#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/27/1502720.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1502720
loop_
_publ_author_name
'Matsuo, Yutaka'
'Lacher, Sebastian'
'Sakamoto, Aiko'
'Matsuo, Keiko'
'Nakamura, Eiichi'
_publ_contact_author             'MATSUO, Yutaka'
_publ_section_title
;
 Conical Pentaaryl[60]fullerene Thiols: Self-Assembled Monolayers on Gold
 and Photocurrent Generating Property
;
_journal_issue                   41
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              17741
_journal_paper_doi               10.1021/jp1059402
_journal_volume                  114
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C266 H120 O2 S4'
_chemical_formula_sum            'C266 H120 O2 S4'
_chemical_formula_weight         3475.86
_chemical_name_systematic
;
 C60biph5hexSAc_CS2_2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-06-21T20:50:09-00:00
_cell_angle_alpha                99.68
_cell_angle_beta                 104.3
_cell_angle_gamma                90.07
_cell_formula_units_Z            2
_cell_length_a                   17.009
_cell_length_b                   22.21
_cell_length_c                   22.825
_cell_measurement_reflns_used    145591
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     8228.216
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Imaging Plate'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1959
_diffrn_reflns_av_unetI/netI     0.2307
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            145591
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2460
_refine_ls_number_reflns         36679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.2931
_refine_ls_R_factor_gt           0.1072
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1716P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.3687
_reflns_number_gt                10788
_reflns_number_total             36679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp1059402_si_002.cif
_cod_data_source_block           biphSAc
_cod_original_cell_volume        8228.1
_cod_database_code               1502720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2757(8) 0.6698(5) 0.7792(4) 0.272(7) Uani 1 1 d . A 1
O2 O 0.4908(9) 0.7352(6) 0.7797(6) 0.145(4) Uiso 0.5 1 d P B 1
S1 S 0.32905(18) 0.56769(13) 0.75177(14) 0.1423(10) Uani 1 1 d . A 1
S2 S 0.6297(3) 0.7505(3) 0.8611(3) 0.137(2) Uani 0.5 1 d P B 1
C1 C 0.6790(3) 0.3730(3) 0.8288(3) 0.0671(16) Uani 1 1 d . A 1
C2 C 0.6795(3) 0.3728(3) 0.7622(3) 0.0636(15) Uani 1 1 d . A 1
C3 C 0.7469(3) 0.4045(2) 0.7604(3) 0.0577(14) Uani 1 1 d . A 1
C4 C 0.7995(3) 0.4200(3) 0.8223(3) 0.0641(16) Uani 1 1 d . A 1
C5 C 0.7652(3) 0.3976(3) 0.8621(3) 0.0667(16) Uani 1 1 d . A 1
C6 C 0.6521(3) 0.3106(3) 0.8427(3) 0.0605(15) Uani 1 1 d . A 1
C7 C 0.6303(3) 0.3297(3) 0.7063(3) 0.0603(15) Uani 1 1 d . A 1
C8 C 0.7760(3) 0.4086(3) 0.7035(3) 0.0621(15) Uani 1 1 d . A 1
C9 C 0.8879(3) 0.4429(3) 0.8352(3) 0.0636(16) Uani 1 1 d . A 1
C10 C 0.8138(3) 0.3833(3) 0.9231(3) 0.0614(15) Uani 1 1 d . A 1
C11 C 0.6846(3) 0.3127(3) 0.6608(3) 0.0642(16) Uani 1 1 d . A 1
C12 C 0.7493(3) 0.3489(3) 0.6587(3) 0.0641(15) Uani 1 1 d . A 1
C13 C 0.8698(3) 0.4025(3) 0.7202(3) 0.0680(16) Uani 1 1 d . A 1
C14 C 0.9186(3) 0.4177(3) 0.7779(3) 0.0650(16) Uani 1 1 d . A 1
C15 C 0.9374(3) 0.4054(3) 0.8817(3) 0.0628(15) Uani 1 1 d . A 1
C16 C 0.9035(3) 0.3785(3) 0.9197(3) 0.0644(16) Uani 1 1 d . A 1
C17 C 0.7926(3) 0.3146(3) 0.9220(3) 0.0620(15) Uani 1 1 d . A 1
C18 C 0.7230(3) 0.2842(3) 0.8869(3) 0.0631(15) Uani 1 1 d . A 1
C19 C 0.6398(3) 0.2595(3) 0.7871(3) 0.0623(15) Uani 1 1 d . A 1
C20 C 0.6277(3) 0.2673(3) 0.7275(3) 0.0646(16) Uani 1 1 d . A 1
C21 C 0.6861(3) 0.2485(3) 0.6433(3) 0.0677(16) Uani 1 1 d . A 1
C22 C 0.8168(3) 0.3219(3) 0.6396(3) 0.0668(16) Uani 1 1 d . A 1
C23 C 0.8899(4) 0.3545(3) 0.6774(3) 0.0669(16) Uani 1 1 d . A 1
C24 C 0.9911(3) 0.3851(3) 0.7954(3) 0.0658(16) Uani 1 1 d . A 1
C25 C 1.0020(3) 0.3761(3) 0.8590(3) 0.0694(17) Uani 1 1 d . A 1
C26 C 0.9331(4) 0.3216(3) 0.9358(3) 0.0696(17) Uani 1 1 d . A 1
C27 C 0.8653(3) 0.2824(3) 0.9377(3) 0.0659(16) Uani 1 1 d . A 1
C28 C 0.7234(3) 0.2201(3) 0.8666(3) 0.0643(16) Uani 1 1 d . A 1
C29 C 0.6728(3) 0.2043(3) 0.8059(3) 0.0675(16) Uani 1 1 d . A 1
C30 C 0.6507(3) 0.2203(3) 0.6846(3) 0.0659(16) Uani 1 1 d . A 1
C31 C 0.7501(4) 0.2213(3) 0.6225(3) 0.0701(17) Uani 1 1 d . A 1
C32 C 0.8168(3) 0.2594(3) 0.6196(3) 0.0717(17) Uani 1 1 d . A 1
C33 C 0.9618(3) 0.3239(3) 0.6929(3) 0.0694(17) Uani 1 1 d . A 1
C34 C 1.0125(3) 0.3399(3) 0.7529(3) 0.0677(16) Uani 1 1 d . A 1
C35 C 1.0357(3) 0.3233(3) 0.8767(3) 0.0701(17) Uani 1 1 d . A 1
C36 C 0.9996(3) 0.2947(3) 0.9174(3) 0.0694(17) Uani 1 1 d . A 1
C37 C 0.8663(4) 0.2200(3) 0.9210(3) 0.0680(16) Uani 1 1 d . A 1
C38 C 0.7933(4) 0.1879(3) 0.8847(3) 0.0700(17) Uani 1 1 d . A 1
C39 C 0.6901(3) 0.1578(3) 0.7643(3) 0.0652(16) Uani 1 1 d . A 1
C40 C 0.6801(4) 0.1661(3) 0.7011(3) 0.0707(17) Uani 1 1 d . A 1
C41 C 0.7816(4) 0.1646(3) 0.6410(3) 0.0731(17) Uani 1 1 d . A 1
C42 C 0.8911(4) 0.2265(3) 0.6376(3) 0.0747(18) Uani 1 1 d . A 1
C43 C 0.9625(4) 0.2589(3) 0.6730(3) 0.0783(19) Uani 1 1 d . A 1
C44 C 1.0458(3) 0.2840(3) 0.7719(3) 0.0725(18) Uani 1 1 d . A 1
C45 C 1.0560(3) 0.2753(3) 0.8325(4) 0.0758(19) Uani 1 1 d . A 1
C46 C 0.9988(3) 0.2300(3) 0.8979(3) 0.0732(18) Uani 1 1 d . A 1
C47 C 0.9333(4) 0.1923(3) 0.8999(3) 0.0709(17) Uani 1 1 d . A 1
C48 C 0.8134(4) 0.1395(3) 0.8407(3) 0.0741(18) Uani 1 1 d . A 1
C49 C 0.7641(4) 0.1244(3) 0.7816(3) 0.0748(18) Uani 1 1 d . A 1
C50 C 0.7476(4) 0.1375(3) 0.6790(3) 0.0726(17) Uani 1 1 d . A 1
C51 C 0.8697(4) 0.1683(3) 0.6507(3) 0.0791(18) Uani 1 1 d . A 1
C52 C 1.0143(4) 0.2335(4) 0.7230(3) 0.0776(19) Uani 1 1 d . A 1
C53 C 1.0337(4) 0.2172(3) 0.8454(4) 0.0760(18) Uani 1 1 d . A 1
C54 C 0.9016(4) 0.1432(3) 0.8507(3) 0.0747(17) Uani 1 1 d . A 1
C55 C 0.7981(4) 0.1129(3) 0.7295(3) 0.0775(18) Uani 1 1 d . A 1
C56 C 0.9193(4) 0.1449(3) 0.6982(4) 0.0821(19) Uani 1 1 d . A 1
C57 C 0.9931(4) 0.1773(3) 0.7345(4) 0.0773(18) Uani 1 1 d . A 1
C58 C 1.0043(4) 0.1690(3) 0.7974(4) 0.0810(19) Uani 1 1 d . A 1
C59 C 0.9353(4) 0.1309(3) 0.8009(4) 0.085(2) Uani 1 1 d . A 1
C60 C 0.8831(4) 0.1156(3) 0.7386(4) 0.0792(19) Uani 1 1 d . A 1
C61 C 0.5763(3) 0.3130(3) 0.8688(3) 0.0620(15) Uani 1 1 d . A 1
C62 C 0.5830(4) 0.3307(3) 0.9310(3) 0.0739(17) Uani 1 1 d . A 1
H62 H 0.6334 0.343 0.9575 0.089 Uiso 1 1 calc R A 1
C63 C 0.5142(4) 0.3301(3) 0.9544(3) 0.0769(18) Uani 1 1 d . A 1
H63 H 0.5194 0.3423 0.9963 0.092 Uiso 1 1 calc R A 1
C64 C 0.4378(3) 0.3114(3) 0.9155(3) 0.0693(16) Uani 1 1 d . A 1
C65 C 0.4328(4) 0.2960(3) 0.8545(3) 0.0757(18) Uani 1 1 d . A 1
H65 H 0.3824 0.2847 0.8275 0.091 Uiso 1 1 calc R A 1
C66 C 0.5002(3) 0.2967(3) 0.8312(3) 0.0700(17) Uani 1 1 d . A 1
H66 H 0.4941 0.2858 0.7891 0.084 Uiso 1 1 calc R A 1
C67 C 0.3657(3) 0.3063(3) 0.9399(3) 0.0702(17) Uani 1 1 d . A 1
C68 C 0.3546(4) 0.3463(3) 0.9907(3) 0.0809(19) Uani 1 1 d . A 1
H68 H 0.3942 0.3767 1.0111 0.097 Uiso 1 1 calc R A 1
C69 C 0.2843(5) 0.3414(4) 1.0114(4) 0.103(3) Uani 1 1 d . A 1
H69 H 0.277 0.3688 1.045 0.123 Uiso 1 1 calc R A 1
C70 C 0.2254(5) 0.2954(5) 0.9816(5) 0.109(3) Uani 1 1 d . A 1
H70 H 0.1785 0.2921 0.995 0.131 Uiso 1 1 calc R A 1
C71 C 0.2368(4) 0.2553(4) 0.9326(5) 0.102(3) Uani 1 1 d . A 1
H71 H 0.1977 0.2242 0.9134 0.122 Uiso 1 1 calc R A 1
C72 C 0.3057(3) 0.2599(3) 0.9108(3) 0.085(2) Uani 1 1 d . A 1
H72 H 0.3121 0.2324 0.8769 0.101 Uiso 1 1 calc R A 1
C73 C 0.5448(3) 0.3492(3) 0.6752(3) 0.0605(15) Uani 1 1 d . A 1
C74 C 0.4926(4) 0.3764(3) 0.7081(3) 0.085(2) Uani 1 1 d . A 1
H74 H 0.5095 0.3849 0.7507 0.102 Uiso 1 1 calc R A 1
C75 C 0.4163(3) 0.3912(3) 0.6795(3) 0.0784(19) Uani 1 1 d . A 1
H75 H 0.3825 0.4093 0.7031 0.094 Uiso 1 1 calc R A 1
C76 C 0.3883(3) 0.3799(3) 0.6164(3) 0.0640(16) Uani 1 1 d . A 1
C77 C 0.4415(3) 0.3529(3) 0.5833(3) 0.0727(17) Uani 1 1 d . A 1
H77 H 0.4251 0.345 0.5407 0.087 Uiso 1 1 calc R A 1
C78 C 0.5172(3) 0.3376(3) 0.6122(3) 0.0754(18) Uani 1 1 d . A 1
H78 H 0.5509 0.319 0.5887 0.09 Uiso 1 1 calc R A 1
C79 C 0.3050(3) 0.3956(3) 0.5838(3) 0.0674(16) Uani 1 1 d . A 1
C80 C 0.2641(4) 0.3611(3) 0.5285(3) 0.0771(18) Uani 1 1 d . A 1
H80 H 0.2886 0.3275 0.5114 0.093 Uiso 1 1 calc R A 1
C81 C 0.1870(4) 0.3755(4) 0.4976(4) 0.095(2) Uani 1 1 d . A 1
H81 H 0.16 0.3514 0.4606 0.113 Uiso 1 1 calc R A 1
C82 C 0.1511(4) 0.4258(4) 0.5224(4) 0.095(2) Uani 1 1 d . A 1
H82 H 0.0998 0.436 0.5019 0.114 Uiso 1 1 calc R A 1
C83 C 0.1905(4) 0.4604(4) 0.5764(4) 0.100(2) Uani 1 1 d . A 1
H83 H 0.1663 0.4945 0.5927 0.12 Uiso 1 1 calc R A 1
C84 C 0.2674(4) 0.4452(4) 0.6080(3) 0.089(2) Uani 1 1 d . A 1
H84 H 0.2932 0.4688 0.6456 0.107 Uiso 1 1 calc R A 1
C85 C 0.7516(3) 0.4666(3) 0.6774(3) 0.0638(15) Uani 1 1 d . A 1
C86 C 0.6735(4) 0.4887(3) 0.6748(3) 0.0769(18) Uani 1 1 d . A 1
H86 H 0.6352 0.4661 0.6859 0.092 Uiso 1 1 calc R A 1
C87 C 0.6534(4) 0.5435(3) 0.6558(3) 0.0796(19) Uani 1 1 d . A 1
H87 H 0.6016 0.5575 0.6546 0.095 Uiso 1 1 calc R A 1
C88 C 0.7094(4) 0.5790(3) 0.6380(3) 0.0790(18) Uani 1 1 d . A 1
C89 C 0.7846(4) 0.5543(4) 0.6383(3) 0.089(2) Uani 1 1 d . A 1
H89 H 0.822 0.5754 0.6248 0.106 Uiso 1 1 calc R A 1
C90 C 0.8055(4) 0.5003(3) 0.6575(3) 0.085(2) Uani 1 1 d . A 1
H90 H 0.8567 0.4858 0.6573 0.101 Uiso 1 1 calc R A 1
C91 C 0.6920(5) 0.6400(3) 0.6226(3) 0.084(2) Uani 1 1 d . A 1
C92 C 0.6111(5) 0.6522(4) 0.5912(4) 0.097(2) Uani 1 1 d . A 1
H92 H 0.5708 0.6211 0.5783 0.116 Uiso 1 1 calc R A 1
C93 C 0.5938(7) 0.7106(5) 0.5805(4) 0.118(3) Uani 1 1 d . A 1
H93 H 0.5412 0.719 0.5609 0.142 Uiso 1 1 calc R A 1
C94 C 0.6527(8) 0.7562(5) 0.5983(5) 0.120(3) Uani 1 1 d . A 1
H94 H 0.6395 0.7956 0.5915 0.144 Uiso 1 1 calc R A 1
C95 C 0.7318(7) 0.7449(4) 0.6262(4) 0.121(3) Uani 1 1 d . A 1
H95 H 0.7725 0.7756 0.6361 0.145 Uiso 1 1 calc R A 1
C96 C 0.7495(5) 0.6863(4) 0.6393(4) 0.097(2) Uani 1 1 d . A 1
H96 H 0.8019 0.6789 0.6601 0.117 Uiso 1 1 calc R A 1
C97 C 0.8997(3) 0.5126(3) 0.8535(3) 0.0643(16) Uani 1 1 d . A 1
C98 C 0.8422(4) 0.5502(3) 0.8260(3) 0.082(2) Uani 1 1 d . A 1
H98 H 0.7961 0.5326 0.7967 0.098 Uiso 1 1 calc R A 1
C99 C 0.8516(4) 0.6128(3) 0.8409(3) 0.0803(19) Uani 1 1 d . A 1
H99 H 0.8125 0.6367 0.8208 0.096 Uiso 1 1 calc R A 1
C100 C 0.9180(4) 0.6412(3) 0.8853(3) 0.0670(16) Uani 1 1 d . A 1
C101 C 0.9764(4) 0.6036(3) 0.9116(3) 0.0753(18) Uani 1 1 d . A 1
H101 H 1.0228 0.6213 0.9405 0.09 Uiso 1 1 calc R A 1
C102 C 0.9676(4) 0.5402(3) 0.8961(3) 0.0701(17) Uani 1 1 d . A 1
H102 H 1.0079 0.5163 0.9147 0.084 Uiso 1 1 calc R A 1
C103 C 0.9262(4) 0.7079(3) 0.9041(3) 0.0763(18) Uani 1 1 d . A 1
C104 C 0.8575(5) 0.7414(4) 0.9058(3) 0.090(2) Uani 1 1 d . A 1
H104 H 0.8068 0.7211 0.8938 0.108 Uiso 1 1 calc R A 1
C105 C 0.8626(6) 0.8050(4) 0.9253(4) 0.102(2) Uani 1 1 d . A 1
H105 H 0.816 0.8264 0.9268 0.122 Uiso 1 1 calc R A 1
C106 C 0.9378(6) 0.8350(4) 0.9421(4) 0.106(3) Uani 1 1 d . A 1
H106 H 0.9418 0.8772 0.9543 0.127 Uiso 1 1 calc R A 1
C107 C 1.0065(6) 0.8035(4) 0.9410(4) 0.102(2) Uani 1 1 d . A 1
H107 H 1.0571 0.824 0.9529 0.123 Uiso 1 1 calc R A 1
C108 C 1.0001(5) 0.7403(3) 0.9220(3) 0.091(2) Uani 1 1 d . A 1
H108 H 1.0472 0.7192 0.9213 0.11 Uiso 1 1 calc R A 1
C109 C 0.8072(3) 0.4242(3) 0.9820(3) 0.0603(15) Uani 1 1 d . A 1
C110 C 0.8181(3) 0.4872(3) 0.9900(3) 0.0717(17) Uani 1 1 d . A 1
H110 H 0.8253 0.5047 0.9574 0.086 Uiso 1 1 calc R A 1
C111 C 0.8186(3) 0.5245(3) 1.0444(3) 0.0717(17) Uani 1 1 d . A 1
H111 H 0.8264 0.5665 1.0478 0.086 Uiso 1 1 calc R A 1
C112 C 0.8075(3) 0.5001(3) 1.0953(3) 0.0689(17) Uani 1 1 d . A 1
C113 C 0.7980(4) 0.4384(3) 1.0875(3) 0.0722(17) Uani 1 1 d . A 1
H113 H 0.7925 0.4207 1.1205 0.087 Uiso 1 1 calc R A 1
C114 C 0.7960(3) 0.4008(3) 1.0326(3) 0.0720(17) Uani 1 1 d . A 1
H114 H 0.787 0.3589 1.0291 0.086 Uiso 1 1 calc R A 1
C115 C 0.8094(3) 0.5399(3) 1.1540(3) 0.0720(17) Uani 1 1 d . A 1
C116 C 0.7769(4) 0.5973(3) 1.1575(3) 0.0823(19) Uani 1 1 d . A 1
H116 H 0.7555 0.612 1.1213 0.099 Uiso 1 1 calc R A 1
C117 C 0.7751(4) 0.6330(4) 1.2122(4) 0.096(2) Uani 1 1 d . A 1
H117 H 0.7529 0.6713 1.2126 0.116 Uiso 1 1 calc R A 1
C118 C 0.8061(5) 0.6124(4) 1.2664(4) 0.100(3) Uani 1 1 d . A 1
H118 H 0.8049 0.6365 1.3037 0.12 Uiso 1 1 calc R A 1
C119 C 0.8393(5) 0.5553(4) 1.2649(4) 0.100(2) Uani 1 1 d . A 1
H119 H 0.8608 0.5411 1.3014 0.119 Uiso 1 1 calc R A 1
C120 C 0.8405(4) 0.5196(4) 1.2099(3) 0.086(2) Uani 1 1 d . A 1
H120 H 0.8623 0.4812 1.2097 0.103 Uiso 1 1 calc R A 1
C121 C 0.6266(4) 0.4288(3) 0.8526(3) 0.0829(19) Uani 1 1 d . A 1
H12A H 0.5698 0.4151 0.839 0.099 Uiso 1 1 calc R A 1
H12B H 0.641 0.4351 0.8971 0.099 Uiso 1 1 calc R A 1
C122 C 0.6335(4) 0.4898(3) 0.8341(3) 0.086(2) Uani 1 1 d . A 1
H12C H 0.6899 0.5045 0.8478 0.103 Uiso 1 1 calc R A 1
H12D H 0.6181 0.4845 0.7896 0.103 Uiso 1 1 calc R A 1
C123 C 0.5830(6) 0.5371(4) 0.8588(4) 0.113(3) Uani 1 1 d . A 1
H12E H 0.5937 0.5382 0.9027 0.135 Uiso 1 1 calc R A 1
H12F H 0.6013 0.5764 0.8527 0.135 Uiso 1 1 calc R A 1
C124 C 0.4991(6) 0.5309(5) 0.8346(6) 0.096(3) Uani 0.7 1 d P A 1
H12J H 0.4777 0.4977 0.8497 0.116 Uiso 1 1 calc R A 1
H12K H 0.4877 0.5201 0.7902 0.116 Uiso 1 1 calc R A 1
C125 C 0.4532(6) 0.5926(6) 0.8522(5) 0.175(5) Uani 1 1 d . A 1
H12G H 0.4676 0.6061 0.8963 0.21 Uiso 1 1 calc R A 1
H12H H 0.4688 0.625 0.8331 0.21 Uiso 1 1 calc R A 1
C126 C 0.3665(6) 0.5784(6) 0.8301(4) 0.146(4) Uani 1 1 d . A 1
H12E H 0.3383 0.6114 0.8485 0.176 Uiso 1 1 calc R A 1
H12F H 0.3541 0.5417 0.8444 0.176 Uiso 1 1 calc R A 1
C127 C 0.2782(6) 0.6296(5) 0.7400(6) 0.136(4) Uani 1 1 d . A 1
C128 C 0.2333(6) 0.6310(5) 0.6747(5) 0.144(4) Uani 1 1 d . A 1
H12G H 0.2433 0.5947 0.6487 0.215 Uiso 1 1 calc R A 1
H12H H 0.2517 0.6663 0.6619 0.215 Uiso 1 1 calc R A 1
H12I H 0.1761 0.6329 0.6719 0.215 Uiso 1 1 calc R A 1
C201 C 0.3891(3) 1.0193(3) 0.7404(3) 0.087(2) Uani 1 1 d . B 1
C202 C 0.4093(3) 0.9834(3) 0.6869(3) 0.0710(17) Uani 1 1 d . B 1
C203 C 0.3453(3) 0.9435(3) 0.6557(3) 0.0627(15) Uani 1 1 d . B 1
C204 C 0.2778(4) 0.9563(3) 0.6838(3) 0.0684(16) Uani 1 1 d . B 1
C205 C 0.3028(4) 1.0030(3) 0.7353(3) 0.0733(17) Uani 1 1 d . B 1
C206 C 0.4228(3) 1.0879(3) 0.7619(3) 0.0724(17) Uani 1 1 d . B 1
C207 C 0.4789(3) 0.9997(3) 0.6597(3) 0.0668(16) Uani 1 1 d . B 1
C208 C 0.3373(3) 0.9075(3) 0.5915(3) 0.0651(16) Uani 1 1 d . B 1
C209 C 0.1903(4) 0.9368(3) 0.6498(3) 0.0700(17) Uani 1 1 d . B 1
C210 C 0.2411(4) 1.0485(3) 0.7547(3) 0.0682(16) Uani 1 1 d . B 1
C211 C 0.4601(3) 1.1082(3) 0.7131(3) 0.0702(17) Uani 1 1 d . B 1
C212 C 0.4859(3) 1.0702(3) 0.6683(3) 0.0708(17) Uani 1 1 d . B 1
C213 C 0.4470(3) 0.9847(3) 0.5888(3) 0.0663(16) Uani 1 1 d . B 1
C214 C 0.3852(4) 0.9441(3) 0.5587(3) 0.0646(15) Uani 1 1 d . B 1
C215 C 0.2499(4) 0.9148(3) 0.5542(3) 0.0692(17) Uani 1 1 d . B 1
C216 C 0.1856(4) 0.9279(3) 0.5800(3) 0.0692(17) Uani 1 1 d . B 1
C217 C 0.1401(4) 0.9935(3) 0.6563(3) 0.0700(17) Uani 1 1 d . B 1
C218 C 0.1632(4) 1.0421(3) 0.7024(3) 0.0713(17) Uani 1 1 d . B 1
C219 C 0.2724(4) 1.1130(3) 0.7541(3) 0.0666(16) Uani 1 1 d . B 1
C220 C 0.3504(4) 1.1305(3) 0.7567(3) 0.0693(17) Uani 1 1 d . B 1
C221 C 0.4325(3) 1.1665(3) 0.7012(3) 0.0674(16) Uani 1 1 d . B 1
C222 C 0.4843(3) 1.0897(3) 0.6107(3) 0.0607(15) Uani 1 1 d . B 1
C223 C 0.4606(3) 1.0373(3) 0.5632(3) 0.0637(15) Uani 1 1 d . B 1
C224 C 0.3344(3) 0.9529(3) 0.5009(3) 0.0644(15) Uani 1 1 d . B 1
C225 C 0.2505(4) 0.9354(3) 0.4986(3) 0.0678(16) Uani 1 1 d . B 1
C226 C 0.1207(4) 0.9617(3) 0.5508(3) 0.0750(18) Uani 1 1 d . B 1
C227 C 0.0933(4) 1.0021(3) 0.5975(3) 0.0730(18) Uani 1 1 d . B 1
C228 C 0.1407(4) 1.1021(3) 0.6917(3) 0.0689(17) Uani 1 1 d . B 1
C229 C 0.2058(4) 1.1455(3) 0.7233(3) 0.0714(17) Uani 1 1 d . B 1
C230 C 0.3656(4) 1.1802(3) 0.7280(3) 0.0684(16) Uani 1 1 d . B 1
C231 C 0.4351(3) 1.1878(3) 0.6477(3) 0.0712(17) Uani 1 1 d . B 1
C232 C 0.4622(3) 1.1470(3) 0.6013(3) 0.0696(17) Uani 1 1 d . B 1
C233 C 0.4147(3) 1.0448(3) 0.5055(3) 0.0648(16) Uani 1 1 d . B 1
C234 C 0.3491(3) 1.0011(3) 0.4735(3) 0.0666(16) Uani 1 1 d . B 1
C235 C 0.1872(4) 0.9664(3) 0.4674(3) 0.0742(18) Uani 1 1 d . B 1
C236 C 0.1195(3) 0.9801(3) 0.4948(3) 0.0754(18) Uani 1 1 d . B 1
C237 C 0.0680(3) 1.0596(3) 0.5870(3) 0.0731(18) Uani 1 1 d . B 1
C238 C 0.0904(3) 1.1105(3) 0.6342(3) 0.0730(18) Uani 1 1 d . B 1
C239 C 0.2203(3) 1.1965(3) 0.6983(3) 0.0711(17) Uani 1 1 d . B 1
C240 C 0.3022(4) 1.2144(3) 0.7008(3) 0.0665(16) Uani 1 1 d . B 1
C241 C 0.3680(4) 1.2219(3) 0.6178(3) 0.0745(18) Uani 1 1 d . B 1
C242 C 0.4125(4) 1.1548(3) 0.5414(3) 0.0711(17) Uani 1 1 d . B 1
C243 C 0.3889(3) 1.1054(3) 0.4946(3) 0.0656(16) Uani 1 1 d . B 1
C244 C 0.2815(4) 1.0347(3) 0.4431(3) 0.0696(17) Uani 1 1 d . B 1
C245 C 0.2019(3) 1.0175(3) 0.4401(3) 0.0691(16) Uani 1 1 d . B 1
C246 C 0.0934(3) 1.0400(3) 0.4842(3) 0.0774(19) Uani 1 1 d . B 1
C247 C 0.0677(3) 1.0789(3) 0.5293(3) 0.0752(18) Uani 1 1 d . B 1
C248 C 0.1058(4) 1.1633(3) 0.6077(3) 0.0748(18) Uani 1 1 d . B 1
C249 C 0.1691(4) 1.2049(3) 0.6392(3) 0.0711(17) Uani 1 1 d . B 1
C250 C 0.3035(4) 1.2348(3) 0.6445(3) 0.0698(17) Uani 1 1 d . B 1
C251 C 0.3537(4) 1.2008(3) 0.5518(3) 0.0722(17) Uani 1 1 d . B 1
C252 C 0.3068(4) 1.0986(3) 0.4565(3) 0.0711(17) Uani 1 1 d . B 1
C253 C 0.1445(3) 1.0632(3) 0.4500(3) 0.0704(17) Uani 1 1 d . B 1
C254 C 0.0919(4) 1.1416(3) 0.5428(3) 0.0776(19) Uani 1 1 d . B 1
C255 C 0.2208(4) 1.2281(3) 0.6052(4) 0.0766(18) Uani 1 1 d . B 1
C256 C 0.2749(4) 1.1950(3) 0.5153(3) 0.0751(18) Uani 1 1 d . B 1
C257 C 0.2503(4) 1.1432(3) 0.4665(3) 0.0733(17) Uani 1 1 d . B 1
C258 C 0.1676(4) 1.1249(3) 0.4634(3) 0.0760(18) Uani 1 1 d . B 1
C259 C 0.1416(4) 1.1651(3) 0.5096(3) 0.0761(18) Uani 1 1 d . B 1
C260 C 0.2071(4) 1.2087(3) 0.5423(3) 0.0754(18) Uani 1 1 d . B 1
C261 C 0.4833(3) 1.1024(3) 0.8242(3) 0.0645(15) Uani 1 1 d . B 1
C262 C 0.5592(4) 1.0808(3) 0.8341(3) 0.0758(18) Uani 1 1 d . B 1
H262 H 0.5729 1.0535 0.803 0.091 Uiso 1 1 calc R B 1
C263 C 0.6165(4) 1.0981(4) 0.8888(3) 0.086(2) Uani 1 1 d . B 1
H263 H 0.6677 1.0821 0.8932 0.103 Uiso 1 1 calc R B 1
C264 C 0.6009(4) 1.1380(3) 0.9369(3) 0.0758(18) Uani 1 1 d . B 1
C265 C 0.5248(5) 1.1608(3) 0.9271(3) 0.105(3) Uani 1 1 d . B 1
H265 H 0.5116 1.189 0.9579 0.126 Uiso 1 1 calc R B 1
C266 C 0.4674(5) 1.1427(4) 0.8722(3) 0.107(3) Uani 1 1 d . B 1
H266 H 0.4159 1.1584 0.8676 0.128 Uiso 1 1 calc R B 1
C267 C 0.6633(5) 1.1591(4) 0.9938(3) 0.089(2) Uani 1 1 d . B 1
C268 C 0.7206(6) 1.1224(7) 1.0176(5) 0.199(7) Uani 1 1 d . B 1
H268 H 0.7234 1.0833 0.9962 0.239 Uiso 1 1 calc R B 1
C269 C 0.7758(8) 1.1418(12) 1.0736(7) 0.267(11) Uani 1 1 d . B 1
H269 H 0.8117 1.115 1.0921 0.321 Uiso 1 1 calc R B 1
C270 C 0.7757(10) 1.2016(10) 1.1009(7) 0.198(8) Uani 1 1 d . B 1
H270 H 0.8173 1.2161 1.1354 0.238 Uiso 1 1 calc R B 1
C271 C 0.7239(14) 1.2373(7) 1.0824(8) 0.238(11) Uani 1 1 d . B 1
H271 H 0.7223 1.2768 1.1033 0.286 Uiso 1 1 calc R B 1
C272 C 0.6668(9) 1.2132(5) 1.0265(5) 0.193(6) Uani 1 1 d . B 1
H272 H 0.6271 1.2394 1.0116 0.232 Uiso 1 1 calc R B 1
C273 C 0.5602(3) 0.9709(3) 0.6823(3) 0.0671(16) Uani 1 1 d . B 1
C274 C 0.6311(4) 0.9999(3) 0.6844(4) 0.089(2) Uani 1 1 d . B 1
H274 H 0.6298 1.0384 0.6733 0.107 Uiso 1 1 calc R B 1
C275 C 0.7049(4) 0.9745(4) 0.7023(4) 0.095(2) Uani 1 1 d . B 1
H275 H 0.7515 0.9968 0.7029 0.115 Uiso 1 1 calc R B 1
C276 C 0.7137(4) 0.9193(4) 0.7189(3) 0.0764(18) Uani 1 1 d . B 1
C277 C 0.6415(5) 0.8903(5) 0.7166(5) 0.133(4) Uani 1 1 d . B 1
H277 H 0.6432 0.852 0.7281 0.16 Uiso 1 1 calc R B 1
C278 C 0.5663(5) 0.9146(4) 0.6983(4) 0.121(3) Uani 1 1 d . B 1
H278 H 0.5195 0.8921 0.6969 0.146 Uiso 1 1 calc R B 1
C279 C 0.7946(5) 0.8934(4) 0.7358(4) 0.102(3) Uani 1 1 d . B 1
C280 C 0.8592(6) 0.9183(6) 0.7208(6) 0.174(5) Uani 1 1 d . B 1
H280 H 0.8508 0.9511 0.6997 0.209 Uiso 1 1 calc R B 1
C281 C 0.9377(7) 0.8963(7) 0.7361(7) 0.215(7) Uani 1 1 d . B 1
H281 H 0.9801 0.9132 0.7242 0.259 Uiso 1 1 calc R B 1
C282 C 0.9508(7) 0.8491(6) 0.7689(6) 0.172(5) Uani 1 1 d . B 1
H282 H 1.0031 0.836 0.782 0.207 Uiso 1 1 calc R B 1
C283 C 0.8868(6) 0.8215(5) 0.7825(4) 0.128(3) Uani 1 1 d . B 1
H283 H 0.8945 0.7872 0.8013 0.153 Uiso 1 1 calc R B 1
C284 C 0.8088(5) 0.8460(4) 0.7672(4) 0.109(3) Uani 1 1 d . B 1
H284 H 0.7662 0.8291 0.7789 0.131 Uiso 1 1 calc R B 1
C285 C 0.3568(4) 0.8404(3) 0.5874(3) 0.0709(17) Uani 1 1 d . B 1
C286 C 0.3630(5) 0.8092(3) 0.6363(3) 0.098(2) Uani 1 1 d . B 1
H286 H 0.359 0.8306 0.674 0.118 Uiso 1 1 calc R B 1
C287 C 0.3751(5) 0.7469(3) 0.6299(4) 0.097(2) Uani 1 1 d . B 1
H287 H 0.3795 0.7275 0.6637 0.117 Uiso 1 1 calc R B 1
C288 C 0.3805(4) 0.7134(3) 0.5753(3) 0.0763(18) Uani 1 1 d . B 1
C289 C 0.3728(4) 0.7437(3) 0.5276(3) 0.091(2) Uani 1 1 d . B 1
H289 H 0.3745 0.7221 0.4894 0.109 Uiso 1 1 calc R B 1
C290 C 0.3624(5) 0.8059(3) 0.5345(4) 0.092(2) Uani 1 1 d . B 1
H290 H 0.3591 0.8249 0.5007 0.11 Uiso 1 1 calc R B 1
C291 C 0.3916(4) 0.6462(3) 0.5686(4) 0.084(2) Uani 1 1 d . B 1
C292 C 0.4173(4) 0.6169(4) 0.6190(4) 0.099(2) Uani 1 1 d . B 1
H292 H 0.4276 0.6394 0.6586 0.118 Uiso 1 1 calc R B 1
C293 C 0.4277(5) 0.5543(4) 0.6103(5) 0.105(3) Uani 1 1 d . B 1
H293 H 0.4436 0.5351 0.6443 0.126 Uiso 1 1 calc R B 1
C294 C 0.4150(6) 0.5207(4) 0.5533(6) 0.118(3) Uani 1 1 d . B 1
H294 H 0.4246 0.4792 0.5485 0.141 Uiso 1 1 calc R B 1
C295 C 0.3884(7) 0.5473(4) 0.5033(5) 0.140(4) Uani 1 1 d . B 1
H295 H 0.3786 0.524 0.4641 0.168 Uiso 1 1 calc R B 1
C296 C 0.3756(6) 0.6098(4) 0.5106(4) 0.127(3) Uani 1 1 d . B 1
H296 H 0.356 0.6276 0.4761 0.152 Uiso 1 1 calc R B 1
C297 C 0.1540(4) 0.8795(3) 0.6642(3) 0.0756(18) Uani 1 1 d . B 1
C298 C 0.1957(5) 0.8468(4) 0.7075(4) 0.098(2) Uani 1 1 d . B 1
H298 H 0.2475 0.8607 0.7307 0.118 Uiso 1 1 calc R B 1
C299 C 0.1620(5) 0.7939(4) 0.7172(4) 0.100(2) Uani 1 1 d . B 1
H299 H 0.1917 0.7733 0.747 0.12 Uiso 1 1 calc R B 1
C300 C 0.0870(4) 0.7708(3) 0.6847(3) 0.0801(19) Uani 1 1 d . B 1
C301 C 0.0431(5) 0.8048(4) 0.6420(4) 0.104(3) Uani 1 1 d . B 1
H301 H -0.009 0.791 0.6195 0.125 Uiso 1 1 calc R B 1
C302 C 0.0754(4) 0.8581(3) 0.6328(4) 0.092(2) Uani 1 1 d . B 1
H302 H 0.0442 0.8803 0.605 0.111 Uiso 1 1 calc R B 1
C303 C 0.0552(4) 0.7104(4) 0.6921(4) 0.089(2) Uani 1 1 d . B 1
C304 C 0.0612(5) 0.6970(4) 0.7495(4) 0.101(2) Uani 1 1 d . B 1
H304 H 0.0834 0.7263 0.7841 0.121 Uiso 1 1 calc R B 1
C305 C 0.0343(5) 0.6401(4) 0.7566(4) 0.105(2) Uani 1 1 d . B 1
H305 H 0.0378 0.6315 0.7957 0.126 Uiso 1 1 calc R B 1
C306 C 0.0025(5) 0.5966(4) 0.7056(5) 0.116(3) Uani 1 1 d . B 1
H306 H -0.0138 0.558 0.71 0.139 Uiso 1 1 calc R B 1
C307 C -0.0053(5) 0.6106(4) 0.6476(5) 0.117(3) Uani 1 1 d . B 1
H307 H -0.0277 0.5815 0.6131 0.14 Uiso 1 1 calc R B 1
C308 C 0.0196(4) 0.6662(3) 0.6412(4) 0.096(2) Uani 1 1 d . B 1
H308 H 0.013 0.6753 0.602 0.115 Uiso 1 1 calc R B 1
C309 C 0.2213(4) 1.0416(3) 0.8151(3) 0.0796(19) Uani 1 1 d . B 1
C310 C 0.1696(9) 1.0024(9) 0.8205(5) 0.280(11) Uani 1 1 d . B 1
H310 H 0.1424 0.9756 0.7855 0.336 Uiso 1 1 calc R B 1
C311 C 0.1518(9) 0.9976(10) 0.8756(6) 0.291(12) Uani 1 1 d . B 1
H311 H 0.1121 0.9685 0.8749 0.35 Uiso 1 1 calc R B 1
C312 C 0.1869(6) 1.0310(5) 0.9284(4) 0.109(3) Uani 1 1 d . B 1
C313 C 0.2251(8) 1.0748(6) 0.9211(5) 0.160(4) Uani 1 1 d . B 1
H313 H 0.2444 1.1054 0.955 0.193 Uiso 1 1 calc R B 1
C314 C 0.2422(7) 1.0827(5) 0.8648(5) 0.151(4) Uani 1 1 d . B 1
H314 H 0.2695 1.1185 0.8635 0.181 Uiso 1 1 calc R B 1
C315 C 0.1752(6) 1.0208(5) 0.9879(5) 0.113(3) Uani 1 1 d . B 1
C316 C 0.1107(7) 0.9835(6) 0.9916(5) 0.154(4) Uani 1 1 d . B 1
H316 H 0.0735 0.9648 0.956 0.185 Uiso 1 1 calc R B 1
C317 C 0.1025(8) 0.9744(5) 1.0488(6) 0.147(4) Uani 1 1 d . B 1
H317 H 0.0596 0.9495 1.0507 0.176 Uiso 1 1 calc R B 1
C318 C 0.1553(9) 1.0008(5) 1.1016(5) 0.137(4) Uani 1 1 d . B 1
H318 H 0.1475 0.9945 1.139 0.164 Uiso 1 1 calc R B 1
C319 C 0.2209(8) 1.0372(5) 1.1005(5) 0.130(3) Uani 1 1 d . B 1
H319 H 0.2585 1.0547 1.1364 0.155 Uiso 1 1 calc R B 1
C320 C 0.2279(6) 1.0464(4) 1.0419(5) 0.120(3) Uani 1 1 d . B 1
H320 H 0.271 1.0713 1.0402 0.144 Uiso 1 1 calc R B 1
C321 C 0.4301(6) 0.9765(5) 0.8000(5) 0.058(3) Uani 0.5 1 d P B 1
H32A H 0.4885 0.9777 0.8053 0.069 Uiso 1 1 calc R B 1
H32B H 0.4205 0.9995 0.8374 0.069 Uiso 1 1 calc R B 1
C322 C 0.4076(5) 0.9178(4) 0.7980(4) 0.108(3) Uani 1 1 d . B 1
H32C H 0.4246 0.8937 0.7641 0.129 Uiso 1 1 calc R B 1
H32D H 0.3487 0.9152 0.787 0.129 Uiso 1 1 calc R B 1
C323 C 0.4346(7) 0.8862(5) 0.8514(5) 0.147(4) Uani 1 1 d . B 1
H32E H 0.4632 0.9173 0.8851 0.177 Uiso 1 1 calc R B 1
H32F H 0.3854 0.8747 0.8619 0.177 Uiso 1 1 calc R B 1
C324 C 0.4713(17) 0.8469(13) 0.8533(13) 0.185(11) Uiso 0.5 1 d P B 1
H32I H 0.5246 0.8617 0.8524 0.222 Uiso 1 1 calc R B 1
H32J H 0.4502 0.8203 0.8141 0.222 Uiso 1 1 calc R B 1
C325 C 0.4889(13) 0.8021(11) 0.9020(11) 0.160(8) Uiso 0.5 1 d P B 1
H32K H 0.4864 0.8247 0.9417 0.192 Uiso 1 1 calc R B 1
H32L H 0.4467 0.7698 0.89 0.192 Uiso 1 1 calc R B 1
C326 C 0.5613(8) 0.7769(5) 0.9075(5) 0.169(5) Uani 1 1 d . B 1
H32G H 0.5538 0.7413 0.9254 0.203 Uiso 1 1 calc R B 1
H32H H 0.5959 0.8053 0.9408 0.203 Uiso 1 1 calc R B 1
C327 C 0.5520(13) 0.7263(9) 0.7879(9) 0.115(5) Uiso 0.5 1 d P B 1
C328 C 0.5981(14) 0.6978(11) 0.7373(11) 0.160(9) Uiso 0.5 1 d P B 1
H33A H 0.6555 0.7001 0.7555 0.24 Uiso 1 1 calc R B 1
H33B H 0.5865 0.7204 0.7041 0.24 Uiso 1 1 calc R B 1
H33C H 0.58 0.6559 0.7221 0.24 Uiso 1 1 calc R B 1
C401 C 0.620(2) 0.7527(18) 0.8086(19) 0.200(12) Uiso 0.5 1 d P C 2
C402 C 0.6474(17) 0.7098(14) 0.7596(14) 0.176(10) Uiso 0.5 1 d P C 2
C403 C 0.3386(10) 0.9727(8) 0.8043(8) 0.116(5) Uiso 0.5 1 d P D 2
C404 C 0.5380(10) 0.8828(8) 0.8696(8) 0.113(5) Uiso 0.5 1 d P E 2
C405 C 0.5711(12) 0.8495(10) 0.9306(10) 0.134(6) Uiso 0.5 1 d P E 2
C406 C 0.5355(14) 0.5808(11) 0.8237(11) 0.087(7) Uiso 0.3 1 d P F 2
O2B O 0.6548(12) 0.8064(11) 0.8360(10) 0.223(8) Uiso 0.5 1 d P C 2
S2B S 0.5882(5) 0.7206(4) 0.8571(4) 0.163(3) Uiso 0.5 1 d P C 2
S3 S 0.59171(15) 0.49728(13) 1.02662(12) 0.1268(9) Uani 1 1 d . G 3
S4 S 0.4184(5) 1.0142(5) 0.9802(3) 0.429(6) Uani 1 1 d . H 3
C601 C 0.5 0.5 1 0.095(3) Uani 1 2 d S . 3
C602 C 0.5 1 1 0.280(16) Uani 1 2 d S . 3
C701 C 0.9711(9) 0.3229(13) 0.5396(8) 0.199(10) Uani 1 1 d . I 3
C702 C 1.0094(8) 0.2917(5) 0.5339(6) 0.137(4) Uani 1 1 d . I 3
C703 C 0.9761(11) 0.4474(9) 0.5801(11) 0.248(10) Uani 1 1 d . I 3
C704 C 0.8431(6) 0.2447(5) 0.4676(5) 0.135(4) Uani 1 1 d . I 3
C705 C 0.9013(14) 0.2869(15) 0.5004(6) 0.264(13) Uani 1 1 d . I 3
C706 C 0.8396(12) 0.3457(17) 0.4876(8) 0.259(14) Uani 1 1 d . I 3
C707 C 0.835(3) 0.4049(19) 0.5067(14) 0.55(6) Uani 1 1 d . I 3
C708 C 0.8879(16) 0.4211(10) 0.5297(14) 0.220(11) Uani 1 1 d . I 3
C709 C 0.981(3) 0.390(2) 0.5608(11) 0.55(5) Uani 1 1 d . I 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C127 S1 C126 103.9(6) .
C326 S2 C327 97.2(8) .
C2 C1 C5 101.3(4) .
C2 C1 C6 114.9(5) .
C5 C1 C6 116.5(5) .
C2 C1 C121 110.3(5) .
C5 C1 C121 100.7(5) .
C6 C1 C121 111.9(5) .
C3 C2 C7 121.7(5) .
C3 C2 C1 109.2(5) .
C7 C2 C1 126.6(5) .
C2 C3 C4 109.3(5) .
C2 C3 C8 126.1(5) .
C4 C3 C8 122.6(5) .
C5 C4 C3 109.5(5) .
C5 C4 C9 125.8(5) .
C3 C4 C9 122.9(5) .
C4 C5 C10 123.1(5) .
C4 C5 C1 109.1(5) .
C10 C5 C1 125.6(5) .
C19 C6 C61 109.8(4) .
C19 C6 C18 99.0(5) .
C61 C6 C18 109.3(4) .
C19 C6 C1 112.3(5) .
C61 C6 C1 114.5(5) .
C18 C6 C1 110.9(4) .
C2 C7 C20 105.2(5) .
C2 C7 C73 117.4(5) .
C20 C7 C73 112.5(4) .
C2 C7 C11 108.2(4) .
C20 C7 C11 98.3(5) .
C73 C7 C11 113.2(5) .
C3 C8 C85 113.3(5) .
C3 C8 C12 107.3(4) .
C85 C8 C12 115.4(5) .
C3 C8 C13 107.5(5) .
C85 C8 C13 112.0(4) .
C12 C8 C13 100.3(5) .
C4 C9 C97 113.3(5) .
C4 C9 C15 106.1(5) .
C97 C9 C15 115.9(5) .
C4 C9 C14 107.3(5) .
C97 C9 C14 112.8(5) .
C15 C9 C14 100.3(5) .
C5 C10 C109 118.9(5) .
C5 C10 C16 107.3(5) .
C109 C10 C16 111.1(5) .
C5 C10 C17 105.6(5) .
C109 C10 C17 112.5(5) .
C16 C10 C17 99.5(4) .
C12 C11 C21 119.0(5) .
C12 C11 C7 123.9(6) .
C21 C11 C7 111.4(5) .
C11 C12 C22 120.3(6) .
C11 C12 C8 122.0(5) .
C22 C12 C8 110.5(5) .
C14 C13 C23 120.4(6) .
C14 C13 C8 124.4(6) .
C23 C13 C8 108.9(5) .
C13 C14 C24 119.6(6) .
C13 C14 C9 124.1(5) .
C24 C14 C9 109.9(5) .
C16 C15 C25 119.3(6) .
C16 C15 C9 122.4(5) .
C25 C15 C9 110.7(5) .
C15 C16 C26 119.0(6) .
C15 C16 C10 125.0(5) .
C26 C16 C10 109.5(5) .
C18 C17 C27 120.2(6) .
C18 C17 C10 124.0(5) .
C27 C17 C10 110.1(5) .
C17 C18 C28 119.2(5) .
C17 C18 C6 127.0(5) .
C28 C18 C6 108.7(5) .
C20 C19 C29 120.5(6) .
C20 C19 C6 125.7(6) .
C29 C19 C6 110.0(5) .
C19 C20 C30 118.8(6) .
C19 C20 C7 124.9(6) .
C30 C20 C7 110.0(5) .
C31 C21 C11 121.8(5) .
C31 C21 C30 119.6(6) .
C11 C21 C30 107.5(5) .
C32 C22 C12 120.9(5) .
C32 C22 C23 120.0(6) .
C12 C22 C23 108.5(5) .
C33 C23 C13 120.7(6) .
C33 C23 C22 120.6(6) .
C13 C23 C22 109.5(5) .
C34 C24 C14 120.0(6) .
C34 C24 C25 119.8(6) .
C14 C24 C25 109.0(5) .
C35 C25 C15 123.3(6) .
C35 C25 C24 119.7(6) .
C15 C25 C24 107.8(5) .
C36 C26 C16 122.2(6) .
C36 C26 C27 119.0(6) .
C16 C26 C27 109.5(5) .
C37 C27 C17 121.7(5) .
C37 C27 C26 120.4(6) .
C17 C27 C26 107.9(5) .
C38 C28 C18 120.7(5) .
C38 C28 C29 119.8(6) .
C18 C28 C29 109.6(5) .
C39 C29 C28 121.9(6) .
C39 C29 C19 120.7(6) .
C28 C29 C19 107.7(5) .
C40 C30 C20 121.7(6) .
C40 C30 C21 119.1(6) .
C20 C30 C21 109.0(6) .
C21 C31 C32 118.9(6) .
C21 C31 C41 120.8(6) .
C32 C31 C41 108.6(5) .
C22 C32 C31 119.0(5) .
C22 C32 C42 119.9(6) .
C31 C32 C42 107.4(6) .
C23 C33 C34 118.7(6) .
C23 C33 C43 120.0(6) .
C34 C33 C43 109.2(6) .
C24 C34 C33 120.5(6) .
C24 C34 C44 119.6(6) .
C33 C34 C44 107.6(6) .
C25 C35 C45 120.8(6) .
C25 C35 C36 117.4(6) .
C45 C35 C36 107.9(6) .
C26 C36 C46 120.2(6) .
C26 C36 C35 118.6(6) .
C46 C36 C35 107.4(6) .
C27 C37 C38 118.2(6) .
C27 C37 C47 120.9(6) .
C38 C37 C47 108.0(6) .
C28 C38 C37 119.8(6) .
C28 C38 C48 118.9(6) .
C37 C38 C48 108.8(6) .
C29 C39 C40 119.5(6) .
C29 C39 C49 119.2(6) .
C40 C39 C49 107.7(6) .
C30 C40 C39 118.6(6) .
C30 C40 C50 121.1(6) .
C39 C40 C50 108.1(6) .
C50 C41 C31 119.7(6) .
C50 C41 C51 120.1(6) .
C31 C41 C51 107.8(6) .
C43 C42 C51 119.8(6) .
C43 C42 C32 119.6(6) .
C51 C42 C32 108.7(6) .
C42 C43 C33 119.9(6) .
C42 C43 C52 119.6(7) .
C33 C43 C52 107.7(6) .
C45 C44 C52 118.7(7) .
C45 C44 C34 120.5(6) .
C52 C44 C34 108.5(6) .
C44 C45 C53 120.3(7) .
C44 C45 C35 119.5(6) .
C53 C45 C35 108.5(6) .
C47 C46 C36 120.5(6) .
C47 C46 C53 118.8(6) .
C36 C46 C53 109.2(6) .
C46 C47 C54 120.1(6) .
C46 C47 C37 119.0(6) .
C54 C47 C37 108.4(5) .
C49 C48 C38 121.0(6) .
C49 C48 C54 120.1(7) .
C38 C48 C54 106.6(6) .
C48 C49 C55 121.0(6) .
C48 C49 C39 119.1(6) .
C55 C49 C39 107.5(6) .
C41 C50 C55 120.6(6) .
C41 C50 C40 119.6(6) .
C55 C50 C40 106.8(6) .
C56 C51 C42 119.9(7) .
C56 C51 C41 120.5(6) .
C42 C51 C41 107.5(6) .
C57 C52 C44 121.8(7) .
C57 C52 C43 119.6(7) .
C44 C52 C43 106.9(6) .
C58 C53 C45 119.9(7) .
C58 C53 C46 121.8(6) .
C45 C53 C46 107.0(6) .
C59 C54 C47 121.0(6) .
C59 C54 C48 119.4(6) .
C47 C54 C48 108.2(6) .
C60 C55 C49 119.4(6) .
C60 C55 C50 119.5(6) .
C49 C55 C50 109.8(6) .
C51 C56 C57 120.8(7) .
C51 C56 C60 119.4(6) .
C57 C56 C60 108.2(7) .
C52 C57 C56 120.2(7) .
C52 C57 C58 118.9(7) .
C56 C57 C58 108.7(6) .
C53 C58 C57 120.4(7) .
C53 C58 C59 117.8(7) .
C57 C58 C59 108.3(7) .
C54 C59 C60 120.4(6) .
C54 C59 C58 120.5(7) .
C60 C59 C58 106.8(7) .
C55 C60 C56 119.8(7) .
C55 C60 C59 119.6(7) .
C56 C60 C59 108.1(6) .
C66 C61 C62 117.7(5) .
C66 C61 C6 121.2(5) .
C62 C61 C6 121.1(5) .
C61 C62 C63 120.5(6) .
C61 C62 H62 119.8 .
C63 C62 H62 119.8 .
C64 C63 C62 120.8(6) .
C64 C63 H63 119.6 .
C62 C63 H63 119.6 .
C65 C64 C63 117.3(6) .
C65 C64 C67 121.2(6) .
C63 C64 C67 121.4(6) .
C64 C65 C66 122.1(6) .
C64 C65 H65 118.9 .
C66 C65 H65 118.9 .
C61 C66 C65 121.5(6) .
C61 C66 H66 119.2 .
C65 C66 H66 119.2 .
C68 C67 C72 118.5(6) .
C68 C67 C64 122.1(6) .
C72 C67 C64 119.4(6) .
C67 C68 C69 120.7(7) .
C67 C68 H68 119.7 .
C69 C68 H68 119.7 .
C70 C69 C68 119.9(8) .
C70 C69 H69 120.1 .
C68 C69 H69 120.1 .
C71 C70 C69 119.7(7) .
C71 C70 H70 120.1 .
C69 C70 H70 120.1 .
C70 C71 C72 121.3(8) .
C70 C71 H71 119.3 .
C72 C71 H71 119.3 .
C71 C72 C67 119.9(8) .
C71 C72 H72 120 .
C67 C72 H72 120 .
C78 C73 C74 117.2(5) .
C78 C73 C7 120.1(5) .
C74 C73 C7 122.7(6) .
C75 C74 C73 121.5(6) .
C75 C74 H74 119.3 .
C73 C74 H74 119.3 .
C74 C75 C76 121.6(6) .
C74 C75 H75 119.2 .
C76 C75 H75 119.2 .
C75 C76 C77 116.7(5) .
C75 C76 C79 122.8(6) .
C77 C76 C79 120.5(6) .
C78 C77 C76 121.3(6) .
C78 C77 H77 119.3 .
C76 C77 H77 119.3 .
C77 C78 C73 121.6(6) .
C77 C78 H78 119.2 .
C73 C78 H78 119.2 .
C84 C79 C80 118.1(6) .
C84 C79 C76 120.9(6) .
C80 C79 C76 121.0(6) .
C79 C80 C81 121.5(7) .
C79 C80 H80 119.3 .
C81 C80 H80 119.3 .
C82 C81 C80 119.3(7) .
C82 C81 H81 120.3 .
C80 C81 H81 120.3 .
C83 C82 C81 120.0(7) .
C83 C82 H82 120 .
C81 C82 H82 120 .
C82 C83 C84 120.7(8) .
C82 C83 H83 119.7 .
C84 C83 H83 119.7 .
C79 C84 C83 120.4(7) .
C79 C84 H84 119.8 .
C83 C84 H84 119.8 .
C90 C85 C86 117.9(6) .
C90 C85 C8 121.8(5) .
C86 C85 C8 120.3(5) .
C87 C86 C85 120.4(6) .
C87 C86 H86 119.8 .
C85 C86 H86 119.8 .
C86 C87 C88 121.6(6) .
C86 C87 H87 119.2 .
C88 C87 H87 119.2 .
C89 C88 C87 116.4(6) .
C89 C88 C91 120.9(6) .
C87 C88 C91 122.7(6) .
C90 C89 C88 122.6(6) .
C90 C89 H89 118.7 .
C88 C89 H89 118.7 .
C89 C90 C85 121.0(6) .
C89 C90 H90 119.5 .
C85 C90 H90 119.5 .
C96 C91 C92 118.5(7) .
C96 C91 C88 122.0(7) .
C92 C91 C88 119.4(7) .
C93 C92 C91 119.2(8) .
C93 C92 H92 120.4 .
C91 C92 H92 120.4 .
C94 C93 C92 120.8(9) .
C94 C93 H93 119.6 .
C92 C93 H93 119.6 .
C93 C94 C95 120.9(9) .
C93 C94 H94 119.5 .
C95 C94 H94 119.5 .
C94 C95 C96 118.7(9) .
C94 C95 H95 120.6 .
C96 C95 H95 120.6 .
C91 C96 C95 121.7(9) .
C91 C96 H96 119.2 .
C95 C96 H96 119.2 .
C102 C97 C98 117.6(6) .
C102 C97 C9 122.1(5) .
C98 C97 C9 120.4(5) .
C99 C98 C97 121.6(6) .
C99 C98 H98 119.2 .
C97 C98 H98 119.2 .
C98 C99 C100 121.4(6) .
C98 C99 H99 119.3 .
C100 C99 H99 119.3 .
C99 C100 C101 116.9(6) .
C99 C100 C103 121.7(6) .
C101 C100 C103 121.3(6) .
C100 C101 C102 121.8(6) .
C100 C101 H101 119.1 .
C102 C101 H101 119.1 .
C97 C102 C101 120.6(6) .
C97 C102 H102 119.7 .
C101 C102 H102 119.7 .
C108 C103 C104 116.9(7) .
C108 C103 C100 123.2(7) .
C104 C103 C100 119.9(6) .
C103 C104 C105 121.9(7) .
C103 C104 H104 119.1 .
C105 C104 H104 119.1 .
C106 C105 C104 118.8(8) .
C106 C105 H105 120.6 .
C104 C105 H105 120.6 .
C107 C106 C105 120.8(8) .
C107 C106 H106 119.6 .
C105 C106 H106 119.6 .
C106 C107 C108 119.4(8) .
C106 C107 H107 120.3 .
C108 C107 H107 120.3 .
C103 C108 C107 122.2(8) .
C103 C108 H108 118.9 .
C107 C108 H108 118.9 .
C110 C109 C114 116.1(6) .
C110 C109 C10 121.2(5) .
C114 C109 C10 122.5(6) .
C111 C110 C109 122.3(6) .
C111 C110 H110 118.9 .
C109 C110 H110 118.9 .
C110 C111 C112 121.0(6) .
C110 C111 H111 119.5 .
C112 C111 H111 119.5 .
C113 C112 C111 116.5(6) .
C113 C112 C115 122.2(6) .
C111 C112 C115 121.3(6) .
C112 C113 C114 122.6(6) .
C112 C113 H113 118.7 .
C114 C113 H113 118.7 .
C113 C114 C109 121.5(6) .
C113 C114 H114 119.2 .
C109 C114 H114 119.2 .
C116 C115 C120 116.5(7) .
C116 C115 C112 122.6(6) .
C120 C115 C112 120.8(7) .
C117 C116 C115 122.5(7) .
C117 C116 H116 118.7 .
C115 C116 H116 118.7 .
C116 C117 C118 120.1(8) .
C116 C117 H117 119.9 .
C118 C117 H117 119.9 .
C117 C118 C119 119.2(7) .
C117 C118 H118 120.4 .
C119 C118 H118 120.4 .
C120 C119 C118 120.4(8) .
C120 C119 H119 119.8 .
C118 C119 H119 119.8 .
C119 C120 C115 121.3(8) .
C119 C120 H120 119.4 .
C115 C120 H120 119.4 .
C122 C121 C1 119.6(5) .
C122 C121 H12A 107.4 .
C1 C121 H12A 107.4 .
C122 C121 H12B 107.4 .
C1 C121 H12B 107.4 .
H12A C121 H12B 107 .
C123 C122 C121 114.6(6) .
C123 C122 H12C 108.6 .
C121 C122 H12C 108.6 .
C123 C122 H12D 108.6 .
C121 C122 H12D 108.6 .
H12C C122 H12D 107.6 .
C124 C123 C122 117.8(8) .
C124 C123 H12E 107.9 .
C122 C123 H12E 107.9 .
C124 C123 H12F 107.9 .
C122 C123 H12F 107.9 .
H12E C123 H12F 107.2 .
C123 C124 C125 112.9(9) .
C123 C124 H12J 109 .
C125 C124 H12J 109 .
C123 C124 H12K 109 .
C125 C124 H12K 109 .
H12J C124 H12K 107.8 .
C126 C125 C124 107.5(10) .
C126 C125 H12G 110.2 .
C124 C125 H12G 110.2 .
C126 C125 H12H 110.2 .
C124 C125 H12H 110.2 .
H12G C125 H12H 108.5 .
C125 C126 S1 115.4(7) .
C125 C126 H12E 108.4 .
S1 C126 H12E 108.4 .
C125 C126 H12F 108.4 .
S1 C126 H12F 108.4 .
H12E C126 H12F 107.5 .
O1 C127 C128 121.1(10) .
O1 C127 S1 123.1(11) .
C128 C127 S1 115.8(8) .
C127 C128 H12G 109.5 .
C127 C128 H12H 109.5 .
H12G C128 H12H 109.5 .
C127 C128 H12I 109.5 .
H12G C128 H12I 109.5 .
H12H C128 H12I 109.5 .
C202 C201 C205 106.0(5) .
C202 C201 C206 118.8(6) .
C205 C201 C206 120.6(5) .
C202 C201 C321 102.9(6) .
C205 C201 C321 95.7(6) .
C206 C201 C321 109.1(5) .
C203 C202 C201 109.2(5) .
C203 C202 C207 123.9(5) .
C201 C202 C207 124.8(6) .
C202 C203 C204 108.8(5) .
C202 C203 C208 124.0(5) .
C204 C203 C208 124.4(5) .
C205 C204 C203 108.8(5) .
C205 C204 C209 125.9(6) .
C203 C204 C209 122.5(6) .
C204 C205 C201 106.8(5) .
C204 C205 C210 120.5(6) .
C201 C205 C210 124.5(5) .
C261 C206 C211 109.4(5) .
C261 C206 C220 112.3(5) .
C211 C206 C220 98.6(5) .
C261 C206 C201 116.2(5) .
C211 C206 C201 110.0(5) .
C220 C206 C201 109.0(5) .
C273 C207 C202 116.6(5) .
C273 C207 C212 113.2(5) .
C202 C207 C212 107.0(5) .
C273 C207 C213 112.1(5) .
C202 C207 C213 107.0(5) .
C212 C207 C213 99.4(5) .
C285 C208 C203 116.2(5) .
C285 C208 C215 110.8(5) .
C203 C208 C215 106.8(5) .
C285 C208 C214 114.2(5) .
C203 C208 C214 107.5(5) .
C215 C208 C214 99.8(5) .
C204 C209 C217 107.0(5) .
C204 C209 C297 117.3(5) .
C217 C209 C297 114.5(5) .
C204 C209 C216 107.1(5) .
C217 C209 C216 99.9(5) .
C297 C209 C216 109.3(5) .
C309 C210 C219 113.4(5) .
C309 C210 C218 110.5(5) .
C219 C210 C218 101.1(5) .
C309 C210 C205 114.4(5) .
C219 C210 C205 107.6(5) .
C218 C210 C205 108.8(5) .
C212 C211 C221 118.4(6) .
C212 C211 C206 125.9(6) .
C221 C211 C206 110.4(5) .
C211 C212 C222 119.9(6) .
C211 C212 C207 123.4(6) .
C222 C212 C207 110.7(5) .
C214 C213 C223 119.8(6) .
C214 C213 C207 124.4(6) .
C223 C213 C207 109.2(5) .
C213 C214 C224 120.2(6) .
C213 C214 C208 123.4(6) .
C224 C214 C208 109.9(5) .
C216 C215 C225 119.2(6) .
C216 C215 C208 123.9(6) .
C225 C215 C208 110.7(5) .
C215 C216 C226 119.8(6) .
C215 C216 C209 125.1(6) .
C226 C216 C209 109.3(6) .
C218 C217 C227 120.2(6) .
C218 C217 C209 123.3(6) .
C227 C217 C209 110.0(6) .
C217 C218 C228 119.7(6) .
C217 C218 C210 126.1(6) .
C228 C218 C210 108.0(5) .
C220 C219 C229 119.9(6) .
C220 C219 C210 126.4(6) .
C229 C219 C210 108.5(5) .
C219 C220 C230 119.9(6) .
C219 C220 C206 125.3(6) .
C230 C220 C206 109.6(5) .
C231 C221 C211 122.7(6) .
C231 C221 C230 119.8(6) .
C211 C221 C230 108.3(6) .
C232 C222 C223 121.8(6) .
C232 C222 C212 121.0(6) .
C223 C222 C212 107.3(5) .
C233 C223 C222 119.5(6) .
C233 C223 C213 120.7(6) .
C222 C223 C213 110.4(6) .
C234 C224 C214 121.2(5) .
C234 C224 C225 119.2(6) .
C214 C224 C225 108.5(5) .
C235 C225 C215 122.9(6) .
C235 C225 C224 119.6(6) .
C215 C225 C224 108.3(5) .
C236 C226 C216 121.3(6) .
C236 C226 C227 119.9(7) .
C216 C226 C227 108.7(6) .
C237 C227 C217 120.8(6) .
C237 C227 C226 119.5(7) .
C217 C227 C226 108.8(6) .
C238 C228 C229 120.0(6) .
C238 C228 C218 120.3(6) .
C229 C228 C218 109.8(6) .
C239 C229 C228 120.6(6) .
C239 C229 C219 120.6(5) .
C228 C229 C219 108.3(6) .
C240 C230 C220 121.1(5) .
C240 C230 C221 120.7(6) .
C220 C230 C221 108.9(6) .
C221 C231 C232 117.7(6) .
C221 C231 C241 120.0(6) .
C232 C231 C241 108.9(6) .
C222 C232 C231 120.1(6) .
C222 C232 C242 118.9(6) .
C231 C232 C242 108.3(6) .
C223 C233 C234 119.1(6) .
C223 C233 C243 119.9(6) .
C234 C233 C243 108.2(5) .
C224 C234 C233 118.8(6) .
C224 C234 C244 120.1(5) .
C233 C234 C244 107.9(5) .
C225 C235 C245 121.6(6) .
C225 C235 C236 117.7(6) .
C245 C235 C236 107.7(6) .
C226 C236 C246 120.4(6) .
C226 C236 C235 119.1(6) .
C246 C236 C235 107.9(6) .
C227 C237 C238 120.0(6) .
C227 C237 C247 120.6(7) .
C238 C237 C247 108.2(6) .
C237 C238 C228 118.8(6) .
C237 C238 C248 108.9(6) .
C228 C238 C248 119.6(6) .
C229 C239 C240 119.2(6) .
C229 C239 C249 119.5(6) .
C240 C239 C249 108.2(6) .
C230 C240 C239 119.1(6) .
C230 C240 C250 119.6(5) .
C239 C240 C250 108.6(6) .
C250 C241 C251 120.8(6) .
C250 C241 C231 119.4(6) .
C251 C241 C231 107.0(6) .
C243 C242 C232 120.8(6) .
C243 C242 C251 119.3(6) .
C232 C242 C251 107.4(6) .
C242 C243 C252 120.6(6) .
C242 C243 C233 119.2(6) .
C252 C243 C233 107.6(5) .
C245 C244 C252 119.8(6) .
C245 C244 C234 120.6(6) .
C252 C244 C234 107.7(5) .
C244 C245 C235 118.8(6) .
C244 C245 C253 120.2(6) .
C235 C245 C253 108.9(6) .
C247 C246 C236 119.5(7) .
C247 C246 C253 120.5(7) .
C236 C246 C253 108.1(6) .
C246 C247 C254 120.1(6) .
C246 C247 C237 120.0(7) .
C254 C247 C237 107.3(6) .
C249 C248 C254 121.4(6) .
C249 C248 C238 119.5(6) .
C254 C248 C238 106.0(6) .
C248 C249 C255 118.8(6) .
C248 C249 C239 120.8(6) .
C255 C249 C239 107.8(6) .
C241 C250 C240 120.5(6) .
C241 C250 C255 118.8(6) .
C240 C250 C255 108.0(5) .
C256 C251 C241 119.5(6) .
C256 C251 C242 120.6(6) .
C241 C251 C242 108.4(6) .
C257 C252 C244 119.7(6) .
C257 C252 C243 119.9(6) .
C244 C252 C243 108.6(6) .
C258 C253 C245 121.0(6) .
C258 C253 C246 118.9(6) .
C245 C253 C246 107.4(6) .
C247 C254 C259 120.0(7) .
C247 C254 C248 109.6(6) .
C259 C254 C248 119.6(6) .
C260 C255 C249 120.5(6) .
C260 C255 C250 120.5(6) .
C249 C255 C250 107.3(6) .
C251 C256 C257 119.9(6) .
C251 C256 C260 120.4(7) .
C257 C256 C260 107.7(6) .
C252 C257 C256 119.6(6) .
C252 C257 C258 120.0(6) .
C256 C257 C258 108.2(6) .
C253 C258 C259 121.0(6) .
C253 C258 C257 119.2(6) .
C259 C258 C257 107.7(6) .
C254 C259 C258 119.4(7) .
C254 C259 C260 118.9(6) .
C258 C259 C260 109.1(6) .
C255 C260 C259 120.7(6) .
C255 C260 C256 120.0(6) .
C259 C260 C256 107.3(6) .
C262 C261 C266 115.8(6) .
C262 C261 C206 121.9(6) .
C266 C261 C206 122.1(6) .
C261 C262 C263 122.0(6) .
C261 C262 H262 119 .
C263 C262 H262 119 .
C264 C263 C262 122.5(6) .
C264 C263 H263 118.7 .
C262 C263 H263 118.7 .
C263 C264 C265 116.0(6) .
C263 C264 C267 122.5(7) .
C265 C264 C267 121.3(7) .
C264 C265 C266 121.0(7) .
C264 C265 H265 119.5 .
C266 C265 H265 119.5 .
C261 C266 C265 122.6(7) .
C261 C266 H266 118.7 .
C265 C266 H266 118.7 .
C272 C267 C268 114.2(9) .
C272 C267 C264 123.9(9) .
C268 C267 C264 121.9(9) .
C267 C268 C269 121.1(14) .
C267 C268 H268 119.4 .
C269 C268 H268 119.4 .
C270 C269 C268 118.0(16) .
C270 C269 H269 121 .
C268 C269 H269 121 .
C271 C270 C269 123.9(17) .
C271 C270 H270 118.1 .
C269 C270 H270 118.1 .
C270 C271 C272 114.5(17) .
C270 C271 H271 122.8 .
C272 C271 H271 122.8 .
C267 C272 C271 127.8(12) .
C267 C272 H272 116.1 .
C271 C272 H272 116.1 .
C274 C273 C278 115.8(6) .
C274 C273 C207 120.8(6) .
C278 C273 C207 123.3(6) .
C273 C274 C275 122.3(7) .
C273 C274 H274 118.8 .
C275 C274 H274 118.8 .
C276 C275 C274 123.7(7) .
C276 C275 H275 118.1 .
C274 C275 H275 118.1 .
C275 C276 C277 113.5(6) .
C275 C276 C279 121.3(7) .
C277 C276 C279 125.2(8) .
C276 C277 C278 124.0(8) .
C276 C277 H277 118 .
C278 C277 H277 118 .
C273 C278 C277 120.6(7) .
C273 C278 H278 119.7 .
C277 C278 H278 119.7 .
C284 C279 C280 117.5(7) .
C284 C279 C276 122.7(8) .
C280 C279 C276 119.8(8) .
C279 C280 C281 122.5(10) .
C279 C280 H280 118.7 .
C281 C280 H280 118.7 .
C282 C281 C280 118.8(10) .
C282 C281 H281 120.6 .
C280 C281 H281 120.6 .
C281 C282 C283 120.1(9) .
C281 C282 H282 119.9 .
C283 C282 H282 119.9 .
C282 C283 C284 119.0(9) .
C282 C283 H283 120.5 .
C284 C283 H283 120.5 .
C279 C284 C283 121.8(8) .
C279 C284 H284 119.1 .
C283 C284 H284 119.1 .
C290 C285 C286 115.2(7) .
C290 C285 C208 121.8(6) .
C286 C285 C208 122.8(6) .
C287 C286 C285 121.6(7) .
C287 C286 H286 119.2 .
C285 C286 H286 119.2 .
C288 C287 C286 121.4(7) .
C288 C287 H287 119.3 .
C286 C287 H287 119.3 .
C289 C288 C287 116.8(7) .
C289 C288 C291 122.1(7) .
C287 C288 C291 121.0(7) .
C288 C289 C290 121.5(7) .
C288 C289 H289 119.2 .
C290 C289 H289 119.2 .
C285 C290 C289 123.4(7) .
C285 C290 H290 118.3 .
C289 C290 H290 118.3 .
C296 C291 C292 117.1(7) .
C296 C291 C288 120.5(7) .
C292 C291 C288 122.3(7) .
C293 C292 C291 120.1(8) .
C293 C292 H292 119.9 .
C291 C292 H292 119.9 .
C294 C293 C292 121.2(9) .
C294 C293 H293 119.4 .
C292 C293 H293 119.4 .
C295 C294 C293 120.3(9) .
C295 C294 H294 119.9 .
C293 C294 H294 119.9 .
C294 C295 C296 119.7(9) .
C294 C295 H295 120.1 .
C296 C295 H295 120.1 .
C291 C296 C295 121.4(8) .
C291 C296 H296 119.3 .
C295 C296 H296 119.3 .
C298 C297 C302 117.0(6) .
C298 C297 C209 123.1(6) .
C302 C297 C209 119.9(6) .
C297 C298 C299 121.2(7) .
C297 C298 H298 119.4 .
C299 C298 H298 119.4 .
C300 C299 C298 122.5(7) .
C300 C299 H299 118.8 .
C298 C299 H299 118.8 .
C299 C300 C301 116.7(6) .
C299 C300 C303 121.2(7) .
C301 C300 C303 122.0(6) .
C302 C301 C300 121.4(7) .
C302 C301 H301 119.3 .
C300 C301 H301 119.3 .
C301 C302 C297 121.1(7) .
C301 C302 H302 119.4 .
C297 C302 H302 119.4 .
C304 C303 C308 118.3(7) .
C304 C303 C300 120.4(7) .
C308 C303 C300 121.2(7) .
C303 C304 C305 120.6(8) .
C303 C304 H304 119.7 .
C305 C304 H304 119.7 .
C306 C305 C304 119.7(8) .
C306 C305 H305 120.2 .
C304 C305 H305 120.2 .
C305 C306 C307 119.8(8) .
C305 C306 H306 120.1 .
C307 C306 H306 120.1 .
C308 C307 C306 120.2(8) .
C308 C307 H307 119.9 .
C306 C307 H307 119.9 .
C307 C308 C303 121.4(8) .
C307 C308 H308 119.3 .
C303 C308 H308 119.3 .
C310 C309 C314 110.4(9) .
C310 C309 C210 124.8(8) .
C314 C309 C210 123.5(7) .
C309 C310 C311 123.8(12) .
C309 C310 H310 118.1 .
C311 C310 H310 118.1 .
C312 C311 C310 124.6(11) .
C312 C311 H311 117.7 .
C310 C311 H311 117.7 .
C313 C312 C311 110.5(11) .
C313 C312 C315 124.8(11) .
C311 C312 C315 124.4(11) .
C312 C313 C314 125.2(11) .
C312 C313 H313 117.4 .
C314 C313 H313 117.4 .
C309 C314 C313 122.7(10) .
C309 C314 H314 118.6 .
C313 C314 H314 118.6 .
C320 C315 C316 117.1(9) .
C320 C315 C312 121.2(9) .
C316 C315 C312 121.7(10) .
C317 C316 C315 119.8(11) .
C317 C316 H316 120.1 .
C315 C316 H316 120.1 .
C318 C317 C316 121.8(11) .
C318 C317 H317 119.1 .
C316 C317 H317 119.1 .
C317 C318 C319 120.8(10) .
C317 C318 H318 119.6 .
C319 C318 H318 119.6 .
C318 C319 C320 116.6(11) .
C318 C319 H319 121.7 .
C320 C319 H319 121.7 .
C315 C320 C319 123.9(10) .
C315 C320 H320 118.1 .
C319 C320 H320 118.1 .
C322 C321 C201 123.7(8) .
C322 C321 H32A 106.4 .
C201 C321 H32A 106.4 .
C322 C321 H32B 106.4 .
C201 C321 H32B 106.4 .
H32A C321 H32B 106.5 .
C321 C322 C323 122.3(9) .
C321 C322 H32C 106.8 .
C323 C322 H32C 106.8 .
C321 C322 H32D 106.8 .
C323 C322 H32D 106.8 .
H32C C322 H32D 106.6 .
C324 C323 C322 126(2) .
C324 C323 H32E 105.7 .
C322 C323 H32E 105.7 .
C324 C323 H32F 105.7 .
C322 C323 H32F 105.7 .
H32E C323 H32F 106.2 .
C323 C324 C325 130(3) .
C323 C324 H32I 104.7 .
C325 C324 H32I 104.7 .
C323 C324 H32J 104.7 .
C325 C324 H32J 104.7 .
H32I C324 H32J 105.7 .
C326 C325 C324 113.5(19) .
C326 C325 H32K 108.9 .
C324 C325 H32K 108.9 .
C326 C325 H32L 108.9 .
C324 C325 H32L 108.9 .
H32K C325 H32L 107.7 .
C325 C326 S2 139.5(14) .
C325 C326 H32G 102.2 .
S2 C326 H32G 102.2 .
C325 C326 H32H 102.2 .
S2 C326 H32H 102.2 .
H32G C326 H32H 104.8 .
O2 C327 C328 126(2) .
O2 C327 S2 126.0(19) .
C328 C327 S2 107.6(15) .
C327 C328 H33A 109.5 .
C327 C328 H33B 109.5 .
H33A C328 H33B 109.5 .
C327 C328 H33C 109.5 .
H33A C328 H33C 109.5 .
H33B C328 H33C 109.5 .
O2B C401 C402 125(3) .
O2B C401 S2B 109(3) .
C402 C401 S2B 115(3) .
S3 C601 S3 180.0000(10) 2_667
S4 C602 S4 180.000(4) 2_677
C702 C701 C705 95(3) .
C702 C701 C709 133(3) .
C705 C701 C709 129(3) .
C701 C702 C705 53(2) .
C709 C703 C708 71(3) .
C704 C705 C701 170(3) .
C704 C705 C706 92.8(18) .
C701 C705 C706 97(2) .
C704 C705 C702 139(3) .
C701 C705 C702 32.3(10) .
C706 C705 C702 127.2(17) .
C707 C706 C705 141(3) .
C707 C706 C708 29(3) .
C705 C706 C708 112.8(15) .
C708 C707 C706 109(6) .
C707 C708 C703 171(3) .
C707 C708 C709 136(4) .
C703 C708 C709 43.6(14) .
C707 C708 C706 42(4) .
C703 C708 C706 137.3(18) .
C709 C708 C706 94.0(18) .
C703 C709 C701 169(3) .
C703 C709 C708 65(4) .
C701 C709 C708 106.8(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C127 1.160(11) .
O2 C327 1.035(19) .
S1 C127 1.651(9) .
S1 C126 1.719(10) .
S2 C326 1.796(12) .
S2 C327 1.85(2) .
C1 C2 1.523(8) .
C1 C5 1.527(8) .
C1 C6 1.566(8) .
C1 C121 1.625(9) .
C2 C3 1.356(7) .
C2 C7 1.518(8) .
C3 C4 1.459(8) .
C3 C8 1.516(8) .
C4 C5 1.352(8) .
C4 C9 1.527(7) .
C5 C10 1.517(8) .
C6 C19 1.524(8) .
C6 C61 1.545(7) .
C6 C18 1.553(8) .
C7 C20 1.547(8) .
C7 C73 1.549(7) .
C7 C11 1.555(8) .
C8 C85 1.524(8) .
C8 C12 1.525(8) .
C8 C13 1.558(8) .
C9 C97 1.533(8) .
C9 C15 1.544(8) .
C9 C14 1.545(8) .
C10 C109 1.520(8) .
C10 C16 1.549(8) .
C10 C17 1.562(8) .
C11 C12 1.378(8) .
C11 C21 1.416(8) .
C12 C22 1.422(8) .
C13 C14 1.359(8) .
C13 C23 1.425(8) .
C14 C24 1.434(8) .
C15 C16 1.367(8) .
C15 C25 1.437(8) .
C16 C26 1.432(8) .
C17 C18 1.359(8) .
C17 C27 1.427(8) .
C18 C28 1.422(8) .
C19 C20 1.367(8) .
C19 C29 1.436(8) .
C20 C30 1.430(8) .
C21 C31 1.392(8) .
C21 C30 1.457(8) .
C22 C32 1.388(8) .
C22 C23 1.440(8) .
C23 C33 1.396(8) .
C24 C34 1.391(8) .
C24 C25 1.465(8) .
C25 C35 1.382(8) .
C26 C36 1.404(8) .
C26 C27 1.457(8) .
C27 C37 1.376(8) .
C28 C38 1.397(8) .
C28 C29 1.425(8) .
C29 C39 1.366(8) .
C30 C40 1.379(9) .
C31 C32 1.435(8) .
C31 C41 1.456(9) .
C32 C42 1.465(8) .
C33 C34 1.412(8) .
C33 C43 1.441(9) .
C34 C44 1.454(9) .
C35 C45 1.444(9) .
C35 C36 1.455(8) .
C36 C46 1.430(8) .
C37 C38 1.425(8) .
C37 C47 1.442(8) .
C38 C48 1.446(9) .
C39 C40 1.452(8) .
C39 C49 1.465(9) .
C40 C50 1.468(9) .
C41 C50 1.369(9) .
C41 C51 1.459(9) .
C42 C43 1.401(9) .
C42 C51 1.440(9) .
C43 C52 1.455(9) .
C44 C45 1.396(9) .
C44 C52 1.440(9) .
C45 C53 1.442(9) .
C46 C47 1.409(8) .
C46 C53 1.451(9) .
C47 C54 1.423(9) .
C48 C49 1.386(9) .
C48 C54 1.461(9) .
C49 C55 1.434(9) .
C50 C55 1.445(9) .
C51 C56 1.377(9) .
C52 C57 1.383(9) .
C53 C58 1.389(9) .
C54 C59 1.383(9) .
C55 C60 1.409(9) .
C56 C57 1.436(9) .
C56 C60 1.461(10) .
C57 C58 1.445(10) .
C58 C59 1.471(9) .
C59 C60 1.464(10) .
C61 C66 1.374(7) .
C61 C62 1.385(8) .
C62 C63 1.402(8) .
C62 H62 0.93 .
C63 C64 1.398(8) .
C63 H63 0.93 .
C64 C65 1.360(8) .
C64 C67 1.478(8) .
C65 C66 1.378(8) .
C65 H65 0.93 .
C66 H66 0.93 .
C67 C68 1.390(9) .
C67 C72 1.405(9) .
C68 C69 1.400(9) .
C68 H68 0.93 .
C69 C70 1.392(11) .
C69 H69 0.93 .
C70 C71 1.360(11) .
C70 H70 0.93 .
C71 C72 1.393(9) .
C71 H71 0.93 .
C72 H72 0.93 .
C73 C78 1.377(8) .
C73 C74 1.378(8) .
C74 C75 1.368(8) .
C74 H74 0.93 .
C75 C76 1.379(8) .
C75 H75 0.93 .
C76 C77 1.391(8) .
C76 C79 1.499(8) .
C77 C78 1.365(8) .
C77 H77 0.93 .
C78 H78 0.93 .
C79 C84 1.379(9) .
C79 C80 1.381(8) .
C80 C81 1.393(9) .
C80 H80 0.93 .
C81 C82 1.379(10) .
C81 H81 0.93 .
C82 C83 1.354(10) .
C82 H82 0.93 .
C83 C84 1.400(9) .
C83 H83 0.93 .
C84 H84 0.93 .
C85 C90 1.387(8) .
C85 C86 1.407(8) .
C86 C87 1.376(8) .
C86 H86 0.93 .
C87 C88 1.410(9) .
C87 H87 0.93 .
C88 C89 1.390(9) .
C88 C91 1.469(9) .
C89 C90 1.363(9) .
C89 H89 0.93 .
C90 H90 0.93 .
C91 C96 1.356(9) .
C91 C92 1.435(10) .
C92 C93 1.380(11) .
C92 H92 0.93 .
C93 C94 1.362(12) .
C93 H93 0.93 .
C94 C95 1.382(12) .
C94 H94 0.93 .
C95 C96 1.402(11) .
C95 H95 0.93 .
C96 H96 0.93 .
C97 C102 1.380(8) .
C97 C98 1.387(8) .
C98 C99 1.375(8) .
C98 H98 0.93 .
C99 C100 1.385(8) .
C99 H99 0.93 .
C100 C101 1.385(8) .
C100 C103 1.469(9) .
C101 C102 1.391(8) .
C101 H101 0.93 .
C102 H102 0.93 .
C103 C108 1.381(9) .
C103 C104 1.391(9) .
C104 C105 1.402(10) .
C104 H104 0.93 .
C105 C106 1.377(11) .
C105 H105 0.93 .
C106 C107 1.367(11) .
C106 H106 0.93 .
C107 C108 1.394(10) .
C107 H107 0.93 .
C108 H108 0.93 .
C109 C110 1.386(8) .
C109 C114 1.394(8) .
C110 C111 1.369(8) .
C110 H110 0.93 .
C111 C112 1.414(8) .
C111 H111 0.93 .
C112 C113 1.357(8) .
C112 C115 1.469(9) .
C113 C114 1.377(8) .
C113 H113 0.93 .
C114 H114 0.93 .
C115 C116 1.388(9) .
C115 C120 1.404(9) .
C116 C117 1.369(9) .
C116 H116 0.93 .
C117 C118 1.374(11) .
C117 H117 0.93 .
C118 C119 1.387(11) .
C118 H118 0.93 .
C119 C120 1.373(10) .
C119 H119 0.93 .
C120 H120 0.93 .
C121 C122 1.498(9) .
C121 H12A 0.97 .
C121 H12B 0.97 .
C122 C123 1.483(9) .
C122 H12C 0.97 .
C122 H12D 0.97 .
C123 C124 1.394(12) .
C123 H12E 0.97 .
C123 H12F 0.97 .
C124 C125 1.620(14) .
C124 H12J 0.97 .
C124 H12K 0.97 .
C125 C126 1.450(13) .
C125 H12G 0.97 .
C125 H12H 0.97 .
C126 H12E 0.97 .
C126 H12F 0.97 .
C127 C128 1.503(13) .
C128 H12G 0.96 .
C128 H12H 0.96 .
C128 H12I 0.96 .
C201 C202 1.458(8) .
C201 C205 1.484(8) .
C201 C206 1.580(9) .
C201 C321 1.791(13) .
C202 C203 1.371(8) .
C202 C207 1.534(8) .
C203 C204 1.453(8) .
C203 C208 1.520(8) .
C204 C205 1.408(8) .
C204 C209 1.522(8) .
C205 C210 1.549(8) .
C206 C261 1.518(8) .
C206 C211 1.538(9) .
C206 C220 1.546(8) .
C207 C273 1.531(8) .
C207 C212 1.546(9) .
C207 C213 1.552(8) .
C208 C285 1.519(8) .
C208 C215 1.543(8) .
C208 C214 1.547(8) .
C209 C217 1.529(8) .
C209 C297 1.534(8) .
C209 C216 1.554(9) .
C210 C309 1.529(9) .
C210 C219 1.531(8) .
C210 C218 1.536(8) .
C211 C212 1.374(8) .
C211 C221 1.423(9) .
C212 C222 1.446(8) .
C213 C214 1.349(8) .
C213 C223 1.433(8) .
C214 C224 1.432(8) .
C215 C216 1.374(8) .
C215 C225 1.423(8) .
C216 C226 1.426(9) .
C217 C218 1.356(8) .
C217 C227 1.426(9) .
C218 C228 1.432(9) .
C219 C220 1.366(8) .
C219 C229 1.441(8) .
C220 C230 1.428(8) .
C221 C231 1.394(9) .
C221 C230 1.429(8) .
C222 C232 1.364(8) .
C222 C223 1.432(8) .
C223 C233 1.392(8) .
C224 C234 1.380(8) .
C224 C225 1.463(8) .
C225 C235 1.389(9) .
C226 C236 1.401(9) .
C226 C227 1.444(9) .
C227 C237 1.386(9) .
C228 C238 1.419(9) .
C228 C229 1.429(8) .
C229 C239 1.400(9) .
C230 C240 1.398(8) .
C231 C232 1.439(9) .
C231 C241 1.460(9) .
C232 C242 1.458(9) .
C233 C234 1.441(8) .
C233 C243 1.458(8) .
C234 C244 1.463(8) .
C235 C245 1.433(9) .
C235 C236 1.448(9) .
C236 C246 1.442(9) .
C237 C238 1.405(9) .
C237 C247 1.451(9) .
C238 C248 1.458(9) .
C239 C240 1.433(8) .
C239 C249 1.455(9) .
C240 C250 1.438(8) .
C241 C250 1.390(8) .
C241 C251 1.459(9) .
C242 C243 1.377(8) .
C242 C251 1.462(8) .
C243 C252 1.444(8) .
C244 C245 1.389(8) .
C244 C252 1.443(8) .
C245 C253 1.437(8) .
C246 C247 1.388(9) .
C246 C253 1.448(9) .
C247 C254 1.414(9) .
C248 C249 1.388(9) .
C248 C254 1.438(9) .
C249 C255 1.453(9) .
C250 C255 1.462(9) .
C251 C256 1.386(9) .
C252 C257 1.411(8) .
C253 C258 1.387(9) .
C254 C259 1.417(9) .
C255 C260 1.387(9) .
C256 C257 1.440(9) .
C256 C260 1.448(9) .
C257 C258 1.447(8) .
C258 C259 1.421(9) .
C259 C260 1.442(9) .
C261 C262 1.357(8) .
C261 C266 1.377(9) .
C262 C263 1.375(9) .
C262 H262 0.93 .
C263 C264 1.371(9) .
C263 H263 0.93 .
C264 C265 1.372(9) .
C264 C267 1.465(9) .
C265 C266 1.382(9) .
C265 H265 0.93 .
C266 H266 0.93 .
C267 C272 1.297(12) .
C267 C268 1.339(13) .
C268 C269 1.386(16) .
C268 H268 0.93 .
C269 C270 1.37(2) .
C269 H269 0.93 .
C270 C271 1.23(2) .
C270 H270 0.93 .
C271 C272 1.418(17) .
C271 H271 0.93 .
C272 H272 0.93 .
C273 C274 1.353(8) .
C273 C278 1.358(9) .
C274 C275 1.374(9) .
C274 H274 0.93 .
C275 C276 1.340(9) .
C275 H275 0.93 .
C276 C277 1.370(10) .
C276 C279 1.479(9) .
C277 C278 1.385(10) .
C277 H277 0.93 .
C278 H278 0.93 .
C279 C284 1.361(10) .
C279 C280 1.371(12) .
C280 C281 1.405(12) .
C280 H280 0.93 .
C281 C282 1.374(13) .
C281 H281 0.93 .
C282 C283 1.374(13) .
C282 H282 0.93 .
C283 C284 1.420(11) .
C283 H283 0.93 .
C284 H284 0.93 .
C285 C290 1.343(9) .
C285 C286 1.392(9) .
C286 C287 1.388(9) .
C286 H286 0.93 .
C287 C288 1.365(9) .
C287 H287 0.93 .
C288 C289 1.352(9) .
C288 C291 1.491(9) .
C289 C290 1.382(9) .
C289 H289 0.93 .
C290 H290 0.93 .
C291 C296 1.392(10) .
C291 C292 1.394(9) .
C292 C293 1.390(10) .
C292 H292 0.93 .
C293 C294 1.353(12) .
C293 H293 0.93 .
C294 C295 1.353(12) .
C294 H294 0.93 .
C295 C296 1.395(11) .
C295 H295 0.93 .
C296 H296 0.93 .
C297 C298 1.380(9) .
C297 C302 1.392(9) .
C298 C299 1.381(9) .
C298 H298 0.93 .
C299 C300 1.357(9) .
C299 H299 0.93 .
C300 C301 1.403(9) .
C300 C303 1.496(9) .
C301 C302 1.374(9) .
C301 H301 0.93 .
C302 H302 0.93 .
C303 C304 1.373(10) .
C303 C308 1.395(10) .
C304 C305 1.392(10) .
C304 H304 0.93 .
C305 C306 1.375(11) .
C305 H305 0.93 .
C306 C307 1.384(11) .
C306 H306 0.93 .
C307 C308 1.349(9) .
C307 H307 0.93 .
C308 H308 0.93 .
C309 C310 1.279(11) .
C309 C314 1.303(11) .
C310 C311 1.384(14) .
C310 H310 0.93 .
C311 C312 1.306(14) .
C311 H311 0.93 .
C312 C313 1.226(12) .
C312 C315 1.474(12) .
C313 C314 1.422(13) .
C313 H313 0.93 .
C314 H314 0.93 .
C315 C320 1.365(12) .
C315 C316 1.401(13) .
C316 C317 1.394(13) .
C316 H316 0.93 .
C317 C318 1.352(14) .
C317 H317 0.93 .
C318 C319 1.383(14) .
C318 H318 0.93 .
C319 C320 1.420(12) .
C319 H319 0.93 .
C320 H320 0.93 .
C321 C322 1.351(12) .
C321 H32A 0.97 .
C321 H32B 0.97 .
C322 C323 1.482(11) .
C322 H32C 0.97 .
C322 H32D 0.97 .
C323 C324 1.07(2) .
C323 H32E 0.97 .
C323 H32F 0.97 .
C324 C325 1.59(3) .
C324 H32I 0.97 .
C324 H32J 0.97 .
C325 C326 1.34(2) .
C325 H32K 0.97 .
C325 H32L 0.97 .
C326 H32G 0.97 .
C326 H32H 0.97 .
C327 C328 1.60(3) .
C328 H33A 0.96 .
C328 H33B 0.96 .
C328 H33C 0.96 .
C401 O2B 1.32(4) .
C401 C402 1.51(4) .
C401 S2B 1.61(4) .
C404 C405 1.66(3) .
S3 C601 1.533(2) .
S4 C602 1.403(7) .
C601 S3 1.533(2) 2_667
C602 S4 1.403(8) 2_677
C701 C702 0.967(16) .
C701 C705 1.44(3) .
C701 C709 1.49(4) .
C702 C705 1.80(2) .
C703 C709 1.28(5) .
C703 C708 1.68(4) .
C704 C705 1.347(18) .
C705 C706 1.70(3) .
C706 C707 1.32(5) .
C706 C708 1.86(4) .
C707 C708 0.95(5) .
C708 C709 1.76(6) .
