#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/87/2228715.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_2228715
loop_
_publ_author_name
'Brzezinski, Krzysztof'
'Tomkiel, Aneta M.'
'Łotowski, Zenon'
'Morzycki, Jacek'
'Dauter, Zbigniew'
_publ_section_title
;
 Bis[3α,7α,12α-tris(4-nitrobenzoyloxy)-5β-cholan-24-yl]
 disulfide--ethyl acetate--n-hexane (4/4/1)
;
_journal_coeditor_code           GK2316
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o74
_journal_page_last               o75
_journal_paper_doi               10.1107/S1600536810050385
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C90 H100 N6 O24 S2, C4 H8 O2, 0.25C6 H14'
_chemical_formula_moiety         'C90 H100 N6 O24 S2, C4 H8 O2, 0.25(C6 H14)'
_chemical_formula_sum            'C95.5 H111.5 N6 O26 S2'
_chemical_formula_weight         1823.53
_chemical_name_systematic
;
Bis[3α,7α,12α-tris(4-nitrobenzoyloxy)-5β-cholan-24-yl] disulfide--ethyl
acetate--n-hexane (4/4/1)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.81(2)
_cell_length_b                   26.47(3)
_cell_length_c                   30.77(3)
_cell_measurement_reflns_used    88841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      0.98
_cell_volume                     18578(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'NECAT APS beamline Software'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PyMOL (DeLano, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Mar MAR315 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Si111 double crystal'
_diffrn_radiation_source         'NECAT 24ID-C synchrotron beamline APS, USA'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.59040
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            247079
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski et al., 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7732
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.775
_refine_diff_density_min         -0.814
_refine_ls_abs_structure_details 'Flack (1983), 39133 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2324
_refine_ls_number_reflns         88841
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0972P)²+2.7163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                85229
_reflns_number_total             88841
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2316.cif
_cod_data_source_block           I
_cod_original_cell_volume        1858E1(3)
_cod_database_code               2228715
_cod_database_fobs_code          2228715
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 0.39744(5) 0.71281(3) -0.00177(3) 0.01787(15) Uani d . 1 . .
H H1A1 0.3955 0.7501 -0.0030 0.021 Uiso calc R 1 . .
H H1A2 0.4162 0.7035 0.0261 0.021 Uiso calc R 1 . .
C C2A 0.43595(5) 0.69412(4) -0.03901(3) 0.01830(15) Uani d . 1 . .
H H2A1 0.4751 0.7100 -0.0372 0.022 Uiso calc R 1 . .
H H2A2 0.4410 0.6571 -0.0369 0.022 Uiso calc R 1 . .
C C3A 0.40741(5) 0.70749(4) -0.08207(3) 0.01838(15) Uani d . 1 . .
H H3A1 0.4061 0.7451 -0.0854 0.022 Uiso calc R 1 . .
C C4A 0.34601(4) 0.68614(4) -0.08545(3) 0.01773(14) Uani d . 1 . .
H H4A1 0.3480 0.6488 -0.0856 0.021 Uiso calc R 1 . .
H H4A2 0.3281 0.6971 -0.1132 0.021 Uiso calc R 1 . .
C C5A 0.30712(4) 0.70369(3) -0.04728(3) 0.01640(14) Uani d . 1 . .
H H5A1 0.3044 0.7413 -0.0493 0.020 Uiso calc R 1 . .
C C6A 0.24450(4) 0.68330(3) -0.05070(3) 0.01747(15) Uani d . 1 . .
H H6A1 0.2192 0.7027 -0.0306 0.021 Uiso calc R 1 . .
H H6A2 0.2300 0.6894 -0.0806 0.021 Uiso calc R 1 . .
C C7A 0.23812(4) 0.62715(3) -0.04043(3) 0.01474(13) Uani d . 1 . .
H H7A1 0.1955 0.6194 -0.0369 0.018 Uiso calc R 1 . .
C C8A 0.27000(4) 0.61148(3) 0.00108(3) 0.01313(12) Uani d . 1 . .
H H8A1 0.2472 0.6258 0.0260 0.016 Uiso calc R 1 . .
C C9A 0.33290(4) 0.63317(3) 0.00440(3) 0.01270(12) Uani d . 1 . .
H H9A1 0.3564 0.6177 -0.0196 0.015 Uiso calc R 1 . .
C C10A 0.33442(4) 0.69154(3) -0.00235(3) 0.01472(13) Uani d . 1 . .
C C11A 0.36152(4) 0.61738(3) 0.04743(3) 0.01518(13) Uani d . 1 . .
H H11A1 0.4032 0.6278 0.0468 0.018 Uiso calc R 1 . .
H H11A2 0.3423 0.6361 0.0713 0.018 Uiso calc R 1 . .
C C12A 0.35885(4) 0.56102(3) 0.05788(3) 0.01406(13) Uani d . 1 . .
H H12A1 0.3727 0.5556 0.0884 0.017 Uiso calc R 1 . .
C C13A 0.29681(4) 0.53960(3) 0.05343(3) 0.01330(12) Uani d . 1 . .
C C14A 0.27293(4) 0.55423(3) 0.00802(3) 0.01265(12) Uani d . 1 . .
H H14A1 0.3015 0.5408 -0.0138 0.015 Uiso calc R 1 . .
C C15A 0.21700(4) 0.52233(4) 0.00354(3) 0.01780(14) Uani d . 1 . .
H H15A1 0.2083 0.5151 -0.0274 0.021 Uiso calc R 1 . .
H H15A2 0.1830 0.5398 0.0167 0.021 Uiso calc R 1 . .
C C16A 0.23166(4) 0.47307(4) 0.02861(3) 0.01787(15) Uani d . 1 . .
H H16A1 0.2337 0.4441 0.0083 0.021 Uiso calc R 1 . .
H H16A2 0.2011 0.4660 0.0506 0.021 Uiso calc R 1 . .
C C17A 0.29197(4) 0.48127(3) 0.05105(3) 0.01390(13) Uani d . 1 . .
H H17A1 0.3228 0.4693 0.0304 0.017 Uiso calc R 1 . .
C C18A 0.25859(5) 0.56025(4) 0.09088(3) 0.01960(16) Uani d . 1 . .
H H18A1 0.2191 0.5458 0.0889 0.029 Uiso calc R 1 . .
H H18A2 0.2562 0.5971 0.0887 0.029 Uiso calc R 1 . .
H H18A3 0.2762 0.5509 0.1188 0.029 Uiso calc R 1 . .
C C19A 0.30033(5) 0.71963(3) 0.03361(3) 0.01984(16) Uani d . 1 . .
H H19A1 0.2605 0.7058 0.0357 0.030 Uiso calc R 1 . .
H H19A2 0.2983 0.7557 0.0265 0.030 Uiso calc R 1 . .
H H19A3 0.3205 0.7152 0.0615 0.030 Uiso calc R 1 . .
C C20A 0.29841(5) 0.45018(3) 0.09309(3) 0.01825(15) Uani d . 1 . .
H H20A1 0.2631 0.4571 0.1114 0.022 Uiso calc R 1 . .
C C21A 0.35233(7) 0.46314(4) 0.12051(4) 0.0269(2) Uani d . 1 . .
H H21A1 0.3543 0.4404 0.1456 0.040 Uiso calc R 1 . .
H H21A2 0.3495 0.4982 0.1306 0.040 Uiso calc R 1 . .
H H21A3 0.3878 0.4592 0.1028 0.040 Uiso calc R 1 . .
C C22A 0.29841(5) 0.39315(3) 0.08260(3) 0.01973(16) Uani d . 1 . .
H H22A1 0.2993 0.3741 0.1103 0.024 Uiso calc R 1 . .
H H22A2 0.2613 0.3847 0.0676 0.024 Uiso calc R 1 . .
C C23A 0.34964(5) 0.37558(4) 0.05427(4) 0.02173(17) Uani d . 1 . .
H H23A1 0.3431 0.3874 0.0241 0.026 Uiso calc R 1 . .
H H23A2 0.3862 0.3915 0.0650 0.026 Uiso calc R 1 . .
C C24A 0.35779(6) 0.31859(4) 0.05386(4) 0.02347(18) Uani d . 1 . .
H H24A1 0.3600 0.3066 0.0843 0.028 Uiso calc R 1 . .
H H24A2 0.3958 0.3109 0.0399 0.028 Uiso calc R 1 . .
S S25A 0.300740(15) 0.283047(9) 0.026104(9) 0.02349(5) Uani d . 1 . .
O O31A 0.44015(4) 0.68524(3) -0.11847(3) 0.02075(13) Uani d . 1 . .
C C32A 0.49072(5) 0.70780(4) -0.12887(3) 0.01941(16) Uani d . 1 . .
O O33A 0.51046(4) 0.74465(3) -0.11063(3) 0.02588(16) Uani d . 1 . .
C C34A 0.52098(5) 0.68283(4) -0.16633(3) 0.01775(15) Uani d . 1 . .
C C35A 0.57479(5) 0.70285(4) -0.17909(4) 0.01972(16) Uani d . 1 . .
H H35A1 0.5903 0.7314 -0.1643 0.024 Uiso calc R 1 . .
C C36A 0.60579(5) 0.68141(4) -0.21317(4) 0.01990(16) Uani d . 1 . .
H H36A1 0.6424 0.6949 -0.2222 0.024 Uiso calc R 1 . .
C C37A 0.58171(5) 0.63977(4) -0.23368(3) 0.01877(15) Uani d . 1 . .
C C38A 0.52781(5) 0.61922(4) -0.22223(3) 0.02057(16) Uani d . 1 . .
H H38A1 0.5124 0.5909 -0.2373 0.025 Uiso calc R 1 . .
C C39A 0.49707(5) 0.64126(4) -0.18815(3) 0.01935(15) Uani d . 1 . .
H H39A1 0.4600 0.6282 -0.1797 0.023 Uiso calc R 1 . .
N N40A 0.61514(5) 0.61604(4) -0.26915(3) 0.02271(16) Uani d . 1 . .
O O41A 0.65544(5) 0.63990(4) -0.28530(3) 0.02936(18) Uani d . 1 . .
O O42A 0.60095(6) 0.57317(4) -0.28005(4) 0.0332(2) Uani d . 1 . .
O O51A 0.39687(3) 0.53269(2) 0.02817(2) 0.01367(10) Uani d . 1 . .
C C52A 0.45362(4) 0.52997(4) 0.03849(3) 0.01823(15) Uani d . 1 . .
O O53A 0.47661(5) 0.55300(4) 0.06785(3) 0.03032(19) Uani d . 1 . .
C C54A 0.48593(4) 0.49388(4) 0.00952(3) 0.01712(14) Uani d . 1 . .
C C55A 0.54712(5) 0.49357(5) 0.01088(6) 0.0347(3) Uani d . 1 . .
H H55A1 0.5672 0.5153 0.0304 0.042 Uiso calc R 1 . .
C C56A 0.57866(5) 0.46176(5) -0.01615(7) 0.0356(3) Uani d . 1 . .
H H56A1 0.6203 0.4614 -0.0153 0.043 Uiso calc R 1 . .
C C57A 0.54824(5) 0.43055(4) -0.04440(4) 0.02311(19) Uani d . 1 . .
C C58A 0.48747(5) 0.42769(5) -0.04453(4) 0.0256(2) Uani d . 1 . .
H H58A1 0.4677 0.4040 -0.0625 0.031 Uiso calc R 1 . .
C C59A 0.45625(4) 0.46029(4) -0.01779(4) 0.02076(17) Uani d . 1 . .
H H59A1 0.4146 0.4598 -0.0181 0.025 Uiso calc R 1 . .
N N60A 0.58065(5) 0.39701(5) -0.07410(4) 0.0310(2) Uani d . 1 . .
O O61A 0.63027(5) 0.38433(5) -0.06306(5) 0.0400(3) Uani d . 1 . .
O C62A 0.55606(7) 0.38367(7) -0.10746(4) 0.0521(4) Uani d . 1 . .
O O71A 0.26092(3) 0.59680(3) -0.07658(2) 0.01485(11) Uani d . 1 . .
C C72A 0.22471(4) 0.59286(4) -0.11061(3) 0.01674(14) Uani d . 1 . .
O O73A 0.17631(4) 0.61175(4) -0.11254(3) 0.02551(16) Uani d . 1 . .
C C74A 0.24954(4) 0.56131(3) -0.14633(3) 0.01567(13) Uani d . 1 . .
C C75A 0.21600(5) 0.55687(4) -0.18417(3) 0.02032(16) Uani d . 1 . .
H H75A1 0.1805 0.5754 -0.1868 0.024 Uiso calc R 1 . .
C C76A 0.23386(5) 0.52579(4) -0.21788(3) 0.02086(16) Uani d . 1 . .
H H76A1 0.2116 0.5230 -0.2438 0.025 Uiso calc R 1 . .
C C77A 0.28541(5) 0.49885(4) -0.21235(3) 0.01782(14) Uani d . 1 . .
C C78A 0.32043(5) 0.50357(4) -0.17582(3) 0.01856(15) Uani d . 1 . .
H H78A1 0.3561 0.4853 -0.1736 0.022 Uiso calc R 1 . .
C C79A 0.30252(5) 0.53555(4) -0.14238(3) 0.01750(14) Uani d . 1 . .
H H79A1 0.3262 0.5397 -0.1172 0.021 Uiso calc R 1 . .
N N80A 0.30303(5) 0.46256(4) -0.24602(3) 0.02323(16) Uani d . 1 . .
O O81A 0.27763(6) 0.46375(5) -0.28104(3) 0.0347(2) Uani d . 1 . .
O C82A 0.34224(5) 0.43274(4) -0.23709(3) 0.0322(2) Uani d . 1 . .
C C1B 0.37060(5) -0.13479(3) -0.01715(3) 0.01707(14) Uani d . 1 . .
H H1B1 0.3583 -0.1707 -0.0178 0.020 Uiso calc R 1 . .
H H1B2 0.3924 -0.1279 -0.0443 0.020 Uiso calc R 1 . .
C C2B 0.41206(4) -0.12708(4) 0.02124(3) 0.01714(14) Uani d . 1 . .
H H2B1 0.4460 -0.1502 0.0187 0.021 Uiso calc R 1 . .
H H2B2 0.4269 -0.0919 0.0214 0.021 Uiso calc R 1 . .
C C3B 0.37907(4) -0.13777(3) 0.06293(3) 0.01586(14) Uani d . 1 . .
H H3B1 0.3674 -0.1742 0.0640 0.019 Uiso calc R 1 . .
C C4B 0.32512(4) -0.10457(4) 0.06690(3) 0.01518(13) Uani d . 1 . .
H H4B1 0.3375 -0.0688 0.0693 0.018 Uiso calc R 1 . .
H H4B2 0.3037 -0.1136 0.0938 0.018 Uiso calc R 1 . .
C C5B 0.28380(4) -0.11034(3) 0.02762(3) 0.01455(13) Uani d . 1 . .
H H5B1 0.2700 -0.1462 0.0276 0.017 Uiso calc R 1 . .
C C6B 0.22900(4) -0.07705(4) 0.03234(3) 0.01630(14) Uani d . 1 . .
H H6B1 0.1982 -0.0901 0.0127 0.020 Uiso calc R 1 . .
H H6B2 0.2142 -0.0801 0.0625 0.020 Uiso calc R 1 . .
C C7B 0.23888(4) -0.02131(3) 0.02228(3) 0.01399(12) Uani d . 1 . .
H H7B1 0.1999 -0.0042 0.0199 0.017 Uiso calc R 1 . .
C C8B 0.27298(4) -0.01212(3) -0.01958(3) 0.01256(12) Uani d . 1 . .
H H8B1 0.2477 -0.0229 -0.0445 0.015 Uiso calc R 1 . .
C C9B 0.32964(4) -0.04408(3) -0.02073(3) 0.01162(11) Uani d . 1 . .
H H9B1 0.3531 -0.0345 0.0054 0.014 Uiso calc R 1 . .
C C10B 0.31534(4) -0.10143(3) -0.01638(3) 0.01408(13) Uani d . 1 . .
C C11B 0.36733(4) -0.03159(3) -0.06077(3) 0.01396(13) Uani d . 1 . .
H H11B1 0.4059 -0.0484 -0.0575 0.017 Uiso calc R 1 . .
H H11B2 0.3481 -0.0460 -0.0868 0.017 Uiso calc R 1 . .
C C12B 0.37763(4) 0.02487(3) -0.06857(3) 0.01207(12) Uani d . 1 . .
H H12B1 0.3976 0.0295 -0.0972 0.014 Uiso calc R 1 . .
C C13B 0.32039(4) 0.05529(3) -0.06840(3) 0.01222(12) Uani d . 1 . .
C C14B 0.28750(4) 0.04358(3) -0.02566(3) 0.01199(11) Uani d . 1 . .
H H14B1 0.3145 0.0531 -0.0014 0.014 Uiso calc R 1 . .
C C15B 0.23693(4) 0.08172(4) -0.02497(3) 0.01627(14) Uani d . 1 . .
H H15B1 0.2253 0.0899 0.0052 0.020 Uiso calc R 1 . .
H H15B2 0.2024 0.0685 -0.0408 0.020 Uiso calc R 1 . .
C C16B 0.26260(4) 0.12868(4) -0.04821(3) 0.01638(14) Uani d . 1 . .
H H16B1 0.2652 0.1575 -0.0278 0.020 Uiso calc R 1 . .
H H16B2 0.2373 0.1386 -0.0729 0.020 Uiso calc R 1 . .
C C17B 0.32462(4) 0.11391(3) -0.06463(3) 0.01296(12) Uani d . 1 . .
H H17B1 0.3530 0.1217 -0.0408 0.016 Uiso calc R 1 . .
C C18B 0.28540(5) 0.04064(4) -0.10918(3) 0.01800(15) Uani d . 1 . .
H H18B1 0.2483 0.0593 -0.1097 0.027 Uiso calc R 1 . .
H H18B2 0.2773 0.0043 -0.1087 0.027 Uiso calc R 1 . .
H H18B3 0.3083 0.0490 -0.1352 0.027 Uiso calc R 1 . .
C C19B 0.27629(5) -0.12037(4) -0.05403(3) 0.02035(16) Uani d . 1 . .
H H19B1 0.2407 -0.0997 -0.0556 0.031 Uiso calc R 1 . .
H H19B2 0.2655 -0.1557 -0.0489 0.031 Uiso calc R 1 . .
H H19B3 0.2979 -0.1177 -0.0815 0.031 Uiso calc R 1 . .
C C20B 0.34334(5) 0.14467(3) -0.10457(3) 0.01676(14) Uani d . 1 . .
H H20B1 0.3156 0.1363 -0.1287 0.020 Uiso calc R 1 . .
C C21B 0.40512(5) 0.13110(4) -0.12010(3) 0.02119(17) Uani d . 1 . .
H H21B1 0.4167 0.1540 -0.1436 0.032 Uiso calc R 1 . .
H H21B2 0.4055 0.0962 -0.1308 0.032 Uiso calc R 1 . .
H H21B3 0.4327 0.1344 -0.0959 0.032 Uiso calc R 1 . .
C C22B 0.33858(5) 0.20211(4) -0.09613(3) 0.01915(16) Uani d . 1 . .
H H22B1 0.3499 0.2203 -0.1230 0.023 Uiso calc R 1 . .
H H22B2 0.2971 0.2104 -0.0899 0.023 Uiso calc R 1 . .
C C23B 0.37639(5) 0.22153(4) -0.05868(3) 0.02009(16) Uani d . 1 . .
H H23B1 0.3619 0.2068 -0.0311 0.024 Uiso calc R 1 . .
H H23B2 0.4172 0.2098 -0.0630 0.024 Uiso calc R 1 . .
C C24B 0.37637(6) 0.27880(4) -0.05478(4) 0.02264(18) Uani d . 1 . .
H H24B1 0.3865 0.2933 -0.0835 0.027 Uiso calc R 1 . .
H H24B2 0.4077 0.2887 -0.0342 0.027 Uiso calc R 1 . .
S S25B 0.307740(15) 0.307124(10) -0.036622(9) 0.02430(5) Uani d . 1 . .
O O31B 0.41481(3) -0.12530(3) 0.10084(2) 0.01777(12) Uani d . 1 . .
C C32B 0.45929(5) -0.15621(4) 0.11026(3) 0.01806(15) Uani d . 1 . .
O O33B 0.47074(4) -0.19487(3) 0.09102(3) 0.02710(17) Uani d . 1 . .
C C34B 0.49385(4) -0.13726(3) 0.14819(3) 0.01651(14) Uani d . 1 . .
C C35B 0.54872(5) -0.15859(4) 0.15612(4) 0.02040(16) Uani d . 1 . .
H H35B1 0.5632 -0.1842 0.1374 0.024 Uiso calc R 1 . .
C C36B 0.58225(5) -0.14266(4) 0.19114(4) 0.02040(16) Uani d . 1 . .
H H36B1 0.6198 -0.1569 0.1966 0.024 Uiso calc R 1 . .
C C37B 0.55952(5) -0.10556(4) 0.21774(3) 0.01923(15) Uani d D 1 . .
C C38B 0.50507(5) -0.08352(5) 0.21100(3) 0.02411(19) Uani d . 1 . .
H H38B1 0.4907 -0.0580 0.2300 0.029 Uiso calc R 1 . .
C C39B 0.47211(5) -0.09978(4) 0.17567(3) 0.02170(17) Uani d . 1 . .
H H39B1 0.4347 -0.0853 0.1702 0.026 Uiso calc R 1 . .
N N40B 0.59430(5) -0.08841(4) 0.25525(3) 0.02615(18) Uani d D 1 . .
O O41B 0.64302(4) -0.10614(4) 0.26061(4) 0.03025(18) Uani d D 1 . .
O O42B 0.57177(8) -0.05750(8) 0.27941(5) 0.0645(6) Uani d D 1 . .
O O51B 0.41519(3) 0.04507(2) -0.03423(2) 0.01228(9) Uani d . 1 . .
C C52B 0.47303(4) 0.04119(4) -0.04029(3) 0.01630(14) Uani d . 1 . .
O O53B 0.49586(4) 0.01923(5) -0.07027(3) 0.0312(2) Uani d . 1 . .
C C54B 0.50710(4) 0.06847(3) -0.00590(3) 0.01475(13) Uani d . 1 . .
C C55B 0.56801(4) 0.07195(4) -0.01089(4) 0.02100(17) Uani d . 1 . .
H H55B1 0.5867 0.0558 -0.0347 0.025 Uiso calc R 1 . .
C C56B 0.60111(4) 0.09910(4) 0.01918(4) 0.02185(17) Uani d . 1 . .
H H56B1 0.6424 0.1022 0.0160 0.026 Uiso calc R 1 . .
C C57B 0.57239(4) 0.12132(3) 0.05373(3) 0.01680(14) Uani d . 1 . .
C C58B 0.51250(4) 0.11703(4) 0.06026(3) 0.01714(14) Uani d . 1 . .
H H58B1 0.4944 0.1316 0.0851 0.021 Uiso calc R 1 . .
C C59B 0.47948(4) 0.09077(3) 0.02959(3) 0.01539(13) Uani d . 1 . .
H H59B1 0.4382 0.0881 0.0329 0.018 Uiso calc R 1 . .
N N60B 0.60608(5) 0.15220(4) 0.08488(4) 0.02376(17) Uani d . 1 . .
O O61B 0.65694(5) 0.16194(6) 0.07596(5) 0.0462(3) Uani d . 1 . .
O O62B 0.58076(6) 0.16708(5) 0.11759(3) 0.0351(2) Uani d . 1 . .
O O71B 0.27227(3) 0.00262(3) 0.05706(2) 0.01358(10) Uani d . 1 . .
C C72B 0.24141(4) 0.02268(3) 0.08956(3) 0.01419(13) Uani d . 1 . .
O O73B 0.18862(3) 0.02004(4) 0.09321(3) 0.02194(14) Uani d . 1 . .
C C74B 0.27988(4) 0.04947(3) 0.12137(3) 0.01371(13) Uani d . 1 . .
C C75B 0.25399(4) 0.06684(4) 0.15946(3) 0.01861(15) Uani d . 1 . .
H H75B1 0.2134 0.0612 0.1643 0.022 Uiso calc R 1 . .
C C76B 0.28687(5) 0.09226(4) 0.19040(3) 0.01923(15) Uani d . 1 . .
H H76B1 0.2695 0.1042 0.2165 0.023 Uiso calc R 1 . .
C C77B 0.34589(4) 0.09975(3) 0.18201(3) 0.01640(14) Uani d . 1 . .
C C78B 0.37296(4) 0.08317(4) 0.14424(3) 0.01675(14) Uani d . 1 . .
H H78B1 0.4135 0.0893 0.1394 0.020 Uiso calc R 1 . .
C C79B 0.33950(4) 0.05738(3) 0.11357(3) 0.01521(13) Uani d . 1 . .
H H79B1 0.3571 0.0453 0.0876 0.018 Uiso calc R 1 . .
N N80B 0.38156(5) 0.12667(4) 0.21443(3) 0.02099(15) Uani d . 1 . .
O O81B 0.35585(5) 0.14831(4) 0.24411(3) 0.03005(18) Uani d . 1 . .
O O82B 0.43501(5) 0.12633(4) 0.20989(3) 0.02926(17) Uani d . 1 . .
C C1C 0.49411(5) 0.16135(5) 0.35029(3) 0.02082(17) Uani d . 1 . .
H H1C1 0.4989 0.1505 0.3809 0.025 Uiso calc R 1 . .
H H1C2 0.4753 0.1950 0.3506 0.025 Uiso calc R 1 . .
C C2C 0.45320(5) 0.12420(5) 0.32743(3) 0.02236(18) Uani d . 1 . .
H H2C1 0.4155 0.1223 0.3432 0.027 Uiso calc R 1 . .
H H2C2 0.4452 0.1360 0.2975 0.027 Uiso calc R 1 . .
C C3C 0.48170(5) 0.07242(5) 0.32611(3) 0.02146(17) Uani d . 1 . .
H H3C1 0.4850 0.0581 0.3561 0.026 Uiso calc R 1 . .
C C4C 0.54113(5) 0.07428(4) 0.30446(4) 0.01992(16) Uani d . 1 . .
H H4C1 0.5362 0.0836 0.2735 0.024 Uiso calc R 1 . .
H H4C2 0.5592 0.0403 0.3056 0.024 Uiso calc R 1 . .
C C5C 0.58223(4) 0.11257(4) 0.32649(3) 0.01805(15) Uani d . 1 . .
H H5C1 0.5882 0.1006 0.3570 0.022 Uiso calc R 1 . .
C C6C 0.64277(4) 0.11281(4) 0.30484(4) 0.01968(16) Uani d . 1 . .
H H6C1 0.6713 0.1284 0.3251 0.024 Uiso calc R 1 . .
H H6C2 0.6552 0.0774 0.2999 0.024 Uiso calc R 1 . .
C C7C 0.64526(4) 0.14105(4) 0.26161(3) 0.01698(14) Uani d . 1 . .
H H7C1 0.6871 0.1450 0.2526 0.020 Uiso calc R 1 . .
C C8C 0.61652(4) 0.19313(3) 0.26394(3) 0.01447(13) Uani d . 1 . .
H H8C1 0.6407 0.2145 0.2839 0.017 Uiso calc R 1 . .
C C9C 0.55410(4) 0.19027(3) 0.28305(3) 0.01387(12) Uani d . 1 . .
H H9C1 0.5308 0.1672 0.2640 0.017 Uiso calc R 1 . .
C C10C 0.55538(4) 0.16641(4) 0.32947(3) 0.01623(14) Uani d . 1 . .
C C11C 0.52374(4) 0.24225(4) 0.28228(3) 0.01686(14) Uani d . 1 . .
H H11C1 0.4817 0.2373 0.2890 0.020 Uiso calc R 1 . .
H H11C2 0.5407 0.2632 0.3058 0.020 Uiso calc R 1 . .
C C12C 0.52838(4) 0.27174(3) 0.23942(3) 0.01571(14) Uani d . 1 . .
H H12C1 0.5141 0.3070 0.2443 0.019 Uiso calc R 1 . .
C C13C 0.59123(5) 0.27383(3) 0.22208(3) 0.01635(14) Uani d . 1 . .
C C14C 0.61512(4) 0.21923(3) 0.22001(3) 0.01535(13) Uani d . 1 . .
H H14C1 0.5877 0.1995 0.2012 0.018 Uiso calc R 1 . .
C C15C 0.67286(5) 0.22437(4) 0.19491(4) 0.02140(17) Uani d . 1 . .
H H15C1 0.6825 0.1926 0.1794 0.026 Uiso calc R 1 . .
H H15C2 0.7056 0.2330 0.2147 0.026 Uiso calc R 1 . .
C C16C 0.66106(6) 0.26767(4) 0.16247(4) 0.02384(19) Uani d . 1 . .
H H16C1 0.6615 0.2547 0.1323 0.029 Uiso calc R 1 . .
H H16C2 0.6915 0.2941 0.1652 0.029 Uiso calc R 1 . .
C C17C 0.59973(5) 0.28965(4) 0.17374(3) 0.01931(16) Uani d . 1 . .
H H17C1 0.5703 0.2705 0.1562 0.023 Uiso calc R 1 . .
C C18C 0.62741(5) 0.30835(4) 0.25229(3) 0.02217(17) Uani d . 1 . .
H H18C1 0.6682 0.3093 0.2423 0.033 Uiso calc R 1 . .
H H18C2 0.6260 0.2951 0.2820 0.033 Uiso calc R 1 . .
H H18C3 0.6110 0.3426 0.2518 0.033 Uiso calc R 1 . .
C C19C 0.59163(5) 0.19900(4) 0.36106(3) 0.02176(17) Uani d . 1 . .
H H19C1 0.6307 0.2049 0.3488 0.033 Uiso calc R 1 . .
H H19C2 0.5954 0.1814 0.3889 0.033 Uiso calc R 1 . .
H H19C3 0.5719 0.2315 0.3656 0.033 Uiso calc R 1 . .
C C20C 0.59386(7) 0.34568(4) 0.16110(4) 0.0268(2) Uani d . 1 . .
H H20C1 0.6248 0.3646 0.1774 0.032 Uiso calc R 1 . .
C C21C 0.53507(8) 0.36914(5) 0.17305(4) 0.0340(3) Uani d . 1 . .
H H21C1 0.5336 0.4040 0.1624 0.051 Uiso calc R 1 . .
H H21C2 0.5304 0.3689 0.2047 0.051 Uiso calc R 1 . .
H H21C3 0.5033 0.3496 0.1597 0.051 Uiso calc R 1 . .
C C22C 0.60632(7) 0.35301(5) 0.11223(4) 0.0288(2) Uani d . 1 . .
H H22C1 0.6051 0.3896 0.1056 0.035 Uiso calc R 1 . .
H H22C2 0.6465 0.3409 0.1060 0.035 Uiso calc R 1 . .
C C23C 0.56360(6) 0.32576(5) 0.08205(3) 0.0254(2) Uani d . 1 . .
H H23C1 0.5649 0.2890 0.0880 0.030 Uiso calc R 1 . .
H H23C2 0.5232 0.3377 0.0879 0.030 Uiso calc R 1 . .
C C24C 0.57837(7) 0.33503(5) 0.03464(4) 0.0283(2) Uani d . 1 . .
H H24C1 0.6169 0.3196 0.0282 0.034 Uiso calc R 1 . .
H H24C2 0.5819 0.3719 0.0298 0.034 Uiso calc R 1 . .
S S25C 0.524406(15) 0.309701(11) -0.002788(9) 0.02524(5) Uani d . 1 . .
O O31C 0.44563(4) 0.03938(4) 0.29843(3) 0.02471(16) Uani d . 1 . .
C C32C 0.40619(5) 0.00941(4) 0.31716(3) 0.01905(15) Uani d . 1 . .
O O33C 0.39949(5) 0.00356(5) 0.35569(3) 0.0316(2) Uani d . 1 . .
C C34C 0.36846(4) -0.01583(4) 0.28380(3) 0.01612(14) Uani d . 1 . .
C C35C 0.32132(5) -0.04498(4) 0.29822(3) 0.01975(16) Uani d . 1 . .
H H35C1 0.3156 -0.0501 0.3285 0.024 Uiso calc R 1 . .
C C36C 0.28269(5) -0.06662(4) 0.26858(3) 0.01972(16) Uani d . 1 . .
H H36C1 0.2505 -0.0866 0.2781 0.024 Uiso calc R 1 . .
C C37C 0.29258(4) -0.05818(3) 0.22473(3) 0.01610(14) Uani d . 1 . .
C C38C 0.33937(4) -0.02977(4) 0.20926(3) 0.01694(14) Uani d . 1 . .
H H38C1 0.3451 -0.0250 0.1790 0.020 Uiso calc R 1 . .
C C39C 0.37750(4) -0.00856(4) 0.23934(3) 0.01670(14) Uani d . 1 . .
H H39C1 0.4099 0.0110 0.2296 0.020 Uiso calc R 1 . .
N N40C 0.25147(4) -0.07931(4) 0.19287(3) 0.01984(14) Uani d . 1 . .
O O41C 0.21508(5) -0.10988(4) 0.20549(4) 0.0336(2) Uani d . 1 . .
O O42C 0.25495(4) -0.06502(4) 0.15501(3) 0.02331(14) Uani d . 1 . .
O O51C 0.49201(3) 0.24781(3) 0.20600(2) 0.01517(11) Uani d . 1 . .
C C52C 0.43567(5) 0.26099(4) 0.20518(3) 0.01951(16) Uani d . 1 . .
O O53C 0.41191(5) 0.28808(5) 0.23137(4) 0.0374(3) Uani d . 1 . .
C C54C 0.40354(4) 0.23837(3) 0.16746(3) 0.01545(14) Uani d . 1 . .
C C55C 0.34247(5) 0.23473(4) 0.17046(3) 0.01811(15) Uani d . 1 . .
H H55C1 0.3228 0.2475 0.1954 0.022 Uiso calc R 1 . .
C C56C 0.31059(4) 0.21248(4) 0.13704(3) 0.01646(14) Uani d . 1 . .
H H56C1 0.2692 0.2093 0.1389 0.020 Uiso calc R 1 . .
C C57C 0.34079(4) 0.19497(3) 0.10093(3) 0.01430(13) Uani d . 1 . .
C C58C 0.40091(4) 0.20040(4) 0.09624(3) 0.01563(13) Uani d . 1 . .
H H58C1 0.4200 0.1897 0.0704 0.019 Uiso calc R 1 . .
C C59C 0.43277(4) 0.22182(4) 0.13022(3) 0.01640(14) Uani d . 1 . .
H H59C1 0.4741 0.2251 0.1281 0.020 Uiso calc R 1 . .
N N60C 0.30840(4) 0.16705(3) 0.06742(3) 0.01738(13) Uani d . 1 . .
O O61C 0.25502(4) 0.16641(4) 0.06941(3) 0.02869(17) Uani d . 1 . .
O O62C 0.33743(4) 0.14449(3) 0.03987(3) 0.02280(14) Uani d . 1 . .
O O71C 0.61405(3) 0.11156(3) 0.22857(3) 0.01714(12) Uani d . 1 . .
C C72C 0.64591(4) 0.08633(3) 0.19945(3) 0.01622(14) Uani d . 1 . .
O O73C 0.69885(4) 0.08693(4) 0.19709(4) 0.02586(17) Uani d . 1 . .
C C74C 0.60805(4) 0.05629(3) 0.16922(3) 0.01564(14) Uani d . 1 . .
C C75C 0.63491(5) 0.03158(4) 0.13459(4) 0.02183(17) Uani d . 1 . .
H H75C1 0.6762 0.0337 0.1311 0.026 Uiso calc R 1 . .
C C76C 0.60192(5) 0.00389(4) 0.10508(4) 0.02350(18) Uani d . 1 . .
H H76C1 0.6200 -0.0132 0.0814 0.028 Uiso calc R 1 . .
C C77C 0.54185(4) 0.00200(3) 0.11127(3) 0.01961(16) Uani d D 1 . .
C C78C 0.51407(5) 0.02506(4) 0.14588(4) 0.02223(17) Uani d . 1 . .
H H78C1 0.4729 0.0220 0.1496 0.027 Uiso calc R 1 . .
C C79C 0.54757(5) 0.05277(4) 0.17506(4) 0.02114(17) Uani d . 1 . .
H H79C1 0.5293 0.0693 0.1989 0.025 Uiso calc R 1 . .
N N80C 0.50516(4) -0.02383(4) 0.07846(3) 0.02719(19) Uani d D 1 . .
O O81C 0.52969(6) -0.05046(6) 0.05168(5) 0.0523(4) Uani d D 1 . .
O O82C 0.45231(4) -0.01646(4) 0.07950(4) 0.03153(19) Uani d D 1 . .
C C1D 0.45527(5) 0.39465(4) -0.35541(3) 0.01925(15) Uani d . 1 . .
H H1D1 0.4566 0.4036 -0.3866 0.023 Uiso calc R 1 . .
H H1D2 0.4374 0.3607 -0.3530 0.023 Uiso calc R 1 . .
C C2D 0.41579(5) 0.43251(4) -0.33204(3) 0.01935(15) Uani d . 1 . .
H H2D1 0.3764 0.4328 -0.3456 0.023 Uiso calc R 1 . .
H H2D2 0.4114 0.4228 -0.3011 0.023 Uiso calc R 1 . .
C C3D 0.44334(5) 0.48434(4) -0.33530(3) 0.01961(16) Uani d . 1 . .
H H3D1 0.4454 0.4952 -0.3664 0.024 Uiso calc R 1 . .
C C4D 0.50401(5) 0.48498(4) -0.31525(3) 0.01893(15) Uani d . 1 . .
H H4D1 0.5011 0.4769 -0.2839 0.023 Uiso calc R 1 . .
H H4D2 0.5211 0.5192 -0.3181 0.023 Uiso calc R 1 . .
C C5D 0.54438(4) 0.44642(4) -0.33765(3) 0.01747(15) Uani d . 1 . .
H H5D1 0.5476 0.4571 -0.3687 0.021 Uiso calc R 1 . .
C C6D 0.60671(4) 0.44841(4) -0.31877(4) 0.01890(16) Uani d . 1 . .
H H6D1 0.6340 0.4326 -0.3398 0.023 Uiso calc R 1 . .
H H6D2 0.6184 0.4842 -0.3155 0.023 Uiso calc R 1 . .
C C7D 0.61345(4) 0.42214(3) -0.27504(3) 0.01575(14) Uani d . 1 . .
H H7D1 0.6561 0.4197 -0.2677 0.019 Uiso calc R 1 . .
C C8D 0.58681(4) 0.36924(3) -0.27496(3) 0.01317(12) Uani d . 1 . .
H H8D1 0.6103 0.3481 -0.2955 0.016 Uiso calc R 1 . .
C C9D 0.52286(4) 0.36914(3) -0.29131(3) 0.01258(12) Uani d . 1 . .
H H9D1 0.4998 0.3917 -0.2716 0.015 Uiso calc R 1 . .
C C10D 0.51887(4) 0.39198(4) -0.33794(3) 0.01580(14) Uani d . 1 . .
C C11D 0.49595(4) 0.31593(3) -0.28813(3) 0.01366(12) Uani d . 1 . .
H H11D1 0.4533 0.3185 -0.2938 0.016 Uiso calc R 1 . .
H H11D2 0.5131 0.2947 -0.3114 0.016 Uiso calc R 1 . .
C C12D 0.50486(4) 0.28897(3) -0.24441(3) 0.01180(12) Uani d . 1 . .
H H12D1 0.4905 0.2534 -0.2466 0.014 Uiso calc R 1 . .
C C13D 0.56943(4) 0.28907(3) -0.23038(3) 0.01164(11) Uani d . 1 . .
C C14D 0.59046(4) 0.34446(3) -0.23039(3) 0.01290(12) Uani d . 1 . .
H H14D1 0.5638 0.3637 -0.2106 0.015 Uiso calc R 1 . .
C C15D 0.65050(4) 0.34237(4) -0.20854(4) 0.01841(15) Uani d . 1 . .
H H15D1 0.6597 0.3748 -0.1941 0.022 Uiso calc R 1 . .
H H15D2 0.6816 0.3347 -0.2300 0.022 Uiso calc R 1 . .
C C16D 0.64469(4) 0.29934(4) -0.17492(3) 0.01802(15) Uani d . 1 . .
H H16D1 0.6469 0.3131 -0.1450 0.022 Uiso calc R 1 . .
H H16D2 0.6767 0.2744 -0.1788 0.022 Uiso calc R 1 . .
C C17D 0.58412(4) 0.27382(3) -0.18262(3) 0.01365(12) Uani d . 1 . .
H H17D1 0.5550 0.2907 -0.1632 0.016 Uiso calc R 1 . .
C C18D 0.60418(4) 0.25574(3) -0.26228(3) 0.01608(14) Uani d . 1 . .
H H18D1 0.6451 0.2536 -0.2528 0.024 Uiso calc R 1 . .
H H18D2 0.6026 0.2706 -0.2914 0.024 Uiso calc R 1 . .
H H18D3 0.5870 0.2218 -0.2630 0.024 Uiso calc R 1 . .
C C19D 0.55335(5) 0.36006(4) -0.37111(3) 0.02124(17) Uani d . 1 . .
H H19D1 0.5945 0.3579 -0.3621 0.032 Uiso calc R 1 . .
H H19D2 0.5510 0.3759 -0.3998 0.032 Uiso calc R 1 . .
H H19D3 0.5365 0.3260 -0.3725 0.032 Uiso calc R 1 . .
C C20D 0.58571(5) 0.21732(3) -0.17068(3) 0.01755(14) Uani d . 1 . .
H H20D1 0.6157 0.2011 -0.1898 0.021 Uiso calc R 1 . .
C C21D 0.52756(5) 0.19033(4) -0.17918(4) 0.02278(18) Uani d . 1 . .
H H21D1 0.5188 0.1912 -0.2103 0.034 Uiso calc R 1 . .
H H21D2 0.4961 0.2074 -0.1631 0.034 Uiso calc R 1 . .
H H21D3 0.5305 0.1551 -0.1695 0.034 Uiso calc R 1 . .
C C22D 0.60558(5) 0.20903(4) -0.12333(4) 0.02262(18) Uani d . 1 . .
H H22D1 0.6114 0.1724 -0.1187 0.027 Uiso calc R 1 . .
H H22D2 0.6440 0.2257 -0.1193 0.027 Uiso calc R 1 . .
C C23D 0.56340(6) 0.22875(5) -0.08842(3) 0.0254(2) Uani d . 1 . .
H H23D1 0.5560 0.2652 -0.0933 0.030 Uiso calc R 1 . .
H H23D2 0.5255 0.2107 -0.0907 0.030 Uiso calc R 1 . .
C C24D 0.58884(8) 0.22104(6) -0.04325(4) 0.0348(3) Uani d . 1 . .
H H24D1 0.6232 0.2435 -0.0397 0.042 Uiso calc R 1 . .
H H24D2 0.6027 0.1857 -0.0407 0.042 Uiso calc R 1 . .
S S25D 0.53681(2) 0.233816(12) 0.000664(9) 0.03257(7) Uani d . 1 . .
O O31D 0.40928(4) 0.52090(3) -0.31008(3) 0.02126(14) Uani d . 1 . .
C C32D 0.37069(5) 0.54936(4) -0.33155(3) 0.01948(16) Uani d . 1 . .
O O33D 0.35968(5) 0.54640(5) -0.36981(3) 0.0354(2) Uani d . 1 . .
C C34D 0.34197(4) 0.58646(3) -0.30167(3) 0.01541(13) Uani d . 1 . .
C C35D 0.29490(5) 0.61430(4) -0.31766(4) 0.02030(17) Uani d . 1 . .
H H35D1 0.2825 0.6099 -0.3469 0.024 Uiso calc R 1 . .
C C36D 0.26593(5) 0.64853(4) -0.29103(3) 0.01971(16) Uani d . 1 . .
H H36D1 0.2338 0.6678 -0.3016 0.024 Uiso calc R 1 . .
C C37D 0.28522(4) 0.65367(3) -0.24864(3) 0.01539(13) Uani d . 1 . .
C C38D 0.33249(4) 0.62698(4) -0.23187(3) 0.01748(14) Uani d . 1 . .
H H38D1 0.3449 0.6318 -0.2027 0.021 Uiso calc R 1 . .
C C39D 0.36102(4) 0.59317(4) -0.25892(3) 0.01705(14) Uani d . 1 . .
H H39D1 0.3936 0.5745 -0.2484 0.020 Uiso calc R 1 . .
N N40D 0.25423(4) 0.68876(4) -0.21980(3) 0.02157(15) Uani d . 1 . .
O O41D 0.22568(6) 0.72274(5) -0.23644(4) 0.0404(3) Uani d . 1 . .
O O42D 0.25928(6) 0.68257(4) -0.18048(3) 0.0327(2) Uani d . 1 . .
O O51D 0.47122(3) 0.31589(3) -0.21110(2) 0.01244(10) Uani d . 1 . .
C C52D 0.41452(4) 0.30396(4) -0.20728(3) 0.01687(14) Uani d . 1 . .
O O53D 0.38990(4) 0.27157(5) -0.22809(4) 0.0372(3) Uani d . 1 . .
C C54D 0.38403(4) 0.33617(3) -0.17451(3) 0.01321(12) Uani d . 1 . .
C C55D 0.32457(4) 0.32726(4) -0.16699(3) 0.01741(15) Uani d . 1 . .
H H55D1 0.3051 0.3011 -0.1824 0.021 Uiso calc R 1 . .
C C56D 0.29363(4) 0.35642(4) -0.13718(3) 0.01678(14) Uani d . 1 . .
H H56D1 0.2531 0.3507 -0.1319 0.020 Uiso calc R 1 . .
C C57D 0.32386(4) 0.39406(3) -0.11555(3) 0.01373(12) Uani d . 1 . .
C C58D 0.38287(4) 0.40406(3) -0.12262(3) 0.01414(13) Uani d . 1 . .
H H58D1 0.4020 0.4306 -0.1074 0.017 Uiso calc R 1 . .
C C59D 0.41343(4) 0.37460(3) -0.15232(3) 0.01381(12) Uani d . 1 . .
H H59D1 0.4539 0.3805 -0.1575 0.017 Uiso calc R 1 . .
N N60D 0.29270(4) 0.42549(3) -0.08349(3) 0.01683(13) Uani d . 1 . .
O O61D 0.23974(4) 0.42136(4) -0.08080(3) 0.02666(17) Uani d . 1 . .
O O62D 0.32202(4) 0.45473(3) -0.06130(3) 0.02434(15) Uani d . 1 . .
O O71D 0.58340(3) 0.45069(3) -0.24092(3) 0.01595(11) Uani d . 1 . .
C C72D 0.61483(4) 0.48316(3) -0.21741(3) 0.01478(13) Uani d . 1 . .
O O73D 0.66633(4) 0.49258(3) -0.22305(3) 0.02200(14) Uani d . 1 . .
C C74D 0.57885(4) 0.50582(3) -0.18180(3) 0.01506(13) Uani d . 1 . .
C C75D 0.60663(5) 0.53748(4) -0.15212(4) 0.02044(16) Uani d . 1 . .
H H75D1 0.6470 0.5452 -0.1556 0.025 Uiso calc R 1 . .
C C76D 0.57536(5) 0.55795(4) -0.11727(4) 0.02264(18) Uani d . 1 . .
H H76D1 0.5941 0.5789 -0.0964 0.027 Uiso calc R 1 . .
C C77D 0.51636(5) 0.54673(4) -0.11410(3) 0.01876(15) Uani d . 1 . .
C C78D 0.48735(5) 0.51585(4) -0.14344(4) 0.02025(16) Uani d . 1 . .
H H78D1 0.4466 0.5092 -0.1404 0.024 Uiso calc R 1 . .
C C79D 0.51917(5) 0.49491(4) -0.17744(3) 0.01849(15) Uani d . 1 . .
H H79D1 0.5004 0.4732 -0.1977 0.022 Uiso calc R 1 . .
N N80D 0.48281(5) 0.56786(4) -0.07771(3) 0.02325(17) Uani d . 1 . .
O O81D 0.50988(6) 0.58863(4) -0.04841(3) 0.0332(2) Uani d . 1 . .
O O82D 0.42939(5) 0.56322(4) -0.07798(4) 0.03127(19) Uani d . 1 . .
C C101 0.27935(6) 0.07993(5) 0.32421(5) 0.0267(2) Uani d . 1 . .
H H101A 0.2475 0.0619 0.3095 0.040 Uiso calc R 1 . .
H H101B 0.2895 0.0622 0.3512 0.040 Uiso calc R 1 . .
H H101C 0.3138 0.0812 0.3052 0.040 Uiso calc R 1 . .
C C102 0.25987(5) 0.13281(4) 0.33470(4) 0.02081(16) Uani d . 1 . .
O O103 0.21117(5) 0.14894(5) 0.32892(5) 0.0434(3) Uani d . 1 . .
O O104 0.30271(4) 0.15928(3) 0.35256(3) 0.02409(15) Uani d . 1 . .
C C105 0.29103(5) 0.21166(4) 0.36249(5) 0.0290(2) Uani d . 1 . .
H H105A 0.2767 0.2149 0.3927 0.035 Uiso calc R 1 . .
H H105B 0.2606 0.2251 0.3427 0.035 Uiso calc R 1 . .
C C106 0.34692(5) 0.24055(5) 0.35691(6) 0.0309(3) Uani d . 1 . .
H H106A 0.3772 0.2262 0.3759 0.046 Uiso calc R 1 . .
H H106B 0.3404 0.2760 0.3646 0.046 Uiso calc R 1 . .
H H106C 0.3598 0.2383 0.3266 0.046 Uiso calc R 1 . .
C C201 0.1947(2) -0.17874(17) 0.1043(2) 0.091(2) Uiso d PD 0.583(4) A 1
H H201A 0.1542 -0.1898 0.0993 0.136 Uiso calc PR 0.583(4) A 1
H H201B 0.2152 -0.1763 0.0764 0.136 Uiso calc PR 0.583(4) A 1
H H201C 0.1945 -0.1456 0.1185 0.136 Uiso calc PR 0.583(4) A 1
C C202 0.22594(12) -0.21715(9) 0.13349(9) 0.0479(7) Uiso d PD 0.583(4) A 1
O O203 0.27691(14) -0.21049(17) 0.14505(17) 0.1100(18) Uiso d PD 0.583(4) A 1
O O204 0.19616(11) -0.25912(9) 0.14592(8) 0.0519(7) Uiso d PD 0.583(4) A 1
C C205 0.2247(2) -0.28464(14) 0.18109(14) 0.0725(13) Uiso d PD 0.583(4) A 1
H H205A 0.2214 -0.2645 0.2081 0.087 Uiso calc PR 0.583(4) A 1
H H205B 0.2668 -0.2893 0.1744 0.087 Uiso calc PR 0.583(4) A 1
C C206 0.19492(16) -0.33608(11) 0.18706(13) 0.0460(7) Uiso d PD 0.583(4) A 1
H H206A 0.2138 -0.3543 0.2110 0.069 Uiso calc PR 0.583(4) A 1
H H206B 0.1986 -0.3558 0.1602 0.069 Uiso calc PR 0.583(4) A 1
H H206C 0.1533 -0.3310 0.1938 0.069 Uiso calc PR 0.583(4) A 1
C C211 0.19547(15) -0.32793(12) 0.19968(10) 0.0304(6) Uiso d PD 0.417(4) A 2
H H211A 0.1781 -0.3064 0.2221 0.046 Uiso calc PR 0.417(4) A 2
H H211B 0.2244 -0.3505 0.2130 0.046 Uiso calc PR 0.417(4) A 2
H H211C 0.1647 -0.3481 0.1858 0.046 Uiso calc PR 0.417(4) A 2
C C212 0.22553(10) -0.29489(8) 0.16550(7) 0.0283(6) Uiso d PD 0.417(4) A 2
O O213 0.25011(14) -0.31324(12) 0.13371(9) 0.0459(8) Uiso d PD 0.417(4) A 2
O O214 0.2247(2) -0.24389(8) 0.17137(12) 0.0787(16) Uiso d PD 0.417(4) A 2
C C215 0.24943(19) -0.21952(18) 0.1340(2) 0.181(8) Uiso d PD 0.417(4) A 2
H H215A 0.2709 -0.2446 0.1161 0.217 Uiso calc PR 0.417(4) A 2
H H215B 0.2776 -0.1932 0.1433 0.217 Uiso calc PR 0.417(4) A 2
C C216 0.2004(2) -0.1955(2) 0.10705(15) 0.0490(11) Uiso d PD 0.417(4) A 2
H H216A 0.2172 -0.1794 0.0812 0.074 Uiso calc PR 0.417(4) A 2
H H216B 0.1801 -0.1700 0.1246 0.074 Uiso calc PR 0.417(4) A 2
H H216C 0.1725 -0.2217 0.0981 0.074 Uiso calc PR 0.417(4) A 2
C C301 0.0839(3) -0.35545(14) 0.02640(18) 0.0813(18) Uiso d PD 0.50 . .
H H301A 0.0735 -0.3884 0.0140 0.122 Uiso calc PR 0.50 . .
H H301B 0.0560 -0.3468 0.0494 0.122 Uiso calc PR 0.50 . .
H H301C 0.1236 -0.3570 0.0385 0.122 Uiso calc PR 0.50 . .
C C302 0.0817(3) -0.31514(11) -0.00918(13) 0.0606(11) Uiso d PD 0.50 . .
H H302A 0.0416 -0.3136 -0.0214 0.073 Uiso calc PR 0.50 . .
H H302B 0.1089 -0.3245 -0.0329 0.073 Uiso calc PR 0.50 . .
C C303 0.0986(2) -0.26322(11) 0.00876(11) 0.0584(11) Uiso d PD 0.50 . .
H H303A 0.0749 -0.2557 0.0349 0.070 Uiso calc PR 0.50 . .
H H303B 0.1404 -0.2634 0.0173 0.070 Uiso calc PR 0.50 . .
C C304 0.0882(2) -0.22238(11) -0.02552(13) 0.0632(12) Uiso d PD 0.50 . .
H H304A 0.1071 -0.2326 -0.0531 0.076 Uiso calc PR 0.50 . .
H H304B 0.0456 -0.2191 -0.0309 0.076 Uiso calc PR 0.50 . .
C C305 0.1127(3) -0.17133(13) -0.01122(16) 0.0795(17) Uiso d PD 0.50 . .
H H305A 0.1558 -0.1739 -0.0076 0.095 Uiso calc PR 0.50 . .
H H305B 0.0956 -0.1618 0.0172 0.095 Uiso calc PR 0.50 . .
C C306 0.0985(2) -0.13067(12) -0.04494(14) 0.0532(9) Uiso d PD 0.50 . .
H H306A 0.1148 -0.0982 -0.0354 0.080 Uiso calc PR 0.50 . .
H H306B 0.0559 -0.1276 -0.0480 0.080 Uiso calc PR 0.50 . .
H H306C 0.1157 -0.1401 -0.0730 0.080 Uiso calc PR 0.50 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0044 0.0011 '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'
N N -0.0044 0.0022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0030 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0635 0.0851 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C10A . . 114.14(9) ?
C2A C1A H1A1 . . 108.7 ?
C10A C1A H1A1 . . 108.7 ?
C2A C1A H1A2 . . 108.7 ?
C10A C1A H1A2 . . 108.7 ?
H1A1 C1A H1A2 . . 107.6 ?
C3A C2A C1A . . 109.45(11) ?
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 C4A . . 105.55(9) ?
O31A C3A C2A . . 110.72(10) ?
C4A C3A C2A . . 111.70(8) ?
O31A C3A H3A1 . . 109.6 ?
C4A C3A H3A1 . . 109.6 ?
C2A C3A H3A1 . . 109.6 ?
C3A C4A C5A . . 111.52(9) ?
C3A C4A H4A1 . . 109.3 ?
C5A C4A H4A1 . . 109.3 ?
C3A C4A H4A2 . . 109.3 ?
C5A C4A H4A2 . . 109.3 ?
H4A1 C4A H4A2 . . 108.0 ?
C6A C5A C4A . . 112.20(9) ?
C6A C5A C10A . . 111.29(8) ?
C4A C5A C10A . . 112.67(10) ?
C6A C5A H5A1 . . 106.7 ?
C4A C5A H5A1 . . 106.7 ?
C10A C5A H5A1 . . 106.7 ?
C7A C6A C5A . . 114.72(8) ?
C7A C6A H6A1 . . 108.6 ?
C5A C6A H6A1 . . 108.6 ?
C7A C6A H6A2 . . 108.6 ?
C5A C6A H6A2 . . 108.6 ?
H6A1 C6A H6A2 . . 107.6 ?
O71A C7A C6A . . 110.02(9) ?
O71A C7A C8A . . 108.44(9) ?
C6A C7A C8A . . 113.09(8) ?
O71A C7A H7A1 . . 108.4 ?
C6A C7A H7A1 . . 108.4 ?
C8A C7A H7A1 . . 108.4 ?
C7A C8A C14A . . 113.96(7) ?
C7A C8A C9A . . 113.31(8) ?
C14A C8A C9A . . 108.50(7) ?
C7A C8A H8A1 . . 106.9 ?
C14A C8A H8A1 . . 106.9 ?
C9A C8A H8A1 . . 106.9 ?
C11A C9A C8A . . 110.50(8) ?
C11A C9A C10A . . 112.06(7) ?
C8A C9A C10A . . 112.28(7) ?
C11A C9A H9A1 . . 107.2 ?
C8A C9A H9A1 . . 107.2 ?
C10A C9A H9A1 . . 107.2 ?
C19A C10A C1A . . 106.58(9) ?
C19A C10A C5A . . 109.70(10) ?
C1A C10A C5A . . 107.98(8) ?
C19A C10A C9A . . 111.75(8) ?
C1A C10A C9A . . 112.36(8) ?
C5A C10A C9A . . 108.39(7) ?
C12A C11A C9A . . 115.53(7) ?
C12A C11A H11A1 . . 108.4 ?
C9A C11A H11A1 . . 108.4 ?
C12A C11A H11A2 . . 108.4 ?
C9A C11A H11A2 . . 108.4 ?
H11A1 C11A H11A2 . . 107.5 ?
O51A C12A C11A . . 110.15(9) ?
O51A C12A C13A . . 107.55(8) ?
C11A C12A C13A . . 112.33(8) ?
O51A C12A H12A1 . . 108.9 ?
C11A C12A H12A1 . . 108.9 ?
C13A C12A H12A1 . . 108.9 ?
C12A C13A C18A . . 108.91(9) ?
C12A C13A C14A . . 108.25(7) ?
C18A C13A C14A . . 112.69(10) ?
C12A C13A C17A . . 116.06(8) ?
C18A C13A C17A . . 110.34(8) ?
C14A C13A C17A . . 100.45(7) ?
C8A C14A C15A . . 119.69(9) ?
C8A C14A C13A . . 112.85(7) ?
C15A C14A C13A . . 103.62(8) ?
C8A C14A H14A1 . . 106.6 ?
C15A C14A H14A1 . . 106.6 ?
C13A C14A H14A1 . . 106.6 ?
C14A C15A C16A . . 103.80(9) ?
C14A C15A H15A1 . . 111.0 ?
C16A C15A H15A1 . . 111.0 ?
C14A C15A H15A2 . . 111.0 ?
C16A C15A H15A2 . . 111.0 ?
H15A1 C15A H15A2 . . 109.0 ?
C15A C16A C17A . . 107.11(8) ?
C15A C16A H16A1 . . 110.3 ?
C17A C16A H16A1 . . 110.3 ?
C15A C16A H16A2 . . 110.3 ?
C17A C16A H16A2 . . 110.3 ?
H16A1 C16A H16A2 . . 108.5 ?
C20A C17A C13A . . 119.07(8) ?
C20A C17A C16A . . 112.51(8) ?
C13A C17A C16A . . 102.90(7) ?
C20A C17A H17A1 . . 107.2 ?
C13A C17A H17A1 . . 107.2 ?
C16A C17A H17A1 . . 107.2 ?
C13A C18A H18A1 . . 109.5 ?
C13A C18A H18A2 . . 109.5 ?
H18A1 C18A H18A2 . . 109.5 ?
C13A C18A H18A3 . . 109.5 ?
H18A1 C18A H18A3 . . 109.5 ?
H18A2 C18A H18A3 . . 109.5 ?
C10A C19A H19A1 . . 109.5 ?
C10A C19A H19A2 . . 109.5 ?
H19A1 C19A H19A2 . . 109.5 ?
C10A C19A H19A3 . . 109.5 ?
H19A1 C19A H19A3 . . 109.5 ?
H19A2 C19A H19A3 . . 109.5 ?
C21A C20A C17A . . 114.83(9) ?
C21A C20A C22A . . 109.53(9) ?
C17A C20A C22A . . 110.30(9) ?
C21A C20A H20A1 . . 107.3 ?
C17A C20A H20A1 . . 107.3 ?
C22A C20A H20A1 . . 107.3 ?
C20A C21A H21A1 . . 109.5 ?
C20A C21A H21A2 . . 109.5 ?
H21A1 C21A H21A2 . . 109.5 ?
C20A C21A H21A3 . . 109.5 ?
H21A1 C21A H21A3 . . 109.5 ?
H21A2 C21A H21A3 . . 109.5 ?
C23A C22A C20A . . 114.61(8) ?
C23A C22A H22A1 . . 108.6 ?
C20A C22A H22A1 . . 108.6 ?
C23A C22A H22A2 . . 108.6 ?
C20A C22A H22A2 . . 108.6 ?
H22A1 C22A H22A2 . . 107.6 ?
C24A C23A C22A . . 113.56(9) ?
C24A C23A H23A1 . . 108.9 ?
C22A C23A H23A1 . . 108.9 ?
C24A C23A H23A2 . . 108.9 ?
C22A C23A H23A2 . . 108.9 ?
H23A1 C23A H23A2 . . 107.7 ?
C23A C24A S25A . . 115.45(10) ?
C23A C24A H24A1 . . 108.4 ?
S25A C24A H24A1 . . 108.4 ?
C23A C24A H24A2 . . 108.4 ?
S25A C24A H24A2 . . 108.4 ?
H24A1 C24A H24A2 . . 107.5 ?
C24A S25A S25B . . 103.11(6) ?
C32A O31A C3A . . 116.21(9) ?
O33A C32A O31A . . 124.66(11) ?
O33A C32A C34A . . 122.71(11) ?
O31A C32A C34A . . 112.63(10) ?
C35A C34A C39A . . 120.46(10) ?
C35A C34A C32A . . 117.08(10) ?
C39A C34A C32A . . 122.46(10) ?
C36A C35A C34A . . 120.46(11) ?
C36A C35A H35A1 . . 119.8 ?
C34A C35A H35A1 . . 119.8 ?
C37A C36A C35A . . 117.93(11) ?
C37A C36A H36A1 . . 121.0 ?
C35A C36A H36A1 . . 121.0 ?
C36A C37A C38A . . 123.20(11) ?
C36A C37A N40A . . 118.18(11) ?
C38A C37A N40A . . 118.62(11) ?
C37A C38A C39A . . 118.24(11) ?
C37A C38A H38A1 . . 120.9 ?
C39A C38A H38A1 . . 120.9 ?
C38A C39A C34A . . 119.70(11) ?
C38A C39A H39A1 . . 120.2 ?
C34A C39A H39A1 . . 120.2 ?
O41A N40A O42A . . 124.46(12) ?
O41A N40A C37A . . 118.10(12) ?
O42A N40A C37A . . 117.44(11) ?
C52A O51A C12A . . 116.93(9) ?
O53A C52A O51A . . 124.81(11) ?
O53A C52A C54A . . 123.50(11) ?
O51A C52A C54A . . 111.68(9) ?
C55A C54A C59A . . 119.89(11) ?
C55A C54A C52A . . 118.49(10) ?
C59A C54A C52A . . 121.62(10) ?
C56A C55A C54A . . 120.32(13) ?
C56A C55A H55A1 . . 119.8 ?
C54A C55A H55A1 . . 119.8 ?
C57A C56A C55A . . 118.62(12) ?
C57A C56A H56A1 . . 120.7 ?
C55A C56A H56A1 . . 120.7 ?
C56A C57A C58A . . 122.31(12) ?
C56A C57A N60A . . 119.81(13) ?
C58A C57A N60A . . 117.81(13) ?
C57A C58A C59A . . 118.44(12) ?
C57A C58A H58A1 . . 120.8 ?
C59A C58A H58A1 . . 120.8 ?
C58A C59A C54A . . 120.20(11) ?
C58A C59A H59A1 . . 119.9 ?
C54A C59A H59A1 . . 119.9 ?
C62A N60A O61A . . 125.17(14) ?
C62A N60A C57A . . 117.71(13) ?
O61A N60A C57A . . 117.12(14) ?
C72A O71A C7A . . 114.66(9) ?
O73A C72A O71A . . 124.60(10) ?
O73A C72A C74A . . 122.69(9) ?
O71A C72A C74A . . 112.70(10) ?
C79A C74A C75A . . 120.42(9) ?
C79A C74A C72A . . 122.62(9) ?
C75A C74A C72A . . 116.92(10) ?
C76A C75A C74A . . 120.83(11) ?
C76A C75A H75A1 . . 119.6 ?
C74A C75A H75A1 . . 119.6 ?
C75A C76A C77A . . 117.60(10) ?
C75A C76A H76A1 . . 121.2 ?
C77A C76A H76A1 . . 121.2 ?
C78A C77A C76A . . 122.86(10) ?
C78A C77A N80A . . 118.28(11) ?
C76A C77A N80A . . 118.83(10) ?
C77A C78A C79A . . 119.02(11) ?
C77A C78A H78A1 . . 120.5 ?
C79A C78A H78A1 . . 120.5 ?
C74A C79A C78A . . 119.16(9) ?
C74A C79A H79A1 . . 120.4 ?
C78A C79A H79A1 . . 120.4 ?
O81A N80A C82A . . 124.05(11) ?
O81A N80A C77A . . 118.34(12) ?
C82A N80A C77A . . 117.60(11) ?
C2B C1B C10B . . 114.75(8) ?
C2B C1B H1B1 . . 108.6 ?
C10B C1B H1B1 . . 108.6 ?
C2B C1B H1B2 . . 108.6 ?
C10B C1B H1B2 . . 108.6 ?
H1B1 C1B H1B2 . . 107.6 ?
C3B C2B C1B . . 108.82(11) ?
C3B C2B H2B1 . . 109.9 ?
C1B C2B H2B1 . . 109.9 ?
C3B C2B H2B2 . . 109.9 ?
C1B C2B H2B2 . . 109.9 ?
H2B1 C2B H2B2 . . 108.3 ?
O31B C3B C2B . . 110.92(10) ?
O31B C3B C4B . . 104.93(9) ?
C2B C3B C4B . . 111.29(8) ?
O31B C3B H3B1 . . 109.9 ?
C2B C3B H3B1 . . 109.9 ?
C4B C3B H3B1 . . 109.9 ?
C3B C4B C5B . . 112.08(9) ?
C3B C4B H4B1 . . 109.2 ?
C5B C4B H4B1 . . 109.2 ?
C3B C4B H4B2 . . 109.2 ?
C5B C4B H4B2 . . 109.2 ?
H4B1 C4B H4B2 . . 107.9 ?
C6B C5B C4B . . 111.52(9) ?
C6B C5B C10B . . 111.87(8) ?
C4B C5B C10B . . 112.70(10) ?
C6B C5B H5B1 . . 106.8 ?
C4B C5B H5B1 . . 106.8 ?
C10B C5B H5B1 . . 106.8 ?
C7B C6B C5B . . 114.58(9) ?
C7B C6B H6B1 . . 108.6 ?
C5B C6B H6B1 . . 108.6 ?
C7B C6B H6B2 . . 108.6 ?
C5B C6B H6B2 . . 108.6 ?
H6B1 C6B H6B2 . . 107.6 ?
O71B C7B C6B . . 110.40(8) ?
O71B C7B C8B . . 106.52(9) ?
C6B C7B C8B . . 113.67(7) ?
O71B C7B H7B1 . . 108.7 ?
C6B C7B H7B1 . . 108.7 ?
C8B C7B H7B1 . . 108.7 ?
C14B C8B C7B . . 111.68(7) ?
C14B C8B C9B . . 110.21(9) ?
C7B C8B C9B . . 111.02(8) ?
C14B C8B H8B1 . . 107.9 ?
C7B C8B H8B1 . . 107.9 ?
C9B C8B H8B1 . . 107.9 ?
C11B C9B C8B . . 111.59(8) ?
C11B C9B C10B . . 113.28(7) ?
C8B C9B C10B . . 110.87(9) ?
C11B C9B H9B1 . . 106.9 ?
C8B C9B H9B1 . . 106.9 ?
C10B C9B H9B1 . . 106.9 ?
C1B C10B C19B . . 105.93(9) ?
C1B C10B C5B . . 107.81(8) ?
C19B C10B C5B . . 109.74(10) ?
C1B C10B C9B . . 112.71(9) ?
C19B C10B C9B . . 111.86(8) ?
C5B C10B C9B . . 108.68(7) ?
C12B C11B C9B . . 114.90(7) ?
C12B C11B H11B1 . . 108.5 ?
C9B C11B H11B1 . . 108.5 ?
C12B C11B H11B2 . . 108.5 ?
C9B C11B H11B2 . . 108.5 ?
H11B1 C11B H11B2 . . 107.5 ?
O51B C12B C11B . . 109.49(8) ?
O51B C12B C13B . . 107.72(8) ?
C11B C12B C13B . . 112.41(8) ?
O51B C12B H12B1 . . 109.1 ?
C11B C12B H12B1 . . 109.1 ?
C13B C12B H12B1 . . 109.1 ?
C12B C13B C18B . . 107.87(8) ?
C12B C13B C14B . . 108.11(8) ?
C18B C13B C14B . . 113.08(10) ?
C12B C13B C17B . . 118.04(8) ?
C18B C13B C17B . . 110.11(7) ?
C14B C13B C17B . . 99.58(7) ?
C8B C14B C15B . . 118.19(9) ?
C8B C14B C13B . . 113.85(7) ?
C15B C14B C13B . . 104.19(8) ?
C8B C14B H14B1 . . 106.6 ?
C15B C14B H14B1 . . 106.6 ?
C13B C14B H14B1 . . 106.6 ?
C14B C15B C16B . . 103.75(10) ?
C14B C15B H15B1 . . 111.0 ?
C16B C15B H15B1 . . 111.0 ?
C14B C15B H15B2 . . 111.0 ?
C16B C15B H15B2 . . 111.0 ?
H15B1 C15B H15B2 . . 109.0 ?
C15B C16B C17B . . 107.02(8) ?
C15B C16B H16B1 . . 110.3 ?
C17B C16B H16B1 . . 110.3 ?
C15B C16B H16B2 . . 110.3 ?
C17B C16B H16B2 . . 110.3 ?
H16B1 C16B H16B2 . . 108.6 ?
C20B C17B C16B . . 112.37(8) ?
C20B C17B C13B . . 119.07(8) ?
C16B C17B C13B . . 102.62(7) ?
C20B C17B H17B1 . . 107.4 ?
C16B C17B H17B1 . . 107.4 ?
C13B C17B H17B1 . . 107.4 ?
C13B C18B H18B1 . . 109.5 ?
C13B C18B H18B2 . . 109.5 ?
H18B1 C18B H18B2 . . 109.5 ?
C13B C18B H18B3 . . 109.5 ?
H18B1 C18B H18B3 . . 109.5 ?
H18B2 C18B H18B3 . . 109.5 ?
C10B C19B H19B1 . . 109.5 ?
C10B C19B H19B2 . . 109.5 ?
H19B1 C19B H19B2 . . 109.5 ?
C10B C19B H19B3 . . 109.5 ?
H19B1 C19B H19B3 . . 109.5 ?
H19B2 C19B H19B3 . . 109.5 ?
C21B C20B C17B . . 112.43(8) ?
C21B C20B C22B . . 110.36(9) ?
C17B C20B C22B . . 111.56(9) ?
C21B C20B H20B1 . . 107.4 ?
C17B C20B H20B1 . . 107.4 ?
C22B C20B H20B1 . . 107.4 ?
C20B C21B H21B1 . . 109.5 ?
C20B C21B H21B2 . . 109.5 ?
H21B1 C21B H21B2 . . 109.5 ?
C20B C21B H21B3 . . 109.5 ?
H21B1 C21B H21B3 . . 109.5 ?
H21B2 C21B H21B3 . . 109.5 ?
C23B C22B C20B . . 114.70(8) ?
C23B C22B H22B1 . . 108.6 ?
C20B C22B H22B1 . . 108.6 ?
C23B C22B H22B2 . . 108.6 ?
C20B C22B H22B2 . . 108.6 ?
H22B1 C22B H22B2 . . 107.6 ?
C24B C23B C22B . . 113.25(9) ?
C24B C23B H23B1 . . 108.9 ?
C22B C23B H23B1 . . 108.9 ?
C24B C23B H23B2 . . 108.9 ?
C22B C23B H23B2 . . 108.9 ?
H23B1 C23B H23B2 . . 107.7 ?
C23B C24B S25B . . 115.74(9) ?
C23B C24B H24B1 . . 108.3 ?
S25B C24B H24B1 . . 108.3 ?
C23B C24B H24B2 . . 108.3 ?
S25B C24B H24B2 . . 108.3 ?
H24B1 C24B H24B2 . . 107.4 ?
C24B S25B S25A . . 103.22(5) ?
C32B O31B C3B . . 117.32(9) ?
O33B C32B O31B . . 125.14(11) ?
O33B C32B C34B . . 123.48(10) ?
O31B C32B C34B . . 111.38(10) ?
C35B C34B C39B . . 120.07(10) ?
C35B C34B C32B . . 118.28(10) ?
C39B C34B C32B . . 121.64(10) ?
C36B C35B C34B . . 120.50(10) ?
C36B C35B H35B1 . . 119.7 ?
C34B C35B H35B1 . . 119.7 ?
C37B C36B C35B . . 118.06(11) ?
C37B C36B H36B1 . . 121.0 ?
C35B C36B H36B1 . . 121.0 ?
C36B C37B C38B . . 123.15(11) ?
C36B C37B N40B . . 118.84(11) ?
C38B C37B N40B . . 118.01(11) ?
C37B C38B C39B . . 118.08(11) ?
C37B C38B H38B1 . . 121.0 ?
C39B C38B H38B1 . . 121.0 ?
C38B C39B C34B . . 120.14(11) ?
C38B C39B H39B1 . . 119.9 ?
C34B C39B H39B1 . . 119.9 ?
O41B N40B O42B . . 124.11(13) ?
O41B N40B C37B . . 118.62(12) ?
O42B N40B C37B . . 117.26(13) ?
C52B O51B C12B . . 116.73(8) ?
O53B C52B O51B . . 124.68(9) ?
O53B C52B C54B . . 123.20(11) ?
O51B C52B C54B . . 112.10(8) ?
C59B C54B C55B . . 120.46(9) ?
C59B C54B C52B . . 121.58(10) ?
C55B C54B C52B . . 117.94(9) ?
C56B C55B C54B . . 119.89(10) ?
C56B C55B H55B1 . . 120.1 ?
C54B C55B H55B1 . . 120.1 ?
C57B C56B C55B . . 118.29(11) ?
C57B C56B H56B1 . . 120.9 ?
C55B C56B H56B1 . . 120.9 ?
C56B C57B C58B . . 123.01(9) ?
C56B C57B N60B . . 119.28(11) ?
C58B C57B N60B . . 117.69(10) ?
C57B C58B C59B . . 118.40(9) ?
C57B C58B H58B1 . . 120.8 ?
C59B C58B H58B1 . . 120.8 ?
C54B C59B C58B . . 119.88(10) ?
C54B C59B H59B1 . . 120.1 ?
C58B C59B H59B1 . . 120.1 ?
O61B N60B O62B . . 124.39(11) ?
O61B N60B C57B . . 117.81(12) ?
O62B N60B C57B . . 117.79(12) ?
C72B O71B C7B . . 116.59(9) ?
O73B C72B O71B . . 124.85(10) ?
O73B C72B C74B . . 123.41(9) ?
O71B C72B C74B . . 111.75(10) ?
C75B C74B C79B . . 120.57(9) ?
C75B C74B C72B . . 117.38(10) ?
C79B C74B C72B . . 122.06(9) ?
C76B C75B C74B . . 120.64(11) ?
C76B C75B H75B1 . . 119.7 ?
C74B C75B H75B1 . . 119.7 ?
C77B C76B C75B . . 117.86(10) ?
C77B C76B H76B1 . . 121.1 ?
C75B C76B H76B1 . . 121.1 ?
C76B C77B C78B . . 122.93(9) ?
C76B C77B N80B . . 118.70(10) ?
C78B C77B N80B . . 118.37(11) ?
C77B C78B C79B . . 118.61(11) ?
C77B C78B H78B1 . . 120.7 ?
C79B C78B H78B1 . . 120.7 ?
C78B C79B C74B . . 119.40(9) ?
C78B C79B H79B1 . . 120.3 ?
C74B C79B H79B1 . . 120.3 ?
O81B N80B O82B . . 124.27(11) ?
O81B N80B C77B . . 117.80(12) ?
O82B N80B C77B . . 117.93(10) ?
C2C C1C C10C . . 114.71(10) ?
C2C C1C H1C1 . . 108.6 ?
C10C C1C H1C1 . . 108.6 ?
C2C C1C H1C2 . . 108.6 ?
C10C C1C H1C2 . . 108.6 ?
H1C1 C1C H1C2 . . 107.6 ?
C3C C2C C1C . . 109.40(11) ?
C3C C2C H2C1 . . 109.8 ?
C1C C2C H2C1 . . 109.8 ?
C3C C2C H2C2 . . 109.8 ?
C1C C2C H2C2 . . 109.8 ?
H2C1 C2C H2C2 . . 108.2 ?
O31C C3C C4C . . 105.41(11) ?
O31C C3C C2C . . 108.22(10) ?
C4C C3C C2C . . 111.52(9) ?
O31C C3C H3C1 . . 110.5 ?
C4C C3C H3C1 . . 110.5 ?
C2C C3C H3C1 . . 110.5 ?
C3C C4C C5C . . 111.97(11) ?
C3C C4C H4C1 . . 109.2 ?
C5C C4C H4C1 . . 109.2 ?
C3C C4C H4C2 . . 109.2 ?
C5C C4C H4C2 . . 109.2 ?
H4C1 C4C H4C2 . . 107.9 ?
C4C C5C C6C . . 111.13(10) ?
C4C C5C C10C . . 112.97(10) ?
C6C C5C C10C . . 112.13(9) ?
C4C C5C H5C1 . . 106.7 ?
C6C C5C H5C1 . . 106.7 ?
C10C C5C H5C1 . . 106.7 ?
C7C C6C C5C . . 114.46(8) ?
C7C C6C H6C1 . . 108.6 ?
C5C C6C H6C1 . . 108.6 ?
C7C C6C H6C2 . . 108.6 ?
C5C C6C H6C2 . . 108.6 ?
H6C1 C6C H6C2 . . 107.6 ?
O71C C7C C6C . . 108.99(10) ?
O71C C7C C8C . . 107.73(9) ?
C6C C7C C8C . . 112.62(9) ?
O71C C7C H7C1 . . 109.1 ?
C6C C7C H7C1 . . 109.1 ?
C8C C7C H7C1 . . 109.1 ?
C14C C8C C7C . . 112.19(8) ?
C14C C8C C9C . . 110.02(8) ?
C7C C8C C9C . . 111.69(8) ?
C14C C8C H8C1 . . 107.6 ?
C7C C8C H8C1 . . 107.6 ?
C9C C8C H8C1 . . 107.6 ?
C11C C9C C8C . . 111.42(8) ?
C11C C9C C10C . . 112.57(8) ?
C8C C9C C10C . . 110.56(8) ?
C11C C9C H9C1 . . 107.3 ?
C8C C9C H9C1 . . 107.3 ?
C10C C9C H9C1 . . 107.3 ?
C19C C10C C1C . . 105.83(10) ?
C19C C10C C5C . . 109.85(9) ?
C1C C10C C5C . . 107.57(9) ?
C19C C10C C9C . . 111.14(10) ?
C1C C10C C9C . . 113.43(8) ?
C5C C10C C9C . . 108.91(8) ?
C12C C11C C9C . . 115.86(8) ?
C12C C11C H11C1 . . 108.3 ?
C9C C11C H11C1 . . 108.3 ?
C12C C11C H11C2 . . 108.3 ?
C9C C11C H11C2 . . 108.3 ?
H11C1 C11C H11C2 . . 107.4 ?
O51C C12C C13C . . 107.54(9) ?
O51C C12C C11C . . 110.11(10) ?
C13C C12C C11C . . 112.48(8) ?
O51C C12C H12C1 . . 108.9 ?
C13C C12C H12C1 . . 108.9 ?
C11C C12C H12C1 . . 108.9 ?
C12C C13C C18C . . 108.21(9) ?
C12C C13C C14C . . 108.09(8) ?
C18C C13C C14C . . 112.95(10) ?
C12C C13C C17C . . 117.34(8) ?
C18C C13C C17C . . 110.47(10) ?
C14C C13C C17C . . 99.68(8) ?
C8C C14C C15C . . 118.09(9) ?
C8C C14C C13C . . 113.34(8) ?
C15C C14C C13C . . 103.92(8) ?
C8C C14C H14C1 . . 107.0 ?
C15C C14C H14C1 . . 107.0 ?
C13C C14C H14C1 . . 107.0 ?
C14C C15C C16C . . 104.00(10) ?
C14C C15C H15C1 . . 111.0 ?
C16C C15C H15C1 . . 111.0 ?
C14C C15C H15C2 . . 111.0 ?
C16C C15C H15C2 . . 111.0 ?
H15C1 C15C H15C2 . . 109.0 ?
C15C C16C C17C . . 106.90(9) ?
C15C C16C H16C1 . . 110.3 ?
C17C C16C H16C1 . . 110.3 ?
C15C C16C H16C2 . . 110.3 ?
C17C C16C H16C2 . . 110.3 ?
H16C1 C16C H16C2 . . 108.6 ?
C20C C17C C16C . . 112.51(10) ?
C20C C17C C13C . . 119.31(8) ?
C16C C17C C13C . . 102.97(9) ?
C20C C17C H17C1 . . 107.1 ?
C16C C17C H17C1 . . 107.1 ?
C13C C17C H17C1 . . 107.1 ?
C13C C18C H18C1 . . 109.5 ?
C13C C18C H18C2 . . 109.5 ?
H18C1 C18C H18C2 . . 109.5 ?
C13C C18C H18C3 . . 109.5 ?
H18C1 C18C H18C3 . . 109.5 ?
H18C2 C18C H18C3 . . 109.5 ?
C10C C19C H19C1 . . 109.5 ?
C10C C19C H19C2 . . 109.5 ?
H19C1 C19C H19C2 . . 109.5 ?
C10C C19C H19C3 . . 109.5 ?
H19C1 C19C H19C3 . . 109.5 ?
H19C2 C19C H19C3 . . 109.5 ?
C21C C20C C17C . . 114.12(11) ?
C21C C20C C22C . . 110.26(11) ?
C17C C20C C22C . . 110.58(10) ?
C21C C20C H20C1 . . 107.2 ?
C17C C20C H20C1 . . 107.2 ?
C22C C20C H20C1 . . 107.2 ?
C20C C21C H21C1 . . 109.5 ?
C20C C21C H21C2 . . 109.5 ?
H21C1 C21C H21C2 . . 109.5 ?
C20C C21C H21C3 . . 109.5 ?
H21C1 C21C H21C3 . . 109.5 ?
H21C2 C21C H21C3 . . 109.5 ?
C23C C22C C20C . . 114.57(11) ?
C23C C22C H22C1 . . 108.6 ?
C20C C22C H22C1 . . 108.6 ?
C23C C22C H22C2 . . 108.6 ?
C20C C22C H22C2 . . 108.6 ?
H22C1 C22C H22C2 . . 107.6 ?
C24C C23C C22C . . 111.51(11) ?
C24C C23C H23C1 . . 109.3 ?
C22C C23C H23C1 . . 109.3 ?
C24C C23C H23C2 . . 109.3 ?
C22C C23C H23C2 . . 109.3 ?
H23C1 C23C H23C2 . . 108.0 ?
C23C C24C S25C . . 113.58(10) ?
C23C C24C H24C1 . . 108.9 ?
S25C C24C H24C1 . . 108.9 ?
C23C C24C H24C2 . . 108.9 ?
S25C C24C H24C2 . . 108.9 ?
H24C1 C24C H24C2 . . 107.7 ?
C24C S25C S25D . . 103.76(6) ?
C32C O31C C3C . . 118.77(10) ?
O33C C32C O31C . . 126.05(11) ?
O33C C32C C34C . . 122.97(11) ?
O31C C32C C34C . . 110.96(10) ?
C35C C34C C39C . . 120.08(10) ?
C35C C34C C32C . . 118.14(10) ?
C39C C34C C32C . . 121.69(10) ?
C36C C35C C34C . . 120.46(11) ?
C36C C35C H35C1 . . 119.8 ?
C34C C35C H35C1 . . 119.8 ?
C37C C36C C35C . . 117.94(10) ?
C37C C36C H36C1 . . 121.0 ?
C35C C36C H36C1 . . 121.0 ?
C36C C37C C38C . . 123.07(10) ?
C36C C37C N40C . . 119.00(10) ?
C38C C37C N40C . . 117.93(10) ?
C39C C38C C37C . . 118.13(10) ?
C39C C38C H38C1 . . 120.9 ?
C37C C38C H38C1 . . 120.9 ?
C38C C39C C34C . . 120.32(10) ?
C38C C39C H39C1 . . 119.8 ?
C34C C39C H39C1 . . 119.8 ?
O41C N40C O42C . . 123.33(11) ?
O41C N40C C37C . . 118.29(11) ?
O42C N40C C37C . . 118.38(10) ?
C52C O51C C12C . . 116.53(8) ?
O53C C52C O51C . . 125.16(10) ?
O53C C52C C54C . . 122.36(11) ?
O51C C52C C54C . . 112.48(8) ?
C59C C54C C55C . . 120.53(9) ?
C59C C54C C52C . . 121.85(11) ?
C55C C54C C52C . . 117.62(9) ?
C56C C55C C54C . . 120.07(9) ?
C56C C55C H55C1 . . 120.0 ?
C54C C55C H55C1 . . 120.0 ?
C57C C56C C55C . . 118.32(11) ?
C57C C56C H56C1 . . 120.8 ?
C55C C56C H56C1 . . 120.8 ?
C58C C57C C56C . . 122.68(9) ?
C58C C57C N60C . . 118.48(9) ?
C56C C57C N60C . . 118.75(11) ?
C57C C58C C59C . . 118.68(9) ?
C57C C58C H58C1 . . 120.7 ?
C59C C58C H58C1 . . 120.7 ?
C58C C59C C54C . . 119.62(11) ?
C58C C59C H59C1 . . 120.2 ?
C54C C59C H59C1 . . 120.2 ?
O61C N60C O62C . . 124.42(10) ?
O61C N60C C57C . . 118.31(10) ?
O62C N60C C57C . . 117.22(11) ?
C72C O71C C7C . . 117.91(10) ?
O73C C72C O71C . . 125.30(10) ?
O73C C72C C74C . . 123.04(10) ?
O71C C72C C74C . . 111.67(10) ?
C75C C74C C79C . . 120.18(10) ?
C75C C74C C72C . . 118.09(10) ?
C79C C74C C72C . . 121.73(9) ?
C76C C75C C74C . . 120.65(11) ?
C76C C75C H75C1 . . 119.7 ?
C74C C75C H75C1 . . 119.7 ?
C77C C76C C75C . . 117.76(10) ?
C77C C76C H76C1 . . 121.1 ?
C75C C76C H76C1 . . 121.1 ?
C78C C77C C76C . . 122.96(9) ?
C78C C77C N80C . . 118.09(11) ?
C76C C77C N80C . . 118.89(10) ?
C77C C78C C79C . . 118.66(11) ?
C77C C78C H78C1 . . 120.7 ?
C79C C78C H78C1 . . 120.7 ?
C78C C79C C74C . . 119.76(10) ?
C78C C79C H79C1 . . 120.1 ?
C74C C79C H79C1 . . 120.1 ?
O81C N80C O82C . . 124.22(11) ?
O81C N80C C77C . . 117.94(11) ?
O82C N80C C77C . . 117.83(9) ?
C2D C1D C10D . . 114.76(9) ?
C2D C1D H1D1 . . 108.6 ?
C10D C1D H1D1 . . 108.6 ?
C2D C1D H1D2 . . 108.6 ?
C10D C1D H1D2 . . 108.6 ?
H1D1 C1D H1D2 . . 107.6 ?
C3D C2D C1D . . 108.61(11) ?
C3D C2D H2D1 . . 110.0 ?
C1D C2D H2D1 . . 110.0 ?
C3D C2D H2D2 . . 110.0 ?
C1D C2D H2D2 . . 110.0 ?
H2D1 C2D H2D2 . . 108.3 ?
O31D C3D C2D . . 110.13(10) ?
O31D C3D C4D . . 105.16(10) ?
C2D C3D C4D . . 111.26(9) ?
O31D C3D H3D1 . . 110.1 ?
C2D C3D H3D1 . . 110.1 ?
C4D C3D H3D1 . . 110.1 ?
C3D C4D C5D . . 110.91(10) ?
C3D C4D H4D1 . . 109.5 ?
C5D C4D H4D1 . . 109.5 ?
C3D C4D H4D2 . . 109.5 ?
C5D C4D H4D2 . . 109.5 ?
H4D1 C4D H4D2 . . 108.0 ?
C6D C5D C4D . . 111.20(10) ?
C6D C5D C10D . . 112.36(8) ?
C4D C5D C10D . . 113.20(10) ?
C6D C5D H5D1 . . 106.5 ?
C4D C5D H5D1 . . 106.5 ?
C10D C5D H5D1 . . 106.5 ?
C7D C6D C5D . . 114.32(8) ?
C7D C6D H6D1 . . 108.7 ?
C5D C6D H6D1 . . 108.7 ?
C7D C6D H6D2 . . 108.7 ?
C5D C6D H6D2 . . 108.7 ?
H6D1 C6D H6D2 . . 107.6 ?
O71D C7D C6D . . 110.53(10) ?
O71D C7D C8D . . 106.62(8) ?
C6D C7D C8D . . 112.35(9) ?
O71D C7D H7D1 . . 109.1 ?
C6D C7D H7D1 . . 109.1 ?
C8D C7D H7D1 . . 109.1 ?
C14D C8D C7D . . 112.02(8) ?
C14D C8D C9D . . 110.17(7) ?
C7D C8D C9D . . 112.17(8) ?
C14D C8D H8D1 . . 107.4 ?
C7D C8D H8D1 . . 107.4 ?
C9D C8D H8D1 . . 107.4 ?
C11D C9D C8D . . 110.96(8) ?
C11D C9D C10D . . 112.94(8) ?
C8D C9D C10D . . 110.77(7) ?
C11D C9D H9D1 . . 107.3 ?
C8D C9D H9D1 . . 107.3 ?
C10D C9D H9D1 . . 107.3 ?
C19D C10D C1D . . 105.86(10) ?
C19D C10D C5D . . 108.74(9) ?
C1D C10D C5D . . 108.08(8) ?
C19D C10D C9D . . 111.54(9) ?
C1D C10D C9D . . 113.05(8) ?
C5D C10D C9D . . 109.41(8) ?
C12D C11D C9D . . 115.33(7) ?
C12D C11D H11D1 . . 108.4 ?
C9D C11D H11D1 . . 108.4 ?
C12D C11D H11D2 . . 108.4 ?
C9D C11D H11D2 . . 108.4 ?
H11D1 C11D H11D2 . . 107.5 ?
O51D C12D C11D . . 108.50(9) ?
O51D C12D C13D . . 107.75(8) ?
C11D C12D C13D . . 111.87(7) ?
O51D C12D H12D1 . . 109.6 ?
C11D C12D H12D1 . . 109.6 ?
C13D C12D H12D1 . . 109.6 ?
C12D C13D C18D . . 108.29(8) ?
C12D C13D C14D . . 107.46(7) ?
C18D C13D C14D . . 112.60(8) ?
C12D C13D C17D . . 118.07(7) ?
C18D C13D C17D . . 109.98(9) ?
C14D C13D C17D . . 100.32(7) ?
C8D C14D C15D . . 117.48(8) ?
C8D C14D C13D . . 113.11(8) ?
C15D C14D C13D . . 104.16(7) ?
C8D C14D H14D1 . . 107.2 ?
C15D C14D H14D1 . . 107.2 ?
C13D C14D H14D1 . . 107.2 ?
C14D C15D C16D . . 104.17(8) ?
C14D C15D H15D1 . . 110.9 ?
C16D C15D H15D1 . . 110.9 ?
C14D C15D H15D2 . . 110.9 ?
C16D C15D H15D2 . . 110.9 ?
H15D1 C15D H15D2 . . 108.9 ?
C15D C16D C17D . . 107.12(8) ?
C15D C16D H16D1 . . 110.3 ?
C17D C16D H16D1 . . 110.3 ?
C15D C16D H16D2 . . 110.3 ?
C17D C16D H16D2 . . 110.3 ?
H16D1 C16D H16D2 . . 108.5 ?
C20D C17D C16D . . 111.36(8) ?
C20D C17D C13D . . 118.73(7) ?
C16D C17D C13D . . 102.82(7) ?
C20D C17D H17D1 . . 107.8 ?
C16D C17D H17D1 . . 107.8 ?
C13D C17D H17D1 . . 107.8 ?
C13D C18D H18D1 . . 109.5 ?
C13D C18D H18D2 . . 109.5 ?
H18D1 C18D H18D2 . . 109.5 ?
C13D C18D H18D3 . . 109.5 ?
H18D1 C18D H18D3 . . 109.5 ?
H18D2 C18D H18D3 . . 109.5 ?
C10D C19D H19D1 . . 109.5 ?
C10D C19D H19D2 . . 109.5 ?
H19D1 C19D H19D2 . . 109.5 ?
C10D C19D H19D3 . . 109.5 ?
H19D1 C19D H19D3 . . 109.5 ?
H19D2 C19D H19D3 . . 109.5 ?
C21D C20D C22D . . 110.49(9) ?
C21D C20D C17D . . 113.11(9) ?
C22D C20D C17D . . 111.75(8) ?
C21D C20D H20D1 . . 107.0 ?
C22D C20D H20D1 . . 107.0 ?
C17D C20D H20D1 . . 107.0 ?
C20D C21D H21D1 . . 109.5 ?
C20D C21D H21D2 . . 109.5 ?
H21D1 C21D H21D2 . . 109.5 ?
C20D C21D H21D3 . . 109.5 ?
H21D1 C21D H21D3 . . 109.5 ?
H21D2 C21D H21D3 . . 109.5 ?
C23D C22D C20D . . 115.41(11) ?
C23D C22D H22D1 . . 108.4 ?
C20D C22D H22D1 . . 108.4 ?
C23D C22D H22D2 . . 108.4 ?
C20D C22D H22D2 . . 108.4 ?
H22D1 C22D H22D2 . . 107.5 ?
C24D C23D C22D . . 110.82(13) ?
C24D C23D H23D1 . . 109.5 ?
C22D C23D H23D1 . . 109.5 ?
C24D C23D H23D2 . . 109.5 ?
C22D C23D H23D2 . . 109.5 ?
H23D1 C23D H23D2 . . 108.1 ?
C23D C24D S25D . . 113.75(13) ?
C23D C24D H24D1 . . 108.8 ?
S25D C24D H24D1 . . 108.8 ?
C23D C24D H24D2 . . 108.8 ?
S25D C24D H24D2 . . 108.8 ?
H24D1 C24D H24D2 . . 107.7 ?
C24D S25D S25C . . 103.56(5) ?
C32D O31D C3D . . 117.46(10) ?
O33D C32D O31D . . 125.74(11) ?
O33D C32D C34D . . 123.44(10) ?
O31D C32D C34D . . 110.82(11) ?
C35D C34D C39D . . 120.35(9) ?
C35D C34D C32D . . 117.91(10) ?
C39D C34D C32D . . 121.74(9) ?
C36D C35D C34D . . 120.26(11) ?
C36D C35D H35D1 . . 119.9 ?
C34D C35D H35D1 . . 119.9 ?
C37D C36D C35D . . 117.98(10) ?
C37D C36D H36D1 . . 121.0 ?
C35D C36D H36D1 . . 121.0 ?
C36D C37D C38D . . 123.19(9) ?
C36D C37D N40D . . 118.67(9) ?
C38D C37D N40D . . 118.14(10) ?
C39D C38D C37D . . 118.04(10) ?
C39D C38D H38D1 . . 121.0 ?
C37D C38D H38D1 . . 121.0 ?
C38D C39D C34D . . 120.16(9) ?
C38D C39D H39D1 . . 119.9 ?
C34D C39D H39D1 . . 119.9 ?
O41D N40D O42D . . 124.15(11) ?
O41D N40D C37D . . 117.98(11) ?
O42D N40D C37D . . 117.86(10) ?
C52D O51D C12D . . 116.97(8) ?
O53D C52D O51D . . 124.78(9) ?
O53D C52D C54D . . 123.15(10) ?
O51D C52D C54D . . 112.06(8) ?
C55D C54D C59D . . 120.56(8) ?
C55D C54D C52D . . 117.91(8) ?
C59D C54D C52D . . 121.52(9) ?
C56D C55D C54D . . 120.56(9) ?
C56D C55D H55D1 . . 119.7 ?
C54D C55D H55D1 . . 119.7 ?
C57D C56D C55D . . 117.66(10) ?
C57D C56D H56D1 . . 121.2 ?
C55D C56D H56D1 . . 121.2 ?
C56D C57D C58D . . 123.04(9) ?
C56D C57D N60D . . 119.27(10) ?
C58D C57D N60D . . 117.69(9) ?
C59D C58D C57D . . 118.85(9) ?
C59D C58D H58D1 . . 120.6 ?
C57D C58D H58D1 . . 120.6 ?
C58D C59D C54D . . 119.32(10) ?
C58D C59D H59D1 . . 120.3 ?
C54D C59D H59D1 . . 120.3 ?
O61D N60D O62D . . 123.99(10) ?
O61D N60D C57D . . 118.30(9) ?
O62D N60D C57D . . 117.70(10) ?
C72D O71D C7D . . 118.04(9) ?
O73D C72D O71D . . 125.16(10) ?
O73D C72D C74D . . 123.65(10) ?
O71D C72D C74D . . 111.17(10) ?
C75D C74D C79D . . 120.30(10) ?
C75D C74D C72D . . 118.21(10) ?
C79D C74D C72D . . 121.48(9) ?
C74D C75D C76D . . 120.31(11) ?
C74D C75D H75D1 . . 119.8 ?
C76D C75D H75D1 . . 119.8 ?
C77D C76D C75D . . 117.91(10) ?
C77D C76D H76D1 . . 121.0 ?
C75D C76D H76D1 . . 121.0 ?
C76D C77D C78D . . 123.08(10) ?
C76D C77D N80D . . 118.69(10) ?
C78D C77D N80D . . 118.22(12) ?
C77D C78D C79D . . 118.46(11) ?
C77D C78D H78D1 . . 120.8 ?
C79D C78D H78D1 . . 120.8 ?
C78D C79D C74D . . 119.92(10) ?
C78D C79D H79D1 . . 120.0 ?
C74D C79D H79D1 . . 120.0 ?
O81D N80D O82D . . 123.52(11) ?
O81D N80D C77D . . 118.07(13) ?
O82D N80D C77D . . 118.40(11) ?
C102 C101 H101A . . 109.5 ?
C102 C101 H101B . . 109.5 ?
H101A C101 H101B . . 109.5 ?
C102 C101 H101C . . 109.5 ?
H101A C101 H101C . . 109.5 ?
H101B C101 H101C . . 109.5 ?
O103 C102 O104 . . 123.76(13) ?
O103 C102 C101 . . 124.85(11) ?
O104 C102 C101 . . 111.36(11) ?
C102 O104 C105 . . 117.40(10) ?
O104 C105 C106 . . 108.00(11) ?
O104 C105 H105A . . 110.1 ?
C106 C105 H105A . . 110.1 ?
O104 C105 H105B . . 110.1 ?
C106 C105 H105B . . 110.1 ?
H105A C105 H105B . . 108.4 ?
C105 C106 H106A . . 109.5 ?
C105 C106 H106B . . 109.5 ?
H106A C106 H106B . . 109.5 ?
C105 C106 H106C . . 109.5 ?
H106A C106 H106C . . 109.5 ?
H106B C106 H106C . . 109.5 ?
C202 C201 H201A . . 109.5 ?
C202 C201 H201B . . 109.5 ?
H201A C201 H201B . . 109.5 ?
C202 C201 H201C . . 109.5 ?
H201A C201 H201C . . 109.5 ?
H201B C201 H201C . . 109.5 ?
O203 C202 O204 . . 120.64(15) ?
O203 C202 C201 . . 121.00(15) ?
O204 C202 C201 . . 118.36(15) ?
C202 O204 C205 . . 111.79(14) ?
O204 C205 C206 . . 107.92(15) ?
O204 C205 H205A . . 110.1 ?
C206 C205 H205A . . 110.1 ?
O204 C205 H205B . . 110.1 ?
C206 C205 H205B . . 110.1 ?
H205A C205 H205B . . 108.4 ?
C205 C206 H206A . . 109.5 ?
C205 C206 H206B . . 109.5 ?
H206A C206 H206B . . 109.5 ?
C205 C206 H206C . . 109.5 ?
H206A C206 H206C . . 109.5 ?
H206B C206 H206C . . 109.5 ?
C212 C211 H211A . . 109.5 ?
C212 C211 H211B . . 109.5 ?
H211A C211 H211B . . 109.5 ?
C212 C211 H211C . . 109.5 ?
H211A C211 H211C . . 109.5 ?
H211B C211 H211C . . 109.5 ?
O213 C212 O214 . . 120.29(15) ?
O213 C212 C211 . . 121.75(15) ?
O214 C212 C211 . . 117.96(14) ?
C212 O214 C215 . . 109.49(17) ?
O214 C215 C216 . . 109.50(16) ?
O214 C215 H215A . . 109.8 ?
C216 C215 H215A . . 109.8 ?
O214 C215 H215B . . 109.8 ?
C216 C215 H215B . . 109.8 ?
H215A C215 H215B . . 108.2 ?
C215 C216 H216A . . 109.5 ?
C215 C216 H216B . . 109.5 ?
H216A C216 H216B . . 109.5 ?
C215 C216 H216C . . 109.5 ?
H216A C216 H216C . . 109.5 ?
H216B C216 H216C . . 109.5 ?
C302 C301 H301A . . 109.5 ?
C302 C301 H301B . . 109.5 ?
H301A C301 H301B . . 109.5 ?
C302 C301 H301C . . 109.5 ?
H301A C301 H301C . . 109.5 ?
H301B C301 H301C . . 109.5 ?
C301 C302 C303 . . 111.09(16) ?
C301 C302 H302A . . 109.4 ?
C303 C302 H302A . . 109.4 ?
C301 C302 H302B . . 109.4 ?
C303 C302 H302B . . 109.4 ?
H302A C302 H302B . . 108.0 ?
C304 C303 C302 . . 110.30(15) ?
C304 C303 H303A . . 109.6 ?
C302 C303 H303A . . 109.6 ?
C304 C303 H303B . . 109.6 ?
C302 C303 H303B . . 109.6 ?
H303A C303 H303B . . 108.1 ?
C305 C304 C303 . . 111.70(15) ?
C305 C304 H304A . . 109.3 ?
C303 C304 H304A . . 109.3 ?
C305 C304 H304B . . 109.3 ?
C303 C304 H304B . . 109.3 ?
H304A C304 H304B . . 107.9 ?
C304 C305 C306 . . 110.43(16) ?
C304 C305 H305A . . 109.6 ?
C306 C305 H305A . . 109.6 ?
C304 C305 H305B . . 109.6 ?
C306 C305 H305B . . 109.6 ?
H305A C305 H305B . . 108.1 ?
C305 C306 H306A . . 109.5 ?
C305 C306 H306B . . 109.5 ?
H306A C306 H306B . . 109.5 ?
C305 C306 H306C . . 109.5 ?
H306A C306 H306C . . 109.5 ?
H306B C306 H306C . . 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 C2A . 1.5262(18) ?
C1A C10A . 1.5439(19) ?
C1A H1A1 . 0.9900 ?
C1A H1A2 . 0.9900 ?
C2A C3A . 1.5179(18) ?
C2A H2A1 . 0.9900 ?
C2A H2A2 . 0.9900 ?
C3A O31A . 1.4694(16) ?
C3A C4A . 1.514(2) ?
C3A H3A1 . 1.0000 ?
C4A C5A . 1.5435(17) ?
C4A H4A1 . 0.9900 ?
C4A H4A2 . 0.9900 ?
C5A C6A . 1.531(2) ?
C5A C10A . 1.5499(18) ?
C5A H5A1 . 1.0000 ?
C6A C7A . 1.5262(19) ?
C6A H6A1 . 0.9900 ?
C6A H6A2 . 0.9900 ?
C7A O71A . 1.4676(15) ?
C7A C8A . 1.5273(16) ?
C7A H7A1 . 1.0000 ?
C8A C14A . 1.5317(19) ?
C8A C9A . 1.5487(18) ?
C8A H8A1 . 1.0000 ?
C9A C11A . 1.5340(17) ?
C9A C10A . 1.5594(19) ?
C9A H9A1 . 1.0000 ?
C10A C19A . 1.5434(16) ?
C11A C12A . 1.5274(19) ?
C11A H11A1 . 0.9900 ?
C11A H11A2 . 0.9900 ?
C12A O51A . 1.4665(14) ?
C12A C13A . 1.5305(18) ?
C12A H12A1 . 1.0000 ?
C13A C18A . 1.5448(16) ?
C13A C14A . 1.5492(17) ?
C13A C17A . 1.5497(19) ?
C14A C15A . 1.5361(17) ?
C14A H14A1 . 1.0000 ?
C15A C16A . 1.5515(18) ?
C15A H15A1 . 0.9900 ?
C15A H15A2 . 0.9900 ?
C16A C17A . 1.5545(18) ?
C16A H16A1 . 0.9900 ?
C16A H16A2 . 0.9900 ?
C17A C20A . 1.5399(17) ?
C17A H17A1 . 1.0000 ?
C18A H18A1 . 0.9800 ?
C18A H18A2 . 0.9800 ?
C18A H18A3 . 0.9800 ?
C19A H19A1 . 0.9800 ?
C19A H19A2 . 0.9800 ?
C19A H19A3 . 0.9800 ?
C20A C21A . 1.531(2) ?
C20A C22A . 1.544(2) ?
C20A H20A1 . 1.0000 ?
C21A H21A1 . 0.9800 ?
C21A H21A2 . 0.9800 ?
C21A H21A3 . 0.9800 ?
C22A C23A . 1.5304(18) ?
C22A H22A1 . 0.9900 ?
C22A H22A2 . 0.9900 ?
C23A C24A . 1.520(2) ?
C23A H23A1 . 0.9900 ?
C23A H23A2 . 0.9900 ?
C24A S25A . 1.8187(17) ?
C24A H24A1 . 0.9900 ?
C24A H24A2 . 0.9900 ?
S25A S25B . 2.0388(18) ?
O31A C32A . 1.3377(17) ?
C32A O33A . 1.2121(16) ?
C32A C34A . 1.4972(18) ?
C34A C35A . 1.3933(18) ?
C34A C39A . 1.3996(18) ?
C35A C36A . 1.3864(18) ?
C35A H35A1 . 0.9500 ?
C36A C37A . 1.3837(18) ?
C36A H36A1 . 0.9500 ?
C37A C38A . 1.3897(19) ?
C37A N40A . 1.4722(17) ?
C38A C39A . 1.3900(18) ?
C38A H38A1 . 0.9500 ?
C39A H39A1 . 0.9500 ?
N40A O41A . 1.2211(17) ?
N40A O42A . 1.2268(19) ?
O51A C52A . 1.3348(17) ?
C52A O53A . 1.2096(15) ?
C52A C54A . 1.5000(17) ?
C54A C55A . 1.396(2) ?
C54A C59A . 1.3981(16) ?
C55A C56A . 1.385(2) ?
C55A H55A1 . 0.9500 ?
C56A C57A . 1.386(2) ?
C56A H56A1 . 0.9500 ?
C57A C58A . 1.388(2) ?
C57A N60A . 1.4729(19) ?
C58A C59A . 1.3890(17) ?
C58A H58A1 . 0.9500 ?
C59A H59A1 . 0.9500 ?
N60A C62A . 1.222(2) ?
N60A O61A . 1.2283(19) ?
O71A C72A . 1.3376(15) ?
C72A O73A . 1.2135(16) ?
C72A C74A . 1.4921(16) ?
C74A C79A . 1.3929(17) ?
C74A C75A . 1.3979(17) ?
C75A C76A . 1.3853(17) ?
C75A H75A1 . 0.9500 ?
C76A C77A . 1.3857(18) ?
C76A H76A1 . 0.9500 ?
C77A C78A . 1.3848(18) ?
C77A N80A . 1.4686(17) ?
C78A C79A . 1.3935(17) ?
C78A H78A1 . 0.9500 ?
C79A H79A1 . 0.9500 ?
N80A O81A . 1.2239(18) ?
N80A C82A . 1.2242(17) ?
C1B C2B . 1.5268(18) ?
C1B C10B . 1.5392(18) ?
C1B H1B1 . 0.9900 ?
C1B H1B2 . 0.9900 ?
C2B C3B . 1.5141(17) ?
C2B H2B1 . 0.9900 ?
C2B H2B2 . 0.9900 ?
C3B O31B . 1.4608(16) ?
C3B C4B . 1.5171(17) ?
C3B H3B1 . 1.0000 ?
C4B C5B . 1.5402(17) ?
C4B H4B1 . 0.9900 ?
C4B H4B2 . 0.9900 ?
C5B C6B . 1.5362(17) ?
C5B C10B . 1.5512(17) ?
C5B H5B1 . 1.0000 ?
C6B C7B . 1.5244(19) ?
C6B H6B1 . 0.9900 ?
C6B H6B2 . 0.9900 ?
C7B O71B . 1.4582(14) ?
C7B C8B . 1.5243(17) ?
C7B H7B1 . 1.0000 ?
C8B C14B . 1.5226(18) ?
C8B C9B . 1.5452(17) ?
C8B H8B1 . 1.0000 ?
C9B C11B . 1.5381(16) ?
C9B C10B . 1.5584(19) ?
C9B H9B1 . 1.0000 ?
C10B C19B . 1.5449(16) ?
C11B C12B . 1.5316(19) ?
C11B H11B1 . 0.9900 ?
C11B H11B2 . 0.9900 ?
C12B O51B . 1.4617(14) ?
C12B C13B . 1.5339(17) ?
C12B H12B1 . 1.0000 ?
C13B C18B . 1.5368(16) ?
C13B C14B . 1.5453(16) ?
C13B C17B . 1.5590(19) ?
C14B C15B . 1.5329(16) ?
C14B H14B1 . 1.0000 ?
C15B C16B . 1.5489(17) ?
C15B H15B1 . 0.9900 ?
C15B H15B2 . 0.9900 ?
C16B C17B . 1.5522(18) ?
C16B H16B1 . 0.9900 ?
C16B H16B2 . 0.9900 ?
C17B C20B . 1.5349(16) ?
C17B H17B1 . 1.0000 ?
C18B H18B1 . 0.9800 ?
C18B H18B2 . 0.9800 ?
C18B H18B3 . 0.9800 ?
C19B H19B1 . 0.9800 ?
C19B H19B2 . 0.9800 ?
C19B H19B3 . 0.9800 ?
C20B C21B . 1.531(2) ?
C20B C22B . 1.546(2) ?
C20B H20B1 . 1.0000 ?
C21B H21B1 . 0.9800 ?
C21B H21B2 . 0.9800 ?
C21B H21B3 . 0.9800 ?
C22B C23B . 1.5284(18) ?
C22B H22B1 . 0.9900 ?
C22B H22B2 . 0.9900 ?
C23B C24B . 1.521(2) ?
C23B H23B1 . 0.9900 ?
C23B H23B2 . 0.9900 ?
C24B S25B . 1.8234(18) ?
C24B H24B1 . 0.9900 ?
C24B H24B2 . 0.9900 ?
O31B C32B . 1.3354(15) ?
C32B O33B . 1.2106(16) ?
C32B C34B . 1.4948(18) ?
C34B C35B . 1.3947(18) ?
C34B C39B . 1.3947(17) ?
C35B C36B . 1.3872(18) ?
C35B H35B1 . 0.9500 ?
C36B C37B . 1.3794(18) ?
C36B H36B1 . 0.9500 ?
C37B C38B . 1.3880(19) ?
C37B N40B . 1.4723(18) ?
C38B C39B . 1.3901(19) ?
C38B H38B1 . 0.9500 ?
C39B H39B1 . 0.9500 ?
N40B O41B . 1.2175(18) ?
N40B O42B . 1.219(2) ?
O51B C52B . 1.3364(17) ?
C52B O53B . 1.2081(14) ?
C52B C54B . 1.4984(16) ?
C54B C59B . 1.3920(15) ?
C54B C55B . 1.4009(19) ?
C55B C56B . 1.3938(17) ?
C55B H55B1 . 0.9500 ?
C56B C57B . 1.3803(17) ?
C56B H56B1 . 0.9500 ?
C57B C58B . 1.3853(19) ?
C57B N60B . 1.4755(16) ?
C58B C59B . 1.3933(15) ?
C58B H58B1 . 0.9500 ?
C59B H59B1 . 0.9500 ?
N60B O61B . 1.2199(19) ?
N60B O62B . 1.2256(18) ?
O71B C72B . 1.3332(14) ?
C72B O73B . 1.2114(16) ?
C72B C74B . 1.4936(16) ?
C74B C75B . 1.3909(16) ?
C74B C79B . 1.3967(18) ?
C75B C76B . 1.3862(17) ?
C75B H75B1 . 0.9500 ?
C76B C77B . 1.3851(19) ?
C76B H76B1 . 0.9500 ?
C77B C78B . 1.3872(17) ?
C77B N80B . 1.4715(16) ?
C78B C79B . 1.3924(16) ?
C78B H78B1 . 0.9500 ?
C79B H79B1 . 0.9500 ?
N80B O81B . 1.2271(16) ?
N80B O82B . 1.2273(19) ?
C1C C2C . 1.5273(19) ?
C1C C10C . 1.5433(19) ?
C1C H1C1 . 0.9900 ?
C1C H1C2 . 0.9900 ?
C2C C3C . 1.518(2) ?
C2C H2C1 . 0.9900 ?
C2C H2C2 . 0.9900 ?
C3C O31C . 1.4721(16) ?
C3C C4C . 1.5112(19) ?
C3C H3C1 . 1.0000 ?
C4C C5C . 1.5379(17) ?
C4C H4C1 . 0.9900 ?
C4C H4C2 . 0.9900 ?
C5C C6C . 1.5331(19) ?
C5C C10C . 1.5540(19) ?
C5C H5C1 . 1.0000 ?
C6C C7C . 1.5270(19) ?
C6C H6C1 . 0.9900 ?
C6C H6C2 . 0.9900 ?
C7C O71C . 1.4660(15) ?
C7C C8C . 1.5282(18) ?
C7C H7C1 . 1.0000 ?
C8C C14C . 1.5182(18) ?
C8C C9C . 1.5424(18) ?
C8C H8C1 . 1.0000 ?
C9C C11C . 1.5405(18) ?
C9C C10C . 1.5620(18) ?
C9C H9C1 . 1.0000 ?
C10C C19C . 1.5403(17) ?
C11C C12C . 1.5360(18) ?
C11C H11C1 . 0.9900 ?
C11C H11C2 . 0.9900 ?
C12C O51C . 1.4652(14) ?
C12C C13C . 1.5307(19) ?
C12C H12C1 . 1.0000 ?
C13C C18C . 1.5427(16) ?
C13C C14C . 1.5460(19) ?
C13C C17C . 1.5575(19) ?
C14C C15C . 1.5329(18) ?
C14C H14C1 . 1.0000 ?
C15C C16C . 1.543(2) ?
C15C H15C1 . 0.9900 ?
C15C H15C2 . 0.9900 ?
C16C C17C . 1.554(2) ?
C16C H16C1 . 0.9900 ?
C16C H16C2 . 0.9900 ?
C17C C20C . 1.539(2) ?
C17C H17C1 . 1.0000 ?
C18C H18C1 . 0.9800 ?
C18C H18C2 . 0.9800 ?
C18C H18C3 . 0.9800 ?
C19C H19C1 . 0.9800 ?
C19C H19C2 . 0.9800 ?
C19C H19C3 . 0.9800 ?
C20C C21C . 1.523(3) ?
C20C C22C . 1.543(2) ?
C20C H20C1 . 1.0000 ?
C21C H21C1 . 0.9800 ?
C21C H21C2 . 0.9800 ?
C21C H21C3 . 0.9800 ?
C22C C23C . 1.5272(19) ?
C22C H22C1 . 0.9900 ?
C22C H22C2 . 0.9900 ?
C23C C24C . 1.517(2) ?
C23C H23C1 . 0.9900 ?
C23C H23C2 . 0.9900 ?
C24C S25C . 1.8140(17) ?
C24C H24C1 . 0.9900 ?
C24C H24C2 . 0.9900 ?
S25C S25D . 2.031(2) ?
O31C C32C . 1.3308(15) ?
C32C O33C . 1.2053(17) ?
C32C C34C . 1.4971(17) ?
C34C C35C . 1.3958(16) ?
C34C C39C . 1.3967(19) ?
C35C C36C . 1.3914(18) ?
C35C H35C1 . 0.9500 ?
C36C C37C . 1.3863(19) ?
C36C H36C1 . 0.9500 ?
C37C C38C . 1.3896(16) ?
C37C N40C . 1.4675(17) ?
C38C C39C . 1.3886(17) ?
C38C H38C1 . 0.9500 ?
C39C H39C1 . 0.9500 ?
N40C O41C . 1.2226(15) ?
N40C O42C . 1.2271(17) ?
O51C C52C . 1.3317(17) ?
C52C O53C . 1.2074(14) ?
C52C C54C . 1.4975(17) ?
C54C C59C . 1.3962(16) ?
C54C C55C . 1.399(2) ?
C55C C56C . 1.3904(16) ?
C55C H55C1 . 0.9500 ?
C56C C57C . 1.3870(16) ?
C56C H56C1 . 0.9500 ?
C57C C58C . 1.3864(19) ?
C57C N60C . 1.4680(15) ?
C58C C59C . 1.3939(16) ?
C58C H58C1 . 0.9500 ?
C59C H59C1 . 0.9500 ?
N60C O61C . 1.2193(18) ?
N60C O62C . 1.2305(14) ?
O71C C72C . 1.3331(14) ?
C72C O73C . 1.2099(17) ?
C72C C74C . 1.4978(16) ?
C74C C75C . 1.3925(16) ?
C74C C79C . 1.3942(19) ?
C75C C76C . 1.3885(18) ?
C75C H75C1 . 0.9500 ?
C76C C77C . 1.384(2) ?
C76C H76C1 . 0.9500 ?
C77C C78C . 1.3814(17) ?
C77C N80C . 1.4788(12) ?
C78C C79C . 1.3886(18) ?
C78C H78C1 . 0.9500 ?
C79C H79C1 . 0.9500 ?
N80C O81C . 1.2204(11) ?
N80C O82C . 1.2215(14) ?
C1D C2D . 1.5273(17) ?
C1D C10D . 1.549(2) ?
C1D H1D1 . 0.9900 ?
C1D H1D2 . 0.9900 ?
C2D C3D . 1.512(2) ?
C2D H2D1 . 0.9900 ?
C2D H2D2 . 0.9900 ?
C3D O31D . 1.4636(15) ?
C3D C4D . 1.515(2) ?
C3D H3D1 . 1.0000 ?
C4D C5D . 1.5377(16) ?
C4D H4D1 . 0.9900 ?
C4D H4D2 . 0.9900 ?
C5D C6D . 1.537(2) ?
C5D C10D . 1.5540(19) ?
C5D H5D1 . 1.0000 ?
C6D C7D . 1.5225(19) ?
C6D H6D1 . 0.9900 ?
C6D H6D2 . 0.9900 ?
C7D O71D . 1.4641(14) ?
C7D C8D . 1.5264(18) ?
C7D H7D1 . 1.0000 ?
C8D C14D . 1.5224(18) ?
C8D C9D . 1.5431(18) ?
C8D H8D1 . 1.0000 ?
C9D C11D . 1.5397(18) ?
C9D C10D . 1.5595(18) ?
C9D H9D1 . 1.0000 ?
C10D C19D . 1.5407(16) ?
C11D C12D . 1.5363(17) ?
C11D H11D1 . 0.9900 ?
C11D H11D2 . 0.9900 ?
C12D O51D . 1.4652(13) ?
C12D C13D . 1.5347(18) ?
C12D H12D1 . 1.0000 ?
C13D C18D . 1.5397(15) ?
C13D C14D . 1.5427(18) ?
C13D C17D . 1.5605(18) ?
C14D C15D . 1.5266(18) ?
C14D H14D1 . 1.0000 ?
C15D C16D . 1.5444(18) ?
C15D H15D1 . 0.9900 ?
C15D H15D2 . 0.9900 ?
C16D C17D . 1.5561(18) ?
C16D H16D1 . 0.9900 ?
C16D H16D2 . 0.9900 ?
C17D C20D . 1.5404(19) ?
C17D H17D1 . 1.0000 ?
C18D H18D1 . 0.9800 ?
C18D H18D2 . 0.9800 ?
C18D H18D3 . 0.9800 ?
C19D H19D1 . 0.9800 ?
C19D H19D2 . 0.9800 ?
C19D H19D3 . 0.9800 ?
C20D C21D . 1.5291(19) ?
C20D C22D . 1.542(2) ?
C20D H20D1 . 1.0000 ?
C21D H21D1 . 0.9800 ?
C21D H21D2 . 0.9800 ?
C21D H21D3 . 0.9800 ?
C22D C23D . 1.534(2) ?
C22D H22D1 . 0.9900 ?
C22D H22D2 . 0.9900 ?
C23D C24D . 1.520(2) ?
C23D H23D1 . 0.9900 ?
C23D H23D2 . 0.9900 ?
C24D S25D . 1.830(2) ?
C24D H24D1 . 0.9900 ?
C24D H24D2 . 0.9900 ?
O31D C32D . 1.3338(15) ?
C32D O33D . 1.2062(18) ?
C32D C34D . 1.4962(17) ?
C34D C35D . 1.3920(16) ?
C34D C39D . 1.3967(18) ?
C35D C36D . 1.3887(17) ?
C35D H35D1 . 0.9500 ?
C36D C37D . 1.3833(18) ?
C36D H36D1 . 0.9500 ?
C37D C38D . 1.3886(16) ?
C37D N40D . 1.4663(16) ?
C38D C39D . 1.3847(16) ?
C38D H38D1 . 0.9500 ?
C39D H39D1 . 0.9500 ?
N40D O41D . 1.2229(15) ?
N40D O42D . 1.2264(18) ?
O51D C52D . 1.3366(16) ?
C52D O53D . 1.2085(14) ?
C52D C54D . 1.4923(15) ?
C54D C55D . 1.3960(18) ?
C54D C59D . 1.3967(15) ?
C55D C56D . 1.3912(15) ?
C55D H55D1 . 0.9500 ?
C56D C57D . 1.3825(15) ?
C56D H56D1 . 0.9500 ?
C57D C58D . 1.3891(18) ?
C57D N60D . 1.4731(15) ?
C58D C59D . 1.3888(15) ?
C58D H58D1 . 0.9500 ?
C59D H59D1 . 0.9500 ?
N60D O61D . 1.2158(17) ?
N60D O62D . 1.2298(14) ?
O71D C72D . 1.3326(14) ?
C72D O73D . 1.2132(16) ?
C72D C74D . 1.4946(16) ?
C74D C75D . 1.3923(16) ?
C74D C79D . 1.3980(19) ?
C75D C76D . 1.3971(18) ?
C75D H75D1 . 0.9500 ?
C76D C77D . 1.382(2) ?
C76D H76D1 . 0.9500 ?
C77D C78D . 1.3860(17) ?
C77D N80D . 1.4671(17) ?
C78D C79D . 1.3888(17) ?
C78D H78D1 . 0.9500 ?
C79D H79D1 . 0.9500 ?
N80D O81D . 1.2232(17) ?
N80D O82D . 1.225(2) ?
C101 C102 . 1.504(2) ?
C101 H101A . 0.9800 ?
C101 H101B . 0.9800 ?
C101 H101C . 0.9800 ?
C102 O103 . 1.2032(18) ?
C102 O104 . 1.3221(16) ?
O104 C105 . 1.4445(19) ?
C105 C106 . 1.496(2) ?
C105 H105A . 0.9900 ?
C105 H105B . 0.9900 ?
C106 H106A . 0.9800 ?
C106 H106B . 0.9800 ?
C106 H106C . 0.9800 ?
C201 C202 . 1.5326(13) ?
C201 H201A . 0.9800 ?
C201 H201B . 0.9800 ?
C201 H201C . 0.9800 ?
C202 O203 . 1.2284(14) ?
C202 O204 . 1.3572(13) ?
O204 C205 . 1.4324(13) ?
C205 C206 . 1.5329(16) ?
C205 H205A . 0.9900 ?
C205 H205B . 0.9900 ?
C206 H206A . 0.9800 ?
C206 H206B . 0.9800 ?
C206 H206C . 0.9800 ?
C211 C212 . 1.5301(13) ?
C211 H211A . 0.9800 ?
C211 H211B . 0.9800 ?
C211 H211C . 0.9800 ?
C212 O213 . 1.2275(12) ?
C212 O214 . 1.3620(16) ?
O214 C215 . 1.4349(14) ?
C215 C216 . 1.5298(14) ?
C215 H215A . 0.9900 ?
C215 H215B . 0.9900 ?
C216 H216A . 0.9800 ?
C216 H216B . 0.9800 ?
C216 H216C . 0.9800 ?
C301 C302 . 1.5294(15) ?
C301 H301A . 0.9800 ?
C301 H301B . 0.9800 ?
C301 H301C . 0.9800 ?
C302 C303 . 1.5307(16) ?
C302 H302A . 0.9900 ?
C302 H302B . 0.9900 ?
C303 C304 . 1.5287(14) ?
C303 H303A . 0.9900 ?
C303 H303B . 0.9900 ?
C304 C305 . 1.5276(16) ?
C304 H304A . 0.9900 ?
C304 H304B . 0.9900 ?
C305 C306 . 1.5299(14) ?
C305 H305A . 0.9900 ?
C305 H305B . 0.9900 ?
C306 H306A . 0.9800 ?
C306 H306B . 0.9800 ?
C306 H306C . 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_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 . . . . 57.65(11) ?
C1A C2A C3A O31A . . . . -173.88(8) ?
C1A C2A C3A C4A . . . . -56.56(12) ?
O31A C3A C4A C5A . . . . 176.41(7) ?
C2A C3A C4A C5A . . . . 56.01(12) ?
C3A C4A C5A C6A . . . . 178.84(7) ?
C3A C4A C5A C10A . . . . -54.62(11) ?
C4A C5A C6A C7A . . . . 73.51(11) ?
C10A C5A C6A C7A . . . . -53.77(10) ?
C5A C6A C7A O71A . . . . -74.46(11) ?
C5A C6A C7A C8A . . . . 46.97(11) ?
O71A C7A C8A C14A . . . . -48.01(11) ?
C6A C7A C8A C14A . . . . -170.33(8) ?
O71A C7A C8A C9A . . . . 76.70(11) ?
C6A C7A C8A C9A . . . . -45.62(10) ?
C7A C8A C9A C11A . . . . 178.17(7) ?
C14A C8A C9A C11A . . . . -54.22(9) ?
C7A C8A C9A C10A . . . . 52.26(9) ?
C14A C8A C9A C10A . . . . 179.88(7) ?
C2A C1A C10A C19A . . . . -172.83(8) ?
C2A C1A C10A C5A . . . . -55.03(11) ?
C2A C1A C10A C9A . . . . 64.46(11) ?
C6A C5A C10A C19A . . . . -64.80(11) ?
C4A C5A C10A C19A . . . . 168.17(8) ?
C6A C5A C10A C1A . . . . 179.43(7) ?
C4A C5A C10A C1A . . . . 52.40(11) ?
C6A C5A C10A C9A . . . . 57.46(10) ?
C4A C5A C10A C9A . . . . -69.57(11) ?
C11A C9A C10A C19A . . . . -61.39(12) ?
C8A C9A C10A C19A . . . . 63.66(11) ?
C11A C9A C10A C1A . . . . 58.36(10) ?
C8A C9A C10A C1A . . . . -176.59(7) ?
C11A C9A C10A C5A . . . . 177.61(8) ?
C8A C9A C10A C5A . . . . -57.34(10) ?
C8A C9A C11A C12A . . . . 50.64(11) ?
C10A C9A C11A C12A . . . . 176.67(8) ?
C9A C11A C12A O51A . . . . 69.58(12) ?
C9A C11A C12A C13A . . . . -50.28(11) ?
O51A C12A C13A C18A . . . . 167.92(7) ?
C11A C12A C13A C18A . . . . -70.71(10) ?
O51A C12A C13A C14A . . . . -69.24(10) ?
C11A C12A C13A C14A . . . . 52.13(9) ?
O51A C12A C13A C17A . . . . 42.72(10) ?
C11A C12A C13A C17A . . . . 164.09(7) ?
C7A C8A C14A C15A . . . . -48.87(11) ?
C9A C8A C14A C15A . . . . -176.11(7) ?
C7A C8A C14A C13A . . . . -171.17(7) ?
C9A C8A C14A C13A . . . . 61.58(9) ?
C12A C13A C14A C8A . . . . -60.16(10) ?
C18A C13A C14A C8A . . . . 60.35(11) ?
C17A C13A C14A C8A . . . . 177.75(7) ?
C12A C13A C14A C15A . . . . 168.91(7) ?
C18A C13A C14A C15A . . . . -70.58(11) ?
C17A C13A C14A C15A . . . . 46.82(9) ?
C8A C14A C15A C16A . . . . -159.83(8) ?
C13A C14A C15A C16A . . . . -33.10(9) ?
C14A C15A C16A C17A . . . . 6.74(10) ?
C12A C13A C17A C20A . . . . 76.84(10) ?
C18A C13A C17A C20A . . . . -47.63(13) ?
C14A C13A C17A C20A . . . . -166.76(8) ?
C12A C13A C17A C16A . . . . -157.94(8) ?
C18A C13A C17A C16A . . . . 77.59(11) ?
C14A C13A C17A C16A . . . . -41.54(8) ?
C15A C16A C17A C20A . . . . 151.32(8) ?
C15A C16A C17A C13A . . . . 21.94(9) ?
C13A C17A C20A C21A . . . . -49.93(13) ?
C16A C17A C20A C21A . . . . -170.38(9) ?
C13A C17A C20A C22A . . . . -174.25(9) ?
C16A C17A C20A C22A . . . . 65.29(11) ?
C21A C20A C22A C23A . . . . -64.36(14) ?
C17A C20A C22A C23A . . . . 62.96(13) ?
C20A C22A C23A C24A . . . . 165.22(10) ?
C22A C23A C24A S25A . . . . 69.24(14) ?
C23A C24A S25A S25B . . . . 63.65(9) ?
C4A C3A O31A C32A . . . . 163.68(8) ?
C2A C3A O31A C32A . . . . -75.28(12) ?
C3A O31A C32A O33A . . . . -0.33(15) ?
C3A O31A C32A C34A . . . . -179.78(8) ?
O33A C32A C34A C35A . . . . 1.92(15) ?
O31A C32A C34A C35A . . . . -178.61(9) ?
O33A C32A C34A C39A . . . . -177.91(10) ?
O31A C32A C34A C39A . . . . 1.55(13) ?
C39A C34A C35A C36A . . . . -0.93(14) ?
C32A C34A C35A C36A . . . . 179.23(9) ?
C34A C35A C36A C37A . . . . -0.27(14) ?
C35A C36A C37A C38A . . . . 1.19(15) ?
C35A C36A C37A N40A . . . . -178.44(8) ?
C36A C37A C38A C39A . . . . -0.86(15) ?
N40A C37A C38A C39A . . . . 178.76(9) ?
C37A C38A C39A C34A . . . . -0.38(14) ?
C35A C34A C39A C38A . . . . 1.26(14) ?
C32A C34A C39A C38A . . . . -178.91(9) ?
C36A C37A N40A O41A . . . . -15.91(14) ?
C38A C37A N40A O41A . . . . 164.44(10) ?
C36A C37A N40A O42A . . . . 163.12(10) ?
C38A C37A N40A O42A . . . . -16.53(14) ?
C11A C12A O51A C52A . . . . 83.70(10) ?
C13A C12A O51A C52A . . . . -153.58(8) ?
C12A O51A C52A O53A . . . . -7.57(15) ?
C12A O51A C52A C54A . . . . 171.49(7) ?
O53A C52A C54A C55A . . . . -12.34(18) ?
O51A C52A C54A C55A . . . . 168.58(11) ?
O53A C52A C54A C59A . . . . 166.35(12) ?
O51A C52A C54A C59A . . . . -12.73(14) ?
C59A C54A C55A C56A . . . . 3.0(2) ?
C52A C54A C55A C56A . . . . -178.32(14) ?
C54A C55A C56A C57A . . . . 0.1(2) ?
C55A C56A C57A C58A . . . . -4.3(2) ?
C55A C56A C57A N60A . . . . 178.86(14) ?
C56A C57A C58A C59A . . . . 5.28(19) ?
N60A C57A C58A C59A . . . . -177.82(11) ?
C57A C58A C59A C54A . . . . -2.07(18) ?
C55A C54A C59A C58A . . . . -1.94(18) ?
C52A C54A C59A C58A . . . . 179.38(11) ?
C56A C57A N60A C62A . . . . -155.35(16) ?
C58A C57A N60A C62A . . . . 27.67(19) ?
C56A C57A N60A O61A . . . . 25.27(18) ?
C58A C57A N60A O61A . . . . -151.71(13) ?
C6A C7A O71A C72A . . . . -78.51(11) ?
C8A C7A O71A C72A . . . . 157.32(8) ?
C7A O71A C72A O73A . . . . -0.85(15) ?
C7A O71A C72A C74A . . . . -179.48(8) ?
O73A C72A C74A C79A . . . . -173.45(11) ?
O71A C72A C74A C79A . . . . 5.21(14) ?
O73A C72A C74A C75A . . . . 4.20(16) ?
O71A C72A C74A C75A . . . . -177.14(9) ?
C79A C74A C75A C76A . . . . 1.83(17) ?
C72A C74A C75A C76A . . . . -175.87(10) ?
C74A C75A C76A C77A . . . . 1.01(17) ?
C75A C76A C77A C78A . . . . -2.97(16) ?
C75A C76A C77A N80A . . . . 175.20(10) ?
C76A C77A C78A C79A . . . . 2.02(16) ?
N80A C77A C78A C79A . . . . -176.16(9) ?
C75A C74A C79A C78A . . . . -2.79(15) ?
C72A C74A C79A C78A . . . . 174.77(9) ?
C77A C78A C79A C74A . . . . 0.92(15) ?
C78A C77A N80A O81A . . . . -168.93(11) ?
C76A C77A N80A O81A . . . . 12.82(16) ?
C78A C77A N80A C82A . . . . 11.40(16) ?
C76A C77A N80A C82A . . . . -166.85(11) ?
C10B C1B C2B C3B . . . . 58.60(11) ?
C1B C2B C3B O31B . . . . -173.44(7) ?
C1B C2B C3B C4B . . . . -57.02(11) ?
O31B C3B C4B C5B . . . . 176.36(7) ?
C2B C3B C4B C5B . . . . 56.33(12) ?
C3B C4B C5B C6B . . . . 179.27(7) ?
C3B C4B C5B C10B . . . . -53.93(11) ?
C4B C5B C6B C7B . . . . 77.73(11) ?
C10B C5B C6B C7B . . . . -49.52(10) ?
C5B C6B C7B O71B . . . . -72.84(11) ?
C5B C6B C7B C8B . . . . 46.77(11) ?
O71B C7B C8B C14B . . . . -51.97(9) ?
C6B C7B C8B C14B . . . . -173.76(7) ?
O71B C7B C8B C9B . . . . 71.47(11) ?
C6B C7B C8B C9B . . . . -50.32(10) ?
C14B C8B C9B C11B . . . . -50.47(9) ?
C7B C8B C9B C11B . . . . -174.75(7) ?
C14B C8B C9B C10B . . . . -177.77(7) ?
C7B C8B C9B C10B . . . . 57.96(9) ?
C2B C1B C10B C19B . . . . -172.45(8) ?
C2B C1B C10B C5B . . . . -55.03(11) ?
C2B C1B C10B C9B . . . . 64.92(11) ?
C6B C5B C10B C1B . . . . 177.83(7) ?
C4B C5B C10B C1B . . . . 51.21(11) ?
C6B C5B C10B C19B . . . . -67.24(11) ?
C4B C5B C10B C19B . . . . 166.15(8) ?
C6B C5B C10B C9B . . . . 55.37(10) ?
C4B C5B C10B C9B . . . . -71.25(9) ?
C11B C9B C10B C1B . . . . 53.90(10) ?
C8B C9B C10B C1B . . . . -179.73(7) ?
C11B C9B C10B C19B . . . . -65.34(12) ?
C8B C9B C10B C19B . . . . 61.02(10) ?
C11B C9B C10B C5B . . . . 173.35(7) ?
C8B C9B C10B C5B . . . . -60.29(9) ?
C8B C9B C11B C12B . . . . 48.64(10) ?
C10B C9B C11B C12B . . . . 174.61(7) ?
C9B C11B C12B O51B . . . . 68.53(12) ?
C9B C11B C12B C13B . . . . -51.16(10) ?
O51B C12B C13B C18B . . . . 170.25(7) ?
C11B C12B C13B C18B . . . . -69.04(10) ?
O51B C12B C13B C14B . . . . -67.15(10) ?
C11B C12B C13B C14B . . . . 53.56(9) ?
O51B C12B C13B C17B . . . . 44.73(10) ?
C11B C12B C13B C17B . . . . 165.44(7) ?
C7B C8B C14B C15B . . . . -55.40(10) ?
C9B C8B C14B C15B . . . . -179.30(7) ?
C7B C8B C14B C13B . . . . -178.15(7) ?
C9B C8B C14B C13B . . . . 57.95(9) ?
C12B C13B C14B C8B . . . . -58.94(10) ?
C18B C13B C14B C8B . . . . 60.41(10) ?
C17B C13B C14B C8B . . . . 177.22(7) ?
C12B C13B C14B C15B . . . . 170.94(7) ?
C18B C13B C14B C15B . . . . -69.71(11) ?
C17B C13B C14B C15B . . . . 47.10(9) ?
C8B C14B C15B C16B . . . . -159.84(8) ?
C13B C14B C15B C16B . . . . -32.35(9) ?
C14B C15B C16B C17B . . . . 4.72(9) ?
C15B C16B C17B C20B . . . . 153.19(8) ?
C15B C16B C17B C13B . . . . 24.10(9) ?
C12B C13B C17B C20B . . . . 75.80(10) ?
C18B C13B C17B C20B . . . . -48.63(12) ?
C14B C13B C17B C20B . . . . -167.65(8) ?
C12B C13B C17B C16B . . . . -159.41(7) ?
C18B C13B C17B C16B . . . . 76.17(10) ?
C14B C13B C17B C16B . . . . -42.85(8) ?
C16B C17B C20B C21B . . . . 178.54(8) ?
C13B C17B C20B C21B . . . . -61.53(11) ?
C16B C17B C20B C22B . . . . 53.94(11) ?
C13B C17B C20B C22B . . . . 173.88(8) ?
C21B C20B C22B C23B . . . . -65.69(12) ?
C17B C20B C22B C23B . . . . 60.06(13) ?
C20B C22B C23B C24B . . . . 173.02(9) ?
C22B C23B C24B S25B . . . . 69.73(13) ?
C23B C24B S25B S25A . . . . 67.46(9) ?
C24A S25A S25B C24B . . . . 70.94(9) ?
C2B C3B O31B C32B . . . . -72.97(12) ?
C4B C3B O31B C32B . . . . 166.75(8) ?
C3B O31B C32B O33B . . . . -3.40(16) ?
C3B O31B C32B C34B . . . . 176.83(8) ?
O33B C32B C34B C35B . . . . 14.31(15) ?
O31B C32B C34B C35B . . . . -165.91(9) ?
O33B C32B C34B C39B . . . . -164.72(11) ?
O31B C32B C34B C39B . . . . 15.06(13) ?
C39B C34B C35B C36B . . . . -0.33(16) ?
C32B C34B C35B C36B . . . . -179.38(9) ?
C34B C35B C36B C37B . . . . 0.38(16) ?
C35B C36B C37B C38B . . . . -0.20(16) ?
C35B C36B C37B N40B . . . . 179.58(9) ?
C36B C37B C38B C39B . . . . -0.03(17) ?
N40B C37B C38B C39B . . . . -179.81(10) ?
C37B C38B C39B C34B . . . . 0.08(18) ?
C35B C34B C39B C38B . . . . 0.10(16) ?
C32B C34B C39B C38B . . . . 179.11(10) ?
C36B C37B N40B O41B . . . . 2.84(15) ?
C38B C37B N40B O41B . . . . -177.37(11) ?
C36B C37B N40B O42B . . . . -176.30(15) ?
C38B C37B N40B O42B . . . . 3.50(18) ?
C11B C12B O51B C52B . . . . 86.46(10) ?
C13B C12B O51B C52B . . . . -151.01(8) ?
C12B O51B C52B O53B . . . . -5.50(15) ?
C12B O51B C52B C54B . . . . 173.15(7) ?
O53B C52B C54B C59B . . . . -176.07(11) ?
O51B C52B C54B C59B . . . . 5.25(13) ?
O53B C52B C54B C55B . . . . 5.30(16) ?
O51B C52B C54B C55B . . . . -173.37(9) ?
C59B C54B C55B C56B . . . . -1.77(17) ?
C52B C54B C55B C56B . . . . 176.87(10) ?
C54B C55B C56B C57B . . . . 0.95(18) ?
C55B C56B C57B C58B . . . . 1.29(17) ?
C55B C56B C57B N60B . . . . -177.20(10) ?
C56B C57B C58B C59B . . . . -2.65(15) ?
N60B C57B C58B C59B . . . . 175.86(9) ?
C55B C54B C59B C58B . . . . 0.39(15) ?
C52B C54B C59B C58B . . . . -178.20(9) ?
C57B C58B C59B C54B . . . . 1.76(14) ?
C56B C57B N60B O61B . . . . 8.68(17) ?
C58B C57B N60B O61B . . . . -169.89(13) ?
C56B C57B N60B O62B . . . . -172.58(12) ?
C58B C57B N60B O62B . . . . 8.85(15) ?
C6B C7B O71B C72B . . . . -89.95(10) ?
C8B C7B O71B C72B . . . . 146.20(8) ?
C7B O71B C72B O73B . . . . 4.09(13) ?
C7B O71B C72B C74B . . . . -175.60(7) ?
O73B C72B C74B C75B . . . . 7.83(14) ?
O71B C72B C74B C75B . . . . -172.48(8) ?
O73B C72B C74B C79B . . . . -171.76(9) ?
O71B C72B C74B C79B . . . . 7.94(12) ?
C79B C74B C75B C76B . . . . -0.09(14) ?
C72B C74B C75B C76B . . . . -179.68(9) ?
C74B C75B C76B C77B . . . . 0.15(15) ?
C75B C76B C77B C78B . . . . 0.25(15) ?
C75B C76B C77B N80B . . . . 179.96(9) ?
C76B C77B C78B C79B . . . . -0.70(14) ?
N80B C77B C78B C79B . . . . 179.58(8) ?
C77B C78B C79B C74B . . . . 0.75(13) ?
C75B C74B C79B C78B . . . . -0.37(13) ?
C72B C74B C79B C78B . . . . 179.21(8) ?
C76B C77B N80B O81B . . . . -11.44(14) ?
C78B C77B N80B O81B . . . . 168.28(10) ?
C76B C77B N80B O82B . . . . 169.05(10) ?
C78B C77B N80B O82B . . . . -11.22(14) ?
C10C C1C C2C C3C . . . . 57.56(12) ?
C1C C2C C3C O31C . . . . -171.71(8) ?
C1C C2C C3C C4C . . . . -56.22(12) ?
O31C C3C C4C C5C . . . . 173.16(8) ?
C2C C3C C4C C5C . . . . 55.95(12) ?
C3C C4C C5C C6C . . . . 178.44(8) ?
C3C C4C C5C C10C . . . . -54.51(12) ?
C4C C5C C6C C7C . . . . 77.22(13) ?
C10C C5C C6C C7C . . . . -50.29(12) ?
C5C C6C C7C O71C . . . . -71.49(12) ?
C5C C6C C7C C8C . . . . 48.00(12) ?
O71C C7C C8C C14C . . . . -55.44(11) ?
C6C C7C C8C C14C . . . . -175.67(8) ?
O71C C7C C8C C9C . . . . 68.63(11) ?
C6C C7C C8C C9C . . . . -51.60(10) ?
C14C C8C C9C C11C . . . . -50.64(9) ?
C7C C8C C9C C11C . . . . -175.92(7) ?
C14C C8C C9C C10C . . . . -176.62(7) ?
C7C C8C C9C C10C . . . . 58.10(10) ?
C2C C1C C10C C19C . . . . -171.86(9) ?
C2C C1C C10C C5C . . . . -54.48(12) ?
C2C C1C C10C C9C . . . . 66.04(13) ?
C4C C5C C10C C19C . . . . 166.43(9) ?
C6C C5C C10C C19C . . . . -67.06(12) ?
C4C C5C C10C C1C . . . . 51.69(12) ?
C6C C5C C10C C1C . . . . 178.20(8) ?
C4C C5C C10C C9C . . . . -71.64(11) ?
C6C C5C C10C C9C . . . . 54.87(10) ?
C11C C9C C10C C19C . . . . -63.26(12) ?
C8C C9C C10C C19C . . . . 62.07(11) ?
C11C C9C C10C C1C . . . . 55.83(11) ?
C8C C9C C10C C1C . . . . -178.83(8) ?
C11C C9C C10C C5C . . . . 175.59(8) ?
C8C C9C C10C C5C . . . . -59.07(10) ?
C8C C9C C11C C12C . . . . 46.62(11) ?
C10C C9C C11C C12C . . . . 171.49(8) ?
C9C C11C C12C O51C . . . . 71.33(12) ?
C9C C11C C12C C13C . . . . -48.59(11) ?
O51C C12C C13C C18C . . . . 168.51(8) ?
C11C C12C C13C C18C . . . . -70.09(12) ?
O51C C12C C13C C14C . . . . -68.86(9) ?
C11C C12C C13C C14C . . . . 52.54(10) ?
O51C C12C C13C C17C . . . . 42.74(11) ?
C11C C12C C13C C17C . . . . 164.14(8) ?
C7C C8C C14C C15C . . . . -53.14(11) ?
C9C C8C C14C C15C . . . . -178.14(8) ?
C7C C8C C14C C13C . . . . -174.97(8) ?
C9C C8C C14C C13C . . . . 60.04(10) ?
C12C C13C C14C C8C . . . . -60.47(10) ?
C18C C13C C14C C8C . . . . 59.22(12) ?
C17C C13C C14C C8C . . . . 176.44(8) ?
C12C C13C C14C C15C . . . . 170.09(8) ?
C18C C13C C14C C15C . . . . -70.22(12) ?
C17C C13C C14C C15C . . . . 47.00(9) ?
C8C C14C C15C C16C . . . . -159.79(8) ?
C13C C14C C15C C16C . . . . -33.28(10) ?
C14C C15C C16C C17C . . . . 6.28(11) ?
C15C C16C C17C C20C . . . . 152.32(9) ?
C15C C16C C17C C13C . . . . 22.60(10) ?
C12C C13C C17C C20C . . . . 76.31(12) ?
C18C C13C C17C C20C . . . . -48.34(15) ?
C14C C13C C17C C20C . . . . -167.40(10) ?
C12C C13C C17C C16C . . . . -158.26(8) ?
C18C C13C C17C C16C . . . . 77.10(12) ?
C14C C13C C17C C16C . . . . -41.97(9) ?
C16C C17C C20C C21C . . . . -177.99(10) ?
C13C C17C C20C C21C . . . . -57.24(14) ?
C16C C17C C20C C22C . . . . 57.03(13) ?
C13C C17C C20C C22C . . . . 177.78(10) ?
C21C C20C C22C C23C . . . . -64.57(16) ?
C17C C20C C22C C23C . . . . 62.58(17) ?
C20C C22C C23C C24C . . . . 179.60(12) ?
C22C C23C C24C S25C . . . . -173.31(10) ?
C23C C24C S25C S25D . . . . -72.05(11) ?
C4C C3C O31C C32C . . . . 144.61(10) ?
C2C C3C O31C C32C . . . . -95.97(12) ?
C3C O31C C32C O33C . . . . -5.86(19) ?
C3C O31C C32C C34C . . . . 172.24(9) ?
O33C C32C C34C C35C . . . . 3.94(16) ?
O31C C32C C34C C35C . . . . -174.23(10) ?
O33C C32C C34C C39C . . . . -179.61(12) ?
O31C C32C C34C C39C . . . . 2.22(14) ?
C39C C34C C35C C36C . . . . -0.61(15) ?
C32C C34C C35C C36C . . . . 175.90(10) ?
C34C C35C C36C C37C . . . . -0.10(16) ?
C35C C36C C37C C38C . . . . 0.74(15) ?
C35C C36C C37C N40C . . . . -178.18(9) ?
C36C C37C C38C C39C . . . . -0.64(15) ?
N40C C37C C38C C39C . . . . 178.29(9) ?
C37C C38C C39C C34C . . . . -0.10(14) ?
C35C C34C C39C C38C . . . . 0.71(15) ?
C32C C34C C39C C38C . . . . -175.67(9) ?
C36C C37C N40C O41C . . . . -10.91(15) ?
C38C C37C N40C O41C . . . . 170.11(11) ?
C36C C37C N40C O42C . . . . 168.35(10) ?
C38C C37C N40C O42C . . . . -10.63(14) ?
C13C C12C O51C C52C . . . . -151.96(9) ?
C11C C12C O51C C52C . . . . 85.18(11) ?
C12C O51C C52C O53C . . . . -5.31(17) ?
C12C O51C C52C C54C . . . . 174.61(8) ?
O53C C52C C54C C59C . . . . 158.18(13) ?
O51C C52C C54C C59C . . . . -21.74(14) ?
O53C C52C C54C C55C . . . . -21.14(17) ?
O51C C52C C54C C55C . . . . 158.94(9) ?
C59C C54C C55C C56C . . . . 2.87(15) ?
C52C C54C C55C C56C . . . . -177.80(9) ?
C54C C55C C56C C57C . . . . -0.95(14) ?
C55C C56C C57C C58C . . . . -2.33(14) ?
C55C C56C C57C N60C . . . . 174.14(8) ?
C56C C57C C58C C59C . . . . 3.61(14) ?
N60C C57C C58C C59C . . . . -172.86(8) ?
C57C C58C C59C C54C . . . . -1.59(14) ?
C55C C54C C59C C58C . . . . -1.57(14) ?
C52C C54C C59C C58C . . . . 179.13(9) ?
C58C C57C N60C O61C . . . . -173.16(10) ?
C56C C57C N60C O61C . . . . 10.23(13) ?
C58C C57C N60C O62C . . . . 9.03(12) ?
C56C C57C N60C O62C . . . . -167.59(9) ?
C6C C7C O71C C72C . . . . -104.44(10) ?
C8C C7C O71C C72C . . . . 133.07(9) ?
C7C O71C C72C O73C . . . . -2.43(15) ?
C7C O71C C72C C74C . . . . 177.44(8) ?
O73C C72C C74C C75C . . . . -5.82(15) ?
O71C C72C C74C C75C . . . . 174.30(9) ?
O73C C72C C74C C79C . . . . 174.24(11) ?
O71C C72C C74C C79C . . . . -5.64(13) ?
C79C C74C C75C C76C . . . . 1.06(17) ?
C72C C74C C75C C76C . . . . -178.88(10) ?
C74C C75C C76C C77C . . . . 0.27(17) ?
C75C C76C C77C C78C . . . . -1.90(18) ?
C75C C76C C77C N80C . . . . 175.25(10) ?
C76C C77C C78C C79C . . . . 2.13(17) ?
N80C C77C C78C C79C . . . . -175.04(10) ?
C77C C78C C79C C74C . . . . -0.72(17) ?
C75C C74C C79C C78C . . . . -0.83(16) ?
C72C C74C C79C C78C . . . . 179.11(10) ?
C78C C77C N80C O81C . . . . -169.20(14) ?
C76C C77C N80C O81C . . . . 13.51(17) ?
C78C C77C N80C O82C . . . . 11.95(15) ?
C76C C77C N80C O82C . . . . -165.34(12) ?
C10D C1D C2D C3D . . . . 57.80(12) ?
C1D C2D C3D O31D . . . . -175.17(8) ?
C1D C2D C3D C4D . . . . -58.97(12) ?
O31D C3D C4D C5D . . . . 177.85(8) ?
C2D C3D C4D C5D . . . . 58.64(12) ?
C3D C4D C5D C6D . . . . 177.62(8) ?
C3D C4D C5D C10D . . . . -54.79(12) ?
C4D C5D C6D C7D . . . . 77.67(12) ?
C10D C5D C6D C7D . . . . -50.38(11) ?
C5D C6D C7D O71D . . . . -70.22(11) ?
C5D C6D C7D C8D . . . . 48.73(11) ?
O71D C7D C8D C14D . . . . -55.35(11) ?
C6D C7D C8D C14D . . . . -176.57(7) ?
O71D C7D C8D C9D . . . . 69.15(11) ?
C6D C7D C8D C9D . . . . -52.07(10) ?
C14D C8D C9D C11D . . . . -50.89(9) ?
C7D C8D C9D C11D . . . . -176.41(7) ?
C14D C8D C9D C10D . . . . -177.17(7) ?
C7D C8D C9D C10D . . . . 57.32(9) ?
C2D C1D C10D C19D . . . . -169.27(8) ?
C2D C1D C10D C5D . . . . -52.91(11) ?
C2D C1D C10D C9D . . . . 68.34(13) ?
C6D C5D C10D C19D . . . . -68.21(12) ?
C4D C5D C10D C19D . . . . 164.80(9) ?
C6D C5D C10D C1D . . . . 177.31(7) ?
C4D C5D C10D C1D . . . . 50.33(12) ?
C6D C5D C10D C9D . . . . 53.83(10) ?
C4D C5D C10D C9D . . . . -73.16(11) ?
C11D C9D C10D C19D . . . . -62.23(12) ?
C8D C9D C10D C19D . . . . 62.94(11) ?
C11D C9D C10D C1D . . . . 56.93(10) ?
C8D C9D C10D C1D . . . . -177.90(7) ?
C11D C9D C10D C5D . . . . 177.43(7) ?
C8D C9D C10D C5D . . . . -57.40(9) ?
C8D C9D C11D C12D . . . . 48.16(9) ?
C10D C9D C11D C12D . . . . 173.23(7) ?
C9D C11D C12D O51D . . . . 67.55(11) ?
C9D C11D C12D C13D . . . . -51.19(10) ?
O51D C12D C13D C18D . . . . 173.58(7) ?
C11D C12D C13D C18D . . . . -67.24(11) ?
O51D C12D C13D C14D . . . . -64.54(9) ?
C11D C12D C13D C14D . . . . 54.65(9) ?
O51D C12D C13D C17D . . . . 47.84(11) ?
C11D C12D C13D C17D . . . . 167.02(7) ?
C7D C8D C14D C15D . . . . -52.90(10) ?
C9D C8D C14D C15D . . . . -178.50(7) ?
C7D C8D C14D C13D . . . . -174.34(7) ?
C9D C8D C14D C13D . . . . 60.05(9) ?
C12D C13D C14D C8D . . . . -61.18(9) ?
C18D C13D C14D C8D . . . . 57.99(11) ?
C17D C13D C14D C8D . . . . 174.86(7) ?
C12D C13D C14D C15D . . . . 170.14(7) ?
C18D C13D C14D C15D . . . . -70.70(11) ?
C17D C13D C14D C15D . . . . 46.17(8) ?
C8D C14D C15D C16D . . . . -159.08(8) ?
C13D C14D C15D C16D . . . . -33.09(10) ?
C14D C15D C16D C17D . . . . 6.91(10) ?
C15D C16D C17D C20D . . . . 149.46(8) ?
C15D C16D C17D C13D . . . . 21.27(9) ?
C12D C13D C17D C20D . . . . 79.71(10) ?
C18D C13D C17D C20D . . . . -45.20(11) ?
C14D C13D C17D C20D . . . . -164.01(8) ?
C12D C13D C17D C16D . . . . -156.88(7) ?
C18D C13D C17D C16D . . . . 78.21(11) ?
C14D C13D C17D C16D . . . . -40.60(8) ?
C16D C17D C20D C21D . . . . -178.10(8) ?
C13D C17D C20D C21D . . . . -59.03(11) ?
C16D C17D C20D C22D . . . . 56.45(11) ?
C13D C17D C20D C22D . . . . 175.52(8) ?
C21D C20D C22D C23D . . . . -60.58(14) ?
C17D C20D C22D C23D . . . . 66.30(13) ?
C20D C22D C23D C24D . . . . -177.03(11) ?
C22D C23D C24D S25D . . . . -170.50(9) ?
C23D C24D S25D S25C . . . . -68.36(12) ?
C24C S25C S25D C24D . . . . -92.50(10) ?
C2D C3D O31D C32D . . . . -97.75(12) ?
C4D C3D O31D C32D . . . . 142.29(10) ?
C3D O31D C32D O33D . . . . 2.95(19) ?
C3D O31D C32D C34D . . . . -176.98(9) ?
O33D C32D C34D C35D . . . . 8.64(18) ?
O31D C32D C34D C35D . . . . -171.42(10) ?
O33D C32D C34D C39D . . . . -171.73(13) ?
O31D C32D C34D C39D . . . . 8.20(14) ?
C39D C34D C35D C36D . . . . -0.89(16) ?
C32D C34D C35D C36D . . . . 178.74(10) ?
C34D C35D C36D C37D . . . . -0.22(17) ?
C35D C36D C37D C38D . . . . 1.11(16) ?
C35D C36D C37D N40D . . . . -178.56(10) ?
C36D C37D C38D C39D . . . . -0.85(15) ?
N40D C37D C38D C39D . . . . 178.82(9) ?
C37D C38D C39D C34D . . . . -0.31(15) ?
C35D C34D C39D C38D . . . . 1.16(15) ?
C32D C34D C39D C38D . . . . -178.45(10) ?
C36D C37D N40D O41D . . . . -22.29(17) ?
C38D C37D N40D O41D . . . . 158.02(12) ?
C36D C37D N40D O42D . . . . 158.71(12) ?
C38D C37D N40D O42D . . . . -20.98(16) ?
C11D C12D O51D C52D . . . . 84.22(10) ?
C13D C12D O51D C52D . . . . -154.48(8) ?
C12D O51D C52D O53D . . . . 2.82(17) ?
C12D O51D C52D C54D . . . . -176.12(7) ?
O53D C52D C54D C55D . . . . 1.71(17) ?
O51D C52D C54D C55D . . . . -179.33(9) ?
O53D C52D C54D C59D . . . . -177.41(12) ?
O51D C52D C54D C59D . . . . 1.54(13) ?
C59D C54D C55D C56D . . . . -0.16(15) ?
C52D C54D C55D C56D . . . . -179.29(10) ?
C54D C55D C56D C57D . . . . -0.10(15) ?
C55D C56D C57D C58D . . . . 0.65(15) ?
C55D C56D C57D N60D . . . . -179.55(9) ?
C56D C57D C58D C59D . . . . -0.92(14) ?
N60D C57D C58D C59D . . . . 179.28(8) ?
C57D C58D C59D C54D . . . . 0.62(13) ?
C55D C54D C59D C58D . . . . -0.11(14) ?
C52D C54D C59D C58D . . . . 178.99(9) ?
C56D C57D N60D O61D . . . . -8.63(14) ?
C58D C57D N60D O61D . . . . 171.17(10) ?
C56D C57D N60D O62D . . . . 172.00(10) ?
C58D C57D N60D O62D . . . . -8.20(13) ?
C6D C7D O71D C72D . . . . -95.17(11) ?
C8D C7D O71D C72D . . . . 142.45(8) ?
C7D O71D C72D O73D . . . . 3.00(14) ?
C7D O71D C72D C74D . . . . -175.25(7) ?
O73D C72D C74D C75D . . . . -3.39(14) ?
O71D C72D C74D C75D . . . . 174.89(9) ?
O73D C72D C74D C79D . . . . 178.07(10) ?
O71D C72D C74D C79D . . . . -3.65(12) ?
C79D C74D C75D C76D . . . . 1.11(15) ?
C72D C74D C75D C76D . . . . -177.45(9) ?
C74D C75D C76D C77D . . . . -1.58(16) ?
C75D C76D C77D C78D . . . . 0.78(16) ?
C75D C76D C77D N80D . . . . 179.98(10) ?
C76D C77D C78D C79D . . . . 0.51(16) ?
N80D C77D C78D C79D . . . . -178.70(9) ?
C77D C78D C79D C74D . . . . -1.00(15) ?
C75D C74D C79D C78D . . . . 0.22(15) ?
C72D C74D C79D C78D . . . . 178.73(9) ?
C76D C77D N80D O81D . . . . -10.08(15) ?
C78D C77D N80D O81D . . . . 169.16(10) ?
C76D C77D N80D O82D . . . . 170.88(11) ?
C78D C77D N80D O82D . . . . -9.88(15) ?
O103 C102 O104 C105 . . . . -4.9(2) ?
C101 C102 O104 C105 . . . . 177.15(11) ?
C102 O104 C105 C106 . . . . -147.30(13) ?
O203 C202 O204 C205 . . . . 15.3(4) ?
C201 C202 O204 C205 . . . . -165.4(4) ?
C202 O204 C205 C206 . . . . -169.5(3) ?
O213 C212 O214 C215 . . . . 6.4(4) ?
C211 C212 O214 C215 . . . . -174.0(3) ?
C212 O214 C215 C216 . . . . 105.6(5) ?
C301 C302 C303 C304 . . . . -172.4(5) ?
C302 C303 C304 C305 . . . . -171.8(5) ?
C303 C304 C305 C306 . . . . -176.7(5) ?
