#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/39/1503976.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_1503976
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 H13.64 N2 O6.67 S2.4'
_chemical_formula_weight         1111.77
_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                90.9325(7)
_cell_angle_beta                 104.7350(7)
_cell_angle_gamma                94.0137(7)
_cell_formula_units_Z            4
_cell_length_a                   14.0590(2)
_cell_length_b                   17.0748(3)
_cell_length_c                   19.3384(3)
_cell_measurement_reflns_used    54912
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     4475.79(12)
_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_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_max       17
_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       -24
_diffrn_reflns_number            73981
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.806
_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    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long plate'
_exptl_crystal_F_000             2249
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1563
_refine_ls_number_reflns         20417
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0616
_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)+(0.0972P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                9264
_reflns_number_total             20417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol9009305_si_003.cif
_cod_data_source_block           09feb20a
_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 H13.64 N2 O6.67 S2.40'
_cod_database_code               1503976
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
OW1 O 0.5020(6) 0.7005(5) 0.1872(4) 0.083(3) Uani 0.370(7) 1 d P . .
O1 O 1.02910(19) 0.68959(15) 0.21055(16) 0.0682(8) Uani 1 1 d . . .
O2 O 0.75289(17) 0.55978(14) 0.15544(11) 0.0486(6) Uani 1 1 d . . .
O3 O 0.71073(19) 0.65150(15) 0.02284(14) 0.0603(7) Uani 1 1 d . . .
O4 O 0.76668(18) 0.79562(14) 0.11329(12) 0.0514(6) Uani 1 1 d . . .
O5 O 0.83625(15) 0.87305(12) 0.33302(11) 0.0447(6) Uani 1 1 d . . .
H5 H 0.8686 0.8942 0.3063 0.067 Uiso 1 1 calc R . .
O6 O 0.81747(15) 0.59894(13) 0.38400(11) 0.0434(6) Uani 1 1 d . . .
H6 H 0.8482 0.5652 0.3684 0.065 Uiso 1 1 calc R . .
N1 N 0.93814(19) 0.84590(16) 0.23484(14) 0.0396(7) Uani 1 1 d . . .
N2 N 0.92647(19) 0.56971(15) 0.28690(14) 0.0393(7) Uani 1 1 d . . .
C1 C 0.9085(2) 0.77349(19) 0.23813(16) 0.0363(8) Uani 1 1 d . . .
C2 C 0.9553(2) 0.69766(19) 0.22978(17) 0.0414(8) Uani 1 1 d . . .
C3 C 0.9009(2) 0.63642(19) 0.26444(16) 0.0358(8) Uani 1 1 d . . .
C4 C 0.8191(2) 0.67468(18) 0.28194(15) 0.0349(7) Uani 1 1 d . . .
C5 C 0.8244(2) 0.75206(18) 0.26817(15) 0.0339(7) Uani 1 1 d . . .
C6 C 0.7666(2) 0.81328(18) 0.29302(16) 0.0366(8) Uani 1 1 d . . .
C7 C 0.7090(2) 0.77588(18) 0.34166(16) 0.0359(8) Uani 1 1 d . . .
C8 C 0.7031(2) 0.69812(19) 0.35580(15) 0.0359(8) Uani 1 1 d . . .
C9 C 0.7550(2) 0.63581(18) 0.32497(15) 0.0354(8) Uani 1 1 d . . .
C10 C 0.6649(2) 0.57714(17) 0.29158(16) 0.0339(7) Uani 1 1 d . . .
C11 C 0.6320(2) 0.53705(18) 0.22657(16) 0.0351(7) Uani 1 1 d . . .
C12 C 0.6688(3) 0.54539(18) 0.15935(17) 0.0381(8) Uani 1 1 d . . .
C13 C 0.5763(2) 0.54146(18) 0.09868(16) 0.0363(8) Uani 1 1 d . . .
C14 C 0.5577(2) 0.59103(19) 0.04219(16) 0.0395(8) Uani 1 1 d . . .
C15 C 0.6269(3) 0.6555(2) 0.02625(16) 0.0424(8) Uani 1 1 d . . .
C16 C 0.5658(2) 0.7255(2) 0.01644(16) 0.0410(8) Uani 1 1 d . . .
C17 C 0.5928(2) 0.7977(2) 0.05203(16) 0.0385(8) Uani 1 1 d . . .
C18 C 0.6857(3) 0.8177(2) 0.11038(17) 0.0417(8) Uani 1 1 d . . .
C19 C 0.6538(2) 0.86182(18) 0.16871(17) 0.0374(8) Uani 1 1 d . . .
C20 C 0.6832(2) 0.85528(17) 0.24185(16) 0.0354(8) Uani 1 1 d . . .
C21 C 0.6130(2) 0.87174(18) 0.28224(17) 0.0398(8) Uani 1 1 d . . .
C22 C 0.6274(2) 0.82081(19) 0.34309(16) 0.0386(8) Uani 1 1 d . . .
C23 C 0.5453(3) 0.7896(2) 0.36492(16) 0.0419(8) Uani 1 1 d . . .
C24 C 0.5410(2) 0.7072(2) 0.37939(16) 0.0419(8) Uani 1 1 d . . .
C25 C 0.6172(2) 0.66253(19) 0.37128(15) 0.0372(8) Uani 1 1 d . . .
C26 C 0.5944(2) 0.58710(19) 0.33397(16) 0.0381(8) Uani 1 1 d . . .
C27 C 0.4970(2) 0.55635(19) 0.31209(17) 0.0388(8) Uani 1 1 d . . .
C28 C 0.4635(2) 0.51416(18) 0.24410(18) 0.0415(8) Uani 1 1 d . . .
C29 C 0.5295(2) 0.50722(18) 0.20223(17) 0.0381(8) Uani 1 1 d . . .
C30 C 0.4955(2) 0.51093(18) 0.12595(17) 0.0372(8) Uani 1 1 d . . .
C31 C 0.3994(2) 0.52630(19) 0.09525(17) 0.0402(8) Uani 1 1 d . . .
C32 C 0.3808(2) 0.5807(2) 0.03741(17) 0.0409(8) Uani 1 1 d . . .
C33 C 0.4596(2) 0.6140(2) 0.01385(16) 0.0419(8) Uani 1 1 d . . .
C34 C 0.4645(2) 0.6964(2) -0.00168(15) 0.0399(8) Uani 1 1 d . . .
C35 C 0.3907(2) 0.7416(2) 0.00810(16) 0.0428(8) Uani 1 1 d . . .
C36 C 0.4176(2) 0.8185(2) 0.04249(17) 0.0430(9) Uani 1 1 d . . .
C37 C 0.5176(2) 0.84313(19) 0.06661(17) 0.0406(8) Uani 1 1 d . . .
C38 C 0.5540(2) 0.88317(18) 0.13566(18) 0.0412(8) Uani 1 1 d . . .
C39 C 0.4883(2) 0.90103(18) 0.17552(18) 0.0411(8) Uani 1 1 d . . .
C40 C 0.5192(2) 0.89434(18) 0.25115(18) 0.0411(8) Uani 1 1 d . . .
C41 C 0.4345(2) 0.8630(2) 0.27548(19) 0.0443(9) Uani 1 1 d . . .
C42 C 0.4483(2) 0.8099(2) 0.33022(17) 0.0421(8) Uani 1 1 d . . .
C43 C 0.3818(2) 0.7404(2) 0.32331(17) 0.0418(8) Uani 1 1 d . . .
C44 C 0.4391(2) 0.6764(2) 0.35318(16) 0.0423(8) Uani 1 1 d . . .
C45 C 0.4176(2) 0.6019(2) 0.32164(17) 0.0404(8) Uani 1 1 d . . .
C46 C 0.3352(2) 0.5873(2) 0.25962(18) 0.0441(9) Uani 1 1 d . . .
C47 C 0.3629(2) 0.53179(19) 0.21091(18) 0.0427(8) Uani 1 1 d . . .
C48 C 0.3314(2) 0.53853(19) 0.13815(17) 0.0383(8) Uani 1 1 d . . .
C49 C 0.2729(2) 0.6021(2) 0.10928(18) 0.0431(8) Uani 1 1 d . . .
C50 C 0.3036(2) 0.6284(2) 0.04652(17) 0.0437(9) Uani 1 1 d . . .
C51 C 0.3080(2) 0.7076(2) 0.03254(17) 0.0431(9) Uani 1 1 d . . .
C52 C 0.2834(2) 0.7640(2) 0.07974(17) 0.0429(8) Uani 1 1 d . . .
C53 C 0.3506(2) 0.8334(2) 0.08627(18) 0.0429(9) Uani 1 1 d . . .
C54 C 0.3856(2) 0.87397(19) 0.15059(19) 0.0427(8) Uani 1 1 d . . .
C55 C 0.3525(2) 0.8491(2) 0.21307(18) 0.0427(8) Uani 1 1 d . . .
C56 C 0.2875(2) 0.7823(2) 0.20738(18) 0.0454(9) Uani 1 1 d . . .
C57 C 0.3023(2) 0.7263(2) 0.26326(19) 0.0460(9) Uani 1 1 d . . .
C58 C 0.2781(2) 0.6483(2) 0.23097(18) 0.0442(9) Uani 1 1 d . . .
C59 C 0.2471(2) 0.6560(2) 0.15433(19) 0.0449(9) Uani 1 1 d . . .
C60 C 0.2524(2) 0.7389(2) 0.13976(19) 0.0448(9) Uani 1 1 d . . .
C61 C 1.0103(2) 0.8727(2) 0.19995(18) 0.0420(8) Uani 1 1 d . . .
C62 C 1.0183(3) 0.8368(2) 0.13684(19) 0.0522(10) Uani 1 1 d . . .
H62 H 0.9789 0.7899 0.1188 0.063 Uiso 1 1 calc R . .
C63 C 1.0833(3) 0.8689(3) 0.1002(2) 0.0620(11) Uani 1 1 d . . .
H63 H 1.0891 0.8438 0.0574 0.074 Uiso 1 1 calc R . .
C64 C 1.1391(3) 0.9366(3) 0.1257(3) 0.0726(13) Uani 1 1 d . . .
H64 H 1.1842 0.9583 0.1007 0.087 Uiso 1 1 calc R . .
C65 C 1.1307(3) 0.9743(3) 0.1877(3) 0.0765(13) Uani 1 1 d . . .
H65 H 1.1700 1.0215 0.2051 0.092 Uiso 1 1 calc R . .
C66 C 1.0635(3) 0.9423(2) 0.2248(2) 0.0597(10) Uani 1 1 d . . .
H66 H 1.0554 0.9686 0.2664 0.072 Uiso 1 1 calc R . .
C67 C 1.0054(2) 0.53240(18) 0.27010(18) 0.0381(8) Uani 1 1 d . . .
C68 C 1.0019(3) 0.5092(2) 0.2005(2) 0.0538(10) Uani 1 1 d . . .
H68 H 0.9492 0.5228 0.1621 0.065 Uiso 1 1 calc R . .
C69 C 1.0762(3) 0.4656(2) 0.1868(2) 0.0527(9) Uani 1 1 d . . .
H69 H 1.0742 0.4496 0.1392 0.063 Uiso 1 1 calc R . .
C70 C 1.1497(3) 0.4466(2) 0.2410(3) 0.0590(11) Uani 1 1 d . . .
H70 H 1.1999 0.4167 0.2316 0.071 Uiso 1 1 calc R . .
C71 C 1.1537(3) 0.4696(2) 0.3101(2) 0.0598(11) Uani 1 1 d . . .
H71 H 1.2068 0.4562 0.3482 0.072 Uiso 1 1 calc R . .
C72 C 1.0817(2) 0.5117(2) 0.32407(18) 0.0451(9) Uani 1 1 d . . .
H72 H 1.0845 0.5268 0.3721 0.054 Uiso 1 1 calc R . .
OW2 O 0.8049(6) 0.2215(5) 0.4053(4) 0.078(3) Uani 0.370(7) 1 d P . .
N3 N 0.71213(19) 0.05112(16) 0.09426(13) 0.0400(7) Uani 1 1 d . . .
N4 N 0.8770(2) 0.31081(16) 0.10923(13) 0.0431(7) Uani 1 1 d . . .
O7 O 0.8954(2) 0.13876(16) 0.06243(16) 0.0860(10) Uani 1 1 d . . .
O8 O 0.99547(17) 0.27230(15) 0.24731(12) 0.0532(6) Uani 1 1 d . . .
O9 O 1.06640(17) 0.12144(14) 0.30277(13) 0.0556(7) Uani 1 1 d . . .
O10 O 0.86185(16) 0.04472(13) 0.24278(12) 0.0450(6) Uani 1 1 d . . .
O11 O 0.56620(15) 0.10620(13) 0.14652(11) 0.0475(6) Uani 1 1 d . . .
H11 H 0.5854 0.0662 0.1299 0.071 Uiso 1 1 calc R . .
O12 O 0.71761(17) 0.36771(13) 0.14961(11) 0.0474(6) Uani 1 1 d . . .
H12 H 0.7670 0.3799 0.1339 0.071 Uiso 1 1 calc R . .
C73 C 0.7619(2) 0.11438(19) 0.12078(15) 0.0354(8) Uani 1 1 d . . .
C74 C 0.8460(3) 0.1613(2) 0.09923(17) 0.0455(9) Uani 1 1 d . . .
C75 C 0.8429(2) 0.2442(2) 0.12685(16) 0.0398(8) Uani 1 1 d . . .
C76 C 0.7743(2) 0.23979(18) 0.17290(15) 0.0339(7) Uani 1 1 d . . .
C77 C 0.7310(2) 0.16593(18) 0.17076(15) 0.0326(7) Uani 1 1 d . . .
C78 C 0.6444(2) 0.14262(19) 0.20161(16) 0.0363(8) Uani 1 1 d . . .
C79 C 0.6094(2) 0.21555(19) 0.22988(16) 0.0375(8) Uani 1 1 d . . .
C80 C 0.6520(2) 0.28959(19) 0.23088(16) 0.0376(8) Uani 1 1 d . . .
C81 C 0.7427(2) 0.31189(18) 0.20418(16) 0.0371(8) Uani 1 1 d . . .
C82 C 0.8100(3) 0.35714(17) 0.27313(16) 0.0382(8) Uani 1 1 d . . .
C83 C 0.9076(2) 0.35665(17) 0.31038(16) 0.0351(8) Uani 1 1 d . . .
C84 C 0.9846(2) 0.30249(19) 0.30112(18) 0.0394(8) Uani 1 1 d . . .
C85 C 1.0398(2) 0.28527(19) 0.37668(16) 0.0375(8) Uani 1 1 d . . .
C86 C 1.0642(2) 0.2127(2) 0.40112(17) 0.0401(8) Uani 1 1 d . . .
C87 C 1.0449(2) 0.1362(2) 0.35735(19) 0.0424(8) Uani 1 1 d . . .
C88 C 0.9897(2) 0.08368(19) 0.39904(17) 0.0389(8) Uani 1 1 d . . .
C89 C 0.9012(2) 0.04172(18) 0.37308(16) 0.0358(8) Uani 1 1 d . . .
C90 C 0.8354(2) 0.04224(17) 0.29717(17) 0.0356(8) Uani 1 1 d . . .
C91 C 0.7317(2) 0.04763(17) 0.30619(16) 0.0334(7) Uani 1 1 d . . .
C92 C 0.6581(2) 0.09135(18) 0.26974(16) 0.0345(7) Uani 1 1 d . . .
C93 C 0.5869(2) 0.1172(2) 0.30736(17) 0.0409(8) Uani 1 1 d . . .
C94 C 0.5600(2) 0.1937(2) 0.28440(18) 0.0428(8) Uani 1 1 d . . .
C95 C 0.5451(2) 0.2493(2) 0.33303(19) 0.0481(9) Uani 1 1 d . . .
C96 C 0.5897(2) 0.3286(2) 0.33342(19) 0.0472(9) Uani 1 1 d . . .
C97 C 0.6468(2) 0.34597(19) 0.28602(17) 0.0418(8) Uani 1 1 d . . .
C98 C 0.7411(2) 0.38810(18) 0.30992(17) 0.0389(8) Uani 1 1 d . . .
C99 C 0.7717(3) 0.41797(18) 0.37995(18) 0.0438(9) Uani 1 1 d . . .
C100 C 0.8736(3) 0.41846(18) 0.41720(17) 0.0406(8) Uani 1 1 d . . .
C101 C 0.9372(2) 0.38618(18) 0.38317(17) 0.0378(8) Uani 1 1 d . . .
C102 C 1.0154(2) 0.34225(19) 0.42401(17) 0.0401(8) Uani 1 1 d . . .
C103 C 1.0211(2) 0.3279(2) 0.49462(17) 0.0430(8) Uani 1 1 d . . .
C104 C 1.0430(2) 0.2507(2) 0.52024(17) 0.0443(9) Uani 1 1 d . . .
C105 C 1.0596(2) 0.1939(2) 0.47297(17) 0.0421(8) Uani 1 1 d . . .
C106 C 1.0145(2) 0.1156(2) 0.47143(17) 0.0405(8) Uani 1 1 d . . .
C107 C 0.9562(3) 0.0966(2) 0.51768(17) 0.0450(9) Uani 1 1 d . . .
C108 C 0.8652(3) 0.04914(19) 0.49130(17) 0.0439(9) Uani 1 1 d . . .
C109 C 0.8368(3) 0.02667(18) 0.41918(17) 0.0407(8) Uani 1 1 d . . .
C110 C 0.7356(2) 0.02791(17) 0.37915(17) 0.0378(8) Uani 1 1 d . . .
C111 C 0.6661(3) 0.04905(19) 0.41323(18) 0.0435(8) Uani 1 1 d . . .
C112 C 0.5898(2) 0.0965(2) 0.37590(19) 0.0444(9) Uani 1 1 d . . .
C113 C 0.5719(2) 0.1535(2) 0.42693(19) 0.0492(9) Uani 1 1 d . . .
C114 C 0.5518(2) 0.2288(2) 0.40615(19) 0.0502(9) Uani 1 1 d . . .
C115 C 0.5995(3) 0.2956(2) 0.4519(2) 0.0497(9) Uani 1 1 d . . .
C116 C 0.6233(3) 0.3563(2) 0.40757(19) 0.0479(9) Uani 1 1 d . . .
C117 C 0.7119(3) 0.4023(2) 0.42980(18) 0.0459(9) Uani 1 1 d . . .
C118 C 0.7780(3) 0.3911(2) 0.49809(18) 0.0475(9) Uani 1 1 d . . .
C119 C 0.8787(3) 0.40250(19) 0.49146(17) 0.0447(9) Uani 1 1 d . . .
C120 C 0.9509(3) 0.3576(2) 0.52899(17) 0.0440(9) Uani 1 1 d . . .
C121 C 0.9262(3) 0.2974(2) 0.57549(16) 0.0477(9) Uani 1 1 d . . .
C122 C 0.9827(3) 0.2314(2) 0.56893(16) 0.0462(9) Uani 1 1 d . . .
C123 C 0.9391(3) 0.1554(2) 0.56847(16) 0.0461(9) Uani 1 1 d . . .
C124 C 0.8403(3) 0.1423(2) 0.57364(16) 0.0501(10) Uani 1 1 d . . .
C125 C 0.7931(3) 0.0762(2) 0.52651(18) 0.0481(9) Uani 1 1 d . . .
C126 C 0.6959(3) 0.0755(2) 0.48852(19) 0.0489(9) Uani 1 1 d . . .
C127 C 0.6378(3) 0.1412(2) 0.4961(2) 0.0536(10) Uani 1 1 d . . .
C128 C 0.6832(3) 0.2046(2) 0.54136(18) 0.0547(10) Uani 1 1 d . . .
C129 C 0.6637(3) 0.2841(2) 0.51819(19) 0.0520(10) Uani 1 1 d . . .
C130 C 0.7543(3) 0.3328(2) 0.54276(17) 0.0483(9) Uani 1 1 d . . .
C131 C 0.8300(3) 0.2852(2) 0.58097(16) 0.0464(9) Uani 1 1 d . . .
C132 C 0.7866(3) 0.2059(2) 0.58016(17) 0.0512(10) Uani 1 1 d . . .
C133 C 0.7362(3) -0.00060(18) 0.04356(16) 0.0384(8) Uani 1 1 d . . .
C134 C 0.8281(3) -0.0277(2) 0.05118(18) 0.0472(9) Uani 1 1 d . . .
H134 H 0.8812 -0.0095 0.0905 0.057 Uiso 1 1 calc R . .
C135 C 0.8428(3) -0.0815(2) 0.00157(19) 0.0531(10) Uani 1 1 d . . .
H135 H 0.9059 -0.1010 0.0073 0.064 Uiso 1 1 calc R . .
C136 C 0.7663(3) -0.1071(2) -0.05631(19) 0.0505(9) Uani 1 1 d . . .
H136 H 0.7771 -0.1433 -0.0909 0.061 Uiso 1 1 calc R . .
C137 C 0.6748(3) -0.0804(2) -0.06381(18) 0.0470(9) Uani 1 1 d . . .
H137 H 0.6223 -0.0978 -0.1038 0.056 Uiso 1 1 calc R . .
C138 C 0.6587(3) -0.02810(19) -0.01328(17) 0.0409(8) Uani 1 1 d . . .
H138 H 0.5946 -0.0111 -0.0176 0.049 Uiso 1 1 calc R . .
C139 C 0.9455(2) 0.3211(2) 0.06770(17) 0.0420(8) Uani 1 1 d . . .
C140 C 1.0267(3) 0.2791(2) 0.0738(2) 0.0562(10) Uani 1 1 d . . .
H140 H 1.0385 0.2379 0.1067 0.067 Uiso 1 1 calc R . .
C141 C 1.0924(3) 0.2971(2) 0.0314(2) 0.0648(11) Uani 1 1 d . . .
H141 H 1.1492 0.2686 0.0360 0.078 Uiso 1 1 calc R . .
C142 C 1.0747(3) 0.3555(3) -0.0163(2) 0.0687(12) Uani 1 1 d . . .
H142 H 1.1175 0.3661 -0.0465 0.082 Uiso 1 1 calc R . .
C143 C 0.9952(3) 0.3989(3) -0.0209(2) 0.0639(11) Uani 1 1 d . . .
H143 H 0.9832 0.4398 -0.0541 0.077 Uiso 1 1 calc R . .
C144 C 0.9324(3) 0.3835(2) 0.02240(18) 0.0527(10) Uani 1 1 d . . .
H144 H 0.8799 0.4159 0.0211 0.063 Uiso 1 1 calc R . .
C145 C 0.3020(3) 0.2668(2) 0.2052(2) 0.0654(11) Uani 1 1 d . . .
S1 S 0.36797(10) 0.31205(9) 0.16550(7) 0.0933(4) Uani 1 1 d . . .
S2 S 0.23294(12) 0.22168(10) 0.24358(8) 0.1097(5) Uani 1 1 d . . .
C146 C 0.3200(3) 0.0850(3) 0.4033(2) 0.0755(13) Uani 1 1 d . . .
S3 S 0.33298(13) 0.02705(11) 0.34651(9) 0.1263(6) Uani 1 1 d . . .
S4 S 0.30769(11) 0.14061(11) 0.46059(9) 0.1174(5) Uani 1 1 d . . .
C147 C 0.4046(8) 0.4202(6) 0.4556(6) 0.055(3) Uiso 0.40 1 d PDU A 1
S5 S 0.4570(3) 0.4840(2) 0.48867(19) 0.0958(14) Uani 0.40 1 d PDU . 1
S6 S 0.3478(5) 0.3389(4) 0.4086(5) 0.206(4) Uani 0.40 1 d PDU A 1
C149 C 0.3345(11) 0.3818(10) 0.4365(6) 0.149(5) Uani 0.60 1 d PDU B 2
C150 C 0.3786(4) 0.3786(4) 0.3684(3) 0.0358(16) Uani 0.60 1 d PDU B 2
O13 O 0.2678(3) 0.4009(3) 0.48158(18) 0.0612(12) 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 124.8(3) .
C3 N2 C67 123.5(3) .
N1 C1 C5 120.6(3) .
N1 C1 C2 132.1(3) .
C5 C1 C2 106.2(3) .
O1 C2 C3 126.5(3) .
O1 C2 C1 127.8(3) .
C3 C2 C1 104.8(3) .
N2 C3 C4 123.2(3) .
N2 C3 C2 129.2(3) .
C4 C3 C2 106.6(3) .
C5 C4 C3 110.6(3) .
C5 C4 C9 125.4(3) .
C3 C4 C9 122.5(3) .
C4 C5 C1 111.3(3) .
C4 C5 C6 125.6(3) .
C1 C5 C6 122.1(3) .
O5 C6 C7 108.8(2) .
O5 C6 C5 107.4(2) .
C7 C6 C5 109.1(3) .
O5 C6 C20 107.3(2) .
C7 C6 C20 99.8(2) .
C5 C6 C20 123.7(3) .
C8 C7 C22 118.9(3) .
C8 C7 C6 125.5(3) .
C22 C7 C6 109.6(3) .
C7 C8 C25 120.4(3) .
C7 C8 C9 124.6(3) .
C25 C8 C9 109.2(3) .
O6 C9 C4 108.2(2) .
O6 C9 C8 107.6(2) .
C4 C9 C8 109.4(3) .
O6 C9 C10 108.0(2) .
C4 C9 C10 123.1(3) .
C8 C9 C10 99.5(2) .
C11 C10 C26 118.0(3) .
C11 C10 C9 133.9(3) .
C26 C10 C9 105.9(3) .
C10 C11 C29 119.7(3) .
C10 C11 C12 129.4(3) .
C29 C11 C12 105.7(3) .
O2 C12 C13 127.1(3) .
O2 C12 C11 127.8(3) .
C13 C12 C11 104.7(3) .
C14 C13 C30 119.0(3) .
C14 C13 C12 125.8(3) .
C30 C13 C12 107.9(3) .
C13 C14 C33 119.6(3) .
C13 C14 C15 127.1(3) .
C33 C14 C15 106.8(3) .
O3 C15 C16 129.0(3) .
O3 C15 C14 127.9(3) .
C16 C15 C14 103.1(3) .
C17 C16 C34 119.1(3) .
C17 C16 C15 125.8(3) .
C34 C16 C15 107.5(3) .
C16 C17 C37 119.1(3) .
C16 C17 C18 125.4(3) .
C37 C17 C18 107.5(3) .
O4 C18 C17 126.6(3) .
O4 C18 C19 127.2(3) .
C17 C18 C19 105.7(3) .
C20 C19 C38 119.3(3) .
C20 C19 C18 129.3(3) .
C38 C19 C18 105.6(3) .
C19 C20 C21 117.4(3) .
C19 C20 C6 134.0(3) .
C21 C20 C6 106.5(3) .
C40 C21 C20 123.4(3) .
C40 C21 C22 119.2(3) .
C20 C21 C22 108.6(3) .
C23 C22 C7 122.3(3) .
C23 C22 C21 119.5(3) .
C7 C22 C21 107.3(3) .
C22 C23 C42 120.7(3) .
C22 C23 C24 117.3(3) .
C42 C23 C24 108.7(3) .
C25 C24 C23 119.4(3) .
C25 C24 C44 120.2(3) .
C23 C24 C44 107.5(3) .
C24 C25 C8 121.2(3) .
C24 C25 C26 119.9(3) .
C8 C25 C26 108.1(3) .
C27 C26 C25 119.5(3) .
C27 C26 C10 122.6(3) .
C25 C26 C10 108.8(3) .
C26 C27 C28 118.9(3) .
C26 C27 C45 120.6(3) .
C28 C27 C45 107.9(3) .
C29 C28 C27 118.6(3) .
C29 C28 C47 119.7(3) .
C27 C28 C47 109.0(3) .
C28 C29 C30 119.6(3) .
C28 C29 C11 122.1(3) .
C30 C29 C11 110.6(3) .
C31 C30 C29 119.8(3) .
C31 C30 C13 122.3(3) .
C29 C30 C13 108.5(3) .
C30 C31 C48 121.4(3) .
C30 C31 C32 118.3(3) .
C48 C31 C32 107.9(3) .
C33 C32 C50 120.2(3) .
C33 C32 C31 119.3(3) .
C50 C32 C31 107.9(3) .
C32 C33 C14 121.1(3) .
C32 C33 C34 120.0(3) .
C14 C33 C34 109.0(3) .
C35 C34 C16 122.1(3) .
C35 C34 C33 119.2(3) .
C16 C34 C33 108.2(3) .
C34 C35 C36 119.0(3) .
C34 C35 C51 121.3(3) .
C36 C35 C51 107.1(3) .
C37 C36 C35 118.3(3) .
C37 C36 C53 120.2(3) .
C35 C36 C53 108.9(3) .
C36 C37 C17 121.9(3) .
C36 C37 C38 119.6(3) .
C17 C37 C38 109.5(3) .
C39 C38 C37 119.7(3) .
C39 C38 C19 122.5(3) .
C37 C38 C19 109.7(3) .
C38 C39 C40 117.9(3) .
C38 C39 C54 119.9(3) .
C40 C39 C54 109.2(3) .
C21 C40 C39 119.4(3) .
C21 C40 C41 120.6(3) .
C39 C40 C41 108.0(3) .
C42 C41 C55 119.9(3) .
C42 C41 C40 119.5(3) .
C55 C41 C40 107.4(3) .
C41 C42 C23 120.2(3) .
C41 C42 C43 119.5(3) .
C23 C42 C43 108.2(3) .
C57 C43 C42 121.1(3) .
C57 C43 C44 119.6(3) .
C42 C43 C44 107.8(3) .
C45 C44 C43 120.5(3) .
C45 C44 C24 119.9(3) .
C43 C44 C24 107.8(3) .
C44 C45 C46 119.8(3) .
C44 C45 C27 119.7(3) .
C46 C45 C27 108.1(3) .
C58 C46 C45 120.3(3) .
C58 C46 C47 119.0(3) .
C45 C46 C47 108.3(3) .
C48 C47 C28 120.6(3) .
C48 C47 C46 120.6(3) .
C28 C47 C46 106.8(3) .
C47 C48 C31 118.7(3) .
C47 C48 C49 119.8(3) .
C31 C48 C49 108.5(3) .
C59 C49 C48 120.5(3) .
C59 C49 C50 120.2(3) .
C48 C49 C50 107.6(3) .
C51 C50 C32 120.2(3) .
C51 C50 C49 119.6(3) .
C32 C50 C49 108.0(3) .
C50 C51 C52 120.5(3) .
C50 C51 C35 119.0(3) .
C52 C51 C35 108.2(3) .
C60 C52 C51 120.0(3) .
C60 C52 C53 119.4(3) .
C51 C52 C53 108.8(3) .
C54 C53 C52 120.8(3) .
C54 C53 C36 119.5(3) .
C52 C53 C36 106.9(3) .
C53 C54 C39 120.8(3) .
C53 C54 C55 120.2(3) .
C39 C54 C55 107.1(3) .
C56 C55 C41 120.2(3) .
C56 C55 C54 119.5(3) .
C41 C55 C54 108.1(3) .
C55 C56 C57 120.2(3) .
C55 C56 C60 120.0(3) .
C57 C56 C60 107.6(3) .
C43 C57 C56 119.0(3) .
C43 C57 C58 120.1(3) .
C56 C57 C58 108.7(3) .
C46 C58 C57 119.7(3) .
C46 C58 C59 120.0(3) .
C57 C58 C59 107.7(3) .
C49 C59 C58 120.0(3) .
C49 C59 C60 120.0(3) .
C58 C59 C60 107.9(3) .
C52 C60 C56 120.0(3) .
C52 C60 C59 119.6(3) .
C56 C60 C59 108.1(3) .
C66 C61 C62 120.3(3) .
C66 C61 N1 117.3(3) .
C62 C61 N1 121.9(3) .
C63 C62 C61 120.5(4) .
C63 C62 H62 119.7 .
C61 C62 H62 119.7 .
C64 C63 C62 119.7(4) .
C64 C63 H63 120.1 .
C62 C63 H63 120.1 .
C63 C64 C65 120.7(4) .
C63 C64 H64 119.6 .
C65 C64 H64 119.6 .
C64 C65 C66 119.8(4) .
C64 C65 H65 120.1 .
C66 C65 H65 120.1 .
C61 C66 C65 118.9(4) .
C61 C66 H66 120.5 .
C65 C66 H66 120.5 .
C72 C67 C68 118.8(3) .
C72 C67 N2 119.5(3) .
C68 C67 N2 121.4(3) .
C67 C68 C69 119.8(3) .
C67 C68 H68 120.1 .
C69 C68 H68 120.1 .
C70 C69 C68 119.7(4) .
C70 C69 H69 120.1 .
C68 C69 H69 120.1 .
C69 C70 C71 120.7(4) .
C69 C70 H70 119.6 .
C71 C70 H70 119.6 .
C72 C71 C70 120.0(4) .
C72 C71 H71 120.0 .
C70 C71 H71 120.0 .
C71 C72 C67 120.9(3) .
C71 C72 H72 119.5 .
C67 C72 H72 119.5 .
C73 N3 C133 125.3(3) .
C75 N4 C139 125.4(3) .
C78 O11 H11 109.5 .
C81 O12 H12 109.5 .
N3 C73 C77 122.3(3) .
N3 C73 C74 130.8(3) .
C77 C73 C74 105.7(3) .
O7 C74 C75 127.9(3) .
O7 C74 C73 127.0(3) .
C75 C74 C73 104.6(3) .
N4 C75 C76 121.2(3) .
N4 C75 C74 131.6(3) .
C76 C75 C74 106.4(3) .
C77 C76 C75 110.7(3) .
C77 C76 C81 125.6(3) .
C75 C76 C81 122.5(3) .
C76 C77 C73 111.3(3) .
C76 C77 C78 125.2(3) .
C73 C77 C78 122.2(3) .
O11 C78 C79 108.8(2) .
O11 C78 C77 109.0(2) .
C79 C78 C77 109.2(3) .
O11 C78 C92 108.6(2) .
C79 C78 C92 99.5(2) .
C77 C78 C92 121.0(2) .
C80 C79 C94 119.6(3) .
C80 C79 C78 125.3(3) .
C94 C79 C78 109.0(3) .
C79 C80 C97 119.8(3) .
C79 C80 C81 125.2(3) .
C97 C80 C81 109.0(3) .
O12 C81 C76 109.0(2) .
O12 C81 C80 108.6(2) .
C76 C81 C80 109.3(3) .
O12 C81 C82 107.6(2) .
C76 C81 C82 121.8(3) .
C80 C81 C82 99.8(2) .
C83 C82 C98 118.1(3) .
C83 C82 C81 134.7(3) .
C98 C82 C81 105.0(3) .
C82 C83 C101 119.0(3) .
C82 C83 C84 129.5(3) .
C101 C83 C84 106.7(3) .
O8 C84 C83 129.3(3) .
O8 C84 C85 125.7(3) .
C83 C84 C85 104.6(3) .
C86 C85 C102 119.5(3) .
C86 C85 C84 125.6(3) .
C102 C85 C84 107.4(3) .
C85 C86 C105 118.7(3) .
C85 C86 C87 126.5(3) .
C105 C86 C87 107.1(3) .
O9 C87 C86 128.5(3) .
O9 C87 C88 128.8(3) .
C86 C87 C88 102.7(3) .
C89 C88 C106 119.1(3) .
C89 C88 C87 127.0(3) .
C106 C88 C87 107.0(3) .
C88 C89 C109 119.7(3) .
C88 C89 C90 126.5(3) .
C109 C89 C90 106.5(3) .
O10 C90 C91 128.0(3) .
O10 C90 C89 126.7(3) .
C91 C90 C89 105.0(2) .
C92 C91 C110 119.3(3) .
C92 C91 C90 129.3(3) .
C110 C91 C90 106.4(3) .
C91 C92 C93 118.1(3) .
C91 C92 C78 134.1(3) .
C93 C92 C78 105.4(3) .
C112 C93 C94 119.9(3) .
C112 C93 C92 122.1(3) .
C94 C93 C92 108.9(3) .
C95 C94 C93 120.2(3) .
C95 C94 C79 121.1(3) .
C93 C94 C79 108.1(3) .
C94 C95 C114 120.0(3) .
C94 C95 C96 118.8(3) .
C114 C95 C96 108.2(3) .
C97 C96 C95 119.0(3) .
C97 C96 C116 120.2(3) .
C95 C96 C116 107.2(3) .
C96 C97 C98 120.7(3) .
C96 C97 C80 120.9(3) .
C98 C97 C80 107.9(3) .
C99 C98 C97 119.2(3) .
C99 C98 C82 122.0(3) .
C97 C98 C82 110.0(3) .
C98 C99 C100 119.1(3) .
C98 C99 C117 120.7(3) .
C100 C99 C117 109.1(3) .
C101 C100 C99 118.6(3) .
C101 C100 C119 120.5(3) .
C99 C100 C119 107.7(3) .
C100 C101 C83 123.1(3) .
C100 C101 C102 119.2(3) .
C83 C101 C102 110.0(3) .
C103 C102 C85 122.1(3) .
C103 C102 C101 120.1(3) .
C85 C102 C101 108.6(3) .
C102 C103 C120 120.5(3) .
C102 C103 C104 118.7(3) .
C120 C103 C104 108.6(3) .
C105 C104 C103 118.9(3) .
C105 C104 C122 120.9(3) .
C103 C104 C122 107.5(3) .
C104 C105 C106 119.6(3) .
C104 C105 C86 121.5(3) .
C106 C105 C86 108.6(3) .
C107 C106 C105 119.9(3) .
C107 C106 C88 121.3(3) .
C105 C106 C88 109.1(3) .
C106 C107 C108 119.3(3) .
C106 C107 C123 121.1(3) .
C108 C107 C123 107.2(3) .
C109 C108 C107 118.4(3) .
C109 C108 C125 120.1(3) .
C107 C108 C125 108.5(3) .
C108 C109 C89 121.6(3) .
C108 C109 C110 120.5(3) .
C89 C109 C110 110.1(3) .
C111 C110 C109 119.6(3) .
C111 C110 C91 122.5(3) .
C109 C110 C91 109.5(3) .
C110 C111 C112 118.5(3) .
C110 C111 C126 120.2(3) .
C112 C111 C126 108.3(3) .
C93 C112 C111 119.4(3) .
C93 C112 C113 120.3(3) .
C111 C112 C113 108.2(3) .
C114 C113 C127 119.8(4) .
C114 C113 C112 119.8(3) .
C127 C113 C112 108.1(3) .
C113 C114 C95 119.5(3) .
C113 C114 C115 120.2(3) .
C95 C114 C115 107.9(3) .
C129 C115 C116 120.0(3) .
C129 C115 C114 120.1(3) .
C116 C115 C114 108.1(3) .
C117 C116 C115 119.9(3) .
C117 C116 C96 119.1(3) .
C115 C116 C96 108.6(3) .
C116 C117 C118 120.4(3) .
C116 C117 C99 119.7(3) .
C118 C117 C99 107.1(3) .
C130 C118 C117 120.2(3) .
C130 C118 C119 119.3(3) .
C117 C118 C119 108.7(3) .
C120 C119 C100 119.5(3) .
C120 C119 C118 120.8(3) .
C100 C119 C118 107.3(3) .
C119 C120 C103 119.8(3) .
C119 C120 C121 119.8(3) .
C103 C120 C121 108.0(3) .
C131 C121 C122 120.4(3) .
C131 C121 C120 119.7(3) .
C122 C121 C120 107.1(3) .
C123 C122 C121 119.0(3) .
C123 C122 C104 120.2(3) .
C121 C122 C104 108.7(3) .
C122 C123 C124 121.0(3) .
C122 C123 C107 118.3(3) .
C124 C123 C107 108.3(3) .
C132 C124 C123 119.6(4) .
C132 C124 C125 119.3(4) .
C123 C124 C125 108.6(3) .
C126 C125 C124 121.0(3) .
C126 C125 C108 119.2(3) .
C124 C125 C108 107.4(3) .
C125 C126 C127 120.3(4) .
C125 C126 C111 120.2(3) .
C127 C126 C111 107.2(3) .
C128 C127 C113 120.8(4) .
C128 C127 C126 118.7(4) .
C113 C127 C126 108.2(3) .
C127 C128 C132 120.9(4) .
C127 C128 C129 119.1(3) .
C132 C128 C129 107.5(4) .
C115 C129 C130 120.6(3) .
C115 C129 C128 120.0(4) .
C130 C129 C128 107.7(3) .
C118 C130 C129 118.9(3) .
C118 C130 C131 119.6(3) .
C129 C130 C131 108.8(3) .
C121 C131 C130 120.8(3) .
C121 C131 C132 119.4(3) .
C130 C131 C132 107.9(3) .
C124 C132 C131 120.5(4) .
C124 C132 C128 119.8(4) .
C131 C132 C128 108.1(3) .
C134 C133 C138 119.9(3) .
C134 C133 N3 123.9(3) .
C138 C133 N3 116.0(3) .
C133 C134 C135 119.8(3) .
C133 C134 H134 120.1 .
C135 C134 H134 120.1 .
C134 C135 C136 120.3(3) .
C134 C135 H135 119.8 .
C136 C135 H135 119.8 .
C137 C136 C135 119.9(3) .
C137 C136 H136 120.0 .
C135 C136 H136 120.0 .
C136 C137 C138 120.1(3) .
C136 C137 H137 119.9 .
C138 C137 H137 119.9 .
C137 C138 C133 119.9(3) .
C137 C138 H138 120.1 .
C133 C138 H138 120.1 .
C140 C139 C144 119.2(3) .
C140 C139 N4 125.0(3) .
C144 C139 N4 115.5(3) .
C139 C140 C141 119.8(3) .
C139 C140 H140 120.1 .
C141 C140 H140 120.1 .
C142 C141 C140 120.0(4) .
C142 C141 H141 120.0 .
C140 C141 H141 120.0 .
C141 C142 C143 120.1(4) .
C141 C142 H142 120.0 .
C143 C142 H142 120.0 .
C142 C143 C144 120.2(4) .
C142 C143 H143 119.9 .
C144 C143 H143 119.9 .
C143 C144 C139 120.4(4) .
C143 C144 H144 119.8 .
C139 C144 H144 119.8 .
S1 C145 S2 178.4(3) .
S4 C146 S3 178.6(4) .
S5 C147 S6 173.6(10) .
S5 S5 C147 144.1(7) 2_666
O13 C149 C150 159.4(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.203(4) .
O2 C12 1.212(4) .
O3 C15 1.204(4) .
O4 C18 1.213(4) .
O5 C6 1.431(4) .
O5 H5 0.8400 .
O6 C9 1.436(3) .
O6 H6 0.8400 .
N1 C1 1.285(4) .
N1 C61 1.409(4) .
N2 C3 1.269(4) .
N2 C67 1.420(4) .
C1 C5 1.471(4) .
C1 C2 1.518(4) .
C2 C3 1.517(4) .
C3 C4 1.470(4) .
C4 C5 1.353(4) .
C4 C9 1.503(4) .
C5 C6 1.512(4) .
C6 C7 1.510(4) .
C6 C20 1.554(4) .
C7 C8 1.361(4) .
C7 C22 1.430(4) .
C8 C25 1.415(4) .
C8 C9 1.526(4) .
C9 C10 1.553(4) .
C10 C11 1.376(4) .
C10 C26 1.454(4) .
C11 C29 1.450(4) .
C11 C12 1.521(4) .
C12 C13 1.510(4) .
C13 C14 1.376(4) .
C13 C30 1.439(4) .
C14 C33 1.434(4) .
C14 C15 1.506(5) .
C15 C16 1.506(5) .
C16 C17 1.383(5) .
C16 C34 1.429(4) .
C17 C37 1.435(4) .
C17 C18 1.506(5) .
C18 C19 1.522(5) .
C19 C20 1.378(4) .
C19 C38 1.461(4) .
C20 C21 1.445(4) .
C21 C40 1.388(4) .
C21 C22 1.456(4) .
C22 C23 1.401(4) .
C23 C42 1.427(4) .
C23 C24 1.439(5) .
C24 C25 1.397(4) .
C24 C44 1.449(5) .
C25 C26 1.441(4) .
C26 C27 1.389(4) .
C27 C28 1.441(4) .
C27 C45 1.451(4) .
C28 C29 1.388(4) .
C28 C47 1.451(4) .
C29 C30 1.434(4) .
C30 C31 1.375(4) .
C31 C48 1.440(4) .
C31 C32 1.450(4) .
C32 C33 1.390(4) .
C32 C50 1.445(5) .
C33 C34 1.445(5) .
C34 C35 1.383(4) .
C35 C36 1.443(5) .
C35 C51 1.452(4) .
C36 C37 1.396(5) .
C36 C53 1.449(4) .
C37 C38 1.444(5) .
C38 C39 1.391(4) .
C39 C40 1.425(5) .
C39 C54 1.441(5) .
C40 C41 1.459(5) .
C41 C42 1.389(4) .
C41 C55 1.444(5) .
C42 C43 1.441(5) .
C43 C57 1.396(5) .
C43 C44 1.445(5) .
C44 C45 1.380(5) .
C45 C46 1.444(5) .
C46 C58 1.394(4) .
C46 C47 1.466(5) .
C47 C48 1.373(4) .
C48 C49 1.442(4) .
C49 C59 1.384(5) .
C49 C50 1.455(4) .
C50 C51 1.385(5) .
C51 C52 1.435(5) .
C52 C60 1.403(4) .
C52 C53 1.446(5) .
C53 C54 1.372(5) .
C54 C55 1.460(4) .
C55 C56 1.395(5) .
C56 C57 1.439(5) .
C56 C60 1.447(5) .
C57 C58 1.443(5) .
C58 C59 1.446(5) .
C59 C60 1.449(5) .
C61 C66 1.370(5) .
C61 C62 1.391(5) .
C62 C63 1.382(5) .
C62 H62 0.9500 .
C63 C64 1.361(6) .
C63 H63 0.9500 .
C64 C65 1.386(6) .
C64 H64 0.9500 .
C65 C66 1.411(5) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C72 1.364(4) .
C67 C68 1.385(5) .
C68 C69 1.399(5) .
C68 H68 0.9500 .
C69 C70 1.334(5) .
C69 H69 0.9500 .
C70 C71 1.374(5) .
C70 H70 0.9500 .
C71 C72 1.359(5) .
C71 H71 0.9500 .
C72 H72 0.9500 .
N3 C73 1.270(4) .
N3 C133 1.428(4) .
N4 C75 1.288(4) .
N4 C139 1.406(4) .
O7 C74 1.190(4) .
O8 C84 1.203(4) .
O9 C87 1.197(4) .
O10 C90 1.202(3) .
O11 C78 1.421(4) .
O11 H11 0.8400 .
O12 C81 1.427(3) .
O12 H12 0.8400 .
C73 C77 1.462(4) .
C73 C74 1.530(5) .
C74 C75 1.512(5) .
C75 C76 1.469(4) .
C76 C77 1.357(4) .
C76 C81 1.506(4) .
C77 C78 1.518(4) .
C78 C79 1.514(4) .
C78 C92 1.572(4) .
C79 C80 1.358(4) .
C79 C94 1.443(4) .
C80 C97 1.444(4) .
C80 C81 1.520(4) .
C81 C82 1.578(4) .
C82 C83 1.379(4) .
C82 C98 1.460(4) .
C83 C101 1.435(4) .
C83 C84 1.514(4) .
C84 C85 1.514(4) .
C85 C86 1.368(4) .
C85 C102 1.442(4) .
C86 C105 1.447(4) .
C86 C87 1.515(5) .
C87 C88 1.517(5) .
C88 C89 1.363(4) .
C88 C106 1.442(4) .
C89 C109 1.438(4) .
C89 C90 1.524(4) .
C90 C91 1.521(4) .
C91 C92 1.371(4) .
C91 C110 1.444(4) .
C92 C93 1.465(4) .
C93 C112 1.369(4) .
C93 C94 1.431(4) .
C94 C95 1.389(5) .
C95 C114 1.443(5) .
C95 C96 1.450(5) .
C96 C97 1.387(5) .
C96 C116 1.451(5) .
C97 C98 1.425(5) .
C98 C99 1.389(4) .
C99 C100 1.430(5) .
C99 C117 1.448(5) .
C100 C101 1.377(4) .
C100 C119 1.451(4) .
C101 C102 1.444(4) .
C102 C103 1.374(4) .
C103 C120 1.438(5) .
C103 C104 1.440(5) .
C104 C105 1.394(4) .
C104 C122 1.445(5) .
C105 C106 1.436(5) .
C106 C107 1.387(5) .
C107 C108 1.436(5) .
C107 C123 1.467(5) .
C108 C109 1.389(4) .
C108 C125 1.452(5) .
C109 C110 1.438(4) .
C110 C111 1.374(4) .
C111 C112 1.441(5) .
C111 C126 1.463(5) .
C112 C113 1.453(5) .
C113 C114 1.381(5) .
C113 C127 1.449(5) .
C114 C115 1.446(5) .
C115 C129 1.393(5) .
C115 C116 1.432(5) .
C116 C117 1.389(5) .
C117 C118 1.433(5) .
C118 C130 1.406(5) .
C118 C119 1.453(5) .
C119 C120 1.377(4) .
C120 C121 1.458(5) .
C121 C131 1.385(5) .
C121 C122 1.445(5) .
C122 C123 1.395(5) .
C123 C124 1.419(5) .
C124 C132 1.388(5) .
C124 C125 1.449(5) .
C125 C126 1.376(5) .
C126 C127 1.460(5) .
C127 C128 1.390(5) .
C128 C132 1.455(5) .
C128 C129 1.458(5) .
C129 C130 1.439(5) .
C130 C131 1.443(5) .
C131 C132 1.443(5) .
C133 C134 1.376(5) .
C133 C138 1.385(4) .
C134 C135 1.380(5) .
C134 H134 0.9500 .
C135 C136 1.381(5) .
C135 H135 0.9500 .
C136 C137 1.368(5) .
C136 H136 0.9500 .
C137 C138 1.384(5) .
C137 H137 0.9500 .
C138 H138 0.9500 .
C139 C140 1.371(5) .
C139 C144 1.382(4) .
C140 C141 1.406(5) .
C140 H140 0.9500 .
C141 C142 1.362(5) .
C141 H141 0.9500 .
C142 C143 1.370(5) .
C142 H142 0.9500 .
C143 C144 1.378(5) .
C143 H143 0.9500 .
C144 H144 0.9500 .
C145 S1 1.526(4) .
C145 S2 1.538(4) .
C146 S4 1.499(5) .
C146 S3 1.519(5) .
C147 S5 1.328(10) .
C147 S6 1.681(11) .
S5 S5 1.258(8) 2_666
C149 O13 1.481(10) .
C149 C150 1.594(11) .
