#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/83/4108375.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_4108375
loop_
_publ_author_name
'Gaihong Zhang'
'Shaohua Huang'
'Zuo Xiao'
'Quan Chen'
'Liangbing Gan'
'Zheming Wang'
_publ_section_title
;
 Preparation of Azafullerene Derivatives from Fullerene-Mixed Peroxides
 and Single Crystal X-ray Structures of Azafulleroid and Azafullerene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12614
_journal_page_last               12615
_journal_paper_doi               10.1021/ja805072h
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C79.5 H41 N O10 S3'
_chemical_formula_weight         1266.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.5385(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0042(3)
_cell_length_b                   19.4639(3)
_cell_length_c                   17.5579(2)
_cell_measurement_reflns_used    45426
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     5640.88(15)
_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
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1377
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70097
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.001
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         9855
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1600
_refine_ls_R_factor_gt           0.0834
_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)+(0.1119P)²+8.7922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2391
_reflns_number_gt                5299
_reflns_number_total             9855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805072h_si_002.cif
_cod_data_source_block           07may16a
_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_cell_volume        5640.88(14)
_cod_original_formula_sum        'C79.50 H41 N O10 S3'
_cod_database_code               4108375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.3333(2) 0.46192(18) 0.9497(2) 0.0410(9) Uani 1 1 d .
O2 O 0.18197(19) 0.39812(16) 0.9327(2) 0.0345(8) Uani 1 1 d .
O3 O 0.31205(19) 0.48136(17) 0.7714(2) 0.0373(9) Uani 1 1 d .
O4 O 0.2871(2) 0.44885(18) 0.6899(2) 0.0467(10) Uani 1 1 d .
O5 O 0.17261(19) 0.57303(17) 1.08345(19) 0.0348(8) Uani 1 1 d .
O6 O 0.2332(2) 0.62828(17) 1.1222(2) 0.0372(9) Uani 1 1 d .
O7 O 0.34617(18) 0.69931(16) 0.8311(2) 0.0340(8) Uani 1 1 d .
O8 O 0.39125(19) 0.64101(18) 0.8170(2) 0.0392(9) Uani 1 1 d .
O9 O 0.27608(19) 0.73718(16) 1.0097(2) 0.0355(8) Uani 1 1 d .
O10 O 0.2581(2) 0.80963(17) 1.0176(2) 0.0427(9) Uani 1 1 d .
N1 N 0.2200(2) 0.51614(19) 0.9487(2) 0.0292(9) Uani 1 1 d .
C1 C 0.2856(3) 0.5074(3) 0.9227(3) 0.0311(12) Uani 1 1 d .
C2 C 0.2747(3) 0.5546(2) 0.8553(3) 0.0279(11) Uani 1 1 d .
C3 C 0.2463(3) 0.5226(2) 0.7714(3) 0.0295(11) Uani 1 1 d .
C4 C 0.1653(3) 0.4822(2) 0.7535(3) 0.0289(11) Uani 1 1 d .
C5 C 0.1288(3) 0.4614(2) 0.8057(3) 0.0294(12) Uani 1 1 d .
C6 C 0.1551(3) 0.4646(2) 0.9030(3) 0.0295(11) Uani 1 1 d .
C7 C 0.0770(3) 0.4864(2) 0.9094(3) 0.0290(11) Uani 1 1 d .
C8 C 0.0686(3) 0.5400(2) 0.9532(3) 0.0296(11) Uani 1 1 d .
C9 C 0.1381(3) 0.5896(3) 0.9974(3) 0.0300(11) Uani 1 1 d .
C10 C 0.1983(3) 0.5842(2) 0.9577(3) 0.0284(11) Uani 1 1 d .
C11 C 0.2276(3) 0.6376(2) 0.9289(3) 0.0232(10) Uani 1 1 d .
C12 C 0.2595(3) 0.6211(2) 0.8661(3) 0.0266(11) Uani 1 1 d .
C13 C 0.2646(3) 0.6745(2) 0.8060(3) 0.0282(11) Uani 1 1 d .
C14 C 0.2266(3) 0.6451(2) 0.7181(3) 0.0293(11) Uani 1 1 d .
C15 C 0.2157(3) 0.5764(3) 0.7022(3) 0.0302(12) Uani 1 1 d .
C16 C 0.1427(3) 0.5532(3) 0.6365(3) 0.0328(12) Uani 1 1 d .
C17 C 0.1124(3) 0.4950(2) 0.6665(3) 0.0314(12) Uani 1 1 d .
C18 C 0.0293(3) 0.4828(2) 0.6345(3) 0.0317(12) Uani 1 1 d .
C19 C -0.0056(3) 0.4585(2) 0.6891(3) 0.0293(11) Uani 1 1 d .
C20 C 0.0428(3) 0.4493(2) 0.7726(3) 0.0290(11) Uani 1 1 d .
C21 C 0.0111(3) 0.4652(2) 0.8342(3) 0.0273(11) Uani 1 1 d .
C22 C -0.0648(3) 0.4957(2) 0.8113(3) 0.0302(12) Uani 1 1 d .
C23 C -0.0737(3) 0.5526(3) 0.8587(3) 0.0326(12) Uani 1 1 d .
C24 C -0.0073(3) 0.5758(2) 0.9274(3) 0.0308(12) Uani 1 1 d .
C25 C 0.0084(3) 0.6480(2) 0.9415(3) 0.0305(12) Uani 1 1 d .
C26 C 0.0951(3) 0.6595(2) 0.9759(3) 0.0282(11) Uani 1 1 d .
C27 C 0.1264(3) 0.7142(2) 0.9515(3) 0.0282(11) Uani 1 1 d .
C28 C 0.2069(3) 0.7119(2) 0.9409(3) 0.0273(11) Uani 1 1 d .
C29 C 0.1852(3) 0.7531(2) 0.8603(3) 0.0277(11) Uani 1 1 d .
C30 C 0.2105(3) 0.7360(2) 0.7994(3) 0.0279(11) Uani 1 1 d .
C31 C 0.1611(3) 0.7495(2) 0.7135(3) 0.0291(11) Uani 1 1 d .
C32 C 0.1694(3) 0.6938(2) 0.6640(3) 0.0312(12) Uani 1 1 d .
C33 C 0.1032(3) 0.6719(3) 0.5951(3) 0.0326(12) Uani 1 1 d .
C34 C 0.0891(3) 0.5999(3) 0.5813(3) 0.0325(12) Uani 1 1 d .
C35 C 0.0021(3) 0.5875(3) 0.5502(3) 0.0335(12) Uani 1 1 d .
C36 C -0.0268(3) 0.5307(3) 0.5757(3) 0.0342(12) Uani 1 1 d .
C37 C -0.0983(3) 0.5345(3) 0.5948(3) 0.0337(12) Uani 1 1 d .
C38 C -0.0855(3) 0.4898(2) 0.6642(3) 0.0340(12) Uani 1 1 d .
C39 C -0.1139(3) 0.5086(2) 0.7246(3) 0.0334(12) Uani 1 1 d .
C40 C -0.1537(3) 0.5745(3) 0.7181(3) 0.0333(12) Uani 1 1 d .
C41 C -0.1290(3) 0.6018(3) 0.8010(3) 0.0317(12) Uani 1 1 d .
C42 C -0.1151(3) 0.6717(3) 0.8148(3) 0.0348(13) Uani 1 1 d .
C43 C -0.0447(3) 0.6956(2) 0.8871(3) 0.0315(12) Uani 1 1 d .
C44 C -0.0118(3) 0.7547(2) 0.8628(3) 0.0315(12) Uani 1 1 d .
C45 C 0.0724(3) 0.7624(2) 0.8931(3) 0.0316(12) Uani 1 1 d .
C46 C 0.1086(3) 0.7864(2) 0.8383(3) 0.0282(11) Uani 1 1 d .
C47 C 0.0616(3) 0.8022(2) 0.7564(3) 0.0325(12) Uani 1 1 d .
C48 C 0.0878(3) 0.7832(2) 0.6919(3) 0.0299(12) Uani 1 1 d .
C49 C 0.0181(3) 0.7605(3) 0.6204(3) 0.0348(12) Uani 1 1 d .
C50 C 0.0247(3) 0.7053(3) 0.5729(3) 0.0355(13) Uani 1 1 d .
C51 C -0.0372(3) 0.6533(3) 0.5453(3) 0.0343(12) Uani 1 1 d .
C52 C -0.1050(3) 0.6584(3) 0.5646(3) 0.0363(13) Uani 1 1 d .
C53 C -0.1363(3) 0.5980(3) 0.5894(3) 0.0340(12) Uani 1 1 d .
C54 C -0.1647(3) 0.6185(3) 0.6524(3) 0.0388(13) Uani 1 1 d .
C55 C -0.1498(3) 0.6917(3) 0.6674(3) 0.0362(13) Uani 1 1 d .
C56 C -0.1253(3) 0.7176(3) 0.7469(3) 0.0356(13) Uani 1 1 d .
C57 C -0.0618(3) 0.7685(2) 0.7768(3) 0.0355(13) Uani 1 1 d .
C58 C -0.0265(3) 0.7922(2) 0.7241(3) 0.0344(12) Uani 1 1 d .
C59 C -0.0523(3) 0.7658(2) 0.6407(3) 0.0353(13) Uani 1 1 d .
C60 C -0.1132(3) 0.7158(3) 0.6129(3) 0.0331(12) Uani 1 1 d .
C61 C 0.1894(4) 0.3852(3) 1.0163(3) 0.0467(15) Uani 1 1 d .
H61A H 0.1358 0.3735 1.0160 0.056 Uiso 1 1 calc R
H61B H 0.2098 0.4268 1.0508 0.056 Uiso 1 1 calc R
C62 C 0.2464(4) 0.3275(3) 1.0514(4) 0.0665(19) Uani 1 1 d .
H62A H 0.2513 0.3179 1.1080 0.100 Uiso 1 1 calc R
H62B H 0.2996 0.3398 1.0526 0.100 Uiso 1 1 calc R
H62C H 0.2259 0.2865 1.0169 0.100 Uiso 1 1 calc R
C63 C 0.3203(4) 0.3802(3) 0.7035(4) 0.0550(17) Uani 1 1 d .
C64 C 0.3019(5) 0.3570(4) 0.6156(5) 0.101(3) Uani 1 1 d .
H64A H 0.2431 0.3551 0.5841 0.151 Uiso 1 1 calc R
H64B H 0.3251 0.3113 0.6167 0.151 Uiso 1 1 calc R
H64C H 0.3256 0.3895 0.5890 0.151 Uiso 1 1 calc R
C65 C 0.4098(4) 0.3826(4) 0.7531(5) 0.108(3) Uani 1 1 d .
H65A H 0.4355 0.4093 0.7229 0.163 Uiso 1 1 calc R
H65B H 0.4316 0.3358 0.7620 0.163 Uiso 1 1 calc R
H65C H 0.4209 0.4044 0.8069 0.163 Uiso 1 1 calc R
C66 C 0.2777(7) 0.3385(4) 0.7468(8) 0.145(5) Uani 1 1 d .
H66A H 0.2194 0.3375 0.7124 0.217 Uiso 1 1 calc R
H66B H 0.2872 0.3594 0.8006 0.217 Uiso 1 1 calc R
H66C H 0.2989 0.2914 0.7553 0.217 Uiso 1 1 calc R
C67 C 0.3048(3) 0.5974(3) 1.1868(3) 0.0368(13) Uani 1 1 d .
C68 C 0.3476(4) 0.5511(3) 1.1473(4) 0.0625(18) Uani 1 1 d .
H68A H 0.3145 0.5101 1.1244 0.094 Uiso 1 1 calc R
H68B H 0.4004 0.5373 1.1894 0.094 Uiso 1 1 calc R
H68C H 0.3555 0.5760 1.1026 0.094 Uiso 1 1 calc R
C69 C 0.3545(3) 0.6601(3) 1.2226(4) 0.0565(17) Uani 1 1 d .
H69A H 0.3686 0.6824 1.1802 0.085 Uiso 1 1 calc R
H69B H 0.4041 0.6469 1.2699 0.085 Uiso 1 1 calc R
H69C H 0.3233 0.6921 1.2415 0.085 Uiso 1 1 calc R
C70 C 0.2806(4) 0.5607(4) 1.2484(4) 0.0606(18) Uani 1 1 d .
H70A H 0.2488 0.5198 1.2223 0.091 Uiso 1 1 calc R
H70B H 0.2479 0.5914 1.2669 0.091 Uiso 1 1 calc R
H70C H 0.3293 0.5468 1.2964 0.091 Uiso 1 1 calc R
C71 C 0.4724(3) 0.6424(3) 0.8819(4) 0.0452(14) Uani 1 1 d .
C72 C 0.5132(4) 0.7094(3) 0.8738(5) 0.072(2) Uani 1 1 d .
H72A H 0.5116 0.7130 0.8176 0.109 Uiso 1 1 calc R
H72B H 0.5696 0.7096 0.9142 0.109 Uiso 1 1 calc R
H72C H 0.4844 0.7485 0.8846 0.109 Uiso 1 1 calc R
C73 C 0.5092(4) 0.5805(3) 0.8548(4) 0.0636(18) Uani 1 1 d .
H73A H 0.5085 0.5893 0.7996 0.095 Uiso 1 1 calc R
H73B H 0.4773 0.5393 0.8530 0.095 Uiso 1 1 calc R
H73C H 0.5652 0.5736 0.8946 0.095 Uiso 1 1 calc R
C74 C 0.4728(4) 0.6328(4) 0.9663(4) 0.0647(19) Uani 1 1 d .
H74A H 0.4461 0.5893 0.9681 0.097 Uiso 1 1 calc R
H74B H 0.4438 0.6709 0.9786 0.097 Uiso 1 1 calc R
H74C H 0.5289 0.6318 1.0076 0.097 Uiso 1 1 calc R
C75 C 0.3309(3) 0.8502(3) 1.0342(3) 0.0432(14) Uani 1 1 d .
C76 C 0.2998(4) 0.9219(3) 1.0380(5) 0.079(2) Uani 1 1 d .
H76A H 0.2576 0.9339 0.9838 0.118 Uiso 1 1 calc R
H76B H 0.3446 0.9548 1.0524 0.118 Uiso 1 1 calc R
H76C H 0.2772 0.9234 1.0803 0.118 Uiso 1 1 calc R
C77 C 0.3953(4) 0.8294(4) 1.1155(4) 0.071(2) Uani 1 1 d .
H77A H 0.3750 0.8345 1.1593 0.107 Uiso 1 1 calc R
H77B H 0.4430 0.8586 1.1280 0.107 Uiso 1 1 calc R
H77C H 0.4101 0.7813 1.1126 0.107 Uiso 1 1 calc R
C78 C 0.3583(4) 0.8438(3) 0.9630(4) 0.0614(18) Uani 1 1 d .
H78A H 0.3141 0.8580 0.9111 0.092 Uiso 1 1 calc R
H78B H 0.3728 0.7960 0.9583 0.092 Uiso 1 1 calc R
H78C H 0.4055 0.8733 0.9739 0.092 Uiso 1 1 calc R
C79 C 0.3696(6) 0.3386(9) 0.3603(7) 0.113(4) Uani 0.80 1 d PU
C80 C 0.394(5) 0.396(5) 0.372(5) 0.186(15) Uani 0.20 1 d PU
C81 C 0.5000 0.5000 0.5000 0.39(3) Uani 1 2 d SU
S1 S 0.35835(19) 0.36809(19) 0.2783(2) 0.1451(12) Uani 1 1 d U
S2 S 0.3793(3) 0.3094(5) 0.4387(4) 0.236(3) Uani 0.80 1 d PU
S3 S 0.3986(11) 0.4220(14) 0.4501(13) 0.316(9) Uani 0.40 1 d PU
S4 S 0.5002(4) 0.5173(4) 0.4167(5) 0.273(4) Uani 0.80 1 d PU
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
_geom_angle_site_symmetry_3
C6 O2 C61 114.6(4) . .
C3 O3 O4 108.1(3) . .
C63 O4 O3 107.1(4) . .
C9 O5 O6 104.6(3) . .
C67 O6 O5 108.4(3) . .
C13 O7 O8 104.7(3) . .
C71 O8 O7 107.7(3) . .
C28 O9 O10 105.0(3) . .
C75 O10 O9 109.0(3) . .
C10 N1 C1 116.6(4) . .
C10 N1 C6 119.7(4) . .
C1 N1 C6 108.2(3) . .
O1 C1 N1 121.1(5) . .
O1 C1 C2 129.5(5) . .
N1 C1 C2 108.9(4) . .
C12 C2 C1 117.5(4) . .
C12 C2 C3 122.1(4) . .
C1 C2 C3 115.0(4) . .
O3 C3 C2 106.1(4) . .
O3 C3 C15 114.9(4) . .
C2 C3 C15 111.7(4) . .
O3 C3 C4 114.9(4) . .
C2 C3 C4 109.3(4) . .
C15 C3 C4 99.9(4) . .
C5 C4 C17 117.3(4) . .
C5 C4 C3 131.4(4) . .
C17 C4 C3 106.7(4) . .
C4 C5 C20 119.9(4) . .
C4 C5 C6 133.4(4) . .
C20 C5 C6 104.7(4) . .
O2 C6 N1 109.7(4) . .
O2 C6 C7 115.0(4) . .
N1 C6 C7 108.6(4) . .
O2 C6 C5 106.0(4) . .
N1 C6 C5 115.9(4) . .
C7 C6 C5 101.8(4) . .
C8 C7 C21 120.7(4) . .
C8 C7 C6 125.5(4) . .
C21 C7 C6 107.5(4) . .
C7 C8 C24 120.4(4) . .
C7 C8 C9 121.9(4) . .
C24 C8 C9 109.8(4) . .
O5 C9 C10 112.7(4) . .
O5 C9 C8 108.6(4) . .
C10 C9 C8 108.3(4) . .
O5 C9 C26 115.2(4) . .
C10 C9 C26 109.4(4) . .
C8 C9 C26 101.8(4) . .
C11 C10 N1 121.0(4) . .
C11 C10 C9 125.3(4) . .
N1 C10 C9 113.6(4) . .
C10 C11 C12 116.1(4) . .
C10 C11 C28 121.6(4) . .
C12 C11 C28 120.0(4) . .
C2 C12 C11 118.5(4) . .
C2 C12 C13 119.2(4) . .
C11 C12 C13 121.7(4) . .
O7 C13 C12 110.9(4) . .
O7 C13 C30 107.7(4) . .
C12 C13 C30 112.3(4) . .
O7 C13 C14 115.2(4) . .
C12 C13 C14 108.7(4) . .
C30 C13 C14 101.8(4) . .
C15 C14 C32 120.2(4) . .
C15 C14 C13 122.9(4) . .
C32 C14 C13 109.4(4) . .
C14 C15 C16 119.0(4) . .
C14 C15 C3 122.2(4) . .
C16 C15 C3 110.3(4) . .
C34 C16 C15 120.8(4) . .
C34 C16 C17 120.4(4) . .
C15 C16 C17 108.2(4) . .
C18 C17 C16 119.2(5) . .
C18 C17 C4 122.6(4) . .
C16 C17 C4 109.3(4) . .
C17 C18 C19 118.5(4) . .
C17 C18 C36 120.4(5) . .
C19 C18 C36 108.8(4) . .
C20 C19 C18 119.8(4) . .
C20 C19 C38 120.0(4) . .
C18 C19 C38 107.9(4) . .
C19 C20 C5 121.8(4) . .
C19 C20 C21 119.6(4) . .
C5 C20 C21 110.2(4) . .
C22 C21 C7 119.7(4) . .
C22 C21 C20 120.7(4) . .
C7 C21 C20 108.7(4) . .
C21 C22 C23 119.1(4) . .
C21 C22 C39 119.6(4) . .
C23 C22 C39 108.3(4) . .
C24 C23 C22 119.8(4) . .
C24 C23 C41 120.0(4) . .
C22 C23 C41 108.0(4) . .
C23 C24 C8 119.8(4) . .
C23 C24 C25 120.6(4) . .
C8 C24 C25 108.8(4) . .
C43 C25 C24 119.8(4) . .
C43 C25 C26 120.7(4) . .
C24 C25 C26 109.2(4) . .
C27 C26 C25 120.4(4) . .
C27 C26 C9 122.9(4) . .
C25 C26 C9 108.6(4) . .
C26 C27 C45 119.3(4) . .
C26 C27 C28 123.3(4) . .
C45 C27 C28 109.5(4) . .
O9 C28 C11 105.3(3) . .
O9 C28 C27 115.6(4) . .
C11 C28 C27 109.8(4) . .
O9 C28 C29 114.4(4) . .
C11 C28 C29 110.7(4) . .
C27 C28 C29 101.1(4) . .
C30 C29 C46 119.2(4) . .
C30 C29 C28 123.7(4) . .
C46 C29 C28 110.4(4) . .
C29 C30 C31 121.3(4) . .
C29 C30 C13 122.6(4) . .
C31 C30 C13 109.5(4) . .
C48 C31 C32 120.7(4) . .
C48 C31 C30 119.8(4) . .
C32 C31 C30 109.1(4) . .
C33 C32 C31 120.1(4) . .
C33 C32 C14 120.9(4) . .
C31 C32 C14 108.6(4) . .
C32 C33 C34 118.9(4) . .
C32 C33 C50 120.0(4) . .
C34 C33 C50 107.7(4) . .
C16 C34 C33 119.6(4) . .
C16 C34 C35 119.5(4) . .
C33 C34 C35 108.5(4) . .
C36 C35 C51 119.5(5) . .
C36 C35 C34 120.2(5) . .
C51 C35 C34 107.6(4) . .
C35 C36 C18 120.1(5) . .
C35 C36 C37 121.3(5) . .
C18 C36 C37 107.2(4) . .
C53 C37 C38 120.1(5) . .
C53 C37 C36 118.9(5) . .
C38 C37 C36 107.8(4) . .
C39 C38 C37 120.0(4) . .
C39 C38 C19 119.8(4) . .
C37 C38 C19 108.2(4) . .
C38 C39 C22 119.9(4) . .
C38 C39 C40 119.3(5) . .
C22 C39 C40 108.2(4) . .
C54 C40 C41 119.8(5) . .
C54 C40 C39 121.0(5) . .
C41 C40 C39 107.6(4) . .
C42 C41 C40 119.9(5) . .
C42 C41 C23 119.9(4) . .
C40 C41 C23 107.9(4) . .
C41 C42 C56 120.6(5) . .
C41 C42 C43 119.7(5) . .
C56 C42 C43 107.4(4) . .
C25 C43 C44 118.9(4) . .
C25 C43 C42 120.0(4) . .
C44 C43 C42 108.3(4) . .
C45 C44 C43 119.0(4) . .
C45 C44 C57 120.5(4) . .
C43 C44 C57 107.6(4) . .
C44 C45 C46 119.5(4) . .
C44 C45 C27 121.4(4) . .
C46 C45 C27 109.3(4) . .
C47 C46 C29 120.4(4) . .
C47 C46 C45 121.0(4) . .
C29 C46 C45 108.5(4) . .
C46 C47 C48 120.3(4) . .
C46 C47 C58 119.4(5) . .
C48 C47 C58 107.8(4) . .
C31 C48 C47 118.9(4) . .
C31 C48 C49 119.7(4) . .
C47 C48 C49 108.5(4) . .
C50 C49 C48 120.2(4) . .
C50 C49 C59 119.5(5) . .
C48 C49 C59 107.8(4) . .
C49 C50 C51 120.2(5) . .
C49 C50 C33 119.2(5) . .
C51 C50 C33 108.3(4) . .
C52 C51 C50 120.3(5) . .
C52 C51 C35 120.1(5) . .
C50 C51 C35 107.9(4) . .
C51 C52 C53 120.1(5) . .
C51 C52 C60 120.1(5) . .
C53 C52 C60 108.0(4) . .
C37 C53 C52 120.1(5) . .
C37 C53 C54 120.2(5) . .
C52 C53 C54 107.8(4) . .
C40 C54 C53 119.3(5) . .
C40 C54 C55 120.0(5) . .
C53 C54 C55 108.2(5) . .
C56 C55 C60 120.4(5) . .
C56 C55 C54 120.2(5) . .
C60 C55 C54 107.5(4) . .
C55 C56 C42 119.5(5) . .
C55 C56 C57 120.4(5) . .
C42 C56 C57 107.7(4) . .
C58 C57 C44 119.8(4) . .
C58 C57 C56 119.3(5) . .
C44 C57 C56 109.1(4) . .
C57 C58 C59 120.6(5) . .
C57 C58 C47 119.8(5) . .
C59 C58 C47 107.5(4) . .
C60 C59 C58 119.5(5) . .
C60 C59 C49 120.3(5) . .
C58 C59 C49 108.3(4) . .
C59 C60 C55 119.9(5) . .
C59 C60 C52 119.5(4) . .
C55 C60 C52 108.6(4) . .
O2 C61 C62 108.9(5) . .
O2 C61 H61A 109.9 . .
C62 C61 H61A 109.9 . .
O2 C61 H61B 109.9 . .
C62 C61 H61B 109.9 . .
H61A C61 H61B 108.3 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O4 C63 C65 110.3(5) . .
O4 C63 C64 101.6(5) . .
C65 C63 C64 110.5(6) . .
O4 C63 C66 108.6(5) . .
C65 C63 C66 111.6(8) . .
C64 C63 C66 113.8(7) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C63 C66 H66A 109.5 . .
C63 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C63 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O6 C67 C69 100.7(4) . .
O6 C67 C70 109.6(4) . .
C69 C67 C70 112.5(5) . .
O6 C67 C68 109.9(4) . .
C69 C67 C68 110.4(5) . .
C70 C67 C68 113.1(5) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O8 C71 C74 112.5(4) . .
O8 C71 C72 108.2(5) . .
C74 C71 C72 112.8(5) . .
O8 C71 C73 99.5(4) . .
C74 C71 C73 112.2(5) . .
C72 C71 C73 110.9(5) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C71 C74 H74A 109.5 . .
C71 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C71 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O10 C75 C77 109.7(5) . .
O10 C75 C76 101.0(4) . .
C77 C75 C76 111.6(5) . .
O10 C75 C78 110.6(4) . .
C77 C75 C78 112.4(5) . .
C76 C75 C78 111.0(5) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C75 C77 H77A 109.5 . .
C75 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C75 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C75 C78 H78A 109.5 . .
C75 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C75 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C80 C79 S2 108(4) . .
C80 C79 S1 72(4) . .
S2 C79 S1 179.1(13) . .
C80 C79 S3 38(4) . .
S2 C79 S3 72.4(9) . .
S1 C79 S3 108.3(12) . .
C79 C80 S3 111(7) . .
C79 C80 S1 62(4) . .
S3 C80 S1 161(6) . .
C79 C80 S2 40(3) . .
S3 C80 S2 74(4) . .
S1 C80 S2 102(5) . .
S4 C81 S4 180.000(1) 3_666 .
S4 C81 S3 95.1(6) 3_666 3_666
S4 C81 S3 84.9(6) . 3_666
S4 C81 S3 84.9(6) 3_666 .
S4 C81 S3 95.1(6) . .
S3 C81 S3 180.000(2) 3_666 .
C79 S1 C80 45(4) . .
C79 S2 C80 32(2) . .
C79 S2 S3 69.5(8) . .
C80 S2 S3 39(2) . .
C80 S3 C79 31(4) . .
C80 S3 S2 68(4) . .
C79 S3 S2 38.1(6) . .
C80 S3 C81 109(4) . .
C79 S3 C81 134.7(10) . .
S2 S3 C81 140.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.192(5) .
O2 C6 1.406(5) .
O2 C61 1.443(6) .
O3 C3 1.430(5) .
O3 O4 1.462(5) .
O4 C63 1.444(6) .
O5 C9 1.422(5) .
O5 O6 1.489(4) .
O6 C67 1.462(6) .
O7 C13 1.437(5) .
O7 O8 1.473(4) .
O8 C71 1.451(6) .
O9 C28 1.433(5) .
O9 O10 1.466(5) .
O10 C75 1.456(6) .
N1 C10 1.407(6) .
N1 C1 1.436(6) .
N1 C6 1.506(6) .
C1 C2 1.450(7) .
C2 C12 1.351(6) .
C2 C3 1.490(7) .
C3 C15 1.530(7) .
C3 C4 1.574(7) .
C4 C5 1.384(7) .
C4 C17 1.464(7) .
C5 C20 1.439(7) .
C5 C6 1.581(7) .
C6 C7 1.516(7) .
C7 C8 1.340(7) .
C7 C21 1.439(7) .
C8 C24 1.436(7) .
C8 C9 1.524(7) .
C9 C10 1.509(6) .
C9 C26 1.537(7) .
C10 C11 1.352(6) .
C11 C12 1.468(6) .
C11 C28 1.529(6) .
C12 C13 1.510(6) .
C13 C30 1.519(7) .
C13 C14 1.528(7) .
C14 C15 1.363(7) .
C14 C32 1.443(7) .
C15 C16 1.433(7) .
C16 C34 1.395(7) .
C16 C17 1.446(7) .
C17 C18 1.392(7) .
C18 C19 1.421(7) .
C18 C36 1.456(7) .
C19 C20 1.386(7) .
C19 C38 1.458(7) .
C20 C21 1.444(6) .
C21 C22 1.394(6) .
C22 C23 1.431(7) .
C22 C39 1.444(7) .
C23 C24 1.392(7) .
C23 C41 1.460(7) .
C24 C25 1.436(7) .
C25 C43 1.399(7) .
C25 C26 1.448(7) .
C26 C27 1.351(7) .
C27 C45 1.443(7) .
C27 C28 1.534(7) .
C28 C29 1.535(7) .
C29 C30 1.360(7) .
C29 C46 1.429(6) .
C30 C31 1.437(6) .
C31 C48 1.384(6) .
C31 C32 1.434(7) .
C32 C33 1.383(7) .
C33 C34 1.428(7) .
C33 C50 1.461(7) .
C34 C35 1.458(7) .
C35 C36 1.371(7) .
C35 C51 1.450(7) .
C36 C37 1.457(7) .
C37 C53 1.397(7) .
C37 C38 1.439(7) .
C38 C39 1.399(7) .
C39 C40 1.451(7) .
C40 C54 1.384(7) .
C40 C41 1.444(7) .
C41 C42 1.386(7) .
C42 C56 1.443(7) .
C42 C43 1.466(7) .
C43 C44 1.436(7) .
C44 C45 1.400(7) .
C44 C57 1.440(7) .
C45 C46 1.439(7) .
C46 C47 1.382(7) .
C47 C48 1.438(7) .
C47 C58 1.467(7) .
C48 C49 1.445(7) .
C49 C50 1.394(7) .
C49 C59 1.452(7) .
C50 C51 1.439(7) .
C51 C52 1.394(7) .
C52 C53 1.443(7) .
C52 C60 1.446(7) .
C53 C54 1.448(7) .
C54 C55 1.454(7) .
C55 C56 1.381(7) .
C55 C60 1.439(7) .
C56 C57 1.444(7) .
C57 C58 1.394(7) .
C58 C59 1.443(7) .
C59 C60 1.399(7) .
C61 C62 1.478(8) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C65 1.495(9) .
C63 C64 1.513(9) .
C63 C66 1.515(11) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C69 1.495(7) .
C67 C70 1.501(8) .
C67 C68 1.521(7) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C74 1.490(8) .
C71 C72 1.531(8) .
C71 C73 1.538(8) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C77 1.492(8) .
C75 C76 1.515(8) .
C75 C78 1.520(8) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 C80 1.19(10) .
C79 S2 1.433(12) .
C79 S1 1.488(12) .
C79 S3 2.18(3) .
C80 S3 1.44(8) .
C80 S1 1.60(9) .
C80 S2 2.13(10) .
C81 S4 1.502(9) 3_666
C81 S4 1.502(9) .
C81 S3 2.26(3) 3_666
C81 S3 2.26(3) .
S2 S3 2.21(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C3 O3 O4 C63 -142.0(4) .
C9 O5 O6 C67 -140.9(4) .
C13 O7 O8 C71 -145.0(4) .
C28 O9 O10 C75 -138.2(4) .
C10 N1 C1 O1 143.0(5) .
C6 N1 C1 O1 -78.6(5) .
C10 N1 C1 C2 -44.4(5) .
C6 N1 C1 C2 94.1(4) .
O1 C1 C2 C12 -138.8(5) .
N1 C1 C2 C12 49.3(5) .
O1 C1 C2 C3 66.5(7) .
N1 C1 C2 C3 -105.3(4) .
O4 O3 C3 C2 -179.8(3) .
O4 O3 C3 C15 -55.9(5) .
O4 O3 C3 C4 59.3(5) .
C12 C2 C3 O3 137.9(4) .
C1 C2 C3 O3 -68.7(5) .
C12 C2 C3 C15 12.0(6) .
C1 C2 C3 C15 165.4(4) .
C12 C2 C3 C4 -97.7(5) .
C1 C2 C3 C4 55.7(5) .
O3 C3 C4 C5 104.4(5) .
C2 C3 C4 C5 -14.7(7) .
C15 C3 C4 C5 -132.1(5) .
O3 C3 C4 C17 -101.2(4) .
C2 C3 C4 C17 139.7(4) .
C15 C3 C4 C17 22.3(4) .
C17 C4 C5 C20 3.8(6) .
C3 C4 C5 C20 156.0(4) .
C17 C4 C5 C6 -157.4(5) .
C3 C4 C5 C6 -5.1(8) .
C61 O2 C6 N1 69.2(5) .
C61 O2 C6 C7 -53.5(5) .
C61 O2 C6 C5 -165.0(4) .
C10 N1 C6 O2 -152.8(4) .
C1 N1 C6 O2 70.3(5) .
C10 N1 C6 C7 -26.4(5) .
C1 N1 C6 C7 -163.3(4) .
C10 N1 C6 C5 87.4(5) .
C1 N1 C6 C5 -49.6(5) .
C4 C5 C6 O2 -101.7(6) .
C20 C5 C6 O2 95.2(4) .
C4 C5 C6 N1 20.2(7) .
C20 C5 C6 N1 -142.9(4) .
C4 C5 C6 C7 137.8(5) .
C20 C5 C6 C7 -25.3(4) .
O2 C6 C7 C8 119.1(5) .
N1 C6 C7 C8 -4.2(6) .
C5 C6 C7 C8 -126.9(5) .
O2 C6 C7 C21 -88.9(5) .
N1 C6 C7 C21 147.8(4) .
C5 C6 C7 C21 25.1(4) .
C21 C7 C8 C24 2.1(7) .
C6 C7 C8 C24 150.7(4) .
C21 C7 C8 C9 -143.6(5) .
C6 C7 C8 C9 5.0(7) .
O6 O5 C9 C10 65.9(4) .
O6 O5 C9 C8 -174.1(3) .
O6 O5 C9 C26 -60.7(4) .
C7 C8 C9 O5 -101.7(5) .
C24 C8 C9 O5 109.3(4) .
C7 C8 C9 C10 21.0(6) .
C24 C8 C9 C10 -128.0(4) .
C7 C8 C9 C26 136.3(5) .
C24 C8 C9 C26 -12.7(5) .
C1 N1 C10 C11 11.6(6) .
C6 N1 C10 C11 -121.9(5) .
C1 N1 C10 C9 -171.1(4) .
C6 N1 C10 C9 55.4(5) .
O5 C9 C10 C11 -111.7(5) .
C8 C9 C10 C11 128.2(5) .
C26 C9 C10 C11 17.9(6) .
O5 C9 C10 N1 71.2(5) .
C8 C9 C10 N1 -49.0(5) .
C26 C9 C10 N1 -159.2(4) .
N1 C10 C11 C12 19.4(6) .
C9 C10 C11 C12 -157.6(4) .
N1 C10 C11 C28 -177.8(4) .
C9 C10 C11 C28 5.2(7) .
C1 C2 C12 C11 -20.7(6) .
C3 C2 C12 C11 132.0(4) .
C1 C2 C12 C13 167.6(4) .
C3 C2 C12 C13 -39.6(6) .
C10 C11 C12 C2 -14.8(6) .
C28 C11 C12 C2 -177.9(4) .
C10 C11 C12 C13 156.6(4) .
C28 C11 C12 C13 -6.5(6) .
O8 O7 C13 C12 69.9(4) .
O8 O7 C13 C30 -166.9(3) .
O8 O7 C13 C14 -54.2(4) .
C2 C12 C13 O7 -86.6(5) .
C11 C12 C13 O7 102.1(5) .
C2 C12 C13 C30 152.9(4) .
C11 C12 C13 C30 -18.5(6) .
C2 C12 C13 C14 41.1(5) .
C11 C12 C13 C14 -130.3(4) .
O7 C13 C14 C15 105.9(5) .
C12 C13 C14 C15 -19.3(6) .
C30 C13 C14 C15 -137.9(4) .
O7 C13 C14 C32 -104.5(4) .
C12 C13 C14 C32 130.3(4) .
C30 C13 C14 C32 11.7(5) .
C32 C14 C15 C16 -6.1(7) .
C13 C14 C15 C16 140.4(4) .
C32 C14 C15 C3 -151.1(4) .
C13 C14 C15 C3 -4.6(7) .
O3 C3 C15 C14 -110.8(5) .
C2 C3 C15 C14 10.1(6) .
C4 C3 C15 C14 125.6(4) .
O3 C3 C15 C16 101.6(4) .
C2 C3 C15 C16 -137.6(4) .
C4 C3 C15 C16 -22.0(5) .
C14 C15 C16 C34 9.6(7) .
C3 C15 C16 C34 158.4(4) .
C14 C15 C16 C17 -135.1(4) .
C3 C15 C16 C17 13.7(5) .
C34 C16 C17 C18 5.3(7) .
C15 C16 C17 C18 150.1(4) .
C34 C16 C17 C4 -142.9(4) .
C15 C16 C17 C4 1.9(5) .
C5 C4 C17 C18 -4.3(7) .
C3 C4 C17 C18 -162.9(4) .
C5 C4 C17 C16 142.6(4) .
C3 C4 C17 C16 -16.0(5) .
C16 C17 C18 C19 -142.3(5) .
C4 C17 C18 C19 1.6(7) .
C16 C17 C18 C36 -4.2(7) .
C4 C17 C18 C36 139.7(5) .
C17 C18 C19 C20 1.6(7) .
C36 C18 C19 C20 -140.9(4) .
C17 C18 C19 C38 143.8(4) .
C36 C18 C19 C38 1.3(5) .
C18 C19 C20 C5 -2.1(7) .
C38 C19 C20 C5 -139.7(5) .
C18 C19 C20 C21 143.0(4) .
C38 C19 C20 C21 5.4(7) .
C4 C5 C20 C19 -0.7(7) .
C6 C5 C20 C19 165.2(4) .
C4 C5 C20 C21 -148.7(4) .
C6 C5 C20 C21 17.2(5) .
C8 C7 C21 C22 -6.9(7) .
C6 C7 C21 C22 -160.5(4) .
C8 C7 C21 C20 137.7(5) .
C6 C7 C21 C20 -15.9(5) .
C19 C20 C21 C22 -6.0(7) .
C5 C20 C21 C22 142.7(4) .
C19 C20 C21 C7 -150.2(4) .
C5 C20 C21 C7 -1.4(5) .
C7 C21 C22 C23 6.3(7) .
C20 C21 C22 C23 -134.0(5) .
C7 C21 C22 C39 143.2(4) .
C20 C21 C22 C39 2.9(7) .
C21 C22 C23 C24 -1.1(7) .
C39 C22 C23 C24 -142.4(5) .
C21 C22 C23 C41 141.3(4) .
C39 C22 C23 C41 0.0(5) .
C22 C23 C24 C8 -3.6(7) .
C41 C23 C24 C8 -141.5(5) .
C22 C23 C24 C25 136.8(5) .
C41 C23 C24 C25 -1.1(7) .
C7 C8 C24 C23 3.1(7) .
C9 C8 C24 C23 152.6(4) .
C7 C8 C24 C25 -141.4(5) .
C9 C8 C24 C25 8.0(5) .
C23 C24 C25 C43 1.9(7) .
C8 C24 C25 C43 146.1(4) .
C23 C24 C25 C26 -143.6(5) .
C8 C24 C25 C26 0.7(5) .
C43 C25 C26 C27 -4.6(7) .
C24 C25 C26 C27 140.5(4) .
C43 C25 C26 C9 -154.1(4) .
C24 C25 C26 C9 -9.0(5) .
O5 C9 C26 C27 107.0(5) .
C10 C9 C26 C27 -21.2(6) .
C8 C9 C26 C27 -135.7(5) .
O5 C9 C26 C25 -104.4(4) .
C10 C9 C26 C25 127.4(4) .
C8 C9 C26 C25 12.9(5) .
C25 C26 C27 C45 2.2(7) .
C9 C26 C27 C45 147.2(4) .
C25 C26 C27 C28 -143.5(4) .
C9 C26 C27 C28 1.5(7) .
O10 O9 C28 C11 176.5(3) .
O10 O9 C28 C27 -62.2(4) .
O10 O9 C28 C29 54.7(4) .
C10 C11 C28 O9 100.5(5) .
C12 C11 C28 O9 -97.4(4) .
C10 C11 C28 C27 -24.6(6) .
C12 C11 C28 C27 137.5(4) .
C10 C11 C28 C29 -135.4(4) .
C12 C11 C28 C29 26.7(5) .
C26 C27 C28 O9 -97.5(5) .
C45 C27 C28 O9 113.9(4) .
C26 C27 C28 C11 21.4(6) .
C45 C27 C28 C11 -127.2(4) .
C26 C27 C28 C29 138.4(5) .
C45 C27 C28 C29 -10.2(5) .
O9 C28 C29 C30 95.0(5) .
C11 C28 C29 C30 -23.7(6) .
C27 C28 C29 C30 -140.0(4) .
O9 C28 C29 C46 -114.0(4) .
C11 C28 C29 C46 127.2(4) .
C27 C28 C29 C46 10.9(5) .
C46 C29 C30 C31 -1.3(7) .
C28 C29 C30 C31 147.3(4) .
C46 C29 C30 C13 -149.7(4) .
C28 C29 C30 C13 -1.2(7) .
O7 C13 C30 C29 -99.6(5) .
C12 C13 C30 C29 22.7(6) .
C14 C13 C30 C29 138.8(4) .
O7 C13 C30 C31 108.7(4) .
C12 C13 C30 C31 -129.0(4) .
C14 C13 C30 C31 -12.9(5) .
C29 C30 C31 C48 2.8(7) .
C13 C30 C31 C48 155.0(4) .
C29 C30 C31 C32 -142.3(4) .
C13 C30 C31 C32 9.8(5) .
C48 C31 C32 C33 -1.7(7) .
C30 C31 C32 C33 143.1(4) .
C48 C31 C32 C14 -146.8(4) .
C30 C31 C32 C14 -2.0(5) .
C15 C14 C32 C33 -0.7(7) .
C13 C14 C32 C33 -151.3(4) .
C15 C14 C32 C31 144.0(4) .
C13 C14 C32 C31 -6.5(5) .
C31 C32 C33 C34 -136.5(5) .
C14 C32 C33 C34 4.4(7) .
C31 C32 C33 C50 -0.3(7) .
C14 C32 C33 C50 140.5(5) .
C15 C16 C34 C33 -5.9(7) .
C17 C16 C34 C33 134.4(5) .
C15 C16 C34 C35 -143.9(5) .
C17 C16 C34 C35 -3.5(7) .
C32 C33 C34 C16 -1.0(7) .
C50 C33 C34 C16 -141.9(5) .
C32 C33 C34 C35 141.1(4) .
C50 C33 C34 C35 0.1(5) .
C16 C34 C35 C36 0.6(7) .
C33 C34 C35 C36 -141.5(5) .
C16 C34 C35 C51 142.0(4) .
C33 C34 C35 C51 -0.1(5) .
C51 C35 C36 C18 -136.4(5) .
C34 C35 C36 C18 0.5(7) .
C51 C35 C36 C37 2.5(7) .
C34 C35 C36 C37 139.4(5) .
C17 C18 C36 C35 1.4(7) .
C19 C18 C36 C35 143.1(5) .
C17 C18 C36 C37 -142.7(5) .
C19 C18 C36 C37 -0.9(5) .
C35 C36 C37 C53 -2.1(7) .
C18 C36 C37 C53 141.4(5) .
C35 C36 C37 C38 -143.3(5) .
C18 C36 C37 C38 0.2(5) .
C53 C37 C38 C39 2.6(7) .
C36 C37 C38 C39 143.2(4) .
C53 C37 C38 C19 -140.0(4) .
C36 C37 C38 C19 0.6(5) .
C20 C19 C38 C39 -1.8(7) .
C18 C19 C38 C39 -143.8(4) .
C20 C19 C38 C37 140.9(4) .
C18 C19 C38 C37 -1.2(5) .
C37 C38 C39 C22 -139.7(5) .
C19 C38 C39 C22 -1.3(7) .
C37 C38 C39 C40 -2.2(7) .
C19 C38 C39 C40 136.1(5) .
C21 C22 C39 C38 0.7(7) .
C23 C22 C39 C38 141.8(4) .
C21 C22 C39 C40 -140.9(4) .
C23 C22 C39 C40 0.1(5) .
C38 C39 C40 C54 0.8(7) .
C22 C39 C40 C54 142.7(5) .
C38 C39 C40 C41 -142.1(4) .
C22 C39 C40 C41 -0.2(5) .
C54 C40 C41 C42 -1.1(7) .
C39 C40 C41 C42 142.4(4) .
C54 C40 C41 C23 -143.2(4) .
C39 C40 C41 C23 0.2(5) .
C24 C23 C41 C42 0.0(7) .
C22 C23 C41 C42 -142.3(4) .
C24 C23 C41 C40 142.3(4) .
C22 C23 C41 C40 -0.1(5) .
C40 C41 C42 C56 0.1(7) .
C23 C41 C42 C56 137.8(5) .
C40 C41 C42 C43 -137.4(5) .
C23 C41 C42 C43 0.3(7) .
C24 C25 C43 C44 -138.6(5) .
C26 C25 C43 C44 2.9(7) .
C24 C25 C43 C42 -1.5(7) .
C26 C25 C43 C42 139.9(5) .
C41 C42 C43 C25 0.5(7) .
C56 C42 C43 C25 -142.0(4) .
C41 C42 C43 C44 141.5(5) .
C56 C42 C43 C44 -0.9(5) .
C25 C43 C44 C45 1.0(7) .
C42 C43 C44 C45 -140.6(4) .
C25 C43 C44 C57 142.6(4) .
C42 C43 C44 C57 1.1(5) .
C43 C44 C45 C46 138.7(5) .
C57 C44 C45 C46 2.0(7) .
C43 C44 C45 C27 -3.4(7) .
C57 C44 C45 C27 -140.1(5) .
C26 C27 C45 C44 1.8(7) .
C28 C27 C45 C44 151.8(4) .
C26 C27 C45 C46 -143.7(4) .
C28 C27 C45 C46 6.3(5) .
C30 C29 C46 C47 -1.2(7) .
C28 C29 C46 C47 -153.6(4) .
C30 C29 C46 C45 144.6(4) .
C28 C29 C46 C45 -7.8(5) .
C44 C45 C46 C47 0.2(7) .
C27 C45 C46 C47 146.5(4) .
C44 C45 C46 C29 -145.3(4) .
C27 C45 C46 C29 0.9(5) .
C29 C46 C47 C48 2.1(7) .
C45 C46 C47 C48 -139.4(5) .
C29 C46 C47 C58 139.5(5) .
C45 C46 C47 C58 -2.0(7) .
C32 C31 C48 C47 139.2(5) .
C30 C31 C48 C47 -1.9(7) .
C32 C31 C48 C49 2.1(7) .
C30 C31 C48 C49 -139.0(5) .
C46 C47 C48 C31 -0.6(7) .
C58 C47 C48 C31 -142.3(4) .
C46 C47 C48 C49 140.9(4) .
C58 C47 C48 C49 -0.9(5) .
C31 C48 C49 C50 -0.6(7) .
C47 C48 C49 C50 -141.7(5) .
C31 C48 C49 C59 141.3(4) .
C47 C48 C49 C59 0.2(5) .
C48 C49 C50 C51 136.4(5) .
C59 C49 C50 C51 -1.1(7) .
C48 C49 C50 C33 -1.4(7) .
C59 C49 C50 C33 -138.9(5) .
C32 C33 C50 C49 1.8(7) .
C34 C33 C50 C49 142.3(5) .
C32 C33 C50 C51 -140.5(5) .
C34 C33 C50 C51 -0.1(5) .
C49 C50 C51 C52 1.3(7) .
C33 C50 C51 C52 143.1(5) .
C49 C50 C51 C35 -141.9(5) .
C33 C50 C51 C35 0.0(5) .
C36 C35 C51 C52 -1.5(7) .
C34 C35 C51 C52 -143.2(4) .
C36 C35 C51 C50 141.7(5) .
C34 C35 C51 C50 0.1(5) .
C50 C51 C52 C53 -138.8(5) .
C35 C51 C52 C53 -0.1(7) .
C50 C51 C52 C60 -0.4(7) .
C35 C51 C52 C60 138.3(5) .
C38 C37 C53 C52 136.9(5) .
C36 C37 C53 C52 0.5(7) .
C38 C37 C53 C54 -1.5(7) .
C36 C37 C53 C54 -137.8(5) .
C51 C52 C53 C37 0.5(7) .
C60 C52 C53 C37 -142.3(5) .
C51 C52 C53 C54 143.4(5) .
C60 C52 C53 C54 0.6(5) .
C41 C40 C54 C53 138.8(5) .
C39 C40 C54 C53 0.3(7) .
C41 C40 C54 C55 1.3(7) .
C39 C40 C54 C55 -137.2(5) .
C37 C53 C54 C40 0.1(7) .
C52 C53 C54 C40 -142.8(4) .
C37 C53 C54 C55 142.1(4) .
C52 C53 C54 C55 -0.7(5) .
C40 C54 C55 C56 -0.5(7) .
C53 C54 C55 C56 -142.2(5) .
C40 C54 C55 C60 142.3(5) .
C53 C54 C55 C60 0.6(5) .
C60 C55 C56 C42 -138.5(5) .
C54 C55 C56 C42 -0.5(7) .
C60 C55 C56 C57 -1.0(7) .
C54 C55 C56 C57 137.0(5) .
C41 C42 C56 C55 0.7(7) .
C43 C42 C56 C55 142.7(4) .
C41 C42 C56 C57 -141.6(4) .
C43 C42 C56 C57 0.4(5) .
C45 C44 C57 C58 -2.4(7) .
C43 C44 C57 C58 -143.4(4) .
C45 C44 C57 C56 140.2(5) .
C43 C44 C57 C56 -0.8(5) .
C55 C56 C57 C58 1.2(7) .
C42 C56 C57 C58 143.1(4) .
C55 C56 C57 C44 -141.7(5) .
C42 C56 C57 C44 0.2(5) .
C44 C57 C58 C59 138.3(5) .
C56 C57 C58 C59 -0.6(7) .
C44 C57 C58 C47 0.6(7) .
C56 C57 C58 C47 -138.3(5) .
C46 C47 C58 C57 1.6(7) .
C48 C47 C58 C57 143.7(5) .
C46 C47 C58 C59 -141.0(4) .
C48 C47 C58 C59 1.2(5) .
C57 C58 C59 C60 -0.3(7) .
C47 C58 C59 C60 142.0(4) .
C57 C58 C59 C49 -143.2(4) .
C47 C58 C59 C49 -1.0(5) .
C50 C49 C59 C60 0.1(7) .
C48 C49 C59 C60 -142.1(5) .
C50 C49 C59 C58 142.7(4) .
C48 C49 C59 C58 0.5(5) .
C58 C59 C60 C55 0.5(7) .
C49 C59 C60 C55 139.0(5) .
C58 C59 C60 C52 -137.8(5) .
C49 C59 C60 C52 0.7(7) .
C56 C55 C60 C59 0.1(7) .
C54 C55 C60 C59 -142.5(4) .
C56 C55 C60 C52 142.5(5) .
C54 C55 C60 C52 -0.2(5) .
C51 C52 C60 C59 -0.6(7) .
C53 C52 C60 C59 142.2(5) .
C51 C52 C60 C55 -143.1(5) .
C53 C52 C60 C55 -0.3(5) .
C6 O2 C61 C62 -157.8(4) .
O3 O4 C63 C65 -54.2(7) .
O3 O4 C63 C64 -171.4(5) .
O3 O4 C63 C66 68.4(7) .
O5 O6 C67 C69 -175.4(4) .
O5 O6 C67 C70 -56.7(5) .
O5 O6 C67 C68 68.2(5) .
O7 O8 C71 C74 62.8(5) .
O7 O8 C71 C72 -62.4(5) .
O7 O8 C71 C73 -178.3(4) .
O9 O10 C75 C77 -63.4(5) .
O9 O10 C75 C76 178.7(4) .
O9 O10 C75 C78 61.2(5) .
S2 C79 C80 S3 -19(6) .
S1 C79 C80 S3 161(6) .
S2 C79 C80 S1 -179.6(10) .
S3 C79 C80 S1 -161(6) .
S1 C79 C80 S2 179.6(10) .
S3 C79 C80 S2 19(6) .
S2 C79 S1 C80 154(95) .
S3 C79 S1 C80 12(4) .
S3 C80 S1 C79 -75(25) .
S2 C80 S1 C79 -0.3(7) .
S1 C79 S2 C80 -153(96) .
S3 C79 S2 C80 -12(4) .
C80 C79 S2 S3 12(4) .
S1 C79 S2 S3 -141(94) .
S3 C80 S2 C79 162(6) .
S1 C80 S2 C79 0.4(9) .
C79 C80 S2 S3 -162(6) .
S1 C80 S2 S3 -161(6) .
S1 C80 S3 C79 67(24) .
S2 C80 S3 C79 -12(4) .
C79 C80 S3 S2 12(4) .
S1 C80 S3 S2 79(25) .
C79 C80 S3 C81 150(5) .
S1 C80 S3 C81 -143(24) .
S2 C80 S3 C81 137.7(15) .
S2 C79 S3 C80 161(6) .
S1 C79 S3 C80 -19(6) .
C80 C79 S3 S2 -161(6) .
S1 C79 S3 S2 179.4(9) .
C80 C79 S3 C81 -41(6) .
S2 C79 S3 C81 119.8(14) .
S1 C79 S3 C81 -60.8(15) .
C79 S2 S3 C80 -10(4) .
C80 S2 S3 C79 10(4) .
C79 S2 S3 C81 -104.3(17) .
C80 S2 S3 C81 -94(4) .
S4 C81 S3 C80 -157(4) 3_666
S4 C81 S3 C80 23(4) .
S3 C81 S3 C80 -98(100) 3_666
S4 C81 S3 C79 -135.8(14) 3_666
S4 C81 S3 C79 44.2(14) .
S3 C81 S3 C79 -77(100) 3_666
S4 C81 S3 S2 -78.5(16) 3_666
S4 C81 S3 S2 101.5(16) .
S3 C81 S3 S2 -19(100) 3_666
