#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/39/1503975.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_1503975
loop_
_publ_author_name
'Zhang, Qianyan'
'Jia, Zhenshan'
'Liu, Shuming'
'Zhang, Gang'
'Xiao, Zuo'
'Yang, Dazhi'
'Gan, Liangbing'
'Wang, Zheming'
'Li, Yuliang'
_publ_section_title
;
 Efficient cage-opening cascade process for the preparation of
 water-encapsulated [60]fullerene derivatives.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              2772
_journal_page_last               2774
_journal_paper_doi               10.1021/ol9009305
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C73.8 H12.9 N2 O6.3 S2.4'
_chemical_formula_weight         1105.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.8266(5)
_cell_angle_beta                 104.6941(5)
_cell_angle_gamma                94.1097(8)
_cell_formula_units_Z            4
_cell_length_a                   14.0617(2)
_cell_length_b                   17.0906(2)
_cell_length_c                   19.3399(3)
_cell_measurement_reflns_used    46533
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     4481.69(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76597
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            'black red'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long plate'
_exptl_crystal_F_000             2234
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1549
_refine_ls_number_reflns         20300
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1180P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                10782
_reflns_number_total             20300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol9009305_si_002.cif
_cod_data_source_block           09jan20a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_formula_sum        'C73.80 H12.90 N2 O6.30 S2.40'
_cod_database_code               1503975
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 1.02869(18) 0.68953(13) 0.21067(15) 0.0628(7) Uani 1 1 d . . .
O2 O 0.75255(15) 0.56017(13) 0.15587(12) 0.0463(5) Uani 1 1 d . . .
O3 O 0.71022(17) 0.65158(14) 0.02272(13) 0.0562(6) Uani 1 1 d . . .
O4 O 0.76606(16) 0.79570(13) 0.11354(12) 0.0491(6) Uani 1 1 d . . .
O5 O 0.83572(14) 0.87320(11) 0.33333(11) 0.0412(5) Uani 1 1 d . . .
H5 H 0.8695 0.8932 0.3070 0.062 Uiso 1 1 calc R . .
O6 O 0.81659(14) 0.59861(11) 0.38472(11) 0.0405(5) Uani 1 1 d . . .
H6 H 0.8474 0.5649 0.3692 0.061 Uiso 1 1 calc R . .
N1 N 0.93825(17) 0.84568(14) 0.23513(14) 0.0370(6) Uani 1 1 d . . .
N2 N 0.92589(17) 0.56964(14) 0.28761(13) 0.0366(6) Uani 1 1 d . . .
C1 C 0.9075(2) 0.77341(17) 0.23839(16) 0.0340(7) Uani 1 1 d . . .
C2 C 0.9552(2) 0.69768(17) 0.23033(17) 0.0389(7) Uani 1 1 d . . .
C3 C 0.9009(2) 0.63622(16) 0.26505(16) 0.0347(7) Uani 1 1 d . . .
C4 C 0.8184(2) 0.67471(17) 0.28234(16) 0.0338(7) Uani 1 1 d . . .
C5 C 0.8241(2) 0.75183(16) 0.26814(15) 0.0333(7) Uani 1 1 d . . .
C6 C 0.7659(2) 0.81354(16) 0.29347(16) 0.0346(7) Uani 1 1 d . . .
C7 C 0.7084(2) 0.77578(16) 0.34195(15) 0.0337(7) Uani 1 1 d . . .
C8 C 0.7027(2) 0.69769(17) 0.35592(15) 0.0345(7) Uani 1 1 d . . .
C9 C 0.7548(2) 0.63578(16) 0.32560(15) 0.0315(6) Uani 1 1 d . . .
C10 C 0.6638(2) 0.57701(16) 0.29197(16) 0.0333(7) Uani 1 1 d . . .
C11 C 0.6316(2) 0.53689(16) 0.22651(16) 0.0335(7) Uani 1 1 d . . .
C12 C 0.6683(2) 0.54532(16) 0.15972(16) 0.0338(7) Uani 1 1 d . . .
C13 C 0.5763(2) 0.54124(17) 0.09901(16) 0.0357(7) Uani 1 1 d . . .
C14 C 0.5579(2) 0.59113(17) 0.04195(16) 0.0368(7) Uani 1 1 d . . .
C15 C 0.6271(2) 0.65515(18) 0.02598(16) 0.0395(7) Uani 1 1 d . . .
C16 C 0.5662(2) 0.72574(19) 0.01641(16) 0.0395(7) Uani 1 1 d . . .
C17 C 0.5928(2) 0.79809(18) 0.05236(16) 0.0389(7) Uani 1 1 d . . .
C18 C 0.6852(2) 0.81784(17) 0.11047(16) 0.0367(7) Uani 1 1 d . . .
C19 C 0.6537(2) 0.86168(16) 0.16841(17) 0.0357(7) Uani 1 1 d . . .
C20 C 0.6829(2) 0.85494(16) 0.24178(17) 0.0349(7) Uani 1 1 d . . .
C21 C 0.6124(2) 0.87102(16) 0.28284(17) 0.0360(7) Uani 1 1 d . . .
C22 C 0.6270(2) 0.82081(17) 0.34307(16) 0.0374(7) Uani 1 1 d . . .
C23 C 0.5448(2) 0.78907(18) 0.36504(16) 0.0403(7) Uani 1 1 d . . .
C24 C 0.5405(2) 0.70660(18) 0.37997(16) 0.0391(7) Uani 1 1 d . . .
C25 C 0.6156(2) 0.66240(18) 0.37157(15) 0.0362(7) Uani 1 1 d . . .
C26 C 0.5936(2) 0.58693(16) 0.33409(16) 0.0350(7) Uani 1 1 d . . .
C27 C 0.4958(2) 0.55611(17) 0.31168(16) 0.0365(7) Uani 1 1 d . . .
C28 C 0.4628(2) 0.51406(16) 0.24448(17) 0.0370(7) Uani 1 1 d . . .
C29 C 0.5295(2) 0.50722(16) 0.20337(16) 0.0352(7) Uani 1 1 d . . .
C30 C 0.4952(2) 0.51103(16) 0.12605(16) 0.0346(7) Uani 1 1 d . . .
C31 C 0.3988(2) 0.52637(17) 0.09473(17) 0.0395(7) Uani 1 1 d . . .
C32 C 0.3803(2) 0.58063(18) 0.03767(16) 0.0390(7) Uani 1 1 d . . .
C33 C 0.4590(2) 0.61406(18) 0.01402(16) 0.0385(7) Uani 1 1 d . . .
C34 C 0.4643(2) 0.69627(19) -0.00134(15) 0.0393(7) Uani 1 1 d . . .
C35 C 0.3907(2) 0.74180(19) 0.00820(16) 0.0410(8) Uani 1 1 d . . .
C36 C 0.4174(2) 0.81861(18) 0.04238(17) 0.0408(8) Uani 1 1 d . . .
C37 C 0.5171(2) 0.84283(17) 0.06664(17) 0.0391(7) Uani 1 1 d . . .
C38 C 0.5544(2) 0.88325(16) 0.13546(17) 0.0377(7) Uani 1 1 d . . .
C39 C 0.4883(2) 0.90043(16) 0.17560(18) 0.0390(7) Uani 1 1 d . . .
C40 C 0.5188(2) 0.89371(16) 0.25138(17) 0.0388(7) Uani 1 1 d . . .
C41 C 0.4343(2) 0.86251(18) 0.27492(18) 0.0422(8) Uani 1 1 d . . .
C42 C 0.4478(2) 0.80967(19) 0.33027(17) 0.0415(8) Uani 1 1 d . . .
C43 C 0.3812(2) 0.73953(19) 0.32366(17) 0.0418(8) Uani 1 1 d . . .
C44 C 0.4384(2) 0.67599(19) 0.35383(16) 0.0409(8) Uani 1 1 d . . .
C45 C 0.4170(2) 0.60117(18) 0.32215(17) 0.0391(7) Uani 1 1 d . . .
C46 C 0.3347(2) 0.58672(18) 0.25977(18) 0.0418(8) Uani 1 1 d . . .
C47 C 0.3630(2) 0.53168(17) 0.21178(18) 0.0394(7) Uani 1 1 d . . .
C48 C 0.3314(2) 0.53887(17) 0.13896(18) 0.0392(7) Uani 1 1 d . . .
C49 C 0.2730(2) 0.60215(19) 0.10920(18) 0.0425(8) Uani 1 1 d . . .
C50 C 0.3031(2) 0.62800(19) 0.04638(17) 0.0407(7) Uani 1 1 d . . .
C51 C 0.3082(2) 0.7070(2) 0.03234(17) 0.0420(8) Uani 1 1 d . . .
C52 C 0.2825(2) 0.76366(19) 0.07978(18) 0.0422(8) Uani 1 1 d . . .
C53 C 0.3507(2) 0.83322(19) 0.08602(18) 0.0427(8) Uani 1 1 d . . .
C54 C 0.3852(2) 0.87419(17) 0.15074(19) 0.0421(8) Uani 1 1 d . . .
C55 C 0.3528(2) 0.84862(18) 0.21307(18) 0.0411(8) Uani 1 1 d . . .
C56 C 0.2866(2) 0.78209(19) 0.20716(18) 0.0434(8) Uani 1 1 d . . .
C57 C 0.3016(2) 0.72606(19) 0.26358(18) 0.0424(8) Uani 1 1 d . . .
C58 C 0.2776(2) 0.64822(19) 0.23113(18) 0.0432(8) Uani 1 1 d . . .
C59 C 0.2469(2) 0.65534(19) 0.15398(18) 0.0425(8) Uani 1 1 d . . .
C60 C 0.2525(2) 0.73827(19) 0.13895(18) 0.0415(8) Uani 1 1 d . . .
C61 C 1.0101(2) 0.87259(17) 0.19983(18) 0.0396(7) Uani 1 1 d . . .
C62 C 1.0187(2) 0.8367(2) 0.13713(19) 0.0478(8) Uani 1 1 d . . .
H62 H 0.9798 0.7895 0.1193 0.057 Uiso 1 1 calc R . .
C63 C 1.0830(3) 0.8688(2) 0.1009(2) 0.0594(10) Uani 1 1 d . . .
H63 H 1.0882 0.8442 0.0578 0.071 Uiso 1 1 calc R . .
C64 C 1.1399(3) 0.9366(3) 0.1268(3) 0.0710(12) Uani 1 1 d . . .
H64 H 1.1861 0.9580 0.1025 0.085 Uiso 1 1 calc R . .
C65 C 1.1301(3) 0.9734(2) 0.1876(3) 0.0755(13) Uani 1 1 d . . .
H65 H 1.1690 1.0207 0.2050 0.091 Uiso 1 1 calc R . .
C66 C 1.0636(2) 0.9418(2) 0.2243(2) 0.0580(10) Uani 1 1 d . . .
H66 H 1.0555 0.9682 0.2658 0.070 Uiso 1 1 calc R . .
C67 C 1.0047(2) 0.53256(16) 0.27073(17) 0.0366(7) Uani 1 1 d . . .
C68 C 1.0013(3) 0.50991(19) 0.20073(19) 0.0481(8) Uani 1 1 d . . .
H68 H 0.9490 0.5238 0.1623 0.058 Uiso 1 1 calc R . .
C69 C 1.0749(3) 0.46699(19) 0.1876(2) 0.0518(9) Uani 1 1 d . . .
H69 H 1.0731 0.4518 0.1398 0.062 Uiso 1 1 calc R . .
C70 C 1.1491(3) 0.44643(19) 0.2418(2) 0.0560(10) Uani 1 1 d . . .
H70 H 1.1986 0.4162 0.2321 0.067 Uiso 1 1 calc R . .
C71 C 1.1532(3) 0.4691(2) 0.3111(2) 0.0586(10) Uani 1 1 d . . .
H71 H 1.2064 0.4556 0.3490 0.070 Uiso 1 1 calc R . .
C72 C 1.0807(2) 0.51111(18) 0.32530(18) 0.0431(8) Uani 1 1 d . . .
H72 H 1.0830 0.5255 0.3733 0.052 Uiso 1 1 calc R . .
N3 N 0.71218(18) 0.05088(14) 0.09426(13) 0.0374(6) Uani 1 1 d . . .
N4 N 0.87724(18) 0.31023(15) 0.10880(13) 0.0401(6) Uani 1 1 d . . .
O7 O 0.8963(2) 0.13830(15) 0.06254(16) 0.0810(9) Uani 1 1 d . . .
O8 O 0.99578(15) 0.27152(14) 0.24708(12) 0.0496(6) Uani 1 1 d . . .
O9 O 1.06625(16) 0.12131(13) 0.30305(13) 0.0538(6) Uani 1 1 d . . .
O10 O 0.86137(15) 0.04417(13) 0.24303(11) 0.0432(5) Uani 1 1 d . . .
O11 O 0.56586(14) 0.10625(13) 0.14593(11) 0.0461(5) Uani 1 1 d . . .
H11 H 0.5846 0.0662 0.1293 0.069 Uiso 1 1 calc R . .
O12 O 0.71870(16) 0.36784(12) 0.14919(11) 0.0460(5) Uani 1 1 d . . .
H12 H 0.7683 0.3803 0.1338 0.069 Uiso 1 1 calc R . .
C73 C 0.7624(2) 0.11464(17) 0.12110(15) 0.0349(7) Uani 1 1 d . . .
C74 C 0.8462(2) 0.16147(18) 0.09883(16) 0.0415(8) Uani 1 1 d . . .
C75 C 0.8437(2) 0.24401(18) 0.12617(15) 0.0374(7) Uani 1 1 d . . .
C76 C 0.7749(2) 0.24034(16) 0.17283(15) 0.0330(7) Uani 1 1 d . . .
C77 C 0.7311(2) 0.16588(16) 0.17069(15) 0.0320(6) Uani 1 1 d . . .
C78 C 0.6450(2) 0.14259(17) 0.20125(16) 0.0357(7) Uani 1 1 d . . .
C79 C 0.6101(2) 0.21563(18) 0.22983(16) 0.0377(7) Uani 1 1 d . . .
C80 C 0.6524(2) 0.28945(17) 0.23056(16) 0.0371(7) Uani 1 1 d . . .
C81 C 0.7437(2) 0.31175(16) 0.20421(16) 0.0372(7) Uani 1 1 d . . .
C82 C 0.8099(2) 0.35649(16) 0.27264(16) 0.0362(7) Uani 1 1 d . . .
C83 C 0.9080(2) 0.35574(16) 0.30976(16) 0.0357(7) Uani 1 1 d . . .
C84 C 0.9851(2) 0.30118(17) 0.30089(17) 0.0369(7) Uani 1 1 d . . .
C85 C 1.0404(2) 0.28474(18) 0.37688(17) 0.0390(7) Uani 1 1 d . . .
C86 C 1.0642(2) 0.21223(18) 0.40162(17) 0.0385(7) Uani 1 1 d . . .
C87 C 1.0453(2) 0.13585(18) 0.35790(18) 0.0409(7) Uani 1 1 d . . .
C88 C 0.9892(2) 0.08325(17) 0.39911(17) 0.0379(7) Uani 1 1 d . . .
C89 C 0.9004(2) 0.04141(16) 0.37328(16) 0.0366(7) Uani 1 1 d . . .
C90 C 0.8347(2) 0.04187(15) 0.29655(16) 0.0337(7) Uani 1 1 d . . .
C91 C 0.7313(2) 0.04739(16) 0.30582(16) 0.0336(7) Uani 1 1 d . . .
C92 C 0.6578(2) 0.09165(16) 0.26954(16) 0.0345(7) Uani 1 1 d . . .
C93 C 0.5868(2) 0.11699(18) 0.30641(17) 0.0392(7) Uani 1 1 d . . .
C94 C 0.5606(2) 0.19398(19) 0.28392(17) 0.0408(8) Uani 1 1 d . . .
C95 C 0.5451(2) 0.2492(2) 0.33244(19) 0.0451(8) Uani 1 1 d . . .
C96 C 0.5899(2) 0.32828(19) 0.33352(19) 0.0446(8) Uani 1 1 d . . .
C97 C 0.6473(2) 0.34543(17) 0.28545(17) 0.0405(8) Uani 1 1 d . . .
C98 C 0.7420(2) 0.38762(16) 0.30929(17) 0.0367(7) Uani 1 1 d . . .
C99 C 0.7724(2) 0.41795(17) 0.37927(18) 0.0421(8) Uani 1 1 d . . .
C100 C 0.8746(2) 0.41796(16) 0.41738(17) 0.0404(7) Uani 1 1 d . . .
C101 C 0.9383(2) 0.38550(16) 0.38327(17) 0.0375(7) Uani 1 1 d . . .
C102 C 1.0158(2) 0.34162(18) 0.42415(17) 0.0407(7) Uani 1 1 d . . .
C103 C 1.0212(2) 0.32743(18) 0.49500(17) 0.0417(8) Uani 1 1 d . . .
C104 C 1.0430(2) 0.24992(19) 0.52035(17) 0.0440(8) Uani 1 1 d . . .
C105 C 1.0591(2) 0.19330(19) 0.47306(18) 0.0420(8) Uani 1 1 d . . .
C106 C 1.0139(2) 0.11500(18) 0.47200(17) 0.0416(8) Uani 1 1 d . . .
C107 C 0.9555(2) 0.09633(19) 0.51830(17) 0.0438(8) Uani 1 1 d . . .
C108 C 0.8643(3) 0.04884(18) 0.49161(17) 0.0443(8) Uani 1 1 d . . .
C109 C 0.8361(2) 0.02639(16) 0.41911(17) 0.0390(7) Uani 1 1 d . . .
C110 C 0.7355(2) 0.02828(16) 0.37952(16) 0.0372(7) Uani 1 1 d . . .
C111 C 0.6657(2) 0.04934(17) 0.41371(18) 0.0415(8) Uani 1 1 d . . .
C112 C 0.5896(2) 0.09644(18) 0.37598(18) 0.0439(8) Uani 1 1 d . . .
C113 C 0.5715(2) 0.1531(2) 0.42672(19) 0.0483(9) Uani 1 1 d . . .
C114 C 0.5520(2) 0.2281(2) 0.4054(2) 0.0516(9) Uani 1 1 d . . .
C115 C 0.6002(2) 0.2960(2) 0.4520(2) 0.0500(9) Uani 1 1 d . . .
C116 C 0.6240(2) 0.35636(19) 0.40706(18) 0.0449(8) Uani 1 1 d . . .
C117 C 0.7124(3) 0.40216(18) 0.42919(18) 0.0457(8) Uani 1 1 d . . .
C118 C 0.7789(2) 0.39054(18) 0.49863(17) 0.0451(8) Uani 1 1 d . . .
C119 C 0.8791(2) 0.40213(17) 0.49139(17) 0.0426(8) Uani 1 1 d . . .
C120 C 0.9509(2) 0.35670(18) 0.52887(17) 0.0439(8) Uani 1 1 d . . .
C121 C 0.9263(3) 0.29682(19) 0.57506(17) 0.0465(8) Uani 1 1 d . . .
C122 C 0.9827(2) 0.23024(19) 0.56920(16) 0.0445(8) Uani 1 1 d . . .
C123 C 0.9389(3) 0.15456(19) 0.56851(16) 0.0453(8) Uani 1 1 d . . .
C124 C 0.8390(3) 0.14138(19) 0.57354(16) 0.0476(8) Uani 1 1 d . . .
C125 C 0.7928(3) 0.07571(18) 0.52660(17) 0.0467(8) Uani 1 1 d . . .
C126 C 0.6948(3) 0.07546(19) 0.48796(18) 0.0476(8) Uani 1 1 d . . .
C127 C 0.6381(3) 0.1409(2) 0.49602(19) 0.0493(9) Uani 1 1 d . . .
C128 C 0.6827(3) 0.2043(2) 0.54120(18) 0.0523(9) Uani 1 1 d . . .
C129 C 0.6640(3) 0.2840(2) 0.51828(19) 0.0516(9) Uani 1 1 d . . .
C130 C 0.7542(3) 0.3328(2) 0.54236(18) 0.0490(9) Uani 1 1 d . . .
C131 C 0.8304(3) 0.2847(2) 0.58089(16) 0.0498(9) Uani 1 1 d . . .
C132 C 0.7847(3) 0.2053(2) 0.58004(17) 0.0496(9) Uani 1 1 d . . .
C133 C 0.7360(2) -0.00049(16) 0.04357(16) 0.0366(7) Uani 1 1 d . . .
C134 C 0.8285(2) -0.02755(18) 0.05150(18) 0.0454(8) Uani 1 1 d . . .
H134 H 0.8815 -0.0096 0.0909 0.055 Uiso 1 1 calc R . .
C135 C 0.8430(3) -0.0807(2) 0.00165(19) 0.0513(9) Uani 1 1 d . . .
H135 H 0.9062 -0.0997 0.0071 0.062 Uiso 1 1 calc R . .
C136 C 0.7666(3) -0.10673(19) -0.05610(19) 0.0518(9) Uani 1 1 d . . .
H136 H 0.7778 -0.1429 -0.0904 0.062 Uiso 1 1 calc R . .
C137 C 0.6739(3) -0.08017(18) -0.06399(17) 0.0456(8) Uani 1 1 d . . .
H137 H 0.6213 -0.0977 -0.1038 0.055 Uiso 1 1 calc R . .
C138 C 0.6584(2) -0.02791(17) -0.01353(17) 0.0392(7) Uani 1 1 d . . .
H138 H 0.5945 -0.0107 -0.0179 0.047 Uiso 1 1 calc R . .
C139 C 0.9459(2) 0.32088(18) 0.06729(17) 0.0403(7) Uani 1 1 d . . .
C140 C 1.0276(2) 0.2782(2) 0.0730(2) 0.0541(9) Uani 1 1 d . . .
H140 H 1.0397 0.2368 0.1055 0.065 Uiso 1 1 calc R . .
C141 C 1.0917(3) 0.2970(2) 0.0305(2) 0.0610(10) Uani 1 1 d . . .
H141 H 1.1486 0.2687 0.0349 0.073 Uiso 1 1 calc R . .
C142 C 1.0746(3) 0.3550(2) -0.0173(2) 0.0632(10) Uani 1 1 d . . .
H142 H 1.1177 0.3655 -0.0473 0.076 Uiso 1 1 calc R . .
C143 C 0.9949(3) 0.3985(2) -0.0223(2) 0.0612(10) Uani 1 1 d . . .
H143 H 0.9823 0.4386 -0.0561 0.073 Uiso 1 1 calc R . .
C144 C 0.9328(2) 0.3836(2) 0.02244(18) 0.0492(8) Uani 1 1 d . . .
H144 H 0.8812 0.4166 0.0221 0.059 Uiso 1 1 calc R . .
C145 C 0.3045(3) 0.2684(2) 0.2050(2) 0.0674(11) Uani 1 1 d . . .
S1 S 0.36759(11) 0.31216(9) 0.16557(9) 0.1067(5) Uani 1 1 d . . .
S2 S 0.23286(13) 0.22217(11) 0.24402(10) 0.1234(6) Uani 1 1 d . . .
C146 C 0.3197(3) 0.0853(3) 0.4026(3) 0.0796(13) Uani 1 1 d . . .
S3 S 0.33278(13) 0.02638(11) 0.34620(10) 0.1244(6) Uani 1 1 d . . .
S4 S 0.30782(11) 0.14019(11) 0.46070(9) 0.1148(5) Uani 1 1 d . . .
C147 C 0.4055(8) 0.4123(9) 0.4498(9) 0.106(6) Uani 0.40 1 d PDU A 1
S5 S 0.4563(4) 0.4831(3) 0.4886(3) 0.1239(19) Uani 0.40 1 d PDU . 1
S6 S 0.3450(6) 0.3380(4) 0.4105(6) 0.215(4) Uani 0.40 1 d PDU A 1
C149 C 0.3478(15) 0.3994(14) 0.4434(9) 0.201(8) Uani 0.60 1 d PDU B 2
C150 C 0.3769(5) 0.3766(5) 0.3709(4) 0.0550(19) Uani 0.60 1 d PDU B 2
O13 O 0.2675(3) 0.4015(4) 0.4808(2) 0.0903(17) Uani 0.60 1 d PDU B 2
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'
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
C6 O5 H5 109.5 .
C9 O6 H6 109.5 .
C1 N1 C61 125.2(3) .
C3 N2 C67 123.0(2) .
N1 C1 C5 121.3(3) .
N1 C1 C2 131.1(3) .
C5 C1 C2 106.3(2) .
O1 C2 C3 126.3(3) .
O1 C2 C1 128.1(3) .
C3 C2 C1 104.7(2) .
N2 C3 C4 123.1(3) .
N2 C3 C2 129.6(3) .
C4 C3 C2 106.3(2) .
C5 C4 C3 110.4(2) .
C5 C4 C9 125.9(3) .
C3 C4 C9 122.2(2) .
C4 C5 C1 111.8(2) .
C4 C5 C6 125.1(3) .
C1 C5 C6 121.9(2) .
O5 C6 C7 109.1(2) .
O5 C6 C5 107.4(2) .
C7 C6 C5 109.0(2) .
O5 C6 C20 107.7(2) .
C7 C6 C20 100.1(2) .
C5 C6 C20 122.9(2) .
C8 C7 C22 119.4(3) .
C8 C7 C6 125.4(3) .
C22 C7 C6 109.2(2) .
C7 C8 C25 119.5(3) .
C7 C8 C9 125.0(3) .
C25 C8 C9 109.8(2) .
O6 C9 C4 108.8(2) .
O6 C9 C8 107.8(2) .
C4 C9 C8 109.3(2) .
O6 C9 C10 107.9(2) .
C4 C9 C10 122.8(2) .
C8 C9 C10 99.1(2) .
C11 C10 C26 118.4(3) .
C11 C10 C9 133.4(2) .
C26 C10 C9 106.0(2) .
C10 C11 C29 118.5(3) .
C10 C11 C12 129.7(3) .
C29 C11 C12 106.6(3) .
O2 C12 C13 127.0(3) .
O2 C12 C11 127.8(3) .
C13 C12 C11 104.9(2) .
C14 C13 C30 118.9(3) .
C14 C13 C12 125.8(3) .
C30 C13 C12 107.9(3) .
C13 C14 C33 119.0(3) .
C13 C14 C15 127.1(3) .
C33 C14 C15 107.2(3) .
O3 C15 C14 128.4(3) .
O3 C15 C16 128.5(3) .
C14 C15 C16 103.1(2) .
C17 C16 C34 118.7(3) .
C17 C16 C15 126.3(3) .
C34 C16 C15 107.0(3) .
C16 C17 C37 118.9(3) .
C16 C17 C18 125.2(3) .
C37 C17 C18 107.9(3) .
O4 C18 C17 126.7(3) .
O4 C18 C19 127.0(3) .
C17 C18 C19 105.8(2) .
C20 C19 C38 119.2(3) .
C20 C19 C18 129.3(3) .
C38 C19 C18 105.6(3) .
C19 C20 C21 117.9(3) .
C19 C20 C6 134.4(3) .
C21 C20 C6 105.7(2) .
C40 C21 C22 119.8(3) .
C40 C21 C20 122.7(3) .
C22 C21 C20 108.9(2) .
C23 C22 C7 121.8(3) .
C23 C22 C21 119.4(3) .
C7 C22 C21 107.8(2) .
C22 C23 C42 120.4(3) .
C22 C23 C24 117.6(3) .
C42 C23 C24 108.9(3) .
C25 C24 C23 119.4(3) .
C25 C24 C44 120.1(3) .
C23 C24 C44 107.2(3) .
C24 C25 C8 121.7(3) .
C24 C25 C26 120.6(3) .
C8 C25 C26 107.2(2) .
C27 C26 C25 119.2(3) .
C27 C26 C10 122.3(3) .
C25 C26 C10 109.3(2) .
C26 C27 C28 119.3(3) .
C26 C27 C45 120.4(3) .
C28 C27 C45 108.5(3) .
C29 C28 C27 118.1(3) .
C29 C28 C47 120.5(3) .
C27 C28 C47 108.6(3) .
C28 C29 C11 123.4(3) .
C28 C29 C30 119.0(3) .
C11 C29 C30 109.7(2) .
C31 C30 C13 122.3(3) .
C31 C30 C29 120.1(3) .
C13 C30 C29 108.4(2) .
C30 C31 C32 118.6(3) .
C30 C31 C48 120.2(3) .
C32 C31 C48 108.1(3) .
C33 C32 C31 119.3(3) .
C33 C32 C50 120.1(3) .
C31 C32 C50 108.4(3) .
C32 C33 C34 120.2(3) .
C32 C33 C14 121.4(3) .
C34 C33 C14 108.6(3) .
C35 C34 C16 121.9(3) .
C35 C34 C33 119.4(3) .
C16 C34 C33 108.6(3) .
C34 C35 C36 119.2(3) .
C34 C35 C51 120.5(3) .
C36 C35 C51 107.7(3) .
C37 C36 C35 118.1(3) .
C37 C36 C53 120.1(3) .
C35 C36 C53 108.9(3) .
C36 C37 C17 122.5(3) .
C36 C37 C38 120.2(3) .
C17 C37 C38 108.7(3) .
C39 C38 C37 119.0(3) .
C39 C38 C19 122.4(3) .
C37 C38 C19 109.9(3) .
C38 C39 C40 118.3(3) .
C38 C39 C54 120.5(3) .
C40 C39 C54 109.1(3) .
C21 C40 C39 119.6(3) .
C21 C40 C41 120.7(3) .
C39 C40 C41 107.7(3) .
C42 C41 C55 119.9(3) .
C42 C41 C40 119.3(3) .
C55 C41 C40 108.1(3) .
C41 C42 C23 120.1(3) .
C41 C42 C43 119.6(3) .
C23 C42 C43 107.7(3) .
C57 C43 C44 120.3(3) .
C57 C43 C42 120.5(3) .
C44 C43 C42 108.0(3) .
C45 C44 C43 120.3(3) .
C45 C44 C24 119.5(3) .
C43 C44 C24 108.1(3) .
C44 C45 C27 120.0(3) .
C44 C45 C46 119.7(3) .
C27 C45 C46 107.4(3) .
C58 C46 C45 120.1(3) .
C58 C46 C47 119.5(3) .
C45 C46 C47 108.0(3) .
C48 C47 C28 120.6(3) .
C48 C47 C46 120.0(3) .
C28 C47 C46 107.4(3) .
C47 C48 C49 120.8(3) .
C47 C48 C31 119.4(3) .
C49 C48 C31 107.5(3) .
C59 C49 C48 119.8(3) .
C59 C49 C50 120.6(3) .
C48 C49 C50 108.2(3) .
C51 C50 C32 119.9(3) .
C51 C50 C49 119.6(3) .
C32 C50 C49 107.7(3) .
C50 C51 C52 120.2(3) .
C50 C51 C35 119.8(3) .
C52 C51 C35 108.0(3) .
C60 C52 C51 119.7(3) .
C60 C52 C53 119.8(3) .
C51 C52 C53 107.9(3) .
C54 C53 C36 120.0(3) .
C54 C53 C52 120.3(3) .
C36 C53 C52 107.4(3) .
C53 C54 C39 120.0(3) .
C53 C54 C55 120.2(3) .
C39 C54 C55 106.9(3) .
C56 C55 C41 120.8(3) .
C56 C55 C54 119.6(3) .
C41 C55 C54 108.2(3) .
C55 C56 C57 119.6(3) .
C55 C56 C60 119.6(3) .
C57 C56 C60 107.9(3) .
C43 C57 C58 119.7(3) .
C43 C57 C56 119.6(3) .
C58 C57 C56 108.3(3) .
C46 C58 C57 119.8(3) .
C46 C58 C59 119.3(3) .
C57 C58 C59 108.3(3) .
C49 C59 C60 119.4(3) .
C49 C59 C58 120.6(3) .
C60 C59 C58 107.8(3) .
C52 C60 C59 120.4(3) .
C52 C60 C56 120.3(3) .
C59 C60 C56 107.8(3) .
C66 C61 C62 119.9(3) .
C66 C61 N1 117.4(3) .
C62 C61 N1 122.2(3) .
C63 C62 C61 120.4(4) .
C63 C62 H62 119.8 .
C61 C62 H62 119.8 .
C62 C63 C64 119.9(4) .
C62 C63 H63 120.0 .
C64 C63 H63 120.0 .
C65 C64 C63 120.0(4) .
C65 C64 H64 120.0 .
C63 C64 H64 120.0 .
C64 C65 C66 120.5(4) .
C64 C65 H65 119.8 .
C66 C65 H65 119.8 .
C61 C66 C65 119.2(4) .
C61 C66 H66 120.4 .
C65 C66 H66 120.4 .
C72 C67 C68 119.2(3) .
C72 C67 N2 119.2(3) .
C68 C67 N2 121.3(3) .
C69 C68 C67 119.3(3) .
C69 C68 H68 120.3 .
C67 C68 H68 120.3 .
C70 C69 C68 120.8(3) .
C70 C69 H69 119.6 .
C68 C69 H69 119.6 .
C69 C70 C71 120.2(3) .
C69 C70 H70 119.9 .
C71 C70 H70 119.9 .
C72 C71 C70 120.0(4) .
C72 C71 H71 120.0 .
C70 C71 H71 120.0 .
C71 C72 C67 120.6(3) .
C71 C72 H72 119.7 .
C67 C72 H72 119.7 .
C73 N3 C133 125.4(3) .
C75 N4 C139 125.3(3) .
C78 O11 H11 109.5 .
C81 O12 H12 109.5 .
N3 C73 C77 122.2(3) .
N3 C73 C74 130.4(3) .
C77 C73 C74 106.1(2) .
O7 C74 C75 128.1(3) .
O7 C74 C73 126.9(3) .
C75 C74 C73 104.7(2) .
N4 C75 C76 120.4(3) .
N4 C75 C74 132.1(3) .
C76 C75 C74 106.7(2) .
C77 C76 C75 110.0(3) .
C77 C76 C81 125.6(3) .
C75 C76 C81 123.2(2) .
C76 C77 C73 111.2(2) .
C76 C77 C78 125.2(3) .
C73 C77 C78 122.3(2) .
O11 C78 C77 109.3(2) .
O11 C78 C79 108.7(2) .
C77 C78 C79 109.2(2) .
O11 C78 C92 108.5(2) .
C77 C78 C92 121.3(2) .
C79 C78 C92 98.9(2) .
C80 C79 C94 119.6(3) .
C80 C79 C78 125.4(3) .
C94 C79 C78 109.2(3) .
C79 C80 C97 119.8(3) .
C79 C80 C81 125.1(3) .
C97 C80 C81 108.9(3) .
O12 C81 C76 108.6(2) .
O12 C81 C80 108.4(2) .
C76 C81 C80 109.4(2) .
O12 C81 C82 107.7(2) .
C76 C81 C82 122.1(2) .
C80 C81 C82 99.8(2) .
C83 C82 C98 118.2(3) .
C83 C82 C81 134.2(3) .
C98 C82 C81 105.5(2) .
C82 C83 C101 118.9(3) .
C82 C83 C84 129.9(3) .
C101 C83 C84 106.4(2) .
O8 C84 C85 126.5(3) .
O8 C84 C83 128.8(3) .
C85 C84 C83 104.4(2) .
C86 C85 C102 119.2(3) .
C86 C85 C84 125.1(3) .
C102 C85 C84 107.9(3) .
C85 C86 C105 119.0(3) .
C85 C86 C87 126.4(3) .
C105 C86 C87 107.0(3) .
O9 C87 C86 128.7(3) .
O9 C87 C88 128.5(3) .
C86 C87 C88 102.7(3) .
C89 C88 C106 118.7(3) .
C89 C88 C87 127.5(3) .
C106 C88 C87 106.9(3) .
C88 C89 C109 119.9(3) .
C88 C89 C90 126.3(3) .
C109 C89 C90 106.8(3) .
O10 C90 C91 128.6(3) .
O10 C90 C89 126.7(3) .
C91 C90 C89 104.5(2) .
C92 C91 C110 119.0(3) .
C92 C91 C90 129.3(3) .
C110 C91 C90 106.5(2) .
C91 C92 C93 118.5(3) .
C91 C92 C78 133.5(3) .
C93 C92 C78 105.8(2) .
C112 C93 C94 119.2(3) .
C112 C93 C92 122.1(3) .
C94 C93 C92 109.0(3) .
C95 C94 C79 121.5(3) .
C95 C94 C93 120.5(3) .
C79 C94 C93 107.8(3) .
C94 C95 C114 119.6(3) .
C94 C95 C96 118.8(3) .
C114 C95 C96 108.0(3) .
C97 C96 C116 120.0(3) .
C97 C96 C95 118.2(3) .
C116 C96 C95 108.2(3) .
C96 C97 C98 120.5(3) .
C96 C97 C80 121.3(3) .
C98 C97 C80 107.8(3) .
C99 C98 C97 119.1(3) .
C99 C98 C82 122.4(3) .
C97 C98 C82 109.8(3) .
C98 C99 C100 119.2(3) .
C98 C99 C117 120.7(3) .
C100 C99 C117 108.5(3) .
C101 C100 C99 118.1(3) .
C101 C100 C119 120.8(3) .
C99 C100 C119 108.0(3) .
C100 C101 C102 119.0(3) .
C100 C101 C83 123.0(3) .
C102 C101 C83 110.2(3) .
C103 C102 C101 120.1(3) .
C103 C102 C85 122.4(3) .
C101 C102 C85 108.6(3) .
C102 C103 C120 120.6(3) .
C102 C103 C104 118.2(3) .
C120 C103 C104 108.9(3) .
C105 C104 C103 119.1(3) .
C105 C104 C122 120.6(3) .
C103 C104 C122 107.5(3) .
C104 C105 C106 119.5(3) .
C104 C105 C86 121.5(3) .
C106 C105 C86 109.1(3) .
C107 C106 C105 119.9(3) .
C107 C106 C88 121.7(3) .
C105 C106 C88 108.5(3) .
C106 C107 C108 118.9(3) .
C106 C107 C123 121.2(3) .
C108 C107 C123 107.5(3) .
C109 C108 C107 118.5(3) .
C109 C108 C125 120.3(3) .
C107 C108 C125 108.2(3) .
C108 C109 C110 120.1(3) .
C108 C109 C89 121.7(3) .
C110 C109 C89 110.2(3) .
C111 C110 C109 119.9(3) .
C111 C110 C91 122.7(3) .
C109 C110 C91 109.6(2) .
C110 C111 C112 118.1(3) .
C110 C111 C126 120.3(3) .
C112 C111 C126 108.6(3) .
C93 C112 C111 119.5(3) .
C93 C112 C113 120.6(3) .
C111 C112 C113 108.0(3) .
C114 C113 C112 119.4(3) .
C114 C113 C127 120.0(3) .
C112 C113 C127 107.8(3) .
C113 C114 C95 120.5(3) .
C113 C114 C115 120.0(3) .
C95 C114 C115 107.6(3) .
C129 C115 C116 120.6(3) .
C129 C115 C114 119.8(3) .
C116 C115 C114 107.6(3) .
C117 C116 C115 119.6(3) .
C117 C116 C96 119.7(3) .
C115 C116 C96 108.5(3) .
C116 C117 C99 119.7(3) .
C116 C117 C118 120.0(3) .
C99 C117 C118 107.5(3) .
C130 C118 C119 120.3(3) .
C130 C118 C117 119.9(3) .
C119 C118 C117 107.8(3) .
C120 C119 C100 119.3(3) .
C120 C119 C118 120.1(3) .
C100 C119 C118 108.1(3) .
C119 C120 C103 120.0(3) .
C119 C120 C121 120.1(3) .
C103 C120 C121 108.0(3) .
C131 C121 C120 119.8(3) .
C131 C121 C122 120.0(3) .
C120 C121 C122 107.8(3) .
C123 C122 C104 120.2(3) .
C123 C122 C121 119.4(3) .
C104 C122 C121 107.9(3) .
C122 C123 C124 121.0(3) .
C122 C123 C107 118.6(3) .
C124 C123 C107 108.1(3) .
C132 C124 C123 119.9(3) .
C132 C124 C125 119.5(3) .
C123 C124 C125 108.2(3) .
C126 C125 C124 120.4(3) .
C126 C125 C108 119.0(3) .
C124 C125 C108 107.9(3) .
C125 C126 C111 120.2(3) .
C125 C126 C127 119.9(3) .
C111 C126 C127 107.8(3) .
C128 C127 C126 119.7(3) .
C128 C127 C113 120.7(3) .
C126 C127 C113 107.8(3) .
C127 C128 C132 120.4(3) .
C127 C128 C129 119.6(3) .
C132 C128 C129 107.5(3) .
C115 C129 C130 120.0(3) .
C115 C129 C128 119.9(3) .
C130 C129 C128 108.3(3) .
C118 C130 C129 119.9(3) .
C118 C130 C131 119.0(3) .
C129 C130 C131 108.5(3) .
C121 C131 C130 120.6(3) .
C121 C131 C132 120.4(3) .
C130 C131 C132 107.1(3) .
C124 C132 C128 120.0(3) .
C124 C132 C131 119.3(3) .
C128 C132 C131 108.7(3) .
C134 C133 C138 120.1(3) .
C134 C133 N3 123.6(3) .
C138 C133 N3 116.1(3) .
C135 C134 C133 119.3(3) .
C135 C134 H134 120.3 .
C133 C134 H134 120.3 .
C134 C135 C136 120.8(3) .
C134 C135 H135 119.6 .
C136 C135 H135 119.6 .
C135 C136 C137 120.1(3) .
C135 C136 H136 120.0 .
C137 C136 H136 120.0 .
C138 C137 C136 119.5(3) .
C138 C137 H137 120.3 .
C136 C137 H137 120.3 .
C137 C138 C133 120.2(3) .
C137 C138 H138 119.9 .
C133 C138 H138 119.9 .
C144 C139 C140 119.3(3) .
C144 C139 N4 115.3(3) .
C140 C139 N4 125.1(3) .
C139 C140 C141 119.1(3) .
C139 C140 H140 120.5 .
C141 C140 H140 120.5 .
C142 C141 C140 121.3(3) .
C142 C141 H141 119.4 .
C140 C141 H141 119.4 .
C141 C142 C143 120.0(3) .
C141 C142 H142 120.0 .
C143 C142 H142 120.0 .
C142 C143 C144 119.8(3) .
C142 C143 H143 120.1 .
C144 C143 H143 120.1 .
C139 C144 C143 120.2(3) .
C139 C144 H144 119.9 .
C143 C144 H144 119.9 .
S1 C145 S2 177.3(3) .
S4 C146 S3 177.2(4) .
S5 C147 S6 176.0(11) .
S5 S5 C147 140.5(8) 2_666
O13 C149 C150 146.5(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.204(3) .
O2 C12 1.215(3) .
O3 C15 1.192(3) .
O4 C18 1.212(3) .
O5 C6 1.431(3) .
O5 H5 0.8400 .
O6 C9 1.436(3) .
O6 H6 0.8400 .
N1 C1 1.287(4) .
N1 C61 1.411(4) .
N2 C3 1.266(4) .
N2 C67 1.419(4) .
C1 C5 1.459(4) .
C1 C2 1.523(4) .
C2 C3 1.518(4) .
C3 C4 1.480(4) .
C4 C5 1.351(4) .
C4 C9 1.501(4) .
C5 C6 1.528(4) .
C6 C7 1.508(4) .
C6 C20 1.552(4) .
C7 C8 1.366(4) .
C7 C22 1.429(4) .
C8 C25 1.430(4) .
C8 C9 1.519(4) .
C9 C10 1.563(4) .
C10 C11 1.385(4) .
C10 C26 1.448(4) .
C11 C29 1.442(4) .
C11 C12 1.513(4) .
C12 C13 1.507(4) .
C13 C14 1.388(4) .
C13 C30 1.437(4) .
C14 C33 1.443(4) .
C14 C15 1.500(4) .
C15 C16 1.516(4) .
C16 C17 1.389(4) .
C16 C34 1.438(4) .
C17 C37 1.433(4) .
C17 C18 1.500(4) .
C18 C19 1.513(4) .
C19 C20 1.382(4) .
C19 C38 1.456(4) .
C20 C21 1.457(4) .
C21 C40 1.388(4) .
C21 C22 1.438(4) .
C22 C23 1.406(4) .
C23 C42 1.431(4) .
C23 C24 1.443(4) .
C24 C25 1.382(4) .
C24 C44 1.452(4) .
C25 C26 1.445(4) .
C26 C27 1.393(4) .
C27 C28 1.428(4) .
C27 C45 1.448(4) .
C28 C29 1.385(4) .
C28 C47 1.441(4) .
C29 C30 1.454(4) .
C30 C31 1.383(4) .
C31 C32 1.437(4) .
C31 C48 1.453(4) .
C32 C33 1.391(4) .
C32 C50 1.441(4) .
C33 C34 1.441(4) .
C34 C35 1.385(4) .
C35 C36 1.442(5) .
C35 C51 1.450(4) .
C36 C37 1.390(4) .
C36 C53 1.443(4) .
C37 C38 1.446(4) .
C38 C39 1.397(4) .
C39 C40 1.428(4) .
C39 C54 1.442(4) .
C40 C41 1.447(4) .
C41 C42 1.395(4) .
C41 C55 1.434(5) .
C42 C43 1.450(4) .
C43 C57 1.397(5) .
C43 C44 1.439(4) .
C44 C45 1.389(4) .
C45 C46 1.448(5) .
C46 C58 1.403(4) .
C46 C47 1.456(4) .
C47 C48 1.375(4) .
C48 C49 1.442(4) .
C49 C59 1.377(4) .
C49 C50 1.449(4) .
C50 C51 1.382(4) .
C51 C52 1.449(4) .
C52 C60 1.382(4) .
C52 C53 1.456(4) .
C53 C54 1.382(5) .
C54 C55 1.455(4) .
C55 C56 1.401(4) .
C56 C57 1.447(4) .
C56 C60 1.460(5) .
C57 C58 1.443(5) .
C58 C59 1.454(5) .
C59 C60 1.451(4) .
C61 C66 1.366(5) .
C61 C62 1.388(5) .
C62 C63 1.368(5) .
C62 H62 0.9500 .
C63 C64 1.371(6) .
C63 H63 0.9500 .
C64 C65 1.368(6) .
C64 H64 0.9500 .
C65 C66 1.395(5) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C72 1.373(4) .
C67 C68 1.391(4) .
C68 C69 1.381(5) .
C68 H68 0.9500 .
C69 C70 1.349(5) .
C69 H69 0.9500 .
C70 C71 1.375(5) .
C70 H70 0.9500 .
C71 C72 1.368(5) .
C71 H71 0.9500 .
C72 H72 0.9500 .
N3 C73 1.282(4) .
N3 C133 1.424(4) .
N4 C75 1.277(4) .
N4 C139 1.407(4) .
O7 C74 1.195(4) .
O8 C84 1.199(4) .
O9 C87 1.198(4) .
O10 C90 1.188(3) .
O11 C78 1.430(3) .
O11 H11 0.8400 .
O12 C81 1.436(3) .
O12 H12 0.8400 .
C73 C77 1.458(4) .
C73 C74 1.531(4) .
C74 C75 1.505(4) .
C75 C76 1.480(4) .
C76 C77 1.369(4) .
C76 C81 1.497(4) .
C77 C78 1.508(4) .
C78 C79 1.520(4) .
C78 C92 1.572(4) .
C79 C80 1.354(4) .
C79 C94 1.435(4) .
C80 C97 1.437(4) .
C80 C81 1.523(4) .
C81 C82 1.564(4) .
C82 C83 1.385(4) .
C82 C98 1.450(4) .
C83 C101 1.450(4) .
C83 C84 1.519(4) .
C84 C85 1.519(4) .
C85 C86 1.368(4) .
C85 C102 1.443(4) .
C86 C105 1.442(4) .
C86 C87 1.515(4) .
C87 C88 1.517(4) .
C88 C89 1.366(4) .
C88 C106 1.451(4) .
C89 C109 1.432(4) .
C89 C90 1.537(4) .
C90 C91 1.518(4) .
C91 C92 1.376(4) .
C91 C110 1.454(4) .
C92 C93 1.451(4) .
C93 C112 1.387(4) .
C93 C94 1.436(4) .
C94 C95 1.389(4) .
C95 C114 1.443(5) .
C95 C96 1.447(5) .
C96 C97 1.399(4) .
C96 C116 1.444(5) .
C97 C98 1.431(4) .
C98 C99 1.392(4) .
C99 C100 1.440(4) .
C99 C117 1.450(5) .
C100 C101 1.380(4) .
C100 C119 1.447(4) .
C101 C102 1.440(4) .
C102 C103 1.379(4) .
C103 C120 1.430(4) .
C103 C104 1.446(4) .
C104 C105 1.391(4) .
C104 C122 1.449(5) .
C105 C106 1.437(4) .
C106 C107 1.387(4) .
C107 C108 1.439(5) .
C107 C123 1.452(4) .
C108 C109 1.397(4) .
C108 C125 1.443(4) .
C109 C110 1.431(4) .
C110 C111 1.380(4) .
C111 C112 1.438(5) .
C111 C126 1.444(5) .
C112 C113 1.450(5) .
C113 C114 1.377(5) .
C113 C127 1.455(5) .
C114 C115 1.471(5) .
C115 C129 1.393(5) .
C115 C116 1.434(5) .
C116 C117 1.387(5) .
C117 C118 1.454(5) .
C118 C130 1.391(5) .
C118 C119 1.451(5) .
C119 C120 1.380(4) .
C120 C121 1.448(5) .
C121 C131 1.383(5) .
C121 C122 1.452(4) .
C122 C123 1.390(5) .
C123 C124 1.435(5) .
C124 C132 1.399(5) .
C124 C125 1.440(5) .
C125 C126 1.391(5) .
C126 C127 1.449(5) .
C127 C128 1.388(5) .
C128 C132 1.439(5) .
C128 C129 1.460(5) .
C129 C130 1.435(5) .
C130 C131 1.455(5) .
C131 C132 1.457(5) .
C133 C134 1.384(4) .
C133 C138 1.390(4) .
C134 C135 1.377(5) .
C134 H134 0.9500 .
C135 C136 1.381(5) .
C135 H135 0.9500 .
C136 C137 1.384(5) .
C136 H136 0.9500 .
C137 C138 1.381(4) .
C137 H137 0.9500 .
C138 H138 0.9500 .
C139 C144 1.382(4) .
C139 C140 1.387(4) .
C140 C141 1.391(5) .
C140 H140 0.9500 .
C141 C142 1.357(5) .
C141 H141 0.9500 .
C142 C143 1.372(5) .
C142 H142 0.9500 .
C143 C144 1.390(5) .
C143 H143 0.9500 .
C144 H144 0.9500 .
C145 S1 1.480(4) .
C145 S2 1.581(4) .
C146 S4 1.503(5) .
C146 S3 1.527(5) .
C147 S5 1.454(14) .
C147 S6 1.551(14) .
S5 S5 1.287(10) 2_666
C149 O13 1.489(13) .
C149 C150 1.608(14) .
