . . 110.6(3) ?
C20A C21A H21A . . 107.4 ?
C22A C21A H21A . . 107.4 ?
C17A C21A H21A . . 107.4 ?
C23A C22A C23D . . 99.3(9) ?
C23A C22A C21A . . 116.0(3) ?
C23D C22A C21A . . 127.7(7) ?
C23A C22A H22A . . 108.4 ?
C21A C22A H22A . . 108.4 ?
C23A C22A H22B . . 107.8 ?
C21A C22A H22B . . 108.5 ?
H22A C22A H22B . . 107.5 ?
C23D C22A H22C . . 106.6 ?
C21A C22A H22C . . 105.0 ?
C23D C22A H22D . . 105.0 ?
C21A C22A H22D . . 105.1 ?
H22C C22A H22D . . 105.5 ?
C22A C23A C24A . . 112.0(4) ?
C22A C23A H23A . . 109.3 ?
C24A C23A H23A . . 110.1 ?
H22D C23A H23A . . 104.5 ?
C22A C23A H23B . . 108.7 ?
C24A C23A H23B . . 109.1 ?
H23A C23A H23B . . 107.5 ?
C23A C24A C25A . . 113.7(5) ?
C23A C24A H24A . . 109.6 ?
C25A C24A H24A . . 108.7 ?
C23A C24A H24B . . 108.8 ?
C25A C24A H24B . . 108.9 ?
H24A C24A H24B . . 106.8 ?
C26A C25A C27A . . 107.7(7) ?
C26A C25A C24A . . 112.2(6) ?
C27A C25A C24A . . 111.2(6) ?
C26A C25A H25A . . 108.7 ?
C27A C25A H25A . . 107.6 ?
C24A C25A H25A . . 109.3 ?
C25A C26A H26A . . 108.8 ?
C25A C26A H26B . . 108.9 ?
H26A C26A H26B . . 109.6 ?
C25A C26A H26C . . 108.9 ?
H26A C26A H26C . . 110.7 ?
H26B C26A H26C . . 109.8 ?
C25A C27A H27A . . 109.6 ?
C25A C27A H27B . . 111.0 ?
H27A C27A H27B . . 108.8 ?
C25A C27A H27C . . 106.9 ?
H27A C27A H27C . . 109.9 ?
H27B C27A H27C . . 110.6 ?
C22A C23D C24D . . 112.8(12) ?
C22A C23D H23C . . 109.0 ?
C24D C23D H23C . . 109.0 ?
C22A C23D H23D . . 109.0 ?
C24D C23D H23D . . 109.0 ?
H23C C23D H23D . . 107.8 ?
C25D C24D C23D . . 107.9(13) ?
C25D C24D H24C . . 110.1 ?
C23D C24D H24C . . 110.1 ?
C25D C24D H24D . . 110.1 ?
C23D C24D H24D . . 110.1 ?
H24C C24D H24D . . 108.4 ?
C26D C25D C27D . . 109.9(16) ?
C26D C25D C24D . . 108.3(17) ?
C27D C25D C24D . . 110.6(15) ?
C26D C25D H25D . . 109.3 ?
C27D C25D H25D . . 109.3 ?
C24D C25D H25D . . 109.3 ?
C25D C26D H26D . . 109.5 ?
C25D C26D H26E . . 109.5 ?
H26D C26D H26E . . 109.5 ?
C25D C26D H26F . . 109.5 ?
H26D C26D H26F . . 109.5 ?
H26E C26D H26F . . 109.5 ?
C25D C27D H27D . . 109.5 ?
C25D C27D H27E . . 109.5 ?
H27D C27D H27E . . 109.5 ?
C25D C27D H27F . . 109.5 ?
H27D C27D H27F . . 109.5 ?
H27E C27D H27F . . 109.5 ?
C4A C28A H281 . . 109.8 ?
C4A C28A H282 . . 109.1 ?
H281 C28A H282 . . 109.5 ?
C4A C28A H283 . . 109.4 ?
H281 C28A H283 . . 109.6 ?
H282 C28A H283 . . 109.4 ?
C4A C29A H291 . . 109.3 ?
C4A C29A H292 . . 109.5 ?
H291 C29A H292 . . 109.4 ?
C4A C29A H293 . . 109.6 ?
H291 C29A H293 . . 109.5 ?
H292 C29A H293 . . 109.5 ?
C14A C30A H30A . . 109.4 ?
C14A C30A H30B . . 109.3 ?
H30A C30A H30B . . 109.3 ?
C14A C30A H30C . . 109.9 ?
H30A C30A H30C . . 109.4 ?
H30B C30A H30C . . 109.5 ?
C2B C1B C10B . . 114.1(3) ?
C2B C1B H1B1 . . 108.7 ?
C10B C1B H1B1 . . 108.7 ?
C2B C1B H1B2 . . 108.7 ?
C10B C1B H1B2 . . 108.7 ?
H1B1 C1B H1B2 . . 107.6 ?
C3B C2B C1B . . 108.3(3) ?
C3B C2B H2B1 . . 110.0 ?
C1B C2B H2B1 . . 110.0 ?
C3B C2B H2B2 . . 110.0 ?
C1B C2B H2B2 . . 110.0 ?
H2B1 C2B H2B2 . . 108.4 ?
O31B C3B C2B . . 109.0(3) ?
O31B C3B C4B . . 108.4(3) ?
C2B C3B C4B . . 112.2(3) ?
O31B C3B H3B . . 109.1 ?
C2B C3B H3B . . 109.1 ?
C4B C3B H3B . . 109.1 ?
C32B O31B C3B . . 118.6(3) ?
O33B C32B O31B . . 124.4(4) ?
O33B C32B C34B . . 125.5(4) ?
O31B C32B C34B . . 110.1(4) ?
C32B C34B H34D . . 109.0 ?
C32B C34B H34E . . 110.5 ?
H34D C34B H34E . . 109.4 ?
C32B C34B H34F . . 109.1 ?
H34D C34B H34F . . 109.5 ?
H34E C34B H34F . . 109.4 ?
C29B C4B C3B . . 108.8(3) ?
C29B C4B C28B . . 108.0(3) ?
C3B C4B C28B . . 111.4(3) ?
C29B C4B C5B . . 111.6(3) ?
C3B C4B C5B . . 108.1(3) ?
C28B C4B C5B . . 108.9(3) ?
C10B C5B C6B . . 122.8(3) ?
C10B C5B C4B . . 124.4(3) ?
C6B C5B C4B . . 112.8(3) ?
C5B C6B C7B . . 114.3(3) ?
C5B C6B H6C . . 108.7 ?
C7B C6B H6C . . 108.7 ?
C5B C6B H6D . . 108.7 ?
C7B C6B H6D . . 108.7 ?
H6C C6B H6D . . 107.6 ?
O71B C7B C6B . . 105.3(3) ?
O71B C7B C8B . . 112.0(3) ?
C6B C7B C8B . . 116.0(3) ?
O71B C7B H7B . . 107.7 ?
C6B C7B H7B . . 107.7 ?
C8B C7B H7B . . 107.7 ?
C72B O71B C7B . . 116.4(3) ?
O73B C72B O71B . . 123.6(4) ?
O73B C72B C74B . . 125.4(4) ?
O71B C72B C74B . . 111.0(4) ?
C72B C74B H74D . . 109.0 ?
C72B C74B H74E . . 109.7 ?
H74D C74B H74E . . 109.5 ?
C72B C74B H74F . . 109.6 ?
H74D C74B H74F . . 109.4 ?
H74E C74B H74F . . 109.6 ?
C7B C8B C14B . . 118.1(3) ?
C7B C8B C9B . . 107.4(3) ?
C14B C8B C9B . . 114.3(3) ?
C7B C8B H8B . . 105.3 ?
C14B C8B H8B . . 105.3 ?
C9B C8B H8B . . 105.3 ?
C19B C9B C10B . . 105.2(3) ?
C19B C9B C11B . . 107.5(3) ?
C10B C9B C11B . . 111.4(3) ?
C19B C9B C8B . . 108.7(3) ?
C10B C9B C8B . . 112.3(3) ?
C11B C9B C8B . . 111.4(3) ?
C5B C10B C1B . . 121.1(3) ?
C5B C10B C9B . . 122.3(3) ?
C1B C10B C9B . . 116.3(3) ?
O115 C11B C12B . . 106.7(3) ?
O115 C11B C9B . . 109.4(3) ?
C12B C11B C9B . . 117.6(3) ?
O115 C11B H11E . . 107.6 ?
C12B C11B H11E . . 107.6 ?
C9B C11B H11E . . 107.6 ?
C116 O115 C11B . . 118.6(3) ?
O117 C116 O115 . . 123.7(5) ?
O117 C116 C118 . . 125.7(4) ?
O115 C116 C118 . . 110.6(5) ?
C116 C118 H11F . . 110.6 ?
C116 C118 H11G . . 108.6 ?
H11F C118 H11G . . 109.4 ?
C116 C118 H11H . . 109.4 ?
H11F C118 H11H . . 109.5 ?
H11G C118 H11H . . 109.3 ?
C13B C12B C11B . . 113.1(3) ?
C13B C12B H12C . . 108.9 ?
C11B C12B H12C . . 108.9 ?
C13B C12B H12D . . 108.9 ?
C11B C12B H12D . . 108.9 ?
H12C C12B H12D . . 107.8 ?
C12B C13B C18B . . 110.8(3) ?
C12B C13B C17B . . 117.2(3) ?
C18B C13B C17B . . 106.5(3) ?
C12B C13B C14B . . 107.4(3) ?
C18B C13B C14B . . 112.5(3) ?
C17B C13B C14B . . 102.3(3) ?
C30B C14B C15B . . 106.1(3) ?
C30B C14B C8B . . 112.5(3) ?
C15B C14B C8B . . 116.5(3) ?
C30B C14B C13B . . 111.9(3) ?
C15B C14B C13B . . 100.4(3) ?
C8B C14B C13B . . 108.9(3) ?
C14B C15B C16B . . 104.5(3) ?
C14B C15B H15C . . 110.9 ?
C16B C15B H15C . . 110.9 ?
C14B C15B H15D . . 110.9 ?
C16B C15B H15D . . 110.9 ?
H15C C15B H15D . . 108.9 ?
C15B C16B C17B . . 107.8(3) ?
C15B C16B H16C . . 110.2 ?
C17B C16B H16C . . 110.2 ?
C15B C16B H16D . . 110.2 ?
C17B C16B H16D . . 110.2 ?
H16C C16B H16D . . 108.5 ?
C21B C17B C13B . . 119.0(3) ?
C21B C17B C16B . . 112.5(3) ?
C13B C17B C16B . . 102.0(3) ?
C21B C17B H17B . . 107.6 ?
C13B C17B H17B . . 107.6 ?
C16B C17B H17B . . 107.6 ?
C13B C18B H18D . . 109.3 ?
C13B C18B H18E . . 109.7 ?
H18D C18B H18E . . 109.5 ?
C13B C18B H18F . . 109.6 ?
H18D C18B H18F . . 109.4 ?
H18E C18B H18F . . 109.3 ?
C9B C19B H194 . . 109.1 ?
C9B C19B H195 . . 109.7 ?
H194 C19B H195 . . 109.6 ?
C9B C19B H196 . . 109.6 ?
H194 C19B H196 . . 109.4 ?
H195 C19B H196 . . 109.4 ?
C21B C20B H20D . . 109.7 ?
C21B C20B H20E . . 109.3 ?
H20D C20B H20E . . 109.3 ?
C21B C20B H20F . . 109.3 ?
H20D C20B H20F . . 109.5 ?
H20E C20B H20F . . 109.7 ?
C20B C21B C22B . . 110.1(3) ?
C20B C21B C17B . . 112.6(3) ?
C22B C21B C17B . . 113.3(4) ?
C20B C21B H21B . . 106.8 ?
C22B C21B H21B . . 106.8 ?
C17B C21B H21B . . 106.8 ?
C23B C22B C21B . . 116.5(4) ?
C23B C22B H22E . . 108.2 ?
C21B C22B H22E . . 108.2 ?
C23B C22B H22F . . 108.2 ?
C21B C22B H22F . . 108.2 ?
H22E C22B H22F . . 107.3 ?
C24C C23B C22B . . 125.0(6) ?
C22B C23B C24B . . 104.5(5) ?
C22B C23B H23E . . 110.6 ?
C24B C23B H23E . . 111.1 ?
C22B C23B H23F . . 110.7 ?
C24B C23B H23F . . 111.1 ?
H23E C23B H23F . . 108.8 ?
C24C C23B H23G . . 106.2 ?
C22B C23B H23G . . 105.8 ?
C24C C23B H23H . . 106.1 ?
C22B C23B H23H . . 106.1 ?
H23G C23B H23H . . 106.3 ?
C23B C24B C25B . . 113.2(7) ?
C23B C24B H24E . . 108.9 ?
C25B C24B H24E . . 108.9 ?
C23B C24B H24F . . 108.9 ?
C25B C24B H24F . . 108.9 ?
H24E C24B H24F . . 107.7 ?
C27B C25B C24B . . 110.7(12) ?
C27B C25B C26B . . 113.2(12) ?
C24B C25B C26B . . 108.1(9) ?
C27B C25B H25B . . 108.2 ?
C24B C25B H25B . . 108.2 ?
C26B C25B H25B . . 108.2 ?
C25B C26B H26G . . 109.6 ?
C25B C26B H26H . . 108.7 ?
H26G C26B H26H . . 109.4 ?
C25B C26B H26I . . 110.1 ?
H26G C26B H26I . . 109.4 ?
H26H C26B H26I . . 109.6 ?
C25B C27B H27G . . 109.3 ?
C25B C27B H27H . . 108.9 ?
H27G C27B H27H . . 109.5 ?
C25B C27B H27I . . 110.1 ?
H27G C27B H27I . . 109.4 ?
H27H C27B H27I . . 109.7 ?
C23B C24C C25C . . 119.1(9) ?
C23B C24C H24G . . 107.5 ?
C25C C24C H24G . . 107.5 ?
C23B C24C H24H . . 107.5 ?
C25C C24C H24H . . 107.5 ?
H24G C24C H24H . . 107.0 ?
C26C C25C C27C . . 111.8(11) ?
C26C C25C C24C . . 109.9(12) ?
C27C C25C C24C . . 108.2(11) ?
C26C C25C H25C . . 108.9 ?
C27C C25C H25C . . 108.9 ?
C24C C25C H25C . . 108.9 ?
C25C C26C H26J . . 110.0 ?
C25C C26C H26K . . 109.2 ?
H26J C26C H26K . . 109.6 ?
C25C C26C H26L . . 109.1 ?
H26J C26C H26L . . 109.6 ?
H26K C26C H26L . . 109.4 ?
C25C C27C H27J . . 109.1 ?
C25C C27C H27K . . 110.6 ?
H27J C27C H27K . . 109.5 ?
C25C C27C H27L . . 108.7 ?
H27J C27C H27L . . 109.5 ?
H27K C27C H27L . . 109.4 ?
C4B C28B H284 . . 109.6 ?
C4B C28B H285 . . 109.2 ?
H284 C28B H285 . . 109.4 ?
C4B C28B H286 . . 109.5 ?
H284 C28B H286 . . 109.5 ?
H285 C28B H286 . . 109.6 ?
C4B C29B H294 . . 109.5 ?
C4B C29B H295 . . 109.3 ?
H294 C29B H295 . . 109.3 ?
C4B C29B H296 . . 109.7 ?
H294 C29B H296 . . 109.5 ?
H295 C29B H296 . . 109.5 ?
C14B C30B H30D . . 109.8 ?
C14B C30B H30E . . 109.3 ?
H30D C30B H30E . . 109.3 ?
C14B C30B H30F . . 109.5 ?
H30D C30B H30F . . 109.4 ?
H30E C30B H30F . . 109.5 ?
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 C10A . 1.520(5) ?
C1A C2A . 1.534(5) ?
C1A H1A1 . 0.9900 ?
C1A H1A2 . 0.9900 ?
C2A C3A . 1.507(6) ?
C2A H2A1 . 0.9900 ?
C2A H2A2 . 0.9900 ?
C3A O31A . 1.451(4) ?
C3A C4A . 1.537(6) ?
C3A H3A . 1.0000 ?
O31A C32A . 1.333(5) ?
C32A O33A . 1.205(5) ?
C32A C34A . 1.490(6) ?
C34A H34A . 0.9600 ?
C34A H34B . 0.9570 ?
C34A H34C . 0.9586 ?
C4A C28A . 1.531(6) ?
C4A C29A . 1.537(5) ?
C4A C5A . 1.549(5) ?
C5A C10A . 1.352(5) ?
C5A C6A . 1.506(5) ?
C6A C7A . 1.531(5) ?
C6A H6A . 0.9900 ?
C6A H6B . 0.9900 ?
C7A O71A . 1.466(4) ?
C7A C8A . 1.532(5) ?
C7A H7A . 1.0000 ?
O71A C72A . 1.359(5) ?
C72A O73A . 1.197(5) ?
C72A C74A . 1.489(6) ?
C74A H74A . 0.9573 ?
C74A H74B . 0.9609 ?
C74A H74C . 0.9594 ?
C8A C14A . 1.542(5) ?
C8A C9A . 1.567(5) ?
C8A H8A . 1.0000 ?
C9A C10A . 1.542(5) ?
C9A C19A . 1.559(5) ?
C9A C11A . 1.568(5) ?
C11A O111 . 1.475(4) ?
C11A C12A . 1.532(5) ?
C11A H11A . 1.0000 ?
O111 C112 . 1.344(5) ?
C112 O113 . 1.205(5) ?
C112 C114 . 1.503(6) ?
C114 H11B . 0.9572 ?
C114 H11C . 0.9593 ?
C114 H11D . 0.9585 ?
C12A C13A . 1.518(5) ?
C12A H12A . 0.9900 ?
C12A H12B . 0.9900 ?
C13A C18A . 1.555(5) ?
C13A C17A . 1.569(5) ?
C13A C14A . 1.579(5) ?
C14A C15A . 1.540(5) ?
C14A C30A . 1.561(5) ?
C15A C16A . 1.562(5) ?
C15A H15A . 0.9900 ?
C15A H15B . 0.9900 ?
C16A C17A . 1.542(5) ?
C16A H16A . 0.9900 ?
C16A H16B . 0.9900 ?
C17A C21A . 1.546(5) ?
C17A H17A . 1.0000 ?
C18A H18A . 0.9581 ?
C18A H18B . 0.9584 ?
C18A H18C . 0.9585 ?
C19A H191 . 0.9583 ?
C19A H192 . 0.9610 ?
C19A H193 . 0.9583 ?
C20A C21A . 1.522(5) ?
C20A H20A . 0.9546 ?
C20A H20B . 0.9577 ?
C20A H20C . 0.9619 ?
C21A C22A . 1.541(5) ?
C21A H21A . 1.0000 ?
C22A C23A . 1.500(6) ?
C22A C23D . 1.521(6) ?
C22A H22A . 0.9881 ?
C22A H22B . 0.9916 ?
C22A H22C . 0.9920 ?
C22A H22D . 0.9917 ?
C23A C24A . 1.525(6) ?
C23A H23A . 0.9712 ?
C23A H23B . 0.9685 ?
C24A C25A . 1.557(8) ?
C24A H24A . 0.9735 ?
C24A H24B . 0.9701 ?
C25A C26A . 1.494(10) ?
C25A C27A . 1.502(8) ?
C25A H25A . 0.9861 ?
C26A H26A . 0.9551 ?
C26A H26B . 0.9658 ?
C26A H26C . 0.9486 ?
C27A H27A . 0.9629 ?
C27A H27B . 0.9603 ?
C27A H27C . 0.9493 ?
C23D C24D . 1.544(17) ?
C23D H23C . 0.9900 ?
C23D H23D . 0.9900 ?
C24D C25D . 1.540(17) ?
C24D H24C . 0.9900 ?
C24D H24D . 0.9900 ?
C25D C26D . 1.506(17) ?
C25D C27D . 1.511(17) ?
C25D H25D . 1.0000 ?
C26D H26D . 0.9800 ?
C26D H26E . 0.9800 ?
C26D H26F . 0.9800 ?
C27D H27D . 0.9800 ?
C27D H27E . 0.9800 ?
C27D H27F . 0.9800 ?
C28A H281 . 0.9612 ?
C28A H282 . 0.9577 ?
C28A H283 . 0.9596 ?
C29A H291 . 0.9580 ?
C29A H292 . 0.9572 ?
C29A H293 . 0.9610 ?
C30A H30A . 0.9585 ?
C30A H30B . 0.9585 ?
C30A H30C . 0.9579 ?
C1B C2B . 1.519(5) ?
C1B C10B . 1.519(5) ?
C1B H1B1 . 0.9900 ?
C1B H1B2 . 0.9900 ?
C2B C3B . 1.492(5) ?
C2B H2B1 . 0.9900 ?
C2B H2B2 . 0.9900 ?
C3B O31B . 1.463(4) ?
C3B C4B . 1.542(5) ?
C3B H3B . 1.0000 ?
O31B C32B . 1.367(5) ?
C32B O33B . 1.194(5) ?
C32B C34B . 1.502(6) ?
C34B H34D . 0.9604 ?
C34B H34E . 0.9570 ?
C34B H34F . 0.9580 ?
C4B C29B . 1.536(5) ?
C4B C28B . 1.544(5) ?
C4B C5B . 1.545(5) ?
C5B C10B . 1.334(5) ?
C5B C6B . 1.517(5) ?
C6B C7B . 1.520(5) ?
C6B H6C . 0.9900 ?
C6B H6D . 0.9900 ?
C7B O71B . 1.458(4) ?
C7B C8B . 1.527(5) ?
C7B H7B . 1.0000 ?
O71B C72B . 1.350(5) ?
C72B O73B . 1.196(5) ?
C72B C74B . 1.492(6) ?
C74B H74D . 0.9569 ?
C74B H74E . 0.9609 ?
C74B H74F . 0.9597 ?
C8B C14B . 1.550(5) ?
C8B C9B . 1.581(5) ?
C8B H8B . 1.0000 ?
C9B C19B . 1.551(5) ?
C9B C10B . 1.558(5) ?
C9B C11B . 1.573(5) ?
C11B O115 . 1.462(4) ?
C11B C12B . 1.524(5) ?
C11B H11E . 1.0000 ?
O115 C116 . 1.339(5) ?
C116 O117 . 1.208(6) ?
C116 C118 . 1.486(7) ?
C118 H11F . 0.9589 ?
C118 H11G . 0.9571 ?
C118 H11H . 0.9588 ?
C12B C13B . 1.524(5) ?
C12B H12C . 0.9900 ?
C12B H12D . 0.9900 ?
C13B C18B . 1.549(5) ?
C13B C17B . 1.560(5) ?
C13B C14B . 1.580(5) ?
C14B C30B . 1.531(5) ?
C14B C15B . 1.541(5) ?
C15B C16B . 1.549(6) ?
C15B H15C . 0.9900 ?
C15B H15D . 0.9900 ?
C16B C17B . 1.570(5) ?
C16B H16C . 0.9900 ?
C16B H16D . 0.9900 ?
C17B C21B . 1.537(6) ?
C17B H17B . 1.0000 ?
C18B H18D . 0.9577 ?
C18B H18E . 0.9588 ?
C18B H18F . 0.9584 ?
C19B H194 . 0.9581 ?
C19B H195 . 0.9611 ?
C19B H196 . 0.9584 ?
C20B C21B . 1.519(6) ?
C20B H20D . 0.9587 ?
C20B H20E . 0.9588 ?
C20B H20F . 0.9608 ?
C21B C22B . 1.533(6) ?
C21B H21B . 1.0000 ?
C22B C23B . 1.504(7) ?
C22B H22E . 0.9900 ?
C22B H22F . 0.9900 ?
C23B C24C . 1.493(10) ?
C23B C24B . 1.575(6) ?
C23B H23E . 0.9900 ?
C23B H23F . 0.9900 ?
C23B H23G . 0.9900 ?
C23B H23H . 0.9900 ?
C24B C25B . 1.578(12) ?
C24B H24E . 0.9900 ?
C24B H24F . 0.9900 ?
C25B C27B . 1.550(16) ?
C25B C26B . 1.589(15) ?
C25B H25B . 1.0000 ?
C26B H26G . 0.9607 ?
C26B H26H . 0.9579 ?
C26B H26I . 0.9582 ?
C27B H27G . 0.9586 ?
C27B H27H . 0.9593 ?
C27B H27I . 0.9605 ?
C24C C25C . 1.554(15) ?
C24C H24G . 0.9900 ?
C24C H24H . 0.9900 ?
C25C C26C . 1.529(14) ?
C25C C27C . 1.551(15) ?
C25C H25C . 1.0000 ?
C26C H26J . 0.9605 ?
C26C H26K . 0.9578 ?
C26C H26L . 0.9600 ?
C27C H27J . 0.9591 ?
C27C H27K . 0.9574 ?
C27C H27L . 0.9608 ?
C28B H284 . 0.9575 ?
C28B H285 . 0.9599 ?
C28B H286 . 0.9610 ?
C29B H294 . 0.9579 ?
C29B H295 . 0.9575 ?
C29B H296 . 0.9610 ?
C30B H30D . 0.9586 ?
C30B H30E . 0.9589 ?
C30B H30F . 0.9576 ?
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 H2A2 O117 1_455 0.99 2.58 3.512(6) 156.3
C21A H21A O73A 4_467 1.00 2.55 3.298(5) 131.9
C29A H292 O73B . 0.96 2.49 3.437(5) 171.4
C2B H2B2 O113 1_655 0.99 2.66 3.482(6) 140.2
C34B H34F O117 3_746 0.96 2.40 3.354(5) 175.1
C74B H74F O33A 4_577 0.96 2.62 3.577(6) 171.7
C21B H21B O73B 4_577 1.00 2.54 3.308(5) 133.1
C29B H295 O73A . 0.96 2.53 3.469(5) 167.2
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 . . . . -42.5(5) ?
C1A C2A C3A O31A . . . . -176.9(3) ?
C1A C2A C3A C4A . . . . 62.4(4) ?
C2A C3A O31A C32A . . . . 118.9(4) ?
C4A C3A O31A C32A . . . . -118.1(4) ?
C3A O31A C32A O33A . . . . 0.7(6) ?
C3A O31A C32A C34A . . . . -178.6(3) ?
O31A C3A C4A C28A . . . . -49.3(4) ?
C2A C3A C4A C28A . . . . 71.0(4) ?
O31A C3A C4A C29A . . . . 69.2(4) ?
C2A C3A C4A C29A . . . . -170.5(3) ?
O31A C3A C4A C5A . . . . -170.4(3) ?
C2A C3A C4A C5A . . . . -50.0(4) ?
C28A C4A C5A C10A . . . . -102.3(4) ?
C29A C4A C5A C10A . . . . 138.4(4) ?
C3A C4A C5A C10A . . . . 20.2(5) ?
C28A C4A C5A C6A . . . . 76.3(4) ?
C29A C4A C5A C6A . . . . -43.0(4) ?
C3A C4A C5A C6A . . . . -161.3(3) ?
C10A C5A C6A C7A . . . . 9.8(5) ?
C4A C5A C6A C7A . . . . -168.8(3) ?
C5A C6A C7A O71A . . . . -159.7(3) ?
C5A C6A C7A C8A . . . . -35.7(5) ?
C6A C7A O71A C72A . . . . -150.4(3) ?
C8A C7A O71A C72A . . . . 82.4(4) ?
C7A O71A C72A O73A . . . . 2.0(5) ?
C7A O71A C72A C74A . . . . -177.8(3) ?
O71A C7A C8A C14A . . . . 45.4(4) ?
C6A C7A C8A C14A . . . . -75.2(4) ?
O71A C7A C8A C9A . . . . 175.7(3) ?
C6A C7A C8A C9A . . . . 55.1(4) ?
C7A C8A C9A C10A . . . . -50.0(4) ?
C14A C8A C9A C10A . . . . 82.2(4) ?
C7A C8A C9A C19A . . . . 65.8(4) ?
C14A C8A C9A C19A . . . . -161.9(3) ?
C7A C8A C9A C11A . . . . -175.3(3) ?
C14A C8A C9A C11A . . . . -43.1(4) ?
C6A C5A C10A C1A . . . . 178.6(3) ?
C4A C5A C10A C1A . . . . -2.9(6) ?
C6A C5A C10A C9A . . . . -7.8(6) ?
C4A C5A C10A C9A . . . . 170.7(3) ?
C2A C1A C10A C5A . . . . 14.1(5) ?
C2A C1A C10A C9A . . . . -159.8(3) ?
C19A C9A C10A C5A . . . . -89.2(4) ?
C8A C9A C10A C5A . . . . 29.4(5) ?
C11A C9A C10A C5A . . . . 155.1(3) ?
C19A C9A C10A C1A . . . . 84.6(4) ?
C8A C9A C10A C1A . . . . -156.7(3) ?
C11A C9A C10A C1A . . . . -31.0(4) ?
C10A C9A C11A O111 . . . . 148.2(3) ?
C19A C9A C11A O111 . . . . 34.6(4) ?
C8A C9A C11A O111 . . . . -85.2(3) ?
C10A C9A C11A C12A . . . . -91.6(4) ?
C19A C9A C11A C12A . . . . 154.8(3) ?
C8A C9A C11A C12A . . . . 35.0(4) ?
C12A C11A O111 C112 . . . . 116.9(3) ?
C9A C11A O111 C112 . . . . -116.2(4) ?
C11A O111 C112 O113 . . . . 3.5(6) ?
C11A O111 C112 C114 . . . . -178.8(3) ?
O111 C11A C12A C13A . . . . 76.8(4) ?
C9A C11A C12A C13A . . . . -44.7(4) ?
C11A C12A C13A C18A . . . . -65.9(4) ?
C11A C12A C13A C17A . . . . 171.6(3) ?
C11A C12A C13A C14A . . . . 57.7(4) ?
C7A C8A C14A C15A . . . . -61.8(5) ?
C9A C8A C14A C15A . . . . 171.7(3) ?
C7A C8A C14A C30A . . . . 61.5(4) ?
C9A C8A C14A C30A . . . . -65.1(4) ?
C7A C8A C14A C13A . . . . -174.5(3) ?
C9A C8A C14A C13A . . . . 58.9(4) ?
C12A C13A C14A C15A . . . . 172.3(3) ?
C18A C13A C14A C15A . . . . -65.4(4) ?
C17A C13A C14A C15A . . . . 47.9(3) ?
C12A C13A C14A C8A . . . . -64.4(4) ?
C18A C13A C14A C8A . . . . 57.9(4) ?
C17A C13A C14A C8A . . . . 171.3(3) ?
C12A C13A C14A C30A . . . . 60.2(4) ?
C18A C13A C14A C30A . . . . -177.6(3) ?
C17A C13A C14A C30A . . . . -64.2(4) ?
C8A C14A C15A C16A . . . . -155.4(3) ?
C30A C14A C15A C16A . . . . 78.2(4) ?
C13A C14A C15A C16A . . . . -38.1(4) ?
C14A C15A C16A C17A . . . . 14.4(4) ?
C15A C16A C17A C21A . . . . 144.5(3) ?
C15A C16A C17A C13A . . . . 15.6(4) ?
C12A C13A C17A C16A . . . . -156.2(3) ?
C18A C13A C17A C16A . . . . 79.1(3) ?
C14A C13A C17A C16A . . . . -39.0(3) ?
C12A C13A C17A C21A . . . . 78.9(4) ?
C18A C13A C17A C21A . . . . -45.8(4) ?
C14A C13A C17A C21A . . . . -163.9(3) ?
C16A C17A C21A C20A . . . . -180.0(3) ?
C13A C17A C21A C20A . . . . -59.9(4) ?
C16A C17A C21A C22A . . . . 55.4(4) ?
C13A C17A C21A C22A . . . . 175.5(3) ?
C20A C21A C22A C23A . . . . -60.2(5) ?
C17A C21A C22A C23A . . . . 66.0(5) ?
C20A C21A C22A C23D . . . . 67.0(12) ?
C17A C21A C22A C23D . . . . -166.8(11) ?
C23D C22A C23A C24A . . . . 36.7(9) ?
C21A C22A C23A C24A . . . . 177.0(5) ?
C22A C23A C24A C25A . . . . 177.0(5) ?
C23A C24A C25A C26A . . . . 69.6(7) ?
C23A C24A C25A C27A . . . . -169.7(7) ?
C23A C22A C23D C24D . . . . -48.1(17) ?
C21A C22A C23D C24D . . . . 178.4(12) ?
C22A C23D C24D C25D . . . . -173.2(15) ?
C23D C24D C25D C26D . . . . 78(2) ?
C23D C24D C25D C27D . . . . -161.2(18) ?
C10B C1B C2B C3B . . . . -45.6(5) ?
C1B C2B C3B O31B . . . . -174.0(3) ?
C1B C2B C3B C4B . . . . 65.9(4) ?
C2B C3B O31B C32B . . . . 129.6(4) ?
C4B C3B O31B C32B . . . . -108.0(4) ?
C3B O31B C32B O33B . . . . -2.0(6) ?
C3B O31B C32B C34B . . . . 177.6(3) ?
O31B C3B C4B C29B . . . . 68.4(4) ?
C2B C3B C4B C29B . . . . -171.1(3) ?
O31B C3B C4B C28B . . . . -50.6(4) ?
C2B C3B C4B C28B . . . . 69.9(4) ?
O31B C3B C4B C5B . . . . -170.2(3) ?
C2B C3B C4B C5B . . . . -49.8(4) ?
C29B C4B C5B C10B . . . . 135.3(4) ?
C3B C4B C5B C10B . . . . 15.7(5) ?
C28B C4B C5B C10B . . . . -105.5(4) ?
C29B C4B C5B C6B . . . . -44.0(4) ?
C3B C4B C5B C6B . . . . -163.6(3) ?
C28B C4B C5B C6B . . . . 75.2(4) ?
C10B C5B C6B C7B . . . . 10.6(6) ?
C4B C5B C6B C7B . . . . -170.1(3) ?
C5B C6B C7B O71B . . . . -161.7(3) ?
C5B C6B C7B C8B . . . . -37.2(5) ?
C6B C7B O71B C72B . . . . -149.1(3) ?
C8B C7B O71B C72B . . . . 83.9(4) ?
C7B O71B C72B O73B . . . . 0.2(6) ?
C7B O71B C72B C74B . . . . 179.6(3) ?
O71B C7B C8B C14B . . . . 45.8(4) ?
C6B C7B C8B C14B . . . . -75.2(4) ?
O71B C7B C8B C9B . . . . 176.8(3) ?
C6B C7B C8B C9B . . . . 55.8(4) ?
C7B C8B C9B C19B . . . . 67.5(4) ?
C14B C8B C9B C19B . . . . -159.5(3) ?
C7B C8B C9B C10B . . . . -48.5(4) ?
C14B C8B C9B C10B . . . . 84.6(4) ?
C7B C8B C9B C11B . . . . -174.3(3) ?
C14B C8B C9B C11B . . . . -41.2(4) ?
C6B C5B C10B C1B . . . . -179.0(3) ?
C4B C5B C10B C1B . . . . 1.8(6) ?
C6B C5B C10B C9B . . . . -6.5(6) ?
C4B C5B C10B C9B . . . . 174.3(3) ?
C2B C1B C10B C5B . . . . 13.3(5) ?
C2B C1B C10B C9B . . . . -159.6(3) ?
C19B C9B C10B C5B . . . . -91.4(4) ?
C11B C9B C10B C5B . . . . 152.4(3) ?
C8B C9B C10B C5B . . . . 26.6(5) ?
C19B C9B C10B C1B . . . . 81.5(4) ?
C11B C9B C10B C1B . . . . -34.7(4) ?
C8B C9B C10B C1B . . . . -160.5(3) ?
C19B C9B C11B O115 . . . . 32.3(4) ?
C10B C9B C11B O115 . . . . 147.1(3) ?
C8B C9B C11B O115 . . . . -86.6(3) ?
C19B C9B C11B C12B . . . . 154.2(3) ?
C10B C9B C11B C12B . . . . -91.1(4) ?
C8B C9B C11B C12B . . . . 35.2(4) ?
C12B C11B O115 C116 . . . . 119.9(3) ?
C9B C11B O115 C116 . . . . -111.9(4) ?
C11B O115 C116 O117 . . . . 5.0(6) ?
C11B O115 C116 C118 . . . . -176.3(4) ?
O115 C11B C12B C13B . . . . 76.7(4) ?
C9B C11B C12B C13B . . . . -46.5(5) ?
C11B C12B C13B C18B . . . . -63.6(4) ?
C11B C12B C13B C17B . . . . 174.0(3) ?
C11B C12B C13B C14B . . . . 59.6(4) ?
C7B C8B C14B C30B . . . . 60.4(4) ?
C9B C8B C14B C30B . . . . -67.4(4) ?
C7B C8B C14B C15B . . . . -62.2(5) ?
C9B C8B C14B C15B . . . . 169.9(3) ?
C7B C8B C14B C13B . . . . -174.9(3) ?
C9B C8B C14B C13B . . . . 57.3(4) ?
C12B C13B C14B C30B . . . . 60.1(4) ?
C18B C13B C14B C30B . . . . -177.8(3) ?
C17B C13B C14B C30B . . . . -63.9(4) ?
C12B C13B C14B C15B . . . . 172.3(3) ?
C18B C13B C14B C15B . . . . -65.6(3) ?
C17B C13B C14B C15B . . . . 48.3(3) ?
C12B C13B C14B C8B . . . . -64.9(4) ?
C18B C13B C14B C8B . . . . 57.2(4) ?
C17B C13B C14B C8B . . . . 171.1(3) ?
C30B C14B C15B C16B . . . . 78.2(4) ?
C8B C14B C15B C16B . . . . -155.9(3) ?
C13B C14B C15B C16B . . . . -38.5(4) ?
C14B C15B C16B C17B . . . . 15.3(4) ?
C12B C13B C17B C21B . . . . 80.1(4) ?
C18B C13B C17B C21B . . . . -44.5(4) ?
C14B C13B C17B C21B . . . . -162.8(3) ?
C12B C13B C17B C16B . . . . -155.5(3) ?
C18B C13B C17B C16B . . . . 79.9(3) ?
C14B C13B C17B C16B . . . . -38.4(4) ?
C15B C16B C17B C21B . . . . 143.3(3) ?
C15B C16B C17B C13B . . . . 14.7(4) ?
C13B C17B C21B C20B . . . . -62.1(4) ?
C16B C17B C21B C20B . . . . 178.8(3) ?
C13B C17B C21B C22B . . . . 172.1(4) ?
C16B C17B C21B C22B . . . . 53.0(5) ?
C20B C21B C22B C23B . . . . -68.7(5) ?
C17B C21B C22B C23B . . . . 58.5(6) ?
C21B C22B C23B C24C . . . . 150.1(8) ?
C21B C22B C23B C24B . . . . -173.7(6) ?
C24C C23B C24B C25B . . . . -59.1(10) ?
C22B C23B C24B C25B . . . . 172.0(8) ?
C23B C24B C25B C27B . . . . 56.6(14) ?
C23B C24B C25B C26B . . . . -67.9(13) ?
C22B C23B C24C C25C . . . . 174.1(9) ?
C24B C23B C24C C25C . . . . 107.2(15) ?
C23B C24C C25C C26C . . . . 170.3(10) ?
C23B C24C C25C C27C . . . . -67.3(15) ?
