#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:18:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180132 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103097.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_7103097
loop_
_publ_author_name
'Yang, Xiaobing'
'Gan, Liangbing'
'Wang, Zheming'
_publ_section_title
;
 Controlled regio- and chemoselective addition of isothiocyanate to the
 dione moiety of a cage-opened fullerene-mixed peroxide derivative.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1980
_journal_page_last               1982
_journal_paper_doi               10.1039/b800722e
_journal_year                    2008
_chemical_formula_sum            'C78 H38 Cl3 N O10 S'
_chemical_formula_weight         1287.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'geom or difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.331(3)
_cell_length_b                   14.898(3)
_cell_length_c                   25.152(5)
_cell_measurement_reflns_used    30622
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.16
_cell_volume                     5552.9(19)
_computing_cell_refinement       Rapid-AUTO
_computing_data_collection       'Rapid-AUTO (Rigaku,2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC,2000)'
_computing_molecular_graphics    'Siemens SHELXTL V4.2,(Sheldrick,1990)'
_computing_publication_material  SHELXL-97,(Sheldrick,1997)
_computing_structure_refinement  SHELXL-97,(Sheldrick,1997)
_computing_structure_solution    SHELXS-97,(Sheldrick,1997)
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30622
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor-Empirical
Absorption Correction based on Fourier
Series Approximation.
Rigaku Corporation,Tokyo,Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         9737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                5316
_reflns_number_total             9737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800722e.txt
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7103097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cl1 Cl 0.15962(11) 0.04298(12) 0.08589(6) 0.0776(5) Uani 1 1 d . . .
Cl2 Cl 0.27154(11) 0.18304(17) 0.14454(10) 0.1348(10) Uani 1 1 d . . .
Cl3 Cl 0.16664(16) 0.21268(16) 0.03064(11) 0.1308(8) Uani 1 1 d . . .
S1 S 0.08985(8) 0.02976(7) 0.21349(4) 0.0354(3) Uani 1 1 d . . .
O1 O 0.13086(17) 0.24979(17) 0.21302(11) 0.0277(6) Uani 1 1 d . . .
O2 O 0.0979(2) 0.3700(2) 0.15767(12) 0.0383(8) Uani 1 1 d . . .
HO2 H 0.152(3) 0.397(3) 0.170(2) 0.055(16) Uiso 1 1 d . . .
O3 O -0.07274(18) 0.09091(18) 0.16693(10) 0.0306(7) Uani 1 1 d . . .
O4 O -0.03985(18) 0.1330(2) 0.12228(11) 0.0345(7) Uani 1 1 d . . .
O5 O 0.0102(2) -0.04502(17) 0.32128(12) 0.0369(8) Uani 1 1 d . . .
O6 O -0.05643(19) -0.09504(17) 0.34257(11) 0.0337(7) Uani 1 1 d . . .
O7 O 0.2212(2) 0.0900(2) 0.42091(11) 0.0520(9) Uani 1 1 d . . .
O8A O 0.2174(5) 0.0674(6) 0.4797(2) 0.046(3) Uani 0.537(10) 1 d P . .
O8B O 0.2690(7) 0.1207(5) 0.4795(3) 0.054(3) Uani 0.463(10) 1 d P . .
O9 O 0.29426(18) 0.3180(2) 0.33622(12) 0.0406(8) Uani 1 1 d . . .
O10 O 0.34021(19) 0.2406(2) 0.36763(13) 0.0509(9) Uani 1 1 d . . .
N1 N 0.2394(3) -0.0331(3) 0.29666(18) 0.0600(13) Uani 1 1 d . . .
C1 C -0.2792(3) 0.2914(3) 0.27367(19) 0.0404(12) Uani 1 1 d . . .
C2 C -0.2545(3) 0.3612(3) 0.24486(18) 0.0377(11) Uani 1 1 d . . .
C3 C -0.2292(3) 0.4474(3) 0.2725(2) 0.0425(13) Uani 1 1 d . . .
C4 C -0.2269(3) 0.4577(3) 0.3276(2) 0.0407(12) Uani 1 1 d . . .
C5 C -0.2528(3) 0.3832(3) 0.3571(2) 0.0419(12) Uani 1 1 d . . .
C6 C -0.2785(3) 0.3009(3) 0.33109(19) 0.0384(11) Uani 1 1 d . . .
C7 C -0.2477(3) 0.2181(3) 0.35898(19) 0.0386(11) Uani 1 1 d . . .
C8 C -0.2289(3) 0.1557(3) 0.31918(18) 0.0350(11) Uani 1 1 d . . .
C9 C -0.2474(3) 0.2015(3) 0.26674(18) 0.0346(11) Uani 1 1 d . . .
C10 C -0.1894(3) 0.1875(3) 0.23279(16) 0.0289(10) Uani 1 1 d . . .
C11 C -0.1629(3) 0.2612(3) 0.20393(16) 0.0280(10) Uani 1 1 d . . .
C12 C -0.1981(3) 0.3461(3) 0.20821(17) 0.0340(11) Uani 1 1 d . . .
C13 C -0.1388(3) 0.4232(3) 0.21102(17) 0.0342(11) Uani 1 1 d . . .
C14 C -0.1577(3) 0.4848(3) 0.25079(19) 0.0388(12) Uani 1 1 d . . .
C15 C -0.0861(3) 0.5301(3) 0.2857(2) 0.0409(12) Uani 1 1 d . . .
C16 C -0.0840(3) 0.5390(3) 0.34342(19) 0.0407(12) Uani 1 1 d . . .
C17 C -0.1531(3) 0.5046(3) 0.36320(19) 0.0409(12) Uani 1 1 d . . .
C18 C -0.1331(3) 0.4595(3) 0.41657(19) 0.0398(12) Uani 1 1 d . . .
C19 C -0.1939(3) 0.3845(3) 0.41271(19) 0.0380(11) Uani 1 1 d . . .
C20 C -0.1656(3) 0.3044(3) 0.43902(17) 0.0339(10) Uani 1 1 d . . .
C21 C -0.1927(3) 0.2198(3) 0.41231(18) 0.0365(11) Uani 1 1 d . . .
C22 C -0.1166(3) 0.1583(3) 0.42732(17) 0.0351(11) Uani 1 1 d . . .
C23 C -0.0982(3) 0.0970(3) 0.38905(17) 0.0332(10) Uani 1 1 d . . .
C24 C -0.1562(3) 0.0979(3) 0.33320(17) 0.0309(10) Uani 1 1 d . . .
C25 C -0.1018(3) 0.0799(2) 0.29576(16) 0.0277(10) Uani 1 1 d . . .
C26 C -0.1166(3) 0.1244(2) 0.24746(16) 0.0254(9) Uani 1 1 d . . .
C27 C -0.0473(3) 0.1477(2) 0.21439(15) 0.0237(9) Uani 1 1 d . . .
C28 C -0.0719(3) 0.2467(3) 0.19846(15) 0.0244(9) Uani 1 1 d . . .
C29 C -0.0199(3) 0.3201(3) 0.19574(15) 0.0257(9) Uani 1 1 d . . .
C30 C -0.0528(3) 0.4086(3) 0.20633(16) 0.0324(10) Uani 1 1 d . . .
C31 C 0.0231(3) 0.4568(3) 0.24248(18) 0.0344(11) Uani 1 1 d . . .
C32 C 0.0047(3) 0.5145(3) 0.28079(19) 0.0366(11) Uani 1 1 d . . .
C33 C 0.0636(3) 0.5119(3) 0.33608(19) 0.0359(11) Uani 1 1 d . . .
C34 C 0.0101(3) 0.5296(3) 0.37492(19) 0.0392(12) Uani 1 1 d . . .
C35 C 0.0290(3) 0.4853(3) 0.42497(18) 0.0362(11) Uani 1 1 d . . .
C36 C -0.0423(3) 0.4491(3) 0.44636(18) 0.0359(11) Uani 1 1 d . . .
C37 C -0.0129(3) 0.3664(3) 0.47378(16) 0.0338(11) Uani 1 1 d . . .
C38 C -0.0716(3) 0.2957(3) 0.47052(16) 0.0342(10) Uani 1 1 d . . .
C39 C -0.0425(3) 0.2044(3) 0.46320(16) 0.0324(10) Uani 1 1 d . . .
C40 C 0.0439(3) 0.1885(3) 0.45867(15) 0.0324(10) Uani 1 1 d . . .
C41 C 0.0624(3) 0.1231(3) 0.42114(16) 0.0315(10) Uani 1 1 d . . .
C42 C -0.0085(3) 0.0770(3) 0.38712(16) 0.0300(10) Uani 1 1 d . . .
C43 C -0.0081(3) 0.0475(2) 0.32826(17) 0.0289(10) Uani 1 1 d . . .
C44 C 0.0597(3) 0.1014(2) 0.30916(15) 0.0241(9) Uani 1 1 d . . .
C45 C 0.0524(3) 0.1260(2) 0.24977(15) 0.0232(9) Uani 1 1 d . . .
C46 C 0.1185(2) 0.2030(3) 0.25738(16) 0.0240(9) Uani 1 1 d . . .
C47 C 0.0813(3) 0.3318(3) 0.20473(16) 0.0285(10) Uani 1 1 d . . .
C48 C 0.1004(3) 0.3975(3) 0.25402(16) 0.0272(9) Uani 1 1 d . . .
C49 C 0.1517(3) 0.3903(3) 0.30731(18) 0.0301(10) Uani 1 1 d . . .
C50 C 0.1322(3) 0.4491(3) 0.34816(18) 0.0352(11) Uani 1 1 d . . .
C51 C 0.1540(3) 0.4039(3) 0.40141(18) 0.0337(11) Uani 1 1 d . . .
C52 C 0.1042(3) 0.4226(3) 0.43905(17) 0.0343(11) Uani 1 1 d . . .
C53 C 0.0791(3) 0.3498(3) 0.46937(16) 0.0342(11) Uani 1 1 d . . .
C54 C 0.1059(3) 0.2629(3) 0.46123(16) 0.0325(10) Uani 1 1 d . . .
C55 C 0.1613(3) 0.2459(3) 0.42400(16) 0.0315(10) Uani 1 1 d . . .
C56 C 0.1460(3) 0.1488(3) 0.40379(16) 0.0306(10) Uani 1 1 d . . .
C57 C 0.1237(3) 0.1511(3) 0.34238(16) 0.0254(9) Uani 1 1 d . . .
C58 C 0.1581(2) 0.2204(3) 0.31075(16) 0.0245(9) Uani 1 1 d . . .
C59 C 0.2014(3) 0.3071(3) 0.33613(17) 0.0308(10) Uani 1 1 d . . .
C60 C 0.1846(3) 0.3145(3) 0.39458(17) 0.0330(10) Uani 1 1 d . . .
C61 C 0.1794(3) -0.0039(3) 0.26444(19) 0.0406(12) Uani 1 1 d . . .
C62 C -0.1068(3) 0.1093(4) 0.07132(17) 0.0481(13) Uani 1 1 d . . .
C63 C -0.1086(4) 0.0093(4) 0.0642(2) 0.080(2) Uani 1 1 d . . .
H63A H -0.1340 -0.0180 0.0914 0.120 Uiso 1 1 calc R . .
H63B H -0.0482 -0.0124 0.0685 0.120 Uiso 1 1 calc R . .
H63C H -0.1447 -0.0058 0.0281 0.120 Uiso 1 1 calc R . .
C64 C -0.0663(4) 0.1561(5) 0.0281(2) 0.0771(19) Uani 1 1 d . . .
H64A H -0.0665 0.2199 0.0334 0.116 Uiso 1 1 calc R . .
H64B H -0.1018 0.1415 -0.0081 0.116 Uiso 1 1 calc R . .
H64C H -0.0054 0.1358 0.0324 0.116 Uiso 1 1 calc R . .
C65 C -0.1983(3) 0.1515(4) 0.0726(2) 0.0721(18) Uani 1 1 d . . .
H65A H -0.1916 0.2154 0.0768 0.108 Uiso 1 1 calc R . .
H65B H -0.2179 0.1272 0.1029 0.108 Uiso 1 1 calc R . .
H65C H -0.2423 0.1382 0.0388 0.108 Uiso 1 1 calc R . .
C66 C -0.0117(3) -0.1769(3) 0.36597(17) 0.0330(10) Uani 1 1 d . . .
C67 C 0.0109(3) -0.2320(3) 0.3207(2) 0.0448(12) Uani 1 1 d . . .
H67A H -0.0434 -0.2449 0.2929 0.067 Uiso 1 1 calc R . .
H67B H 0.0389 -0.2872 0.3358 0.067 Uiso 1 1 calc R . .
H67C H 0.0515 -0.1989 0.3048 0.067 Uiso 1 1 calc R . .
C68 C -0.0840(3) -0.2212(3) 0.38839(18) 0.0382(11) Uani 1 1 d . . .
H68A H -0.1356 -0.2342 0.3586 0.057 Uiso 1 1 calc R . .
H68B H -0.1012 -0.1814 0.4140 0.057 Uiso 1 1 calc R . .
H68C H -0.0608 -0.2759 0.4068 0.057 Uiso 1 1 calc R . .
C69 C 0.0718(3) -0.1544(4) 0.4111(2) 0.0582(15) Uani 1 1 d . . .
H69A H 0.1159 -0.1269 0.3952 0.087 Uiso 1 1 calc R . .
H69B H 0.0964 -0.2084 0.4299 0.087 Uiso 1 1 calc R . .
H69C H 0.0561 -0.1136 0.4367 0.087 Uiso 1 1 calc R . .
C70 C 0.3057(3) 0.0380(3) 0.50721(17) 0.0356(11) Uani 1 1 d . . .
C71A C 0.2990(9) 0.0244(10) 0.5651(6) 0.062(4) Uani 0.537(10) 1 d P . .
H71A H 0.2574 -0.0210 0.5670 0.120 Uiso 0.537(10) 1 d P . .
H71B H 0.2788 0.0812 0.5782 0.120 Uiso 0.537(10) 1 d P . .
H71C H 0.3576 0.0111 0.5888 0.120 Uiso 0.537(10) 1 d P . .
C72A C 0.3275(18) -0.0474(15) 0.4811(9) 0.150(15) Uani 0.537(10) 1 d P . .
H72A H 0.2835 -0.0945 0.4838 0.160 Uiso 0.537(10) 1 d P . .
H72B H 0.3866 -0.0711 0.5023 0.160 Uiso 0.537(10) 1 d P . .
H72C H 0.3285 -0.0402 0.4444 0.160 Uiso 0.537(10) 1 d P . .
C73A C 0.3694(9) 0.1113(13) 0.5064(6) 0.110(7) Uani 0.537(10) 1 d P . .
H73A H 0.3755 0.1185 0.4701 0.160 Uiso 0.537(10) 1 d P . .
H73B H 0.4279 0.0940 0.5305 0.160 Uiso 0.537(10) 1 d P . .
H73C H 0.3490 0.1642 0.5199 0.160 Uiso 0.537(10) 1 d P . .
C71B C 0.346(3) 0.0686(16) 0.5650(9) 0.24(2) Uani 0.463(10) 1 d P . .
H71D H 0.2992 0.0975 0.5802 0.200 Uiso 0.463(10) 1 d P . .
H71E H 0.3945 0.1083 0.5689 0.200 Uiso 0.463(10) 1 d P . .
H71F H 0.3663 0.0162 0.5896 0.200 Uiso 0.463(10) 1 d P . .
C72B C 0.2344(13) -0.0276(15) 0.5000(9) 0.146(10) Uani 0.463(10) 1 d P . .
H72D H 0.1893 -0.0158 0.5135 0.160 Uiso 0.463(10) 1 d P . .
H72E H 0.2650 -0.0876 0.5162 0.160 Uiso 0.463(10) 1 d P . .
H72F H 0.2156 -0.0443 0.4597 0.160 Uiso 0.463(10) 1 d P . .
C73B C 0.3685(17) -0.005(2) 0.4839(9) 0.133(14) Uani 0.463(10) 1 d P . .
H73D H 0.4181 0.0292 0.4828 0.160 Uiso 0.463(10) 1 d P . .
H73E H 0.3359 -0.0201 0.4437 0.160 Uiso 0.463(10) 1 d P . .
H73F H 0.3853 -0.0633 0.5003 0.160 Uiso 0.463(10) 1 d P . .
C74 C 0.4148(3) 0.2170(4) 0.3440(2) 0.0546(15) Uani 1 1 d . . .
C75 C 0.4539(4) 0.1338(5) 0.3777(3) 0.099(3) Uani 1 1 d . . .
H75A H 0.4090 0.0874 0.3718 0.149 Uiso 1 1 calc R . .
H75B H 0.4717 0.1491 0.4160 0.149 Uiso 1 1 calc R . .
H75C H 0.5055 0.1128 0.3662 0.149 Uiso 1 1 calc R . .
C76 C 0.3765(5) 0.1898(4) 0.2854(3) 0.089(2) Uani 1 1 d . . .
H76A H 0.3353 0.1407 0.2839 0.133 Uiso 1 1 calc R . .
H76B H 0.4245 0.1715 0.2697 0.133 Uiso 1 1 calc R . .
H76C H 0.3450 0.2397 0.2650 0.133 Uiso 1 1 calc R . .
C77 C 0.4793(4) 0.2927(4) 0.3499(4) 0.108(3) Uani 1 1 d . . .
H77A H 0.5023 0.3069 0.3881 0.162 Uiso 1 1 calc R . .
H77B H 0.4490 0.3442 0.3307 0.162 Uiso 1 1 calc R . .
H77C H 0.5283 0.2760 0.3346 0.162 Uiso 1 1 calc R . .
C78 C 0.1737(4) 0.1590(5) 0.0961(3) 0.080(2) Uani 1 1 d . . .
H78 H 0.1234 0.1811 0.1099 0.096 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C61 S1 C45 98.53(19) . . ?
C46 O1 C47 112.1(3) . . ?
C47 O2 HO2 104(3) . . ?
C27 O3 O4 108.0(2) . . ?
C62 O4 O3 105.2(3) . . ?
C43 O5 O6 105.5(3) . . ?
C66 O6 O5 105.9(3) . . ?
C56 O7 O8A 101.4(3) . . ?
C56 O7 O8B 104.9(4) . . ?
O8A O7 O8B 42.9(4) . . ?
O8B O8A C70 68.6(6) . . ?
O8B O8A C72B 127.3(9) . . ?
C70 O8A C72B 59.0(7) . . ?
O8B O8A O7 68.7(5) . . ?
C70 O8A O7 105.6(4) . . ?
C72B O8A O7 119.1(11) . . ?
O8A O8B C70 65.5(6) . . ?
O8A O8B C73A 124.6(9) . . ?
C70 O8B C73A 59.1(7) . . ?
O8A O8B O7 68.4(5) . . ?
C70 O8B O7 103.8(5) . . ?
C73A O8B O7 125.4(9) . . ?
C59 O9 O10 104.5(3) . . ?
C74 O10 O9 106.7(3) . . ?
C2 C1 C6 121.3(4) . . ?
C2 C1 C9 119.2(4) . . ?
C6 C1 C9 107.0(4) . . ?
C1 C2 C12 120.9(4) . . ?
C1 C2 C3 119.2(4) . . ?
C12 C2 C3 108.2(4) . . ?
C4 C3 C14 120.4(4) . . ?
C4 C3 C2 120.5(4) . . ?
C14 C3 C2 106.9(4) . . ?
C3 C4 C17 119.5(5) . . ?
C3 C4 C5 119.3(4) . . ?
C17 C4 C5 109.3(4) . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 C19 119.5(4) . . ?
C4 C5 C19 107.4(4) . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 C1 118.8(4) . . ?
C7 C6 C1 108.7(4) . . ?
C21 C7 C6 119.9(4) . . ?
C21 C7 C8 120.0(4) . . ?
C6 C7 C8 108.2(4) . . ?
C24 C8 C9 118.9(4) . . ?
C24 C8 C7 121.0(4) . . ?
C9 C8 C7 107.5(4) . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 C1 119.8(4) . . ?
C8 C9 C1 108.6(4) . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 C26 121.1(4) . . ?
C11 C10 C26 109.2(3) . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 C28 123.0(4) . . ?
C10 C11 C28 109.8(3) . . ?
C11 C12 C2 120.2(4) . . ?
C11 C12 C13 118.1(4) . . ?
C2 C12 C13 108.5(4) . . ?
C30 C13 C14 122.0(4) . . ?
C30 C13 C12 118.2(4) . . ?
C14 C13 C12 107.6(4) . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 C3 119.8(4) . . ?
C13 C14 C3 108.8(4) . . ?
C14 C15 C32 119.2(4) . . ?
C14 C15 C16 119.2(5) . . ?
C32 C15 C16 109.0(4) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 C34 120.7(4) . . ?
C15 C16 C34 107.3(4) . . ?
C16 C17 C4 120.8(4) . . ?
C16 C17 C18 120.2(4) . . ?
C4 C17 C18 107.2(4) . . ?
C36 C18 C19 118.9(4) . . ?
C36 C18 C17 119.0(4) . . ?
C19 C18 C17 108.3(4) . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 C5 119.4(4) . . ?
C18 C19 C5 107.8(4) . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 C38 118.8(4) . . ?
C21 C20 C38 107.6(4) . . ?
C7 C21 C20 119.8(4) . . ?
C7 C21 C22 119.1(4) . . ?
C20 C21 C22 108.3(4) . . ?
C23 C22 C39 118.5(4) . . ?
C23 C22 C21 121.3(4) . . ?
C39 C22 C21 108.4(4) . . ?
C22 C23 C42 121.7(4) . . ?
C22 C23 C24 118.3(4) . . ?
C42 C23 C24 109.0(4) . . ?
C8 C24 C25 121.1(4) . . ?
C8 C24 C23 120.3(4) . . ?
C25 C24 C23 108.5(4) . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 C43 123.4(4) . . ?
C24 C25 C43 109.3(3) . . ?
C25 C26 C10 119.6(4) . . ?
C25 C26 C27 127.8(4) . . ?
C10 C26 C27 108.2(3) . . ?
O3 C27 C26 103.8(3) . . ?
O3 C27 C28 110.5(3) . . ?
C26 C27 C28 101.3(3) . . ?
O3 C27 C45 111.3(3) . . ?
C26 C27 C45 110.3(3) . . ?
C28 C27 C45 118.2(3) . . ?
C29 C28 C11 118.2(4) . . ?
C29 C28 C27 132.0(3) . . ?
C11 C28 C27 107.1(3) . . ?
C28 C29 C30 118.7(4) . . ?
C28 C29 C47 132.2(4) . . ?
C30 C29 C47 104.9(3) . . ?
C13 C30 C29 122.9(4) . . ?
C13 C30 C31 119.8(4) . . ?
C29 C30 C31 107.4(3) . . ?
C32 C31 C48 123.2(4) . . ?
C32 C31 C30 117.9(4) . . ?
C48 C31 C30 107.7(3) . . ?
C31 C32 C15 122.4(4) . . ?
C31 C32 C33 117.7(4) . . ?
C15 C32 C33 107.4(4) . . ?
C50 C33 C34 120.3(4) . . ?
C50 C33 C32 118.7(4) . . ?
C34 C33 C32 108.6(4) . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 C16 119.0(4) . . ?
C33 C34 C16 107.6(4) . . ?
C34 C35 C36 121.1(4) . . ?
C34 C35 C52 119.7(4) . . ?
C36 C35 C52 107.4(4) . . ?
C18 C36 C37 119.8(4) . . ?
C18 C36 C35 120.0(4) . . ?
C37 C36 C35 109.1(4) . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 C53 119.7(4) . . ?
C36 C37 C53 107.4(4) . . ?
C37 C38 C39 120.4(4) . . ?
C37 C38 C20 120.3(4) . . ?
C39 C38 C20 107.8(4) . . ?
C40 C39 C22 119.3(4) . . ?
C40 C39 C38 120.2(4) . . ?
C22 C39 C38 107.9(4) . . ?
C39 C40 C41 121.9(4) . . ?
C39 C40 C54 119.8(4) . . ?
C41 C40 C54 108.0(4) . . ?
C42 C41 C40 119.2(4) . . ?
C42 C41 C56 122.7(4) . . ?
C40 C41 C56 110.2(4) . . ?
C41 C42 C23 119.3(4) . . ?
C41 C42 C43 122.6(4) . . ?
C23 C42 C43 109.5(4) . . ?
O5 C43 C44 107.8(3) . . ?
O5 C43 C25 115.1(3) . . ?
C44 C43 C25 107.1(3) . . ?
O5 C43 C42 116.2(3) . . ?
C44 C43 C42 109.3(3) . . ?
C25 C43 C42 100.8(3) . . ?
C57 C44 C43 124.0(4) . . ?
C57 C44 C45 109.9(3) . . ?
C43 C44 C45 124.6(3) . . ?
C46 C45 C44 100.4(3) . . ?
C46 C45 C27 115.7(3) . . ?
C44 C45 C27 114.7(3) . . ?
C46 C45 S1 111.4(3) . . ?
C44 C45 S1 110.0(2) . . ?
C27 C45 S1 104.7(2) . . ?
C58 C46 O1 126.3(3) . . ?
C58 C46 C45 112.9(3) . . ?
O1 C46 C45 120.8(3) . . ?
O2 C47 O1 105.5(3) . . ?
O2 C47 C29 108.8(3) . . ?
O1 C47 C29 114.1(3) . . ?
O2 C47 C48 112.6(3) . . ?
O1 C47 C48 116.1(3) . . ?
C29 C47 C48 99.7(3) . . ?
C49 C48 C31 118.6(4) . . ?
C49 C48 C47 132.5(4) . . ?
C31 C48 C47 104.4(3) . . ?
C48 C49 C50 118.5(4) . . ?
C48 C49 C59 127.9(4) . . ?
C50 C49 C59 108.8(4) . . ?
C33 C50 C49 122.7(4) . . ?
C33 C50 C51 119.7(4) . . ?
C49 C50 C51 109.5(4) . . ?
C52 C51 C60 121.4(4) . . ?
C52 C51 C50 119.8(4) . . ?
C60 C51 C50 108.8(4) . . ?
C51 C52 C53 118.7(4) . . ?
C51 C52 C35 120.2(4) . . ?
C53 C52 C35 108.1(4) . . ?
C54 C53 C52 119.8(4) . . ?
C54 C53 C37 119.7(4) . . ?
C52 C53 C37 108.0(4) . . ?
C53 C54 C55 120.4(4) . . ?
C53 C54 C40 120.2(4) . . ?
C55 C54 C40 109.0(4) . . ?
C60 C55 C54 120.2(4) . . ?
C60 C55 C56 124.6(4) . . ?
C54 C55 C56 108.4(4) . . ?
O7 C56 C57 106.2(3) . . ?
O7 C56 C41 116.1(3) . . ?
C57 C56 C41 108.6(3) . . ?
O7 C56 C55 115.9(3) . . ?
C57 C56 C55 107.2(3) . . ?
C41 C56 C55 102.3(3) . . ?
C44 C57 C58 110.8(3) . . ?
C44 C57 C56 124.7(4) . . ?
C58 C57 C56 123.6(3) . . ?
C46 C58 C57 105.6(3) . . ?
C46 C58 C59 128.3(4) . . ?
C57 C58 C59 123.1(3) . . ?
O9 C59 C58 115.2(3) . . ?
O9 C59 C49 106.4(3) . . ?
C58 C59 C49 112.2(3) . . ?
O9 C59 C60 113.3(3) . . ?
C58 C59 C60 107.2(3) . . ?
C49 C59 C60 101.8(3) . . ?
C55 C60 C51 119.5(4) . . ?
C55 C60 C59 126.0(4) . . ?
C51 C60 C59 108.5(4) . . ?
N1 C61 S1 174.4(4) . . ?
O4 C62 C63 109.3(4) . . ?
O4 C62 C65 108.7(4) . . ?
C63 C62 C65 114.7(5) . . ?
O4 C62 C64 100.9(4) . . ?
C63 C62 C64 111.2(5) . . ?
C65 C62 C64 111.2(5) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O6 C66 C67 109.1(3) . . ?
O6 C66 C69 109.8(4) . . ?
C67 C66 C69 111.7(4) . . ?
O6 C66 C68 101.7(3) . . ?
C67 C66 C68 111.9(4) . . ?
C69 C66 C68 112.1(4) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C73B C70 O8A 127.4(11) . . ?
C73B C70 C72B 102.6(17) . . ?
O8A C70 C72B 63.4(8) . . ?
C73B C70 O8B 114.0(10) . . ?
O8A C70 O8B 45.9(4) . . ?
C72B C70 O8B 109.0(9) . . ?
C73B C70 C73A 78.6(14) . . ?
O8A C70 C73A 108.5(7) . . ?
C72B C70 C73A 170.8(9) . . ?
O8B C70 C73A 62.6(7) . . ?
C73B C70 C71B 112.9(19) . . ?
O8A C70 C71B 118.7(13) . . ?
C72B C70 C71B 116.0(19) . . ?
O8B C70 C71B 102.7(9) . . ?
C73A C70 C71B 71.2(17) . . ?
C73B C70 C71A 124.8(10) . . ?
O8A C70 C71A 102.7(6) . . ?
C72B C70 C71A 78.0(10) . . ?
O8B C70 C71A 117.7(8) . . ?
C73A C70 C71A 109.0(8) . . ?
C71B C70 C71A 38.0(16) . . ?
C73B C70 C72A 35.1(16) . . ?
O8A C70 C72A 109.8(9) . . ?
C72B C70 C72A 67.6(14) . . ?
O8B C70 C72A 127.4(10) . . ?
C73A C70 C72A 113.6(14) . . ?
C71B C70 C72A 126.7(12) . . ?
C71A C70 C72A 112.7(13) . . ?
C71B C71A C70 70.9(18) . . ?
C71B C71A C72B 121(2) . . ?
C70 C71A C72B 49.7(6) . . ?
C71B C71A H71A 175(3) . . ?
C70 C71A H71A 111.3(12) . . ?
C72B C71A H71A 61.8(9) . . ?
C71B C71A H71B 73(2) . . ?
C70 C71A H71B 108.3(11) . . ?
C72B C71A H71B 120.9(13) . . ?
H71A C71A H71B 109.1(13) . . ?
C71B C71A H71C 64.5(15) . . ?
C70 C71A H71C 110.0(10) . . ?
C72B C71A H71C 131.5(15) . . ?
H71A C71A H71C 111.0(14) . . ?
H71B C71A H71C 107.0(14) . . ?
C71B C71A H71D 55(2) . . ?
C70 C71A H71D 101.4(9) . . ?
C72B C71A H71D 130.0(12) . . ?
H71A C71A H71D 127.4(14) . . ?
H71B C71A H71D 18.9(3) . . ?
H71C C71A H71D 93.8(11) . . ?
C71B C71A H71F 58.2(15) . . ?
C70 C71A H71F 106.3(9) . . ?
C72B C71A H71F 133.1(14) . . ?
H71A C71A H71F 117.3(14) . . ?
H71B C71A H71F 104.1(13) . . ?
H71C C71A H71F 6.25(10) . . ?
H71D C71A H71F 89.8(10) . . ?
C73B C72A C70 66(2) . . ?
C73B C72A C72B 120(3) . . ?
C70 C72A C72B 54.3(11) . . ?
C73B C72A H72A 172(4) . . ?
C70 C72A H72A 110(2) . . ?
C72B C72A H72A 56.6(17) . . ?
C73B C72A H72B 71(3) . . ?
C70 C72A H72B 110.0(13) . . ?
C72B C72A H72B 131(2) . . ?
H72A C72A H72B 105(2) . . ?
C73B C72A H72C 79(4) . . ?
C70 C72A H72C 113(2) . . ?
C72B C72A H72C 120.1(19) . . ?
H72A C72A H72C 109.4(17) . . ?
H72B C72A H72C 109(3) . . ?
C73B C72A H72E 139(3) . . ?
C70 C72A H72E 81.0(13) . . ?
C72B C72A H72E 37.7(10) . . ?
H72A C72A H72E 33.9(10) . . ?
H72B C72A H72E 100(2) . . ?
H72C C72A H72E 140(2) . . ?
C73B C72A H73E 63(3) . . ?
C70 C72A H73E 98.8(17) . . ?
C72B C72A H73E 119.9(18) . . ?
H72A C72A H73E 124.8(17) . . ?
H72B C72A H73E 108(3) . . ?
H72C C72A H73E 17.1(6) . . ?
H72E C72A H73E 150.4(19) . . ?
C73B C72A H73F 65(2) . . ?
C70 C72A H73F 106.3(14) . . ?
C72B C72A H73F 133(2) . . ?
H72A C72A H73F 111(3) . . ?
H72B C72A H73F 6.42(18) . . ?
H72C C72A H73F 107(3) . . ?
H72E C72A H73F 104(2) . . ?
H73E C72A H73F 104(3) . . ?
C70 C73A O8B 58.3(6) . . ?
C70 C73A C71B 55.2(11) . . ?
O8B C73A C71B 90.3(15) . . ?
C70 C73A C73B 49.1(9) . . ?
O8B C73A C73B 91.3(11) . . ?
C71B C73A C73B 85.9(12) . . ?
C70 C73A H73A 109.1(13) . . ?
O8B C73A H73A 84.2(10) . . ?
C71B C73A H73A 163.4(19) . . ?
C73B C73A H73A 78.5(13) . . ?
C70 C73A H73B 107.6(13) . . ?
O8B C73A H73B 164.1(15) . . ?
C71B C73A H73B 74.6(14) . . ?
C73B C73A H73B 82.8(16) . . ?
H73A C73A H73B 108.9(15) . . ?
C70 C73A H73C 109.6(12) . . ?
O8B C73A H73C 72.1(10) . . ?
C71B C73A H73C 80.8(12) . . ?
C73B C73A H73C 158.6(14) . . ?
H73A C73A H73C 112.1(17) . . ?
H73B C73A H73C 109.4(15) . . ?
C70 C73A H71E 87.6(8) . . ?
O8B C73A H71E 115.0(10) . . ?
C71B C73A H71E 32.8(11) . . ?
C73B C73A H71E 105.9(12) . . ?
H73A C73A H71E 159.7(12) . . ?
H73B C73A H71E 53.4(6) . . ?
H73C C73A H71E 70.8(9) . . ?
C71A C71B C70 71.2(16) . . ?
C71A C71B C73A 125(2) . . ?
C70 C71B C73A 53.6(10) . . ?
C71A C71B H71B 54(3) . . ?
C70 C71B H71B 99(2) . . ?
C73A C71B H71B 124.9(15) . . ?
C71A C71B H71C 57(2) . . ?
C70 C71B H71C 106.1(18) . . ?
C73A C71B H71C 139(3) . . ?
H71B C71B H71C 90(3) . . ?
C71A C71B H71D 72(4) . . ?
C70 C71B H71D 111(2) . . ?
C73A C71B H71D 120.0(17) . . ?
H71B C71B H71D 18.3(9) . . ?
H71C C71B H71D 100(4) . . ?
C71A C71B H71E 173(3) . . ?
C70 C71B H71E 114(3) . . ?
C73A C71B H71E 61(2) . . ?
H71B C71B H71E 127(2) . . ?
H71C C71B H71E 116(3) . . ?
H71D C71B H71E 109(2) . . ?
C71A C71B H71F 65(2) . . ?
C70 C71B H71F 110.6(18) . . ?
C73A C71B H71F 136(3) . . ?
H71B C71B H71F 96(3) . . ?
H71C C71B H71F 8.2(2) . . ?
H71D C71B H71F 104(4) . . ?
H71E C71B H71F 108(3) . . ?
C70 C72B O8A 57.7(8) . . ?
C70 C72B C72A 58.1(9) . . ?
O8A C72B C72A 99.1(12) . . ?
C70 C72B C71A 52.4(8) . . ?
O8A C72B C71A 85.0(13) . . ?
C72A C72B C71A 91.4(11) . . ?
C70 C72B H72A 94.2(13) . . ?
O8A C72B H72A 130.0(14) . . ?
C72A C72B H72A 36.9(12) . . ?
C71A C72B H72A 110.9(12) . . ?
C70 C72B H72D 118(2) . . ?
O8A C72B H72D 81.6(18) . . ?
C72A C72B H72D 174(2) . . ?
C71A C72B H72D 82.3(18) . . ?
H72A C72B H72D 145.2(18) . . ?
C70 C72B H72E 106.4(14) . . ?
O8A C72B H72E 163.9(16) . . ?
C72A C72B H72E 67.8(18) . . ?
C71A C72B H72E 85.9(12) . . ?
H72A C72B H72E 43.0(11) . . ?
H72D C72B H72E 110.3(14) . . ?
C70 C72B H72F 107.8(13) . . ?
O8A C72B H72F 85.0(10) . . ?
C72A C72B H72F 73.3(16) . . ?
C71A C72B H72F 160.0(14) . . ?
H72A C72B H72F 63.9(16) . . ?
H72D C72B H72F 113.1(18) . . ?
H72E C72B H72F 100(2) . . ?
C72A C73B C70 79(2) . . ?
C72A C73B C73A 131(3) . . ?
C70 C73B C73A 52.3(10) . . ?
C72A C73B H72B 59(2) . . ?
C70 C73B H72B 111.1(17) . . ?
C73A C73B H72B 138(2) . . ?
C72A C73B H72C 53(3) . . ?
C70 C73B H72C 107.3(19) . . ?
C73A C73B H72C 131.6(15) . . ?
H72B C73B H72C 88(2) . . ?
C72A C73B H73D 166(4) . . ?
C70 C73B H73D 115(3) . . ?
C73A C73B H73D 62.9(18) . . ?
H72B C73B H73D 113(2) . . ?
H72C C73B H73D 119.3(19) . . ?
C72A C73B H73E 67(3) . . ?
C70 C73B H73E 107.2(18) . . ?
C73A C73B H73E 118.5(17) . . ?
H72B C73B H73E 103(3) . . ?
H72C C73B H73E 15.8(5) . . ?
H73D C73B H73E 106.9(19) . . ?
C72A C73B H73F 60(3) . . ?
C70 C73B H73F 111.5(18) . . ?
C73A C73B H73F 138(2) . . ?
H72B C73B H73F 0.7(2) . . ?
H72C C73B H73F 89(3) . . ?
H73D C73B H73F 112(2) . . ?
H73E C73B H73F 103(3) . . ?
O10 C74 C77 110.4(5) . . ?
O10 C74 C76 108.4(4) . . ?
C77 C74 C76 112.8(5) . . ?
O10 C74 C75 101.9(4) . . ?
C77 C74 C75 113.8(5) . . ?
C76 C74 C75 108.9(5) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Cl2 C78 Cl1 111.3(4) . . ?
Cl2 C78 Cl3 113.1(4) . . ?
Cl1 C78 Cl3 109.0(3) . . ?
Cl2 C78 H78 107.7 . . ?
Cl1 C78 H78 107.7 . . ?
Cl3 C78 H78 107.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C78 1.753(7) . ?
Cl2 C78 1.710(6) . ?
Cl3 C78 1.809(7) . ?
S1 C61 1.696(5) . ?
S1 C45 1.867(4) . ?
O1 C46 1.370(4) . ?
O1 C47 1.426(5) . ?
O2 C47 1.395(5) . ?
O2 HO2 0.90(5) . ?
O3 C27 1.433(4) . ?
O3 O4 1.483(4) . ?
O4 C62 1.465(5) . ?
O5 C43 1.427(4) . ?
O5 O6 1.472(4) . ?
O6 C66 1.448(5) . ?
O7 C56 1.424(5) . ?
O7 O8A 1.533(6) . ?
O7 O8B 1.537(7) . ?
O8A O8B 1.122(9) . ?
O8A C70 1.423(7) . ?
O8A C72B 1.51(2) . ?
O8B C70 1.456(8) . ?
O8B C73A 1.520(15) . ?
O9 C59 1.432(5) . ?
O9 O10 1.472(4) . ?
O10 C74 1.461(6) . ?
N1 C61 1.144(5) . ?
C1 C2 1.374(6) . ?
C1 C6 1.449(6) . ?
C1 C9 1.452(6) . ?
C2 C12 1.434(6) . ?
C2 C3 1.465(6) . ?
C3 C4 1.385(7) . ?
C3 C14 1.455(7) . ?
C4 C17 1.433(6) . ?
C4 C5 1.445(7) . ?
C5 C6 1.398(6) . ?
C5 C19 1.458(6) . ?
C6 C7 1.437(6) . ?
C7 C21 1.390(6) . ?
C7 C8 1.448(6) . ?
C8 C24 1.382(6) . ?
C8 C9 1.447(6) . ?
C9 C10 1.396(6) . ?
C10 C11 1.432(6) . ?
C10 C26 1.434(5) . ?
C11 C12 1.389(6) . ?
C11 C28 1.452(6) . ?
C12 C13 1.456(6) . ?
C13 C30 1.371(6) . ?
C13 C14 1.440(6) . ?
C14 C15 1.392(6) . ?
C15 C32 1.446(6) . ?
C15 C16 1.450(6) . ?
C16 C17 1.379(7) . ?
C16 C34 1.465(6) . ?
C17 C18 1.461(6) . ?
C18 C36 1.410(6) . ?
C18 C19 1.443(6) . ?
C19 C20 1.380(6) . ?
C20 C21 1.438(6) . ?
C20 C38 1.462(6) . ?
C21 C22 1.455(6) . ?
C22 C23 1.407(6) . ?
C22 C39 1.432(6) . ?
C23 C42 1.420(6) . ?
C23 C24 1.457(6) . ?
C24 C25 1.434(6) . ?
C25 C26 1.352(5) . ?
C25 C43 1.537(6) . ?
C26 C27 1.547(5) . ?
C27 C28 1.550(5) . ?
C27 C45 1.592(5) . ?
C28 C29 1.365(5) . ?
C29 C30 1.460(5) . ?
C29 C47 1.519(5) . ?
C30 C31 1.468(6) . ?
C31 C32 1.374(6) . ?
C31 C48 1.446(6) . ?
C32 C33 1.452(6) . ?
C33 C50 1.382(6) . ?
C33 C34 1.452(6) . ?
C34 C35 1.385(6) . ?
C35 C36 1.441(6) . ?
C35 C52 1.455(6) . ?
C36 C37 1.428(6) . ?
C37 C38 1.374(6) . ?
C37 C53 1.464(6) . ?
C38 C39 1.457(6) . ?
C39 C40 1.378(6) . ?
C40 C41 1.434(6) . ?
C40 C54 1.451(6) . ?
C41 C42 1.382(6) . ?
C41 C56 1.505(6) . ?
C42 C43 1.546(5) . ?
C43 C44 1.488(5) . ?
C44 C57 1.337(5) . ?
C44 C45 1.514(5) . ?
C45 C46 1.509(5) . ?
C46 C58 1.349(5) . ?
C47 C48 1.547(5) . ?
C48 C49 1.374(6) . ?
C49 C50 1.439(6) . ?
C49 C59 1.536(6) . ?
C50 C51 1.459(6) . ?
C51 C52 1.388(6) . ?
C51 C60 1.436(6) . ?
C52 C53 1.434(6) . ?
C53 C54 1.389(6) . ?
C54 C55 1.439(6) . ?
C55 C60 1.362(6) . ?
C55 C56 1.532(6) . ?
C56 C57 1.494(5) . ?
C57 C58 1.480(5) . ?
C58 C59 1.517(5) . ?
C59 C60 1.561(6) . ?
C62 C63 1.501(7) . ?
C62 C65 1.545(7) . ?
C62 C64 1.548(7) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.514(6) . ?
C66 C69 1.515(6) . ?
C66 C68 1.517(6) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C73B 1.40(2) . ?
C70 C72B 1.443(17) . ?
C70 C73A 1.468(15) . ?
C70 C71B 1.496(19) . ?
C70 C71A 1.499(14) . ?
C70 C72A 1.507(19) . ?
C71A C71B 0.98(4) . ?
C71A C72B 1.85(3) . ?
C71A H71A 0.938(12) . ?
C71A H71B 0.987(16) . ?
C71A H71C 0.964(14) . ?
C71A H71D 1.154(16) . ?
C71A H71F 1.066(13) . ?
C72A C73B 0.88(4) . ?
C72A C72B 1.64(3) . ?
C72A H72A 0.99(3) . ?
C72A H72B 0.99(2) . ?
C72A H72C 0.93(3) . ?
C72A H72E 1.58(3) . ?
C72A H73E 1.06(3) . ?
C72A H73F 0.92(2) . ?
C73A C71B 1.73(4) . ?
C73A C73B 1.82(3) . ?
C73A H73A 0.948(14) . ?
C73A H73B 0.979(14) . ?
C73A H73C 0.94(2) . ?
C73A H71E 1.520(14) . ?
C71B H71B 1.17(4) . ?
C71B H71C 1.03(2) . ?
C71B H71D 0.99(4) . ?
C71B H71E 0.94(4) . ?
C71B H71F 1.00(2) . ?
C72B H72A 1.37(3) . ?
C72B H72D 0.86(2) . ?
C72B H72E 1.04(2) . ?
C72B H72F 1.01(2) . ?
C73B H72B 1.10(2) . ?
C73B H72C 1.15(3) . ?
C73B H73D 0.92(3) . ?
C73B H73E 1.03(3) . ?
C73B H73F 0.97(2) . ?
C74 C77 1.481(7) . ?
C74 C76 1.496(8) . ?
C74 C75 1.534(7) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 HO2 N1 0.90(5) 1.96(5) 2.855(5) 172(4) 2
