#------------------------------------------------------------------------------
#$Date: 2022-05-16 08:31:14 +0300 (Mon, 16 May 2022) $
#$Revision: 275434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/16/1561642.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561642
loop_
_publ_author_name
'Wang, Ru-Bing'
'Ma, Shuanggang'
'Jamieson, Cooper S.'
'Gao, Rong-Mei'
'Liu, Yunbao'
'Li, Yong'
'Wang, Xiaojing'
'Li, Yuhuan'
'Houk, Kendall N.'
'Qu, Jing'
'Yu, Shi-shan'
_publ_section_title
;
 Library construction of stereochemically diverse isomers of
 spirooliganin: their total synthesis and antiviral activity
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01277K
_journal_year                    2021
_chemical_formula_sum            'C21 H30 O3'
_chemical_formula_weight         430.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-13 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                104.1660(10)
_cell_angle_beta                 110.4030(10)
_cell_angle_gamma                98.9820(10)
_cell_formula_units_Z            8
_cell_length_a                   14.59220(10)
_cell_length_b                   15.50560(10)
_cell_length_c                   17.95990(10)
_cell_measurement_temperature    100(2)
_cell_volume                     3560.15(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.295
_diffrn_reflns_theta_min         3.352
_exptl_absorpt_coefficient_mu    0.634
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         14257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²+1.5231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13073
_reflns_number_total             14257
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01277k2.cif
_cod_data_source_block           fgh-y-6
_cod_depositor_comments
;

2022-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C84 H120 O12'
_cod_original_formula_weight         1321.79
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3560.14(5)
_cod_database_code               1561642
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.945
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O -0.05110(7) 0.77268(6) 0.29931(5) 0.02466(19) Uani 1 1 d . . . . .
O2A O 0.19266(6) 0.69518(5) 0.50761(5) 0.01718(16) Uani 1 1 d . . . . .
O3A O 0.03423(7) 0.33566(6) 0.45808(5) 0.02221(18) Uani 1 1 d . . . . .
C1A C 0.01171(9) 0.79148(8) 0.37158(7) 0.0171(2) Uani 1 1 d . . . . .
C2A C 0.03218(9) 0.88346(8) 0.43626(7) 0.0213(2) Uani 1 1 d . . . . .
H2AA H -0.0295 0.9060 0.4214 0.026 Uiso 1 1 calc R U . . .
H2AB H 0.0871 0.9288 0.4350 0.026 Uiso 1 1 calc R U . . .
C3A C 0.06262(9) 0.87776(8) 0.52458(7) 0.0205(2) Uani 1 1 d . . . . .
H3AA H 0.0039 0.8407 0.5286 0.025 Uiso 1 1 calc R U . . .
H3AB H 0.0824 0.9405 0.5651 0.025 Uiso 1 1 calc R U . . .
C4A C 0.15076(9) 0.83406(7) 0.54726(7) 0.0173(2) Uani 1 1 d . . . . .
H4AA H 0.2141 0.8790 0.5584 0.021 Uiso 1 1 calc R U . . .
H4AB H 0.1590 0.8187 0.5992 0.021 Uiso 1 1 calc R U . . .
C5A C 0.13382(8) 0.74834(7) 0.47822(7) 0.0150(2) Uani 1 1 d . . . . .
C6A C 0.07116(8) 0.72830(7) 0.39677(7) 0.0155(2) Uani 1 1 d . . . . .
C7A C 0.06428(9) 0.64325(8) 0.33091(7) 0.0182(2) Uani 1 1 d . . . . .
H7AA H 0.0565 0.6572 0.2785 0.022 Uiso 1 1 calc R U . . .
H7AB H 0.0039 0.5940 0.3187 0.022 Uiso 1 1 calc R U . . .
C8A C 0.15992(9) 0.60952(7) 0.36112(7) 0.0169(2) Uani 1 1 d . . . . .
H8A H 0.2171 0.6546 0.3614 0.020 Uiso 1 1 calc R U . . .
C9A C 0.14967(9) 0.51454(8) 0.30273(7) 0.0180(2) Uani 1 1 d . . . . .
H9AA H 0.2166 0.5009 0.3200 0.022 Uiso 1 1 calc R U . . .
H9AB H 0.1299 0.5169 0.2448 0.022 Uiso 1 1 calc R U . . .
C10A C 0.07154(8) 0.43564(7) 0.30273(6) 0.0141(2) Uani 1 1 d . . . . .
H10A H 0.0043 0.4497 0.2820 0.017 Uiso 1 1 calc R U . . .
C11A C 0.06105(9) 0.34074(8) 0.24098(7) 0.0167(2) Uani 1 1 d . . . . .
C12A C -0.00951(9) 0.26143(8) 0.24920(7) 0.0195(2) Uani 1 1 d . . . . .
H12A H -0.0271 0.2058 0.2005 0.023 Uiso 1 1 calc R U . . .
H12B H 0.0294 0.2475 0.3002 0.023 Uiso 1 1 calc R U . . .
C13A C -0.10833(9) 0.27748(8) 0.25433(7) 0.0214(2) Uani 1 1 d . . . . .
H13A H -0.1524 0.2178 0.2468 0.026 Uiso 1 1 calc R U . . .
H13B H -0.1439 0.2990 0.2073 0.026 Uiso 1 1 calc R U . . .
C14A C -0.09426(8) 0.34863(8) 0.33792(7) 0.0182(2) Uani 1 1 d . . . . .
H14A H -0.1084 0.4061 0.3279 0.022 Uiso 1 1 calc R U . . .
H14B H -0.1425 0.3233 0.3596 0.022 Uiso 1 1 calc R U . . .
C15A C 0.01327(8) 0.36946(7) 0.40181(7) 0.0155(2) Uani 1 1 d . . . . .
C16A C 0.09552(8) 0.43523(7) 0.39342(6) 0.0138(2) Uani 1 1 d . . . . .
H16A H 0.1603 0.4172 0.4144 0.017 Uiso 1 1 calc R U . . .
C17A C 0.10837(8) 0.53167(7) 0.45297(7) 0.0146(2) Uani 1 1 d . . . . .
H17A H 0.0425 0.5473 0.4364 0.018 Uiso 1 1 calc R U . . .
H17B H 0.1286 0.5297 0.5110 0.018 Uiso 1 1 calc R U . . .
C18A C 0.18813(8) 0.60684(7) 0.45082(7) 0.0157(2) Uani 1 1 d . . . . .
C19A C 0.29490(9) 0.59718(8) 0.49034(8) 0.0221(2) Uani 1 1 d . . . . .
H19A H 0.3430 0.6454 0.4859 0.033 Uiso 1 1 calc R U . . .
H19B H 0.2985 0.5364 0.4610 0.033 Uiso 1 1 calc R U . . .
H19C H 0.3121 0.6035 0.5496 0.033 Uiso 1 1 calc R U . . .
C20A C 0.01569(10) 0.34223(9) 0.15037(7) 0.0237(3) Uani 1 1 d . . . . .
H20A H -0.0484 0.3594 0.1396 0.036 Uiso 1 1 calc R U . . .
H20B H 0.0033 0.2809 0.1113 0.036 Uiso 1 1 calc R U . . .
H20C H 0.0633 0.3874 0.1423 0.036 Uiso 1 1 calc R U . . .
C21A C 0.16353(9) 0.31736(8) 0.25781(8) 0.0229(2) Uani 1 1 d . . . . .
H21A H 0.2078 0.3615 0.2459 0.034 Uiso 1 1 calc R U . . .
H21B H 0.1525 0.2548 0.2215 0.034 Uiso 1 1 calc R U . . .
H21C H 0.1956 0.3209 0.3167 0.034 Uiso 1 1 calc R U . . .
O1B O 0.44500(8) -0.03304(6) 0.63220(6) 0.0310(2) Uani 1 1 d . . . . .
O2B O 0.25544(6) 0.05601(5) 0.40602(5) 0.01852(17) Uani 1 1 d . . . . .
O3B O 0.38203(7) 0.41026(6) 0.47063(5) 0.02633(19) Uani 1 1 d . . . . .
C1B C 0.40354(9) -0.04707(8) 0.55645(8) 0.0205(2) Uani 1 1 d . . . . .
C2B C 0.41736(10) -0.12406(9) 0.49469(8) 0.0259(3) Uani 1 1 d . . . . .
H2BA H 0.4202 -0.1773 0.5158 0.031 Uiso 1 1 calc R U . . .
H2BB H 0.4831 -0.1030 0.4914 0.031 Uiso 1 1 calc R U . . .
C3B C 0.33345(10) -0.15537(8) 0.40723(8) 0.0257(3) Uani 1 1 d . . . . .
H3BA H 0.2697 -0.1873 0.4080 0.031 Uiso 1 1 calc R U . . .
H3BB H 0.3513 -0.1996 0.3681 0.031 Uiso 1 1 calc R U . . .
C4B C 0.31755(9) -0.07372(8) 0.37658(7) 0.0215(2) Uani 1 1 d . . . . .
H4BA H 0.3762 -0.0493 0.3650 0.026 Uiso 1 1 calc R U . . .
H4BB H 0.2560 -0.0940 0.3236 0.026 Uiso 1 1 calc R U . . .
C5B C 0.30606(8) 0.00096(7) 0.44110(7) 0.0167(2) Uani 1 1 d . . . . .
C6B C 0.34249(8) 0.01211(7) 0.52412(7) 0.0168(2) Uani 1 1 d . . . . .
C7B C 0.32768(9) 0.08828(8) 0.58507(7) 0.0194(2) Uani 1 1 d . . . . .
H7BA H 0.3912 0.1387 0.6151 0.023 Uiso 1 1 calc R U . . .
H7BB H 0.3125 0.0646 0.6271 0.023 Uiso 1 1 calc R U . . .
C8B C 0.24076(9) 0.12655(8) 0.54053(7) 0.0169(2) Uani 1 1 d . . . . .
H8B H 0.1755 0.0808 0.5255 0.020 Uiso 1 1 calc R U . . .
C9B C 0.24201(9) 0.21810(8) 0.59935(7) 0.0177(2) Uani 1 1 d . . . . .
H9BA H 0.2445 0.2091 0.6527 0.021 Uiso 1 1 calc R U . . .
H9BB H 0.1779 0.2341 0.5731 0.021 Uiso 1 1 calc R U . . .
C10B C 0.33205(8) 0.29982(7) 0.61927(7) 0.0149(2) Uani 1 1 d . . . . .
H10B H 0.3958 0.2815 0.6442 0.018 Uiso 1 1 calc R U . . .
C11B C 0.33659(9) 0.38956(8) 0.68517(7) 0.0187(2) Uani 1 1 d . . . . .
C12B C 0.44547(9) 0.45511(8) 0.72857(7) 0.0237(3) Uani 1 1 d . . . . .
H12C H 0.4466 0.5065 0.7745 0.028 Uiso 1 1 calc R U . . .
H12D H 0.4916 0.4206 0.7551 0.028 Uiso 1 1 calc R U . . .
C13B C 0.49093(10) 0.49751(9) 0.67696(8) 0.0263(3) Uani 1 1 d . . . . .
H13C H 0.5583 0.5402 0.7153 0.032 Uiso 1 1 calc R U . . .
H13D H 0.4473 0.5347 0.6521 0.032 Uiso 1 1 calc R U . . .
C14B C 0.50360(9) 0.42838(8) 0.60591(8) 0.0230(2) Uani 1 1 d . . . . .
H14C H 0.5526 0.4605 0.5884 0.028 Uiso 1 1 calc R U . . .
H14D H 0.5303 0.3797 0.6261 0.028 Uiso 1 1 calc R U . . .
C15B C 0.40294(9) 0.38566(8) 0.53264(7) 0.0183(2) Uani 1 1 d . . . . .
C16B C 0.32505(8) 0.30954(7) 0.53421(7) 0.0151(2) Uani 1 1 d . . . . .
H16B H 0.2567 0.3184 0.5054 0.018 Uiso 1 1 calc R U . . .
C17B C 0.33141(8) 0.21925(7) 0.47841(7) 0.0156(2) Uani 1 1 d . . . . .
H17C H 0.3307 0.2273 0.4252 0.019 Uiso 1 1 calc R U . . .
H17D H 0.3961 0.2057 0.5075 0.019 Uiso 1 1 calc R U . . .
C18B C 0.24323(8) 0.13845(7) 0.45906(7) 0.0157(2) Uani 1 1 d . . . . .
C19B C 0.14317(9) 0.14730(8) 0.40071(7) 0.0204(2) Uani 1 1 d . . . . .
H19D H 0.1484 0.1526 0.3490 0.031 Uiso 1 1 calc R U . . .
H19E H 0.1277 0.2024 0.4285 0.031 Uiso 1 1 calc R U . . .
H19F H 0.0889 0.0926 0.3871 0.031 Uiso 1 1 calc R U . . .
C20B C 0.31545(10) 0.36463(9) 0.75665(8) 0.0256(3) Uani 1 1 d . . . . .
H20D H 0.2437 0.3323 0.7359 0.038 Uiso 1 1 calc R U . . .
H20E H 0.3318 0.4212 0.8032 0.038 Uiso 1 1 calc R U . . .
H20F H 0.3574 0.3246 0.7763 0.038 Uiso 1 1 calc R U . . .
C21B C 0.25951(10) 0.43969(9) 0.64641(8) 0.0264(3) Uani 1 1 d . . . . .
H21D H 0.2758 0.4605 0.6041 0.040 Uiso 1 1 calc R U . . .
H21E H 0.2622 0.4931 0.6904 0.040 Uiso 1 1 calc R U . . .
H21F H 0.1912 0.3975 0.6199 0.040 Uiso 1 1 calc R U . . .
O1C O 0.56252(7) 0.26514(6) 0.72668(6) 0.0269(2) Uani 1 1 d . . . . .
O2C O 0.76685(6) 0.20740(5) 0.96893(5) 0.01877(17) Uani 1 1 d . . . . .
O3C O 0.78146(6) -0.13860(6) 0.87287(5) 0.02324(18) Uani 1 1 d . . . . .
C1C C 0.64161(9) 0.28555(8) 0.78949(7) 0.0190(2) Uani 1 1 d . . . . .
C2C C 0.72407(10) 0.37198(9) 0.81258(8) 0.0232(2) Uani 1 1 d . . . . .
H2CA H 0.7108 0.4248 0.8472 0.028 Uiso 1 1 calc R U . . .
H2CB H 0.7218 0.3847 0.7607 0.028 Uiso 1 1 calc R U . . .
C3C C 0.82974(9) 0.36397(9) 0.86098(8) 0.0238(3) Uani 1 1 d . . . . .
H3CA H 0.8800 0.4240 0.8798 0.029 Uiso 1 1 calc R U . . .
H3CB H 0.8479 0.3176 0.8238 0.029 Uiso 1 1 calc R U . . .
C4C C 0.83252(9) 0.33532(8) 0.93708(7) 0.0193(2) Uani 1 1 d . . . . .
H4CA H 0.8974 0.3202 0.9624 0.023 Uiso 1 1 calc R U . . .
H4CB H 0.8289 0.3874 0.9797 0.023 Uiso 1 1 calc R U . . .
C5C C 0.74597(9) 0.25322(7) 0.91278(7) 0.0164(2) Uani 1 1 d . . . . .
C6C C 0.65734(9) 0.22910(8) 0.84481(7) 0.0172(2) Uani 1 1 d . . . . .
C7C C 0.57234(9) 0.14790(8) 0.82620(7) 0.0201(2) Uani 1 1 d . . . . .
H7CA H 0.5683 0.0967 0.7787 0.024 Uiso 1 1 calc R U . . .
H7CB H 0.5075 0.1652 0.8090 0.024 Uiso 1 1 calc R U . . .
C8C C 0.58673(9) 0.11456(8) 0.90243(7) 0.0179(2) Uani 1 1 d . . . . .
H8C H 0.5659 0.1570 0.9414 0.021 Uiso 1 1 calc R U . . .
C9C C 0.51811(9) 0.01647(8) 0.87580(7) 0.0187(2) Uani 1 1 d . . . . .
H9CA H 0.4473 0.0154 0.8430 0.022 Uiso 1 1 calc R U . . .
H9CB H 0.5202 0.0015 0.9268 0.022 Uiso 1 1 calc R U . . .
C10C C 0.54905(8) -0.05850(7) 0.82282(7) 0.0150(2) Uani 1 1 d . . . . .
H10C H 0.5461 -0.0416 0.7719 0.018 Uiso 1 1 calc R U . . .
C11C C 0.47570(9) -0.15725(8) 0.79123(7) 0.0198(2) Uani 1 1 d . . . . .
C12C C 0.47655(10) -0.21719(9) 0.70809(8) 0.0270(3) Uani 1 1 d . . . . .
H12E H 0.4243 -0.2763 0.6879 0.032 Uiso 1 1 calc R U . . .
H12F H 0.4543 -0.1855 0.6660 0.032 Uiso 1 1 calc R U . . .
C13C C 0.57382(10) -0.24002(9) 0.70781(8) 0.0274(3) Uani 1 1 d . . . . .
H13E H 0.5604 -0.2781 0.6502 0.033 Uiso 1 1 calc R U . . .
H13F H 0.5931 -0.2778 0.7450 0.033 Uiso 1 1 calc R U . . .
C14C C 0.66457(9) -0.15561(8) 0.73649(7) 0.0210(2) Uani 1 1 d . . . . .
H14E H 0.7166 -0.1742 0.7173 0.025 Uiso 1 1 calc R U . . .
H14F H 0.6418 -0.1081 0.7120 0.025 Uiso 1 1 calc R U . . .
C15C C 0.70839(8) -0.11747(7) 0.83062(7) 0.0160(2) Uani 1 1 d . . . . .
C16C C 0.66069(8) -0.05279(7) 0.87353(7) 0.0139(2) Uani 1 1 d . . . . .
H16C H 0.6653 -0.0660 0.9263 0.017 Uiso 1 1 calc R U . . .
C17C C 0.72962(8) 0.04482(7) 0.89846(7) 0.0150(2) Uani 1 1 d . . . . .
H17E H 0.8006 0.0464 0.9313 0.018 Uiso 1 1 calc R U . . .
H17F H 0.7267 0.0593 0.8471 0.018 Uiso 1 1 calc R U . . .
C18C C 0.69727(9) 0.11770(7) 0.95054(7) 0.0162(2) Uani 1 1 d . . . . .
C19C C 0.71854(10) 0.11055(8) 1.03769(7) 0.0223(2) Uani 1 1 d . . . . .
H19G H 0.7912 0.1179 1.0673 0.033 Uiso 1 1 calc R U . . .
H19H H 0.6803 0.0500 1.0327 0.033 Uiso 1 1 calc R U . . .
H19I H 0.6978 0.1591 1.0692 0.033 Uiso 1 1 calc R U . . .
C20C C 0.36541(10) -0.15159(10) 0.76625(9) 0.0322(3) Uani 1 1 d . . . . .
H20G H 0.3563 -0.1193 0.8163 0.048 Uiso 1 1 calc R U . . .
H20H H 0.3197 -0.2140 0.7407 0.048 Uiso 1 1 calc R U . . .
H20I H 0.3498 -0.1179 0.7258 0.048 Uiso 1 1 calc R U . . .
C21C C 0.50045(11) -0.20621(9) 0.85708(8) 0.0299(3) Uani 1 1 d . . . . .
H21G H 0.5696 -0.2130 0.8712 0.045 Uiso 1 1 calc R U . . .
H21H H 0.4524 -0.2673 0.8346 0.045 Uiso 1 1 calc R U . . .
H21I H 0.4953 -0.1697 0.9077 0.045 Uiso 1 1 calc R U . . .
O1D O 0.15448(6) 0.52692(6) 0.80687(5) 0.02448(19) Uani 1 1 d . . . . .
O2D O 0.34252(6) 0.45119(5) 1.04363(5) 0.01890(17) Uani 1 1 d . . . . .
O3D O 0.33941(7) 0.10271(6) 0.92536(6) 0.0276(2) Uani 1 1 d . . . . .
C1D C 0.23046(9) 0.54386(8) 0.87117(7) 0.0172(2) Uani 1 1 d . . . . .
C2D C 0.31428(9) 0.63137(8) 0.90145(8) 0.0218(2) Uani 1 1 d . . . . .
H2DA H 0.2978 0.6821 0.9357 0.026 Uiso 1 1 calc R U . . .
H2DB H 0.3169 0.6478 0.8522 0.026 Uiso 1 1 calc R U . . .
C3D C 0.41830(9) 0.62345(8) 0.95339(8) 0.0213(2) Uani 1 1 d . . . . .
H3DA H 0.4674 0.6851 0.9783 0.026 Uiso 1 1 calc R U . . .
H3DB H 0.4417 0.5824 0.9164 0.026 Uiso 1 1 calc R U . . .
C4D C 0.41543(9) 0.58507(8) 1.02325(7) 0.0189(2) Uani 1 1 d . . . . .
H4DA H 0.4791 0.5675 1.0474 0.023 Uiso 1 1 calc R U . . .
H4DB H 0.4111 0.6336 1.0684 0.023 Uiso 1 1 calc R U . . .
C5D C 0.32673(8) 0.50237(7) 0.99172(7) 0.0158(2) Uani 1 1 d . . . . .
C6D C 0.24090(8) 0.48288(7) 0.92225(7) 0.0152(2) Uani 1 1 d . . . . .
C7D C 0.15322(8) 0.40116(8) 0.89713(7) 0.0168(2) Uani 1 1 d . . . . .
H7DA H 0.1531 0.3509 0.8508 0.020 Uiso 1 1 calc R U . . .
H7DB H 0.0889 0.4187 0.8764 0.020 Uiso 1 1 calc R U . . .
C8D C 0.15988(8) 0.36657(8) 0.97136(7) 0.0162(2) Uani 1 1 d . . . . .
H8D H 0.1405 0.4110 1.0100 0.019 Uiso 1 1 calc R U . . .
C9D C 0.08628(8) 0.27103(8) 0.94344(7) 0.0175(2) Uani 1 1 d . . . . .
H9DA H 0.0172 0.2734 0.9097 0.021 Uiso 1 1 calc R U . . .
H9DB H 0.0848 0.2570 0.9940 0.021 Uiso 1 1 calc R U . . .
C10D C 0.11327(8) 0.19186(7) 0.89144(7) 0.0147(2) Uani 1 1 d . . . . .
H10D H 0.1097 0.2057 0.8391 0.018 Uiso 1 1 calc R U . . .
C11D C 0.03491(9) 0.09688(8) 0.86356(7) 0.0187(2) Uani 1 1 d . . . . .
C12D C 0.07273(10) 0.01683(8) 0.82548(8) 0.0258(3) Uani 1 1 d . . . . .
H12G H 0.1266 0.0071 0.8720 0.031 Uiso 1 1 calc R U . . .
H12H H 0.0158 -0.0398 0.7995 0.031 Uiso 1 1 calc R U . . .
C13D C 0.11425(11) 0.02702(9) 0.75996(8) 0.0295(3) Uani 1 1 d . . . . .
H13G H 0.0637 0.0434 0.7161 0.035 Uiso 1 1 calc R U . . .
H13H H 0.1221 -0.0335 0.7328 0.035 Uiso 1 1 calc R U . . .
C14D C 0.21708(10) 0.10016(9) 0.79463(7) 0.0240(3) Uani 1 1 d . . . . .
H14G H 0.2625 0.0746 0.7706 0.029 Uiso 1 1 calc R U . . .
H14H H 0.2060 0.1551 0.7777 0.029 Uiso 1 1 calc R U . . .
C15D C 0.26648(9) 0.12800(8) 0.88922(7) 0.0187(2) Uani 1 1 d . . . . .
C16D C 0.22373(8) 0.19171(7) 0.93942(7) 0.0145(2) Uani 1 1 d . . . . .
H16D H 0.2283 0.1737 0.9901 0.017 Uiso 1 1 calc R U . . .
C17D C 0.29726(8) 0.28848(8) 0.96850(7) 0.0156(2) Uani 1 1 d . . . . .
H17G H 0.3667 0.2868 1.0021 0.019 Uiso 1 1 calc R U . . .
H17H H 0.2982 0.3043 0.9186 0.019 Uiso 1 1 calc R U . . .
C18D C 0.26750(8) 0.36328(7) 1.02096(7) 0.0160(2) Uani 1 1 d . . . . .
C19D C 0.28256(10) 0.35326(8) 1.10622(7) 0.0221(2) Uani 1 1 d . . . . .
H19J H 0.3542 0.3578 1.1375 0.033 Uiso 1 1 calc R U . . .
H19K H 0.2408 0.2931 1.0985 0.033 Uiso 1 1 calc R U . . .
H19L H 0.2624 0.4024 1.1376 0.033 Uiso 1 1 calc R U . . .
C20D C -0.06646(9) 0.09647(9) 0.79786(8) 0.0264(3) Uani 1 1 d . . . . .
H20J H -0.0942 0.1434 0.8234 0.040 Uiso 1 1 calc R U . . .
H20K H -0.1143 0.0356 0.7776 0.040 Uiso 1 1 calc R U . . .
H20L H -0.0556 0.1102 0.7507 0.040 Uiso 1 1 calc R U . . .
C21D C 0.01507(10) 0.07663(9) 0.93732(8) 0.0281(3) Uani 1 1 d . . . . .
H21J H 0.0797 0.0824 0.9825 0.042 Uiso 1 1 calc R U . . .
H21K H -0.0284 0.0138 0.9181 0.042 Uiso 1 1 calc R U . . .
H21L H -0.0187 0.1208 0.9582 0.042 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5A O2A C18A 120.26(8) . . ?
O1A C1A C6A 121.60(10) . . ?
O1A C1A C2A 120.27(10) . . ?
C6A C1A C2A 118.09(10) . . ?
C1A C2A C3A 112.53(9) . . ?
C1A C2A H2AA 109.1 . . ?
C3A C2A H2AA 109.1 . . ?
C1A C2A H2AB 109.1 . . ?
C3A C2A H2AB 109.1 . . ?
H2AA C2A H2AB 107.8 . . ?
C2A C3A C4A 111.26(9) . . ?
C2A C3A H3AA 109.4 . . ?
C4A C3A H3AA 109.4 . . ?
C2A C3A H3AB 109.4 . . ?
C4A C3A H3AB 109.4 . . ?
H3AA C3A H3AB 108.0 . . ?
C5A C4A C3A 111.51(9) . . ?
C5A C4A H4AA 109.3 . . ?
C3A C4A H4AA 109.3 . . ?
C5A C4A H4AB 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108.0 . . ?
O2A C5A C6A 124.29(10) . . ?
O2A C5A C4A 110.72(9) . . ?
C6A C5A C4A 124.94(10) . . ?
C5A C6A C1A 119.74(10) . . ?
C5A C6A C7A 121.04(10) . . ?
C1A C6A C7A 119.19(10) . . ?
C6A C7A C8A 110.43(9) . . ?
C6A C7A H7AA 109.6 . . ?
C8A C7A H7AA 109.6 . . ?
C6A C7A H7AB 109.6 . . ?
C8A C7A H7AB 109.6 . . ?
H7AA C7A H7AB 108.1 . . ?
C18A C8A C7A 111.56(9) . . ?
C18A C8A C9A 109.70(9) . . ?
C7A C8A C9A 112.49(9) . . ?
C18A C8A H8A 107.6 . . ?
C7A C8A H8A 107.6 . . ?
C9A C8A H8A 107.6 . . ?
C8A C9A C10A 113.77(9) . . ?
C8A C9A H9AA 108.8 . . ?
C10A C9A H9AA 108.8 . . ?
C8A C9A H9AB 108.8 . . ?
C10A C9A H9AB 108.8 . . ?
H9AA C9A H9AB 107.7 . . ?
C9A C10A C16A 109.96(9) . . ?
C9A C10A C11A 112.34(9) . . ?
C16A C10A C11A 113.59(9) . . ?
C9A C10A H10A 106.8 . . ?
C16A C10A H10A 106.8 . . ?
C11A C10A H10A 106.8 . . ?
C20A C11A C21A 108.79(9) . . ?
C20A C11A C12A 108.43(9) . . ?
C21A C11A C12A 106.72(9) . . ?
C20A C11A C10A 109.46(9) . . ?
C21A C11A C10A 112.27(9) . . ?
C12A C11A C10A 111.05(9) . . ?
C13A C12A C11A 117.17(9) . . ?
C13A C12A H12A 108.0 . . ?
C11A C12A H12A 108.0 . . ?
C13A C12A H12B 108.0 . . ?
C11A C12A H12B 108.0 . . ?
H12A C12A H12B 107.2 . . ?
C12A C13A C14A 114.56(9) . . ?
C12A C13A H13A 108.6 . . ?
C14A C13A H13A 108.6 . . ?
C12A C13A H13B 108.6 . . ?
C14A C13A H13B 108.6 . . ?
H13A C13A H13B 107.6 . . ?
C15A C14A C13A 109.60(9) . . ?
C15A C14A H14A 109.8 . . ?
C13A C14A H14A 109.8 . . ?
C15A C14A H14B 109.8 . . ?
C13A C14A H14B 109.8 . . ?
H14A C14A H14B 108.2 . . ?
O3A C15A C14A 121.97(10) . . ?
O3A C15A C16A 120.73(10) . . ?
C14A C15A C16A 117.30(9) . . ?
C15A C16A C10A 113.98(9) . . ?
C15A C16A C17A 105.45(8) . . ?
C10A C16A C17A 111.69(8) . . ?
C15A C16A H16A 108.5 . . ?
C10A C16A H16A 108.5 . . ?
C17A C16A H16A 108.5 . . ?
C18A C17A C16A 112.06(9) . . ?
C18A C17A H17A 109.2 . . ?
C16A C17A H17A 109.2 . . ?
C18A C17A H17B 109.2 . . ?
C16A C17A H17B 109.2 . . ?
H17A C17A H17B 107.9 . . ?
O2A C18A C19A 102.43(8) . . ?
O2A C18A C8A 111.17(8) . . ?
C19A C18A C8A 112.78(10) . . ?
O2A C18A C17A 107.64(8) . . ?
C19A C18A C17A 112.34(9) . . ?
C8A C18A C17A 110.14(9) . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C11A C20A H20A 109.5 . . ?
C11A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C11A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C11A C21A H21A 109.5 . . ?
C11A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C11A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C5B O2B C18B 120.30(8) . . ?
O1B C1B C6B 120.77(11) . . ?
O1B C1B C2B 120.72(11) . . ?
C6B C1B C2B 118.48(10) . . ?
C1B C2B C3B 113.35(10) . . ?
C1B C2B H2BA 108.9 . . ?
C3B C2B H2BA 108.9 . . ?
C1B C2B H2BB 108.9 . . ?
C3B C2B H2BB 108.9 . . ?
H2BA C2B H2BB 107.7 . . ?
C2B C3B C4B 110.80(10) . . ?
C2B C3B H3BA 109.5 . . ?
C4B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
C4B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 108.1 . . ?
C5B C4B C3B 110.58(10) . . ?
C5B C4B H4BA 109.5 . . ?
C3B C4B H4BA 109.5 . . ?
C5B C4B H4BB 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 108.1 . . ?
O2B C5B C6B 124.12(10) . . ?
O2B C5B C4B 111.41(9) . . ?
C6B C5B C4B 124.47(10) . . ?
C5B C6B C1B 119.53(10) . . ?
C5B C6B C7B 121.55(10) . . ?
C1B C6B C7B 118.79(10) . . ?
C6B C7B C8B 111.61(9) . . ?
C6B C7B H7BA 109.3 . . ?
C8B C7B H7BA 109.3 . . ?
C6B C7B H7BB 109.3 . . ?
C8B C7B H7BB 109.3 . . ?
H7BA C7B H7BB 108.0 . . ?
C18B C8B C7B 111.95(9) . . ?
C18B C8B C9B 110.73(9) . . ?
C7B C8B C9B 111.04(9) . . ?
C18B C8B H8B 107.6 . . ?
C7B C8B H8B 107.6 . . ?
C9B C8B H8B 107.6 . . ?
C8B C9B C10B 113.96(9) . . ?
C8B C9B H9BA 108.8 . . ?
C10B C9B H9BA 108.8 . . ?
C8B C9B H9BB 108.8 . . ?
C10B C9B H9BB 108.8 . . ?
H9BA C9B H9BB 107.7 . . ?
C16B C10B C9B 106.39(8) . . ?
C16B C10B C11B 115.28(9) . . ?
C9B C10B C11B 112.74(9) . . ?
C16B C10B H10B 107.4 . . ?
C9B C10B H10B 107.4 . . ?
C11B C10B H10B 107.4 . . ?
C21B C11B C20B 108.77(10) . . ?
C21B C11B C12B 110.63(10) . . ?
C20B C11B C12B 104.78(9) . . ?
C21B C11B C10B 112.34(9) . . ?
C20B C11B C10B 109.48(9) . . ?
C12B C11B C10B 110.54(9) . . ?
C13B C12B C11B 119.63(10) . . ?
C13B C12B H12C 107.4 . . ?
C11B C12B H12C 107.4 . . ?
C13B C12B H12D 107.4 . . ?
C11B C12B H12D 107.4 . . ?
H12C C12B H12D 106.9 . . ?
C12B C13B C14B 115.51(10) . . ?
C12B C13B H13C 108.4 . . ?
C14B C13B H13C 108.4 . . ?
C12B C13B H13D 108.4 . . ?
C14B C13B H13D 108.4 . . ?
H13C C13B H13D 107.5 . . ?
C15B C14B C13B 109.49(10) . . ?
C15B C14B H14C 109.8 . . ?
C13B C14B H14C 109.8 . . ?
C15B C14B H14D 109.8 . . ?
C13B C14B H14D 109.8 . . ?
H14C C14B H14D 108.2 . . ?
O3B C15B C14B 121.26(11) . . ?
O3B C15B C16B 118.59(10) . . ?
C14B C15B C16B 120.14(10) . . ?
C15B C16B C10B 119.25(9) . . ?
C15B C16B C17B 105.05(9) . . ?
C10B C16B C17B 109.96(9) . . ?
C15B C16B H16B 107.3 . . ?
C10B C16B H16B 107.3 . . ?
C17B C16B H16B 107.3 . . ?
C18B C17B C16B 111.30(9) . . ?
C18B C17B H17C 109.4 . . ?
C16B C17B H17C 109.4 . . ?
C18B C17B H17D 109.4 . . ?
C16B C17B H17D 109.4 . . ?
H17C C17B H17D 108.0 . . ?
O2B C18B C19B 101.54(8) . . ?
O2B C18B C17B 107.53(8) . . ?
C19B C18B C17B 111.70(9) . . ?
O2B C18B C8B 112.29(9) . . ?
C19B C18B C8B 113.05(9) . . ?
C17B C18B C8B 110.34(9) . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C11B C20B H20D 109.5 . . ?
C11B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C11B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C11B C21B H21D 109.5 . . ?
C11B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C11B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C5C O2C C18C 119.43(8) . . ?
O1C C1C C6C 121.20(11) . . ?
O1C C1C C2C 120.28(10) . . ?
C6C C1C C2C 118.49(10) . . ?
C1C C2C C3C 112.67(10) . . ?
C1C C2C H2CA 109.1 . . ?
C3C C2C H2CA 109.1 . . ?
C1C C2C H2CB 109.1 . . ?
C3C C2C H2CB 109.1 . . ?
H2CA C2C H2CB 107.8 . . ?
C2C C3C C4C 110.16(10) . . ?
C2C C3C H3CA 109.6 . . ?
C4C C3C H3CA 109.6 . . ?
C2C C3C H3CB 109.6 . . ?
C4C C3C H3CB 109.6 . . ?
H3CA C3C H3CB 108.1 . . ?
C5C C4C C3C 111.12(10) . . ?
C5C C4C H4CA 109.4 . . ?
C3C C4C H4CA 109.4 . . ?
C5C C4C H4CB 109.4 . . ?
C3C C4C H4CB 109.4 . . ?
H4CA C4C H4CB 108.0 . . ?
O2C C5C C6C 124.05(10) . . ?
O2C C5C C4C 111.13(9) . . ?
C6C C5C C4C 124.81(10) . . ?
C5C C6C C1C 119.43(11) . . ?
C5C C6C C7C 121.86(10) . . ?
C1C C6C C7C 118.66(10) . . ?
C6C C7C C8C 112.14(9) . . ?
C6C C7C H7CA 109.2 . . ?
C8C C7C H7CA 109.2 . . ?
C6C C7C H7CB 109.2 . . ?
C8C C7C H7CB 109.2 . . ?
H7CA C7C H7CB 107.9 . . ?
C18C C8C C7C 112.13(9) . . ?
C18C C8C C9C 110.20(9) . . ?
C7C C8C C9C 111.05(9) . . ?
C18C C8C H8C 107.8 . . ?
C7C C8C H8C 107.8 . . ?
C9C C8C H8C 107.8 . . ?
C8C C9C C10C 113.50(9) . . ?
C8C C9C H9CA 108.9 . . ?
C10C C9C H9CA 108.9 . . ?
C8C C9C H9CB 108.9 . . ?
C10C C9C H9CB 108.9 . . ?
H9CA C9C H9CB 107.7 . . ?
C16C C10C C9C 107.93(9) . . ?
C16C C10C C11C 113.88(9) . . ?
C9C C10C C11C 113.56(9) . . ?
C16C C10C H10C 107.0 . . ?
C9C C10C H10C 107.0 . . ?
C11C C10C H10C 107.0 . . ?
C21C C11C C20C 108.98(10) . . ?
C21C C11C C12C 110.33(10) . . ?
C20C C11C C12C 103.80(10) . . ?
C21C C11C C10C 112.50(9) . . ?
C20C C11C C10C 110.22(10) . . ?
C12C C11C C10C 110.65(9) . . ?
C13C C12C C11C 119.63(10) . . ?
C13C C12C H12E 107.4 . . ?
C11C C12C H12E 107.4 . . ?
C13C C12C H12F 107.4 . . ?
C11C C12C H12F 107.4 . . ?
H12E C12C H12F 106.9 . . ?
C12C C13C C14C 115.02(10) . . ?
C12C C13C H13E 108.5 . . ?
C14C C13C H13E 108.5 . . ?
C12C C13C H13F 108.5 . . ?
C14C C13C H13F 108.5 . . ?
H13E C13C H13F 107.5 . . ?
C15C C14C C13C 108.27(9) . . ?
C15C C14C H14E 110.0 . . ?
C13C C14C H14E 110.0 . . ?
C15C C14C H14F 110.0 . . ?
C13C C14C H14F 110.0 . . ?
H14E C14C H14F 108.4 . . ?
O3C C15C C14C 120.64(10) . . ?
O3C C15C C16C 119.68(10) . . ?
C14C C15C C16C 119.67(9) . . ?
C15C C16C C10C 116.60(9) . . ?
C15C C16C C17C 105.19(8) . . ?
C10C C16C C17C 111.24(9) . . ?
C15C C16C H16C 107.8 . . ?
C10C C16C H16C 107.8 . . ?
C17C C16C H16C 107.8 . . ?
C18C C17C C16C 111.50(9) . . ?
C18C C17C H17E 109.3 . . ?
C16C C17C H17E 109.3 . . ?
C18C C17C H17F 109.3 . . ?
C16C C17C H17F 109.3 . . ?
H17E C17C H17F 108.0 . . ?
O2C C18C C19C 102.50(8) . . ?
O2C C18C C17C 106.47(9) . . ?
C19C C18C C17C 112.20(9) . . ?
O2C C18C C8C 111.97(9) . . ?
C19C C18C C8C 112.90(10) . . ?
C17C C18C C8C 110.40(9) . . ?
C18C C19C H19G 109.5 . . ?
C18C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C18C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C11C C20C H20G 109.5 . . ?
C11C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C11C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C11C C21C H21G 109.5 . . ?
C11C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C11C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C5D O2D C18D 119.63(8) . . ?
O1D C1D C6D 121.34(11) . . ?
O1D C1D C2D 120.28(10) . . ?
C6D C1D C2D 118.34(10) . . ?
C1D C2D C3D 113.55(10) . . ?
C1D C2D H2DA 108.9 . . ?
C3D C2D H2DA 108.9 . . ?
C1D C2D H2DB 108.9 . . ?
C3D C2D H2DB 108.9 . . ?
H2DA C2D H2DB 107.7 . . ?
C2D C3D C4D 111.31(10) . . ?
C2D C3D H3DA 109.4 . . ?
C4D C3D H3DA 109.4 . . ?
C2D C3D H3DB 109.4 . . ?
C4D C3D H3DB 109.4 . . ?
H3DA C3D H3DB 108.0 . . ?
C5D C4D C3D 111.71(9) . . ?
C5D C4D H4DA 109.3 . . ?
C3D C4D H4DA 109.3 . . ?
C5D C4D H4DB 109.3 . . ?
C3D C4D H4DB 109.3 . . ?
H4DA C4D H4DB 107.9 . . ?
O2D C5D C6D 124.11(10) . . ?
O2D C5D C4D 110.99(9) . . ?
C6D C5D C4D 124.87(10) . . ?
C5D C6D C1D 119.85(10) . . ?
C5D C6D C7D 121.69(10) . . ?
C1D C6D C7D 118.42(10) . . ?
C6D C7D C8D 111.12(9) . . ?
C6D C7D H7DA 109.4 . . ?
C8D C7D H7DA 109.4 . . ?
C6D C7D H7DB 109.4 . . ?
C8D C7D H7DB 109.4 . . ?
H7DA C7D H7DB 108.0 . . ?
C18D C8D C7D 111.88(9) . . ?
C18D C8D C9D 109.35(9) . . ?
C7D C8D C9D 112.12(9) . . ?
C18D C8D H8D 107.8 . . ?
C7D C8D H8D 107.8 . . ?
C9D C8D H8D 107.8 . . ?
C8D C9D C10D 114.38(9) . . ?
C8D C9D H9DA 108.7 . . ?
C10D C9D H9DA 108.7 . . ?
C8D C9D H9DB 108.7 . . ?
C10D C9D H9DB 108.7 . . ?
H9DA C9D H9DB 107.6 . . ?
C16D C10D C9D 109.84(9) . . ?
C16D C10D C11D 113.65(9) . . ?
C9D C10D C11D 112.08(9) . . ?
C16D C10D H10D 107.0 . . ?
C9D C10D H10D 107.0 . . ?
C11D C10D H10D 107.0 . . ?
C20D C11D C12D 109.06(10) . . ?
C20D C11D C21D 107.96(10) . . ?
C12D C11D C21D 106.61(10) . . ?
C20D C11D C10D 109.37(9) . . ?
C12D C11D C10D 111.18(9) . . ?
C21D C11D C10D 112.54(9) . . ?
C13D C12D C11D 117.48(10) . . ?
C13D C12D H12G 107.9 . . ?
C11D C12D H12G 107.9 . . ?
C13D C12D H12H 107.9 . . ?
C11D C12D H12H 107.9 . . ?
H12G C12D H12H 107.2 . . ?
C12D C13D C14D 114.95(10) . . ?
C12D C13D H13G 108.5 . . ?
C14D C13D H13G 108.5 . . ?
C12D C13D H13H 108.5 . . ?
C14D C13D H13H 108.5 . . ?
H13G C13D H13H 107.5 . . ?
C15D C14D C13D 110.46(10) . . ?
C15D C14D H14G 109.6 . . ?
C13D C14D H14G 109.6 . . ?
C15D C14D H14H 109.6 . . ?
C13D C14D H14H 109.6 . . ?
H14G C14D H14H 108.1 . . ?
O3D C15D C14D 122.00(11) . . ?
O3D C15D C16D 120.14(10) . . ?
C14D C15D C16D 117.84(10) . . ?
C15D C16D C10D 115.36(9) . . ?
C15D C16D C17D 104.31(9) . . ?
C10D C16D C17D 111.31(9) . . ?
C15D C16D H16D 108.5 . . ?
C10D C16D H16D 108.5 . . ?
C17D C16D H16D 108.5 . . ?
C18D C17D C16D 112.55(9) . . ?
C18D C17D H17G 109.1 . . ?
C16D C17D H17G 109.1 . . ?
C18D C17D H17H 109.1 . . ?
C16D C17D H17H 109.1 . . ?
H17G C17D H17H 107.8 . . ?
O2D C18D C19D 102.33(8) . . ?
O2D C18D C17D 106.94(9) . . ?
C19D C18D C17D 112.23(9) . . ?
O2D C18D C8D 111.67(9) . . ?
C19D C18D C8D 112.89(10) . . ?
C17D C18D C8D 110.38(9) . . ?
C18D C19D H19J 109.5 . . ?
C18D C19D H19K 109.5 . . ?
H19J C19D H19K 109.5 . . ?
C18D C19D H19L 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?
C11D C20D H20J 109.5 . . ?
C11D C20D H20K 109.5 . . ?
H20J C20D H20K 109.5 . . ?
C11D C20D H20L 109.5 . . ?
H20J C20D H20L 109.5 . . ?
H20K C20D H20L 109.5 . . ?
C11D C21D H21J 109.5 . . ?
C11D C21D H21K 109.5 . . ?
H21J C21D H21K 109.5 . . ?
C11D C21D H21L 109.5 . . ?
H21J C21D H21L 109.5 . . ?
H21K C21D H21L 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C1A 1.2296(14) . ?
O2A C5A 1.3466(13) . ?
O2A C18A 1.4703(12) . ?
O3A C15A 1.2178(14) . ?
C1A C6A 1.4580(15) . ?
C1A C2A 1.5123(16) . ?
C2A C3A 1.5201(16) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.5234(16) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.4975(15) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.3522(16) . ?
C6A C7A 1.5035(15) . ?
C7A C8A 1.5345(16) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C18A 1.5304(15) . ?
C8A C9A 1.5352(15) . ?
C8A H8A 1.0000 . ?
C9A C10A 1.5365(15) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C16A 1.5440(14) . ?
C10A C11A 1.5592(14) . ?
C10A H10A 1.0000 . ?
C11A C20A 1.5359(15) . ?
C11A C21A 1.5385(16) . ?
C11A C12A 1.5472(16) . ?
C12A C13A 1.5308(17) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.5546(16) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.5126(15) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.5240(15) . ?
C16A C17A 1.5508(14) . ?
C16A H16A 1.0000 . ?
C17A C18A 1.5311(15) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.5190(15) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
O1B C1B 1.2265(15) . ?
O2B C5B 1.3442(14) . ?
O2B C18B 1.4719(12) . ?
O3B C15B 1.2191(14) . ?
C1B C6B 1.4588(16) . ?
C1B C2B 1.5097(17) . ?
C2B C3B 1.5174(19) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.5177(17) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.5004(15) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.3521(16) . ?
C6B C7B 1.5005(15) . ?
C7B C8B 1.5365(16) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C18B 1.5308(15) . ?
C8B C9B 1.5413(15) . ?
C8B H8B 1.0000 . ?
C9B C10B 1.5462(15) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C16B 1.5413(14) . ?
C10B C11B 1.5658(14) . ?
C10B H10B 1.0000 . ?
C11B C21B 1.5316(16) . ?
C11B C20B 1.5409(16) . ?
C11B C12B 1.5523(17) . ?
C12B C13B 1.5240(18) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.5389(17) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.4999(16) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.5183(15) . ?
C16B C17B 1.5464(14) . ?
C16B H16B 1.0000 . ?
C17B C18B 1.5225(15) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.5215(15) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
O1C C1C 1.2281(15) . ?
O2C C5C 1.3486(13) . ?
O2C C18C 1.4748(13) . ?
O3C C15C 1.2193(14) . ?
C1C C6C 1.4613(16) . ?
C1C C2C 1.5141(17) . ?
C2C C3C 1.5254(17) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.5267(16) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C C5C 1.4992(16) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C C6C 1.3519(16) . ?
C6C C7C 1.5009(16) . ?
C7C C8C 1.5380(16) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C C18C 1.5277(16) . ?
C8C C9C 1.5425(16) . ?
C8C H8C 1.0000 . ?
C9C C10C 1.5436(15) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C10C C16C 1.5401(14) . ?
C10C C11C 1.5658(15) . ?
C10C H10C 1.0000 . ?
C11C C21C 1.5274(17) . ?
C11C C20C 1.5359(17) . ?
C11C C12C 1.5591(17) . ?
C12C C13C 1.517(2) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.5444(17) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C C15C 1.5018(15) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C C16C 1.5159(15) . ?
C16C C17C 1.5432(14) . ?
C16C H16C 1.0000 . ?
C17C C18C 1.5271(15) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.5216(15) . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
O1D C1D 1.2248(14) . ?
O2D C5D 1.3497(13) . ?
O2D C18D 1.4744(13) . ?
O3D C15D 1.2170(15) . ?
C1D C6D 1.4596(15) . ?
C1D C2D 1.5132(16) . ?
C2D C3D 1.5219(16) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.5247(16) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D C5D 1.5018(15) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C5D C6D 1.3508(16) . ?
C6D C7D 1.5026(15) . ?
C7D C8D 1.5332(15) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D C18D 1.5278(15) . ?
C8D C9D 1.5373(15) . ?
C8D H8D 1.0000 . ?
C9D C10D 1.5430(15) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C10D C16D 1.5409(15) . ?
C10D C11D 1.5624(15) . ?
C10D H10D 1.0000 . ?
C11D C20D 1.5352(16) . ?
C11D C12D 1.5409(17) . ?
C11D C21D 1.5427(16) . ?
C12D C13D 1.5280(19) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C14D 1.5482(19) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14D C15D 1.5107(16) . ?
C14D H14G 0.9900 . ?
C14D H14H 0.9900 . ?
C15D C16D 1.5253(15) . ?
C16D C17D 1.5485(15) . ?
C16D H16D 1.0000 . ?
C17D C18D 1.5261(15) . ?
C17D H17G 0.9900 . ?
C17D H17H 0.9900 . ?
C18D C19D 1.5197(15) . ?
C19D H19J 0.9800 . ?
C19D H19K 0.9800 . ?
C19D H19L 0.9800 . ?
C20D H20J 0.9800 . ?
C20D H20K 0.9800 . ?
C20D H20L 0.9800 . ?
C21D H21J 0.9800 . ?
C21D H21K 0.9800 . ?
C21D H21L 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A C3A 149.05(11) . . . . ?
C6A C1A C2A C3A -33.29(14) . . . . ?
C1A C2A C3A C4A 52.88(13) . . . . ?
C2A C3A C4A C5A -46.64(13) . . . . ?
C18A O2A C5A C6A -2.85(16) . . . . ?
C18A O2A C5A C4A 179.54(9) . . . . ?
C3A C4A C5A O2A -160.14(9) . . . . ?
C3A C4A C5A C6A 22.26(15) . . . . ?
O2A C5A C6A C1A -179.19(10) . . . . ?
C4A C5A C6A C1A -1.91(17) . . . . ?
O2A C5A C6A C7A -1.31(17) . . . . ?
C4A C5A C6A C7A 175.97(10) . . . . ?
O1A C1A C6A C5A -174.98(11) . . . . ?
C2A C1A C6A C5A 7.40(16) . . . . ?
O1A C1A C6A C7A 7.10(16) . . . . ?
C2A C1A C6A C7A -170.52(10) . . . . ?
C5A C6A C7A C8A -21.60(15) . . . . ?
C1A C6A C7A C8A 156.29(10) . . . . ?
C6A C7A C8A C18A 46.94(12) . . . . ?
C6A C7A C8A C9A 170.70(9) . . . . ?
C18A C8A C9A C10A 57.29(12) . . . . ?
C7A C8A C9A C10A -67.50(12) . . . . ?
C8A C9A C10A C16A -54.00(12) . . . . ?
C8A C9A C10A C11A 178.45(9) . . . . ?
C9A C10A C11A C20A -66.25(12) . . . . ?
C16A C10A C11A C20A 168.15(9) . . . . ?
C9A C10A C11A C21A 54.67(12) . . . . ?
C16A C10A C11A C21A -70.93(12) . . . . ?
C9A C10A C11A C12A 174.06(9) . . . . ?
C16A C10A C11A C12A 48.46(12) . . . . ?
C20A C11A C12A C13A -75.93(12) . . . . ?
C21A C11A C12A C13A 167.04(10) . . . . ?
C10A C11A C12A C13A 44.38(13) . . . . ?
C11A C12A C13A C14A -70.62(13) . . . . ?
C12A C13A C14A C15A -12.33(14) . . . . ?
C13A C14A C15A O3A -102.09(12) . . . . ?
C13A C14A C15A C16A 78.07(12) . . . . ?
O3A C15A C16A C10A 152.37(10) . . . . ?
C14A C15A C16A C10A -27.79(13) . . . . ?
O3A C15A C16A C17A -84.77(12) . . . . ?
C14A C15A C16A C17A 95.07(10) . . . . ?
C9A C10A C16A C15A 170.85(9) . . . . ?
C11A C10A C16A C15A -62.30(12) . . . . ?
C9A C10A C16A C17A 51.46(11) . . . . ?
C11A C10A C16A C17A 178.32(9) . . . . ?
C15A C16A C17A C18A -179.08(9) . . . . ?
C10A C16A C17A C18A -54.76(12) . . . . ?
C5A O2A C18A C19A 150.24(9) . . . . ?
C5A O2A C18A C8A 29.54(13) . . . . ?
C5A O2A C18A C17A -91.17(11) . . . . ?
C7A C8A C18A O2A -51.30(12) . . . . ?
C9A C8A C18A O2A -176.62(9) . . . . ?
C7A C8A C18A C19A -165.69(9) . . . . ?
C9A C8A C18A C19A 68.98(12) . . . . ?
C7A C8A C18A C17A 67.93(11) . . . . ?
C9A C8A C18A C17A -57.40(12) . . . . ?
C16A C17A C18A O2A 178.76(8) . . . . ?
C16A C17A C18A C19A -69.23(12) . . . . ?
C16A C17A C18A C8A 57.40(11) . . . . ?
O1B C1B C2B C3B 157.99(12) . . . . ?
C6B C1B C2B C3B -23.99(15) . . . . ?
C1B C2B C3B C4B 51.60(14) . . . . ?
C2B C3B C4B C5B -50.51(13) . . . . ?
C18B O2B C5B C6B 4.71(16) . . . . ?
C18B O2B C5B C4B -174.85(9) . . . . ?
C3B C4B C5B O2B -156.58(10) . . . . ?
C3B C4B C5B C6B 23.87(16) . . . . ?
O2B C5B C6B C1B -175.00(10) . . . . ?
C4B C5B C6B C1B 4.51(17) . . . . ?
O2B C5B C6B C7B 0.79(17) . . . . ?
C4B C5B C6B C7B -179.71(10) . . . . ?
O1B C1B C6B C5B 173.40(11) . . . . ?
C2B C1B C6B C5B -4.61(16) . . . . ?
O1B C1B C6B C7B -2.50(17) . . . . ?
C2B C1B C6B C7B 179.49(10) . . . . ?
C5B C6B C7B C8B 19.15(15) . . . . ?
C1B C6B C7B C8B -165.04(10) . . . . ?
C6B C7B C8B C18B -42.57(13) . . . . ?
C6B C7B C8B C9B -166.89(9) . . . . ?
C18B C8B C9B C10B -55.14(12) . . . . ?
C7B C8B C9B C10B 69.87(12) . . . . ?
C8B C9B C10B C16B 57.70(12) . . . . ?
C8B C9B C10B C11B -175.00(9) . . . . ?
C16B C10B C11B C21B 44.43(13) . . . . ?
C9B C10B C11B C21B -78.01(12) . . . . ?
C16B C10B C11B C20B 165.38(10) . . . . ?
C9B C10B C11B C20B 42.94(12) . . . . ?
C16B C10B C11B C12B -79.69(12) . . . . ?
C9B C10B C11B C12B 157.88(9) . . . . ?
C21B C11B C12B C13B -60.40(14) . . . . ?
C20B C11B C12B C13B -177.46(11) . . . . ?
C10B C11B C12B C13B 64.68(14) . . . . ?
C11B C12B C13B C14B -61.86(15) . . . . ?
C12B C13B C14B C15B 77.89(13) . . . . ?
C13B C14B C15B O3B 102.69(13) . . . . ?
C13B C14B C15B C16B -77.97(13) . . . . ?
O3B C15B C16B C10B -159.17(10) . . . . ?
C14B C15B C16B C10B 21.48(15) . . . . ?
O3B C15B C16B C17B 77.08(12) . . . . ?
C14B C15B C16B C17B -102.28(11) . . . . ?
C9B C10B C16B C15B 179.08(9) . . . . ?
C11B C10B C16B C15B 53.31(13) . . . . ?
C9B C10B C16B C17B -59.59(11) . . . . ?
C11B C10B C16B C17B 174.64(9) . . . . ?
C15B C16B C17B C18B -168.37(9) . . . . ?
C10B C16B C17B C18B 62.14(11) . . . . ?
C5B O2B C18B C19B -150.73(10) . . . . ?
C5B O2B C18B C17B 91.87(11) . . . . ?
C5B O2B C18B C8B -29.68(13) . . . . ?
C16B C17B C18B O2B 180.00(8) . . . . ?
C16B C17B C18B C19B 69.42(11) . . . . ?
C16B C17B C18B C8B -57.23(11) . . . . ?
C7B C8B C18B O2B 48.10(12) . . . . ?
C9B C8B C18B O2B 172.60(9) . . . . ?
C7B C8B C18B C19B 162.27(9) . . . . ?
C9B C8B C18B C19B -73.23(12) . . . . ?
C7B C8B C18B C17B -71.84(11) . . . . ?
C9B C8B C18B C17B 52.66(12) . . . . ?
O1C C1C C2C C3C -151.66(11) . . . . ?
C6C C1C C2C C3C 30.09(15) . . . . ?
C1C C2C C3C C4C -53.38(14) . . . . ?
C2C C3C C4C C5C 49.68(13) . . . . ?
C18C O2C C5C C6C 9.74(16) . . . . ?
C18C O2C C5C C4C -171.83(9) . . . . ?
C3C C4C C5C O2C 157.27(9) . . . . ?
C3C C4C C5C C6C -24.32(15) . . . . ?
O2C C5C C6C C1C 178.03(10) . . . . ?
C4C C5C C6C C1C -0.19(17) . . . . ?
O2C C5C C6C C7C 0.62(17) . . . . ?
C4C C5C C6C C7C -177.59(10) . . . . ?
O1C C1C C6C C5C 179.16(11) . . . . ?
C2C C1C C6C C5C -2.61(16) . . . . ?
O1C C1C C6C C7C -3.35(17) . . . . ?
C2C C1C C6C C7C 174.88(10) . . . . ?
C5C C6C C7C C8C 15.29(15) . . . . ?
C1C C6C C7C C8C -162.13(10) . . . . ?
C6C C7C C8C C18C -39.52(13) . . . . ?
C6C C7C C8C C9C -163.30(9) . . . . ?
C18C C8C C9C C10C -56.52(12) . . . . ?
C7C C8C C9C C10C 68.36(12) . . . . ?
C8C C9C C10C C16C 56.19(12) . . . . ?
C8C C9C C10C C11C -176.56(9) . . . . ?
C16C C10C C11C C21C 40.64(14) . . . . ?
C9C C10C C11C C21C -83.44(12) . . . . ?
C16C C10C C11C C20C 162.49(10) . . . . ?
C9C C10C C11C C20C 38.41(13) . . . . ?
C16C C10C C11C C12C -83.27(11) . . . . ?
C9C C10C C11C C12C 152.64(10) . . . . ?
C21C C11C C12C C13C -62.27(14) . . . . ?
C20C C11C C12C C13C -178.90(11) . . . . ?
C10C C11C C12C C13C 62.88(14) . . . . ?
C11C C12C C13C C14C -58.17(15) . . . . ?
C12C C13C C14C C15C 78.34(13) . . . . ?
C13C C14C C15C O3C 96.70(13) . . . . ?
C13C C14C C15C C16C -82.72(12) . . . . ?
O3C C15C C16C C10C -156.55(10) . . . . ?
C14C C15C C16C C10C 22.87(14) . . . . ?
O3C C15C C16C C17C 79.69(12) . . . . ?
C14C C15C C16C C17C -100.89(11) . . . . ?
C9C C10C C16C C15C -176.70(9) . . . . ?
C11C C10C C16C C15C 56.23(12) . . . . ?
C9C C10C C16C C17C -56.11(11) . . . . ?
C11C C10C C16C C17C 176.82(9) . . . . ?
C15C C16C C17C C18C -174.32(9) . . . . ?
C10C C16C C17C C18C 58.57(11) . . . . ?
C5C O2C C18C C19C -156.28(9) . . . . ?
C5C O2C C18C C17C 85.74(11) . . . . ?
C5C O2C C18C C8C -35.00(13) . . . . ?
C16C C17C C18C O2C -178.90(8) . . . . ?
C16C C17C C18C C19C 69.73(12) . . . . ?
C16C C17C C18C C8C -57.15(11) . . . . ?
C7C C8C C18C O2C 49.32(12) . . . . ?
C9C C8C C18C O2C 173.58(8) . . . . ?
C7C C8C C18C C19C 164.39(9) . . . . ?
C9C C8C C18C C19C -71.35(12) . . . . ?
C7C C8C C18C C17C -69.11(12) . . . . ?
C9C C8C C18C C17C 55.15(12) . . . . ?
O1D C1D C2D C3D -152.98(11) . . . . ?
C6D C1D C2D C3D 29.54(15) . . . . ?
C1D C2D C3D C4D -50.50(14) . . . . ?
C2D C3D C4D C5D 46.27(13) . . . . ?
C18D O2D C5D C6D 6.27(16) . . . . ?
C18D O2D C5D C4D -175.75(9) . . . . ?
C3D C4D C5D O2D 159.18(9) . . . . ?
C3D C4D C5D C6D -22.86(15) . . . . ?
O2D C5D C6D C1D 178.67(10) . . . . ?
C4D C5D C6D C1D 0.97(17) . . . . ?
O2D C5D C6D C7D 0.82(17) . . . . ?
C4D C5D C6D C7D -176.88(10) . . . . ?
O1D C1D C6D C5D 178.39(11) . . . . ?
C2D C1D C6D C5D -4.16(16) . . . . ?
O1D C1D C6D C7D -3.69(16) . . . . ?
C2D C1D C6D C7D 173.76(10) . . . . ?
C5D C6D C7D C8D 18.78(14) . . . . ?
C1D C6D C7D C8D -159.10(9) . . . . ?
C6D C7D C8D C18D -43.58(12) . . . . ?
C6D C7D C8D C9D -166.87(9) . . . . ?
C18D C8D C9D C10D -56.40(12) . . . . ?
C7D C8D C9D C10D 68.30(12) . . . . ?
C8D C9D C10D C16D 53.65(12) . . . . ?
C8D C9D C10D C11D -179.01(9) . . . . ?
C16D C10D C11D C20D -165.28(10) . . . . ?
C9D C10D C11D C20D 69.45(12) . . . . ?
C16D C10D C11D C12D -44.78(12) . . . . ?
C9D C10D C11D C12D -170.05(9) . . . . ?
C16D C10D C11D C21D 74.74(12) . . . . ?
C9D C10D C11D C21D -50.53(13) . . . . ?
C20D C11D C12D C13D 73.21(13) . . . . ?
C21D C11D C12D C13D -170.46(11) . . . . ?
C10D C11D C12D C13D -47.47(14) . . . . ?
C11D C12D C13D C14D 69.88(15) . . . . ?
C12D C13D C14D C15D 14.59(15) . . . . ?
C13D C14D C15D O3D 106.28(13) . . . . ?
C13D C14D C15D C16D -75.26(13) . . . . ?
O3D C15D C16D C10D -159.21(11) . . . . ?
C14D C15D C16D C10D 22.30(14) . . . . ?
O3D C15D C16D C17D 78.39(13) . . . . ?
C14D C15D C16D C17D -100.10(11) . . . . ?
C9D C10D C16D C15D -169.82(9) . . . . ?
C11D C10D C16D C15D 63.72(12) . . . . ?
C9D C10D C16D C17D -51.24(11) . . . . ?
C11D C10D C16D C17D -177.70(9) . . . . ?
C15D C16D C17D C18D -179.73(9) . . . . ?
C10D C16D C17D C18D 55.24(12) . . . . ?
C5D O2D C18D C19D -153.31(10) . . . . ?
C5D O2D C18D C17D 88.56(11) . . . . ?
C5D O2D C18D C8D -32.29(13) . . . . ?
C16D C17D C18D O2D -179.50(8) . . . . ?
C16D C17D C18D C19D 69.05(12) . . . . ?
C16D C17D C18D C8D -57.83(11) . . . . ?
C7D C8D C18D O2D 50.65(12) . . . . ?
C9D C8D C18D O2D 175.49(8) . . . . ?
C7D C8D C18D C19D 165.32(9) . . . . ?
C9D C8D C18D C19D -69.84(11) . . . . ?
C7D C8D C18D C17D -68.17(11) . . . . ?
C9D C8D C18D C17D 56.66(11) . . . . ?
