#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/67/4026726.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_4026726
loop_
_publ_author_name
'Kimio Hirano'
'Yusuke Inaba'
'Kiyosei Takasu'
'Shinya Oishi'
'Yoshiji Takemoto'
'Nobutaka Fujii'
'Hiroaki Ohno'
_publ_section_title
;
 Gold(I)-Catalyzed Polycyclizations of Polyenyne-Type Anilines Based on
 Hydroamination and Consecutive Hydroarylation Cascade
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9068
_journal_page_last               9080
_journal_paper_doi               10.1021/jo2018119
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C71 H51 N O2 S '
_chemical_formula_sum            'C71 H51 N O2 S'
_chemical_formula_weight         982.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.098(2)
_cell_angle_beta                 74.096(2)
_cell_angle_gamma                84.160(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4988(9)
_cell_length_b                   14.453(1)
_cell_length_c                   18.836(2)
_cell_measurement_reflns_used    14039
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2550.4(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9901
_diffrn_measured_fraction_theta_max 0.9901
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.134
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50570
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1032.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       216(96)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.766
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     728
_refine_ls_number_reflns         5569
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                5569
_reflns_number_total             11576
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            jo2018119_si_002.cif
_cod_data_source_block           '_inaba101129'
_cod_original_cell_volume        2550.3(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C71 H51 N O2 S '
_cod_database_code               4026726
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
S(1) S 0.0818(1) 0.13846(8) 0.08149(7) 0.0371(4) Uani 1.00 1 d
O(1) O 0.2140(3) 0.1014(2) 0.0642(2) 0.043(1) Uani 1.00 1 d
O(39) O 0.0002(3) 0.1041(2) 0.1606(2) 0.050(1) Uani 1.00 1 d
N(1) N 0.0946(3) 0.2647(2) 0.0547(2) 0.029(1) Uani 1.00 1 d
C(1) C 0.4326(6) 0.0624(4) 0.8346(3) 0.063(2) Uani 1.00 1 d
C(8) C 0.1581(4) 0.5544(3) -0.2856(2) 0.024(1) Uani 1.00 1 d
C(9) C 0.0923(4) 0.4819(3) -0.2124(2) 0.025(1) Uani 1.00 1 d
C(11) C 0.5003(4) 0.6018(3) -0.4207(2) 0.023(1) Uani 1.00 1 d
C(12) C 0.3060(4) 0.4233(3) -0.1807(2) 0.024(1) Uani 1.00 1 d
C(13) C 0.5376(4) 0.4967(3) -0.3908(2) 0.024(1) Uani 1.00 1 d
C(14) C 0.3698(4) 0.4752(3) -0.2645(2) 0.024(1) Uani 1.00 1 d
C(15) C 0.1667(4) 0.4300(3) -0.1547(2) 0.024(1) Uani 1.00 1 d
C(16) C 0.5784(4) 0.6748(3) -0.4918(2) 0.026(1) Uani 1.00 1 d
C(17) C 0.5324(4) 0.7720(3) -0.5161(2) 0.032(1) Uani 1.00 1 d
C(18) C 0.5283(4) 0.3392(3) -0.2800(2) 0.029(1) Uani 1.00 1 d
C(20) C 0.3836(4) 0.3767(3) -0.1229(2) 0.024(1) Uani 1.00 1 d
C(21) C -0.0039(5) 0.1284(3) 0.0165(2) 0.031(1) Uani 1.00 1 d
C(22) C 0.5867(5) 0.3600(3) -0.0826(3) 0.034(1) Uani 1.00 1 d
C(23) C -0.0277(4) 0.3872(3) -0.0209(2) 0.025(1) Uani 1.00 1 d
C(24) C 0.4860(4) 0.4394(3) -0.3099(2) 0.023(1) Uani 1.00 1 d
C(26) C 0.1044(4) 0.3803(3) -0.0719(2) 0.025(1) Uani 1.00 1 d
C(28) C 0.3471(4) 0.7366(3) -0.3987(2) 0.027(1) Uani 1.00 1 d
C(29) C 0.0864(4) 0.6060(3) -0.3414(2) 0.029(1) Uani 1.00 1 d
C(30) C 0.3192(4) 0.3154(3) -0.0448(2) 0.025(1) Uani 1.00 1 d
C(33) C -0.0399(4) 0.4581(3) -0.2020(2) 0.030(1) Uani 1.00 1 d
C(34) C -0.0466(4) 0.5847(3) -0.3265(3) 0.032(1) Uani 1.00 1 d
C(35) C -0.1342(4) 0.4523(3) -0.0305(3) 0.031(1) Uani 1.00 1 d
C(36) C 0.6228(4) 0.4487(3) -0.4396(2) 0.030(1) Uani 1.00 1 d
C(37) C -0.0310(4) 0.3167(3) 0.0543(2) 0.030(1) Uani 1.00 1 d
C(38) C 0.3825(4) 0.6317(3) -0.3779(2) 0.025(1) Uani 1.00 1 d
C(39) C 0.5254(4) 0.2961(3) -0.0059(3) 0.034(1) Uani 1.00 1 d
C(40) C 0.5193(4) 0.3980(3) -0.1392(2) 0.028(1) Uani 1.00 1 d
C(41) C 0.6612(4) 0.3514(3) -0.4089(3) 0.033(1) Uani 1.00 1 d
C(42) C 0.3030(4) 0.5569(3) -0.3075(2) 0.026(1) Uani 1.00 1 d
C(43) C 0.4205(4) 0.8065(3) -0.4700(2) 0.031(1) Uani 1.00 1 d
C(44) C 0.1769(4) 0.3141(3) -0.0242(2) 0.025(1) Uani 1.00 1 d
C(45) C 0.3906(4) 0.9097(3) -0.4912(3) 0.034(1) Uani 1.00 1 d
C(46) C 0.6149(4) 0.2981(3) -0.3287(3) 0.034(1) Uani 1.00 1 d
C(47) C 0.3939(5) 0.2744(3) 0.0123(2) 0.030(1) Uani 1.00 1 d
C(48) C -0.1088(4) 0.5079(3) -0.2576(2) 0.029(1) Uani 1.00 1 d
C(49) C 0.5076(5) -0.0240(4) 0.8415(3) 0.058(2) Uani 1.00 1 d
C(50) C 0.7097(4) 0.6552(3) -0.5382(2) 0.028(1) Uani 1.00 1 d
C(51) C 0.3492(6) 0.3377(4) 0.2036(3) 0.053(2) Uani 1.00 1 d
C(52) C -0.1386(4) 0.3034(3) 0.1194(3) 0.037(1) Uani 1.00 1 d
C(53) C 0.9407(5) 0.6182(3) -0.5475(3) 0.047(2) Uani 1.00 1 d
C(54) C 0.9864(5) 0.0779(3) 0.6780(3) 0.041(2) Uani 1.00 1 d
C(55) C 0.4972(6) -0.0805(4) 0.7962(3) 0.061(2) Uani 1.00 1 d
C(56) C 0.3388(7) 0.2298(5) 0.3353(4) 0.067(2) Uani 1.00 1 d
C(57) C -0.1414(5) 0.1194(3) 0.0405(3) 0.039(1) Uani 1.00 1 d
C(58) C -0.1420(5) 0.1419(3) -0.0929(3) 0.041(2) Uani 1.00 1 d
C(59) C -0.2427(4) 0.4402(3) 0.0342(3) 0.038(1) Uani 1.00 1 d
C(60) C 0.3413(6) 0.0364(6) 0.7418(3) 0.079(2) Uani 1.00 1 d
C(61) C 0.3968(5) 0.3084(4) 0.2686(4) 0.056(2) Uani 1.00 1 d
C(62) C 0.4137(7) -0.0530(5) 0.7491(3) 0.074(2) Uani 1.00 1 d
C(63) C 0.2937(5) 0.9422(3) -0.4418(3) 0.041(1) Uani 1.00 1 d
C(64) C 0.2222(4) 0.8753(3) -0.3690(3) 0.036(1) Uani 1.00 1 d
C(65) C 1.0110(6) 0.1599(3) 0.5377(3) 0.048(2) Uani 1.00 1 d
C(66) C -0.0052(5) 0.1460(3) -0.1139(3) 0.043(2) Uani 1.00 1 d
C(67) C 0.2314(7) 0.1806(4) 0.3354(4) 0.068(2) Uani 1.00 1 d
C(68) C -0.2448(5) 0.3669(4) 0.1077(3) 0.042(2) Uani 1.00 1 d
C(69) C 0.8572(6) 0.0526(3) 0.6866(3) 0.054(2) Uani 1.00 1 d
C(70) C 1.0619(5) 0.1305(3) 0.6051(3) 0.047(2) Uani 1.00 1 d
C(71) C 0.2411(6) 0.2905(4) 0.2035(3) 0.056(2) Uani 1.00 1 d
C(72) C 0.8850(6) 0.1349(4) 0.5464(3) 0.055(2) Uani 1.00 1 d
C(73) C 0.8051(5) 0.0813(4) 0.6223(3) 0.052(2) Uani 1.00 1 d
C(74) C -0.2187(6) 0.1540(4) -0.1530(3) 0.064(2) Uani 1.00 1 d
C(75) C 0.1823(5) 0.2108(4) 0.2705(4) 0.062(2) Uani 1.00 1 d
C(341) C 0.8150(4) 0.6261(3) -0.5029(3) 0.036(1) Uani 1.00 1 d
C(342) C 0.0655(5) 0.1397(3) -0.0604(3) 0.038(1) Uani 1.00 1 d
C(343) C 0.2470(4) 0.7748(3) -0.3481(2) 0.032(1) Uani 1.00 1 d
C(344) C 0.3497(6) 0.0949(5) 0.7848(4) 0.070(2) Uani 1.00 1 d
C(346) C -0.2091(5) 0.1247(3) -0.0139(3) 0.042(2) Uani 1.00 1 d
C(347) C 0.8577(5) 0.6647(3) -0.6633(3) 0.045(2) Uani 1.00 1 d
C(348) C 0.9614(5) 0.6370(3) -0.6281(3) 0.052(2) Uani 1.00 1 d
C(350) C 0.7314(5) 0.6751(3) -0.6187(2) 0.034(1) Uani 1.00 1 d
H(1) H 1.0602(6) 0.2113(3) 0.4829(3) 0.056(2) Uiso 1.00 1 c
H(2) H 1.1580(5) 0.1458(3) 0.6047(3) 0.057(2) Uiso 1.00 1 c
H(3) H 1.0229(5) 0.0549(3) 0.7293(3) 0.049(2) Uiso 1.00 1 c
H(4) H 0.8379(6) 0.1651(4) 0.4959(3) 0.071(2) Uiso 1.00 1 c
H(5) H 0.7006(5) 0.0651(4) 0.6304(3) 0.066(2) Uiso 1.00 1 c
H(6) H 0.7894(6) 0.0091(3) 0.7436(3) 0.062(2) Uiso 1.00 1 c
H(7) H 0.5408(6) -0.1620(4) 0.8263(3) 0.071(2) Uiso 1.00 1 c
H(8) H 0.4482(6) 0.1095(4) 0.8703(3) 0.071(2) Uiso 1.00 1 c
H(9) H 0.5790(4) 0.2721(3) 0.0402(3) 0.041(2) Uiso 1.00 1 c
H(10) H 0.6911(5) 0.3738(3) -0.0962(3) 0.042(2) Uiso 1.00 1 c
H(11) H 0.5732(4) 0.4496(3) -0.1979(2) 0.034(2) Uiso 1.00 1 c
H(12) H 0.3450(5) 0.2282(3) 0.0666(2) 0.036(2) Uiso 1.00 1 c
H(13) H 0.2105(6) 0.3150(4) 0.1479(3) 0.077(3) Uiso 1.00 1 c
H(14) H 0.0926(5) 0.1869(4) 0.2572(4) 0.085(3) Uiso 1.00 1 c
H(15) H 0.2061(7) 0.1259(4) 0.3935(4) 0.080(3) Uiso 1.00 1 c
H(16) H 0.4926(5) 0.3429(4) 0.2683(4) 0.076(3) Uiso 1.00 1 c
H(17) H 0.5882(4) 0.8255(3) -0.5673(2) 0.037(2) Uiso 1.00 1 c
H(18) H 0.4431(4) 0.9572(3) -0.5460(3) 0.040(2) Uiso 1.00 1 c
H(19) H 0.2663(5) 1.0152(3) -0.4642(3) 0.050(2) Uiso 1.00 1 c
H(20) H 0.1949(4) 0.7286(3) -0.2924(2) 0.040(2) Uiso 1.00 1 c
H(21) H 0.1490(4) 0.9012(3) -0.3303(3) 0.044(2) Uiso 1.00 1 c
H(22) H 0.6552(5) 0.6993(3) -0.6485(2) 0.039(2) Uiso 1.00 1 c
H(23) H 0.8736(5) 0.6756(3) -0.7222(3) 0.054(2) Uiso 1.00 1 c
H(24) H 1.0591(5) 0.6266(3) -0.6564(3) 0.059(2) Uiso 1.00 1 c
H(25) H 1.0295(5) 0.6024(3) -0.5288(3) 0.055(2) Uiso 1.00 1 c
H(26) H 0.7912(4) 0.6201(3) -0.4411(3) 0.043(2) Uiso 1.00 1 c
H(27) H 0.6622(4) 0.4900(3) -0.5001(2) 0.036(2) Uiso 1.00 1 c
H(28) H 0.7358(4) 0.3207(3) -0.4466(3) 0.040(2) Uiso 1.00 1 c
H(29) H 0.4928(4) 0.3035(3) -0.2207(2) 0.036(2) Uiso 1.00 1 c
H(30) H 0.1309(4) 0.6591(3) -0.3954(2) 0.034(2) Uiso 1.00 1 c
H(31) H -0.1012(4) 0.6192(3) -0.3673(3) 0.042(2) Uiso 1.00 1 c
H(32) H -0.2060(4) 0.4875(3) -0.2450(2) 0.034(2) Uiso 1.00 1 c
H(33) H -0.0857(4) 0.3992(3) -0.1468(2) 0.036(2) Uiso 1.00 1 c
H(34) H -0.1336(4) 0.5104(3) -0.0817(3) 0.038(2) Uiso 1.00 1 c
H(35) H -0.3239(4) 0.4917(3) 0.0330(3) 0.050(2) Uiso 1.00 1 c
H(36) H -0.3382(5) 0.3464(4) 0.1585(3) 0.053(2) Uiso 1.00 1 c
H(37) H -0.1480(4) 0.2384(3) 0.1804(3) 0.044(2) Uiso 1.00 1 c
H(38) H 0.0433(5) 0.1629(3) -0.1750(3) 0.053(2) Uiso 1.00 1 c
H(39) H 0.1707(5) 0.1380(3) -0.0728(3) 0.046(2) Uiso 1.00 1 c
H(40) H -0.3148(5) 0.1267(3) -0.0021(3) 0.055(2) Uiso 1.00 1 c
H(41) H -0.1873(5) 0.1116(3) 0.1027(3) 0.047(2) Uiso 1.00 1 c
H(42) H 0.3860(7) 0.2126(5) 0.3837(4) 0.090(3) Uiso 1.00 1 c
H(43) H 0.4013(6) 0.4003(4) 0.1451(3) 0.065(2) Uiso 1.00 1 c
H(44) H 0.5629(5) -0.0600(4) 0.8867(3) 0.062(2) Uiso 1.00 1 c
H(45) H 0.2758(6) 0.0271(6) 0.7228(3) 0.083(3) Uiso 1.00 1 c
H(46) H 0.2810(6) 0.1775(5) 0.7727(4) 0.074(2) Uiso 1.00 1 c
H(47) H -0.2470(6) 0.0939(4) -0.1498(3) 0.089(3) Uiso 1.00 1 c
H(48) H -0.3026(6) 0.2028(4) -0.1474(3) 0.089(3) Uiso 1.00 1 c
H(49) H -0.1358(6) 0.1552(4) -0.2055(3) 0.089(3) Uiso 1.00 1 c
H(50) H 0.4097(7) -0.1023(5) 0.7142(3) 0.086(3) Uiso 1.00 1 c
H(82) H 0.6446(4) 0.2370(3) -0.3058(3) 0.042(2) Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_publ_flag
O(1) S(1) O(39) 120.2(2) yes
O(1) S(1) N(1) 106.6(2) yes
O(1) S(1) C(21) 110.1(2) yes
O(39) S(1) N(1) 105.7(2) yes
O(39) S(1) C(21) 109.9(2) yes
N(1) S(1) C(21) 102.8(2) yes
C(37) N(1) C(44) 103.9(3) yes
C(37) N(1) S(1) 113.7(3) yes
C(44) N(1) S(1) 114.4(3) yes
C(49) C(1) C(344) 122.3(7) yes
C(49) C(1) H(8) 116.7(6) no
C(344) C(1) H(8) 121.0(6) no
C(9) C(8) C(29) 119.2(4) yes
C(9) C(8) C(42) 118.4(3) yes
C(29) C(8) C(42) 121.0(3) yes
C(15) C(9) C(33) 122.7(3) yes
C(15) C(9) C(8) 118.9(4) yes
C(33) C(9) C(8) 118.2(4) yes
C(13) C(11) C(16) 123.2(3) yes
C(13) C(11) C(38) 117.5(3) yes
C(16) C(11) C(38) 119.3(3) yes
C(14) C(12) C(15) 118.3(4) yes
C(14) C(12) C(20) 121.4(3) yes
C(15) C(12) C(20) 119.8(3) yes
C(24) C(13) C(36) 118.1(3) yes
C(24) C(13) C(11) 118.9(4) yes
C(36) C(13) C(11) 123.0(3) yes
C(24) C(14) C(42) 116.7(3) yes
C(24) C(14) C(12) 124.9(3) yes
C(42) C(14) C(12) 117.6(3) yes
C(26) C(15) C(9) 122.7(4) yes
C(26) C(15) C(12) 118.2(4) yes
C(9) C(15) C(12) 119.0(3) yes
C(17) C(16) C(50) 116.6(3) yes
C(17) C(16) C(11) 118.6(3) yes
C(50) C(16) C(11) 124.7(3) yes
C(43) C(17) H(17) 117.1(4) no
C(43) C(17) C(16) 123.2(3) yes
H(17) C(17) C(16) 119.3(4) no
C(24) C(18) C(46) 120.6(3) yes
C(24) C(18) H(29) 115.0(5) no
C(46) C(18) H(29) 124.3(4) no
C(30) C(20) C(40) 117.8(4) yes
C(30) C(20) C(12) 119.5(4) yes
C(40) C(20) C(12) 122.4(3) yes
C(57) C(21) C(342) 121.1(5) yes
C(57) C(21) S(1) 119.5(4) yes
C(342) C(21) S(1) 119.1(4) yes
C(39) C(22) C(40) 121.3(4) yes
C(39) C(22) H(10) 117.6(5) no
C(40) C(22) H(10) 121.0(4) no
C(26) C(23) C(35) 134.2(3) yes
C(26) C(23) C(37) 106.7(3) yes
C(35) C(23) C(37) 118.6(3) yes
C(13) C(24) C(14) 119.2(3) yes
C(13) C(24) C(18) 118.8(4) yes
C(14) C(24) C(18) 120.4(3) yes
C(44) C(26) C(15) 119.2(4) yes
C(44) C(26) C(23) 107.0(3) yes
C(15) C(26) C(23) 133.7(4) yes
C(38) C(28) C(43) 119.1(4) yes
C(38) C(28) C(343) 123.4(3) yes
C(43) C(28) C(343) 117.3(4) yes
C(34) C(29) H(30) 118.0(5) no
C(34) C(29) C(8) 120.5(3) yes
H(30) C(29) C(8) 121.4(5) no
C(44) C(30) C(47) 122.8(3) yes
C(44) C(30) C(20) 116.9(4) yes
C(47) C(30) C(20) 119.3(4) yes
C(48) C(33) H(33) 121.6(5) no
C(48) C(33) C(9) 121.9(3) yes
H(33) C(33) C(9) 116.5(5) no
C(48) C(34) H(31) 116.9(5) no
C(48) C(34) C(29) 120.4(4) yes
H(31) C(34) C(29) 122.4(4) no
C(59) C(35) H(34) 118.8(4) no
C(59) C(35) C(23) 118.5(4) yes
H(34) C(35) C(23) 122.7(4) no
C(41) C(36) H(27) 119.0(5) no
C(41) C(36) C(13) 121.5(3) yes
H(27) C(36) C(13) 119.4(4) no
C(52) C(37) N(1) 125.9(4) yes
C(52) C(37) C(23) 123.6(4) yes
N(1) C(37) C(23) 110.5(3) yes
C(42) C(38) C(11) 118.8(3) yes
C(42) C(38) C(28) 120.4(3) yes
C(11) C(38) C(28) 120.5(3) yes
C(47) C(39) H(9) 120.6(4) no
C(47) C(39) C(22) 119.0(4) yes
H(9) C(39) C(22) 120.0(5) no
H(11) C(40) C(20) 121.1(5) no
H(11) C(40) C(22) 117.4(5) no
C(20) C(40) C(22) 121.4(3) yes
C(46) C(41) H(28) 121.3(4) no
C(46) C(41) C(36) 119.4(4) yes
H(28) C(41) C(36) 119.0(4) no
C(8) C(42) C(14) 117.9(3) yes
C(8) C(42) C(38) 124.0(3) yes
C(14) C(42) C(38) 117.5(4) yes
C(45) C(43) C(17) 120.8(3) yes
C(45) C(43) C(28) 120.5(4) yes
C(17) C(43) C(28) 118.4(4) yes
N(1) C(44) C(26) 111.2(3) yes
N(1) C(44) C(30) 124.5(4) yes
C(26) C(44) C(30) 122.4(3) yes
C(63) C(45) H(18) 122.7(4) no
C(63) C(45) C(43) 119.9(3) yes
H(18) C(45) C(43) 117.4(5) no
H(82) C(46) C(18) 116.7(5) no
H(82) C(46) C(41) 121.7(5) no
C(18) C(46) C(41) 121.4(4) yes
H(12) C(47) C(30) 116.6(5) no
H(12) C(47) C(39) 122.2(5) no
C(30) C(47) C(39) 121.2(3) yes
H(32) C(48) C(33) 117.3(4) no
H(32) C(48) C(34) 123.4(5) no
C(33) C(48) C(34) 119.3(4) yes
C(55) C(49) H(44) 115.2(6) no
C(55) C(49) C(1) 118.6(6) yes
H(44) C(49) C(1) 125.3(7) no
C(341) C(50) C(350) 119.8(4) yes
C(341) C(50) C(16) 119.8(4) yes
C(350) C(50) C(16) 120.1(4) yes
C(61) C(51) C(71) 120.8(5) yes
C(61) C(51) H(43) 121.2(7) no
C(71) C(51) H(43) 118.0(7) no
C(68) C(52) H(37) 119.0(4) no
C(68) C(52) C(37) 116.6(4) yes
H(37) C(52) C(37) 124.1(4) no
C(341) C(53) C(348) 119.5(5) yes
C(341) C(53) H(25) 127.6(6) no
C(348) C(53) H(25) 112.8(5) no
C(69) C(54) C(70) 119.6(5) yes
C(69) C(54) H(3) 118.4(5) no
C(70) C(54) H(3) 122.0(6) no
C(62) C(55) H(7) 129.1(8) no
C(62) C(55) C(49) 120.8(6) yes
H(7) C(55) C(49) 106.5(6) no
C(61) C(56) C(67) 119.7(6) yes
C(61) C(56) H(42) 113.5(7) no
C(67) C(56) H(42) 126.8(6) no
C(346) C(57) H(41) 125.4(5) no
C(346) C(57) C(21) 119.1(4) yes
H(41) C(57) C(21) 115.4(6) no
C(66) C(58) C(74) 121.3(4) yes
C(66) C(58) C(346) 118.6(5) yes
C(74) C(58) C(346) 120.1(5) yes
C(68) C(59) H(35) 115.4(5) no
C(68) C(59) C(35) 121.5(4) yes
H(35) C(59) C(35) 122.7(4) no
C(62) C(60) C(344) 121.8(6) yes
C(62) C(60) H(45) 101.5(9) no
C(344) C(60) H(45) 132.0(8) no
H(16) C(61) C(51) 121.8(5) no
H(16) C(61) C(56) 117.9(7) no
C(51) C(61) C(56) 120.0(6) yes
H(50) C(62) C(55) 117.3(7) no
H(50) C(62) C(60) 123.4(7) no
C(55) C(62) C(60) 119.2(7) yes
C(64) C(63) H(19) 122.2(5) no
C(64) C(63) C(45) 121.1(4) yes
H(19) C(63) C(45) 116.1(4) no
C(343) C(64) H(21) 119.2(4) no
C(343) C(64) C(63) 120.1(4) yes
H(21) C(64) C(63) 120.7(4) no
C(70) C(65) C(72) 119.3(4) yes
C(70) C(65) H(1) 122.1(7) no
C(72) C(65) H(1) 117.6(6) no
C(342) C(66) H(38) 120.8(6) no
C(342) C(66) C(58) 121.8(5) yes
H(38) C(66) C(58) 117.0(6) no
C(75) C(67) H(15) 136.1(8) no
C(75) C(67) C(56) 120.4(5) yes
H(15) C(67) C(56) 103.4(8) no
H(36) C(68) C(52) 115.2(4) no
H(36) C(68) C(59) 122.8(5) no
C(52) C(68) C(59) 121.2(4) yes
C(73) C(69) H(6) 115.0(7) no
C(73) C(69) C(54) 120.6(4) yes
H(6) C(69) C(54) 124.4(7) no
H(2) C(70) C(54) 113.8(6) no
H(2) C(70) C(65) 125.3(5) no
C(54) C(70) C(65) 120.8(5) yes
C(75) C(71) H(13) 122.9(7) no
C(75) C(71) C(51) 119.6(6) yes
H(13) C(71) C(51) 117.4(5) no
C(73) C(72) H(4) 118.4(6) no
C(73) C(72) C(65) 120.2(6) yes
H(4) C(72) C(65) 120.8(5) no
H(5) C(73) C(69) 120.0(5) no
H(5) C(73) C(72) 120.6(6) no
C(69) C(73) C(72) 119.4(5) yes
H(47) C(74) H(48) 109.3(7) no
H(47) C(74) H(49) 89.6(7) no
H(47) C(74) C(58) 112.7(6) no
H(48) C(74) H(49) 131.0(6) no
H(48) C(74) C(58) 111.6(6) no
H(49) C(74) C(58) 100.7(6) no
H(14) C(75) C(67) 133.7(6) no
H(14) C(75) C(71) 106.7(7) no
C(67) C(75) C(71) 119.6(6) yes
H(26) C(341) C(50) 114.8(4) no
H(26) C(341) C(53) 124.4(6) no
C(50) C(341) C(53) 120.4(5) yes
H(39) C(342) C(21) 116.9(6) no
H(39) C(342) C(66) 124.5(5) no
C(21) C(342) C(66) 118.5(4) yes
H(20) C(343) C(28) 121.7(5) no
H(20) C(343) C(64) 117.2(5) no
C(28) C(343) C(64) 121.0(3) yes
H(46) C(344) C(1) 125.5(8) no
H(46) C(344) C(60) 117.2(7) no
C(1) C(344) C(60) 117.2(6) yes
H(40) C(346) C(57) 123.6(5) no
H(40) C(346) C(58) 115.0(6) no
C(57) C(346) C(58) 120.8(5) yes
C(348) C(347) C(350) 120.0(5) yes
C(348) C(347) H(23) 119.7(6) no
C(350) C(347) H(23) 120.2(6) no
H(24) C(348) C(53) 113.9(6) no
H(24) C(348) C(347) 125.6(7) no
C(53) C(348) C(347) 120.5(5) yes
H(22) C(350) C(50) 122.6(4) no
H(22) C(350) C(347) 117.6(5) no
C(50) C(350) C(347) 119.8(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) O(1) 1.432(3) yes
S(1) O(39) 1.426(3) yes
S(1) N(1) 1.710(3) yes
S(1) C(21) 1.758(6) yes
N(1) C(37) 1.451(5) yes
N(1) C(44) 1.447(4) yes
C(1) C(49) 1.389(8) yes
C(1) C(344) 1.38(1) yes
C(1) H(8) 1.17(1) no
C(8) C(9) 1.423(4) yes
C(8) C(29) 1.401(6) yes
C(8) C(42) 1.463(6) yes
C(9) C(15) 1.447(6) yes
C(9) C(33) 1.407(6) yes
C(11) C(13) 1.462(5) yes
C(11) C(16) 1.448(4) yes
C(11) C(38) 1.405(5) yes
C(12) C(14) 1.465(5) yes
C(12) C(15) 1.415(6) yes
C(12) C(20) 1.459(6) yes
C(13) C(24) 1.413(5) yes
C(13) C(36) 1.424(6) yes
C(14) C(24) 1.455(5) yes
C(14) C(42) 1.404(5) yes
C(15) C(26) 1.440(5) yes
C(16) C(17) 1.385(5) yes
C(16) C(50) 1.480(6) yes
C(17) C(43) 1.424(6) yes
C(17) H(17) 1.048(5) no
C(18) C(24) 1.417(5) yes
C(18) C(46) 1.364(6) yes
C(18) H(29) 1.017(5) no
C(20) C(30) 1.417(5) yes
C(20) C(40) 1.414(6) yes
C(21) C(57) 1.394(7) yes
C(21) C(342) 1.388(6) yes
C(22) C(39) 1.404(5) yes
C(22) C(40) 1.355(7) yes
C(22) H(10) 1.076(7) no
C(23) C(26) 1.473(5) yes
C(23) C(35) 1.393(6) yes
C(23) C(37) 1.396(5) yes
C(26) C(44) 1.375(6) yes
C(28) C(38) 1.453(5) yes
C(28) C(43) 1.413(5) yes
C(28) C(343) 1.429(6) yes
C(29) C(34) 1.389(6) yes
C(29) H(30) 1.035(5) no
C(30) C(44) 1.437(6) yes
C(30) C(47) 1.419(7) yes
C(33) C(48) 1.373(6) yes
C(33) H(33) 1.089(5) no
C(34) C(48) 1.397(5) yes
C(34) H(31) 1.031(7) no
C(35) C(59) 1.389(6) yes
C(35) H(34) 1.015(5) no
C(36) C(41) 1.371(5) yes
C(36) H(27) 1.053(5) no
C(37) C(52) 1.387(6) yes
C(38) C(42) 1.460(5) yes
C(39) C(47) 1.368(7) yes
C(39) H(9) 1.094(7) no
C(40) H(11) 1.108(5) no
C(41) C(46) 1.384(5) yes
C(41) H(28) 1.084(6) no
C(43) C(45) 1.419(6) yes
C(45) C(63) 1.353(6) yes
C(45) H(18) 1.037(5) no
C(46) H(82) 0.893(5) no
C(47) H(12) 1.014(5) no
C(48) H(32) 1.030(6) no
C(49) C(55) 1.41(1) yes
C(49) H(44) 1.100(8) no
C(50) C(341) 1.392(7) yes
C(50) C(350) 1.390(6) yes
C(51) C(61) 1.355(9) yes
C(51) C(71) 1.382(9) yes
C(51) H(43) 1.166(6) no
C(52) C(68) 1.382(6) yes
C(52) H(37) 1.168(5) no
C(53) C(341) 1.376(6) yes
C(53) C(348) 1.397(8) yes
C(53) H(25) 1.059(8) no
C(54) C(69) 1.391(9) yes
C(54) C(70) 1.357(6) yes
C(54) H(3) 1.062(8) no
C(55) C(62) 1.34(1) yes
C(55) H(7) 1.205(8) no
C(56) C(61) 1.377(7) yes
C(56) C(67) 1.39(1) yes
C(56) H(42) 1.09(1) no
C(57) C(346) 1.375(8) yes
C(57) H(41) 1.107(7) no
C(58) C(66) 1.383(7) yes
C(58) C(74) 1.510(9) yes
C(58) C(346) 1.399(7) yes
C(59) C(68) 1.391(6) yes
C(59) H(35) 1.073(6) no
C(60) C(62) 1.41(1) yes
C(60) C(344) 1.39(1) yes
C(60) H(45) 0.90(1) no
C(61) H(16) 1.164(9) no
C(62) H(50) 1.15(1) no
C(63) C(64) 1.404(5) yes
C(63) H(19) 1.023(6) no
C(64) C(343) 1.373(6) yes
C(64) H(21) 1.050(6) no
C(65) C(70) 1.415(8) yes
C(65) C(72) 1.357(9) yes
C(65) H(1) 1.048(6) no
C(66) C(342) 1.379(8) yes
C(66) H(38) 1.066(7) no
C(67) C(75) 1.36(1) yes
C(67) H(15) 1.064(7) no
C(68) H(36) 1.140(6) no
C(69) C(73) 1.372(9) yes
C(69) H(6) 1.106(6) no
C(70) H(2) 1.052(8) no
C(71) C(75) 1.390(7) yes
C(71) H(13) 1.100(9) no
C(72) C(73) 1.412(7) yes
C(72) H(4) 1.116(9) no
C(73) H(5) 1.102(8) no
C(74) H(47) 0.922(8) no
C(74) H(48) 1.078(8) no
C(74) H(49) 1.120(7) no
C(75) H(14) 1.15(1) no
C(341) H(26) 1.094(7) no
C(342) H(39) 1.064(7) no
C(343) H(20) 1.041(5) no
C(344) H(46) 1.307(9) no
C(346) H(40) 1.070(7) no
C(347) C(348) 1.376(8) yes
C(347) C(350) 1.389(6) yes
C(347) H(23) 1.028(7) no
C(348) H(24) 1.042(7) no
C(350) H(22) 1.058(7) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
S(1) S(1) 3.234(2) yes 55503
S(1) C(26) 3.589(3) yes 55501
S(1) C(30) 3.453(4) yes 55501
S(1) C(37) 2.651(4) yes 55501
S(1) C(44) 2.657(3) yes 55501
S(1) C(52) 3.285(5) yes 55501
S(1) C(57) 2.729(6) yes 55501
S(1) C(342) 2.719(5) yes 55501
S(1) H(12) 3.070(5) no 55501
S(1) H(37) 3.196(5) no 55501
S(1) H(39) 2.801(5) no 55501
S(1) H(41) 2.789(5) no 55501
S(1) H(47) 3.571(5) no 55502
O(1) S(1) 3.484(4) yes 55503
O(1) O(39) 2.477(4) yes 55501
O(1) N(1) 2.525(4) yes 55501
O(1) C(21) 2.621(6) yes 55501
O(1) C(30) 3.117(4) yes 55501
O(1) C(44) 2.944(4) yes 55501
O(1) C(47) 2.984(5) yes 55501
O(1) C(58) 3.483(6) yes 55502
O(1) C(74) 3.439(5) yes 55502
O(1) C(342) 3.017(6) yes 55501
O(1) H(12) 2.421(6) no 55501
O(1) H(39) 2.592(6) no 55501
O(1) H(47) 2.721(5) no 55502
O(39) O(1) 2.477(4) yes 55501
O(39) N(1) 2.506(4) yes 55501
O(39) C(21) 2.614(6) yes 55501
O(39) C(37) 3.020(5) yes 55501
O(39) C(52) 3.020(5) yes 55501
O(39) C(57) 2.963(7) yes 55501
O(39) H(14) 2.919(9) no 55501
O(39) H(21) 3.127(6) no 56502
O(39) H(37) 2.437(6) no 55501
O(39) H(41) 2.473(7) no 55501
N(1) O(1) 2.525(4) yes 55501
N(1) O(39) 2.506(4) yes 55501
N(1) C(21) 2.710(7) yes 55501
N(1) C(23) 2.339(5) yes 55501
N(1) C(26) 2.328(5) yes 55501
N(1) C(30) 2.552(5) yes 55501
N(1) C(47) 3.026(6) yes 55501
N(1) C(52) 2.527(5) yes 55501
N(1) C(57) 3.531(7) yes 55501
N(1) C(342) 3.385(7) yes 55501
N(1) H(12) 2.681(6) no 55501
N(1) H(13) 2.719(9) no 55501
N(1) H(14) 3.546(8) no 55501
N(1) H(34) 3.552(6) no 56502
N(1) H(37) 2.909(5) no 55501
N(1) H(39) 3.419(6) no 55501
N(1) H(41) 3.584(6) no 55501
C(1) C(55) 2.409(9) yes 55501
C(1) C(60) 2.36(1) yes 55501
C(1) C(62) 2.77(1) yes 55501
C(1) H(7) 3.370(9) no 55501
C(1) H(8) 1.17(1) no 55501
C(1) H(44) 2.215(8) no 55501
C(1) H(45) 3.21(1) no 55501
C(1) H(46) 2.386(8) no 55501
C(8) C(12) 2.864(6) yes 55501
C(8) C(14) 2.457(6) yes 55501
C(8) C(15) 2.471(5) yes 55501
C(8) C(28) 3.158(5) yes 55501
C(8) C(33) 2.429(5) yes 55501
C(8) C(34) 2.422(7) yes 55501
C(8) C(38) 2.581(5) yes 55501
C(8) C(48) 2.809(6) yes 55501
C(8) C(343) 3.100(6) yes 55501
C(8) H(20) 2.537(6) no 55501
C(8) H(30) 2.132(5) no 55501
C(8) H(31) 3.369(7) no 55501
C(8) H(33) 3.398(5) no 55501
C(9) C(12) 2.466(6) yes 55501
C(9) C(14) 2.812(6) yes 55501
C(9) C(23) 3.264(5) yes 55501
C(9) C(26) 2.534(6) yes 55501
C(9) C(29) 2.436(5) yes 55501
C(9) C(34) 2.802(6) yes 55501
C(9) C(35) 3.498(6) yes 55501
C(9) C(42) 2.479(5) yes 55501
C(9) C(48) 2.431(7) yes 55501
C(9) H(20) 3.469(6) no 55501
C(9) H(30) 3.386(5) no 55501
C(9) H(32) 3.339(7) no 55501
C(9) H(33) 2.130(6) no 55501
C(9) H(34) 3.035(6) no 55501
C(11) C(14) 2.858(4) yes 55501
C(11) C(17) 2.435(5) yes 55501
C(11) C(24) 2.477(5) yes 55501
C(11) C(28) 2.482(6) yes 55501
C(11) C(36) 2.537(6) yes 55501
C(11) C(42) 2.466(5) yes 55501
C(11) C(43) 2.862(5) yes 55501
C(11) C(50) 2.594(5) yes 55501
C(11) C(341) 3.234(6) yes 55501
C(11) H(16) 3.276(9) no 66502
C(11) H(17) 3.388(5) no 55501
C(11) H(26) 2.998(6) no 55501
C(11) H(27) 2.754(6) no 55501
C(11) H(42) 3.408(9) no 66502
C(12) C(8) 2.864(6) yes 55501
C(12) C(9) 2.466(6) yes 55501
C(12) C(18) 3.025(6) yes 55501
C(12) C(24) 2.588(5) yes 55501
C(12) C(26) 2.450(5) yes 55501
C(12) C(30) 2.484(5) yes 55501
C(12) C(40) 2.517(7) yes 55501
C(12) C(42) 2.454(5) yes 55501
C(12) C(44) 2.791(5) yes 55501
C(12) H(11) 2.782(6) no 55501
C(12) H(29) 2.623(6) no 55501
C(12) H(35) 3.488(8) no 56502
C(12) H(36) 3.565(7) no 56502
C(13) C(14) 2.473(5) yes 55501
C(13) C(16) 2.560(5) yes 55501
C(13) C(18) 2.436(5) yes 55501
C(13) C(38) 2.451(6) yes 55501
C(13) C(41) 2.439(6) yes 55501
C(13) C(42) 2.783(5) yes 55501
C(13) C(46) 2.793(5) yes 55501
C(13) C(50) 3.094(5) yes 55501
C(13) C(341) 3.351(5) yes 55501
C(13) H(11) 3.556(6) no 55501
C(13) H(26) 3.081(6) no 55501
C(13) H(27) 2.147(6) no 55501
C(13) H(28) 3.409(6) no 55501
C(13) H(29) 3.324(5) no 55501
C(14) C(8) 2.457(6) yes 55501
C(14) C(9) 2.812(6) yes 55501
C(14) C(11) 2.858(4) yes 55501
C(14) C(13) 2.473(5) yes 55501
C(14) C(15) 2.473(5) yes 55501
C(14) C(18) 2.492(6) yes 55501
C(14) C(20) 2.550(5) yes 55501
C(14) C(38) 2.449(5) yes 55501
C(14) C(40) 2.998(6) yes 55501
C(14) H(11) 2.689(7) no 55501
C(14) H(16) 3.096(8) no 66502
C(14) H(29) 2.628(5) no 55501
C(15) C(8) 2.471(5) yes 55501
C(15) C(14) 2.473(5) yes 55501
C(15) C(20) 2.487(6) yes 55501
C(15) C(23) 2.679(5) yes 55501
C(15) C(30) 2.883(6) yes 55501
C(15) C(33) 2.505(7) yes 55501
C(15) C(35) 3.445(5) yes 55501
C(15) C(42) 2.835(5) yes 55501
C(15) C(44) 2.428(5) yes 55501
C(15) C(68) 3.592(8) yes 56502
C(15) H(33) 2.687(6) no 55501
C(15) H(34) 3.354(6) no 55501
C(16) C(13) 2.560(5) yes 55501
C(16) C(28) 2.856(6) yes 55501
C(16) C(36) 3.068(5) yes 55501
C(16) C(38) 2.462(5) yes 55501
C(16) C(43) 2.470(6) yes 55501
C(16) C(341) 2.486(6) yes 55501
C(16) C(350) 2.487(6) yes 55501
C(16) H(17) 2.105(5) no 55501
C(16) H(22) 2.732(6) no 55501
C(16) H(26) 2.603(7) no 55501
C(16) H(27) 2.774(6) no 55501
C(16) H(42) 3.153(9) no 66502
C(17) C(11) 2.435(5) yes 55501
C(17) C(28) 2.437(5) yes 55501
C(17) C(38) 2.798(5) yes 55501
C(17) C(45) 2.472(6) yes 55501
C(17) C(50) 2.438(6) yes 55501
C(17) C(341) 3.471(6) yes 55501
C(17) C(350) 3.044(6) yes 55501
C(17) H(18) 2.650(6) no 55501
C(17) H(22) 2.983(7) no 55501
C(17) H(26) 3.574(6) no 55501
C(17) H(42) 2.937(9) no 66502
C(18) C(12) 3.025(6) yes 55501
C(18) C(13) 2.436(5) yes 55501
C(18) C(14) 2.492(6) yes 55501
C(18) C(20) 3.151(6) yes 55501
C(18) C(36) 2.769(5) yes 55501
C(18) C(40) 3.049(7) yes 55501
C(18) C(41) 2.397(6) yes 55501
C(18) H(11) 2.748(8) no 55501
C(18) H(28) 3.381(6) no 55501
C(18) H(48) 3.365(7) no 65501
C(18) H(82) 1.937(6) no 55501
C(20) C(14) 2.550(5) yes 55501
C(20) C(15) 2.487(6) yes 55501
C(20) C(18) 3.151(6) yes 55501
C(20) C(22) 2.414(7) yes 55501
C(20) C(24) 3.183(5) yes 55501
C(20) C(26) 2.825(6) yes 55501
C(20) C(39) 2.821(7) yes 55501
C(20) C(44) 2.432(5) yes 55501
C(20) C(47) 2.447(6) yes 55501
C(20) H(10) 3.395(7) no 55501
C(20) H(11) 2.201(5) no 55501
C(20) H(12) 3.342(5) no 55501
C(20) H(29) 2.424(6) no 55501
C(20) H(35) 2.908(7) no 56502
C(21) S(1) 1.987(5) yes 55503
C(21) O(1) 2.621(6) yes 55501
C(21) O(39) 2.614(6) yes 55501
C(21) N(1) 2.710(7) yes 55501
C(21) C(23) 3.534(6) yes 55501
C(21) C(26) 3.550(5) yes 55501
C(21) C(37) 3.029(7) yes 55501
C(21) C(44) 3.179(6) yes 55501
C(21) C(58) 2.769(8) yes 55501
C(21) C(66) 2.378(7) yes 55501
C(21) C(346) 2.387(8) yes 55501
C(21) H(38) 3.352(7) no 55501
C(21) H(39) 2.097(6) no 55501
C(21) H(40) 3.381(8) no 55501
C(21) H(41) 2.120(6) no 55501
C(22) C(20) 2.414(7) yes 55501
C(22) C(30) 2.782(6) yes 55501
C(22) C(47) 2.388(5) yes 55501
C(22) H(9) 2.169(6) no 55501
C(22) H(11) 2.109(6) no 55501
C(22) H(12) 3.324(5) no 55501
C(22) H(29) 3.399(8) no 55501
C(22) H(32) 3.232(5) no 65501
C(22) H(33) 3.349(6) no 65501
C(22) H(35) 3.458(6) no 56502
C(22) H(40) 3.329(6) no 65501
C(22) H(43) 3.219(7) no 66502
C(22) H(48) 2.960(8) no 65501
C(23) N(1) 2.339(5) yes 55501
C(23) C(9) 3.264(5) yes 55501
C(23) C(15) 2.679(5) yes 55501
C(23) C(21) 3.534(6) yes 55501
C(23) C(33) 3.211(6) yes 55501
C(23) C(35) 3.547(7) yes 56502
C(23) C(44) 2.291(6) yes 55501
C(23) C(52) 2.452(5) yes 55501
C(23) C(59) 2.390(6) yes 55501
C(23) C(68) 2.779(6) yes 55501
C(23) H(33) 2.548(7) no 55501
C(23) H(34) 2.120(5) no 55501
C(23) H(35) 3.382(6) no 55501
C(23) H(37) 3.527(5) no 55501
C(24) C(11) 2.477(5) yes 55501
C(24) C(12) 2.588(5) yes 55501
C(24) C(20) 3.183(5) yes 55501
C(24) C(36) 2.433(6) yes 55501
C(24) C(38) 2.836(5) yes 55501
C(24) C(40) 3.157(7) yes 55501
C(24) C(41) 2.808(6) yes 55501
C(24) C(42) 2.434(6) yes 55501
C(24) C(46) 2.416(6) yes 55501
C(24) H(11) 2.575(7) no 55501
C(24) H(16) 3.557(9) no 66502
C(24) H(27) 3.388(5) no 55501
C(24) H(29) 2.064(5) no 55501
C(24) H(82) 3.201(6) no 55501
C(26) S(1) 3.589(3) yes 55501
C(26) N(1) 2.328(5) yes 55501
C(26) C(9) 2.534(6) yes 55501
C(26) C(12) 2.450(5) yes 55501
C(26) C(20) 2.825(6) yes 55501
C(26) C(21) 3.550(5) yes 55501
C(26) C(30) 2.464(6) yes 55501
C(26) C(33) 3.032(7) yes 55501
C(26) C(35) 2.641(6) yes 55501
C(26) C(37) 2.303(5) yes 55501
C(26) C(59) 3.471(8) yes 56502
C(26) C(342) 3.462(6) yes 55501
C(26) H(33) 2.681(7) no 55501
C(26) H(34) 2.975(6) no 55501
C(26) H(35) 3.475(8) no 56502
C(26) H(39) 3.506(6) no 55501
C(28) C(8) 3.158(5) yes 55501
C(28) C(11) 2.482(6) yes 55501
C(28) C(16) 2.856(6) yes 55501
C(28) C(17) 2.437(5) yes 55501
C(28) C(29) 3.183(6) yes 55501
C(28) C(42) 2.529(5) yes 55501
C(28) C(45) 2.459(5) yes 55501
C(28) C(63) 2.813(6) yes 55501
C(28) C(64) 2.439(6) yes 55501
C(28) H(4) 2.930(8) no 66502
C(28) H(16) 3.156(8) no 66502
C(28) H(17) 3.370(5) no 55501
C(28) H(18) 3.376(5) no 55501
C(28) H(20) 2.165(5) no 55501
C(28) H(21) 3.385(6) no 55501
C(28) H(30) 2.606(7) no 55501
C(28) H(42) 3.079(9) no 66502
C(29) C(9) 2.436(5) yes 55501
C(29) C(28) 3.183(6) yes 55501
C(29) C(33) 2.776(5) yes 55501
C(29) C(38) 3.025(6) yes 55501
C(29) C(42) 2.493(6) yes 55501
C(29) C(48) 2.419(5) yes 55501
C(29) C(343) 3.050(7) yes 55501
C(29) H(1) 3.551(6) no 66502
C(29) H(4) 3.482(5) no 66502
C(29) H(20) 2.738(8) no 55501
C(29) H(31) 2.128(7) no 55501
C(29) H(32) 3.369(6) no 55501
C(30) S(1) 3.453(4) yes 55501
C(30) O(1) 3.117(4) yes 55501
C(30) N(1) 2.552(5) yes 55501
C(30) C(12) 2.484(5) yes 55501
C(30) C(15) 2.883(6) yes 55501
C(30) C(22) 2.782(6) yes 55501
C(30) C(26) 2.464(6) yes 55501
C(30) C(39) 2.428(7) yes 55501
C(30) C(40) 2.424(5) yes 55501
C(30) H(9) 3.420(7) no 55501
C(30) H(11) 3.443(5) no 55501
C(30) H(12) 2.081(6) no 55501
C(30) H(13) 3.492(8) no 55501
C(30) H(29) 3.373(6) no 55501
C(30) H(35) 2.884(7) no 56502
C(30) H(39) 3.400(7) no 55501
C(33) C(8) 2.429(5) yes 55501
C(33) C(15) 2.505(7) yes 55501
C(33) C(23) 3.211(6) yes 55501
C(33) C(26) 3.032(7) yes 55501
C(33) C(29) 2.776(5) yes 55501
C(33) C(34) 2.392(5) yes 55501
C(33) C(35) 3.080(7) yes 55501
C(33) H(31) 3.303(6) no 55501
C(33) H(32) 2.060(7) no 55501
C(33) H(34) 2.564(7) no 55501
C(34) C(8) 2.422(7) yes 55501
C(34) C(9) 2.802(6) yes 55501
C(34) C(33) 2.392(5) yes 55501
C(34) C(71) 3.544(8) yes 56502
C(34) C(75) 3.539(8) yes 56502
C(34) H(1) 3.324(6) no 66502
C(34) H(30) 2.087(6) no 55501
C(34) H(32) 2.144(5) no 55501
C(34) H(33) 3.393(5) no 55501
C(35) C(9) 3.498(6) yes 55501
C(35) C(15) 3.445(5) yes 55501
C(35) C(23) 3.547(7) yes 56502
C(35) C(26) 2.641(6) yes 55501
C(35) C(33) 3.080(7) yes 55501
C(35) C(37) 2.398(6) yes 55501
C(35) C(52) 2.831(5) yes 55501
C(35) C(68) 2.425(6) yes 55501
C(35) H(13) 3.423(6) no 56502
C(35) H(33) 2.493(7) no 55501
C(35) H(35) 2.166(6) no 55501
C(35) H(36) 3.468(5) no 55501
C(36) C(11) 2.537(6) yes 55501
C(36) C(16) 3.068(5) yes 55501
C(36) C(18) 2.769(5) yes 55501
C(36) C(24) 2.433(6) yes 55501
C(36) C(46) 2.378(5) yes 55501
C(36) C(50) 2.946(5) yes 55501
C(36) C(341) 3.085(6) yes 55501
C(36) H(26) 3.174(7) no 55501
C(36) H(28) 2.120(6) no 55501
C(36) H(82) 3.192(5) no 55501
C(37) S(1) 2.651(4) yes 55501
C(37) O(39) 3.020(5) yes 55501
C(37) C(21) 3.029(7) yes 55501
C(37) C(26) 2.303(5) yes 55501
C(37) C(35) 2.398(6) yes 55501
C(37) C(44) 2.282(5) yes 55501
C(37) C(57) 3.308(7) yes 55501
C(37) C(59) 2.724(6) yes 55501
C(37) C(68) 2.356(6) yes 55501
C(37) H(13) 3.455(9) no 55501
C(37) H(34) 3.334(5) no 55501
C(37) H(34) 3.439(7) no 56502
C(37) H(36) 3.364(6) no 55501
C(37) H(37) 2.260(5) no 55501
C(37) H(41) 3.235(6) no 55501
C(38) C(8) 2.581(5) yes 55501
C(38) C(13) 2.451(6) yes 55501
C(38) C(14) 2.449(5) yes 55501
C(38) C(16) 2.462(5) yes 55501
C(38) C(17) 2.798(5) yes 55501
C(38) C(24) 2.836(5) yes 55501
C(38) C(29) 3.025(6) yes 55501
C(38) C(43) 2.471(5) yes 55501
C(38) C(343) 2.538(6) yes 55501
C(38) H(16) 2.874(9) no 66502
C(38) H(20) 2.796(6) no 55501
C(38) H(30) 2.722(6) no 55501
C(38) H(42) 3.430(9) no 66502
C(39) C(20) 2.821(7) yes 55501
C(39) C(30) 2.428(7) yes 55501
C(39) C(40) 2.405(6) yes 55501
C(39) C(346) 3.545(6) yes 65501
C(39) H(9) 1.094(7) no 55501
C(39) H(10) 2.128(5) no 55501
C(39) H(11) 3.391(5) no 55501
C(39) H(12) 2.092(6) no 55501
C(39) H(35) 3.500(6) no 56502
C(39) H(40) 2.813(6) no 65501
C(39) H(43) 3.581(8) no 55501
C(39) H(48) 3.425(8) no 65501
C(40) C(12) 2.517(7) yes 55501
C(40) C(14) 2.998(6) yes 55501
C(40) C(18) 3.049(7) yes 55501
C(40) C(24) 3.157(7) yes 55501
C(40) C(30) 2.424(5) yes 55501
C(40) C(39) 2.405(6) yes 55501
C(40) C(47) 2.771(5) yes 55501
C(40) H(9) 3.386(6) no 55501
C(40) H(10) 2.120(7) no 55501
C(40) H(11) 1.108(5) no 55501
C(40) H(29) 2.485(7) no 55501
C(40) H(32) 3.106(5) no 65501
C(40) H(35) 3.196(7) no 56502
C(40) H(43) 3.067(8) no 66502
C(40) H(48) 3.253(7) no 65501
C(41) C(13) 2.439(6) yes 55501
C(41) C(18) 2.397(6) yes 55501
C(41) C(24) 2.808(6) yes 55501
C(41) H(27) 2.095(5) no 55501
C(41) H(29) 3.341(6) no 55501
C(41) H(82) 2.003(5) no 55501
C(42) C(9) 2.479(5) yes 55501
C(42) C(11) 2.466(5) yes 55501
C(42) C(12) 2.454(5) yes 55501
C(42) C(13) 2.783(5) yes 55501
C(42) C(15) 2.835(5) yes 55501
C(42) C(24) 2.434(6) yes 55501
C(42) C(28) 2.529(5) yes 55501
C(42) C(29) 2.493(6) yes 55501
C(42) C(343) 2.987(6) yes 55501
C(42) H(16) 3.090(9) no 66502
C(42) H(20) 2.703(6) no 55501
C(42) H(30) 2.731(6) no 55501
C(43) C(11) 2.862(5) yes 55501
C(43) C(16) 2.470(6) yes 55501
C(43) C(38) 2.471(5) yes 55501
C(43) C(63) 2.400(6) yes 55501
C(43) C(64) 2.786(6) yes 55501
C(43) C(343) 2.428(5) yes 55501
C(43) H(4) 2.848(8) no 66502
C(43) H(5) 3.409(7) no 66502
C(43) H(17) 2.118(5) no 55501
C(43) H(18) 2.108(5) no 55501
C(43) H(19) 3.300(6) no 55501
C(43) H(20) 3.385(5) no 55501
C(43) H(30) 3.535(6) no 55501
C(43) H(42) 2.866(9) no 66502
C(44) S(1) 2.657(3) yes 55501
C(44) O(1) 2.944(4) yes 55501
C(44) C(12) 2.791(5) yes 55501
C(44) C(15) 2.428(5) yes 55501
C(44) C(20) 2.432(5) yes 55501
C(44) C(21) 3.179(6) yes 55501
C(44) C(23) 2.291(6) yes 55501
C(44) C(37) 2.282(5) yes 55501
C(44) C(47) 2.507(7) yes 55501
C(44) C(342) 3.243(7) yes 55501
C(44) H(12) 2.683(7) no 55501
C(44) H(13) 3.360(9) no 55501
C(44) H(35) 3.267(7) no 56502
C(44) H(39) 3.022(7) no 55501
C(45) C(17) 2.472(6) yes 55501
C(45) C(28) 2.459(5) yes 55501
C(45) C(64) 2.401(6) yes 55501
C(45) C(72) 3.521(9) yes 66502
C(45) C(73) 3.581(9) yes 66502
C(45) C(343) 2.791(5) yes 55501
C(45) H(4) 2.766(9) no 66502
C(45) H(5) 2.917(9) no 66502
C(45) H(17) 2.645(6) no 55501
C(45) H(19) 2.024(6) no 55501
C(45) H(21) 3.348(6) no 55501
C(45) H(42) 3.438(8) no 66502
C(46) C(13) 2.793(5) yes 55501
C(46) C(24) 2.416(6) yes 55501
C(46) C(36) 2.378(5) yes 55501
C(46) H(27) 3.328(5) no 55501
C(46) H(28) 2.156(6) no 55501
C(46) H(29) 2.112(6) no 55501
C(46) H(48) 3.490(7) no 65501
C(47) O(1) 2.984(5) yes 55501
C(47) N(1) 3.026(6) yes 55501
C(47) C(20) 2.447(6) yes 55501
C(47) C(22) 2.388(5) yes 55501
C(47) C(40) 2.771(5) yes 55501
C(47) C(44) 2.507(7) yes 55501
C(47) H(9) 2.142(7) no 55501
C(47) H(10) 3.347(6) no 55501
C(47) H(13) 2.961(7) no 55501
C(47) H(35) 3.221(6) no 56502
C(47) H(40) 3.555(6) no 65501
C(48) C(8) 2.809(6) yes 55501
C(48) C(9) 2.431(7) yes 55501
C(48) C(29) 2.419(5) yes 55501
C(48) C(51) 3.394(7) yes 56502
C(48) C(71) 3.473(8) yes 56502
C(48) H(30) 3.340(5) no 55501
C(48) H(31) 2.078(5) no 55501
C(48) H(33) 2.154(5) no 55501
C(48) H(34) 3.264(7) no 55501
C(49) C(60) 2.756(9) yes 55501
C(49) C(62) 2.40(1) yes 55501
C(49) C(344) 2.422(8) yes 55501
C(49) H(6) 3.004(7) no 55501
C(49) H(7) 2.100(9) no 55501
C(49) H(8) 2.181(9) no 55501
C(49) H(44) 1.100(8) no 55501
C(49) H(45) 3.585(9) no 55501
C(49) H(50) 3.42(1) no 55501
C(50) C(11) 2.594(5) yes 55501
C(50) C(13) 3.094(5) yes 55501
C(50) C(17) 2.438(6) yes 55501
C(50) C(36) 2.946(5) yes 55501
C(50) C(53) 2.402(7) yes 55501
C(50) C(347) 2.404(6) yes 55501
C(50) C(348) 2.768(6) yes 55501
C(50) H(17) 2.593(6) no 55501
C(50) H(22) 2.153(7) no 55501
C(50) H(23) 3.336(6) no 55501
C(50) H(25) 3.404(7) no 55501
C(50) H(26) 2.101(7) no 55501
C(50) H(27) 2.288(6) no 55501
C(51) C(48) 3.394(7) yes 56502
C(51) C(56) 2.366(8) yes 55501
C(51) C(67) 2.744(7) yes 55501
C(51) C(75) 2.396(8) yes 55501
C(51) H(11) 3.216(8) no 66502
C(51) H(12) 3.506(9) no 55501
C(51) H(13) 2.13(1) no 55501
C(51) H(14) 3.330(8) no 55501
C(51) H(16) 2.20(1) no 55501
C(51) H(32) 3.050(7) no 56502
C(51) H(36) 3.160(7) no 65501
C(51) H(42) 3.306(8) no 55501
C(51) H(43) 1.166(6) no 55501
C(52) S(1) 3.285(5) yes 55501
C(52) O(39) 3.020(5) yes 55501
C(52) N(1) 2.527(5) yes 55501
C(52) C(23) 2.452(5) yes 55501
C(52) C(35) 2.831(5) yes 55501
C(52) C(57) 3.504(8) yes 55501
C(52) C(59) 2.415(6) yes 55501
C(52) H(20) 3.010(7) no 56502
C(52) H(35) 3.346(6) no 55501
C(52) H(36) 2.133(6) no 55501
C(52) H(37) 1.168(5) no 55501
C(52) H(41) 3.012(8) no 55501
C(53) C(50) 2.402(7) yes 55501
C(53) C(347) 2.407(8) yes 55501
C(53) C(350) 2.779(8) yes 55501
C(53) H(23) 3.335(8) no 55501
C(53) H(24) 2.054(7) no 55501
C(53) H(26) 2.189(7) no 55501
C(53) H(27) 3.349(7) no 55501
C(53) H(31) 3.308(8) no 65501
C(54) C(65) 2.410(7) yes 55501
C(54) C(72) 2.774(9) yes 55501
C(54) C(73) 2.401(9) yes 55501
C(54) H(1) 3.359(6) no 55501
C(54) H(2) 2.025(6) no 55501
C(54) H(5) 3.399(9) no 55501
C(54) H(6) 2.212(7) no 55501
C(54) H(45) 3.313(9) no 65501
C(55) C(1) 2.409(9) yes 55501
C(55) C(60) 2.376(8) yes 55501
C(55) C(344) 2.801(8) yes 55501
C(55) H(5) 3.332(7) no 55501
C(55) H(6) 3.202(9) no 55501
C(55) H(7) 1.205(8) no 55501
C(55) H(8) 3.45(1) no 55501
C(55) H(44) 2.13(1) no 55501
C(55) H(45) 3.026(9) no 55501
C(55) H(50) 2.13(1) no 55501
C(56) C(51) 2.366(8) yes 55501
C(56) C(71) 2.75(1) yes 55501
C(56) C(75) 2.39(1) yes 55501
C(56) H(14) 3.51(1) no 55501
C(56) H(15) 1.939(9) no 55501
C(56) H(16) 2.180(8) no 55501
C(56) H(26) 3.417(9) no 66502
C(56) H(31) 3.224(8) no 56502
C(56) H(42) 1.09(1) no 55501
C(56) H(43) 3.434(7) no 55501
C(57) S(1) 2.729(6) yes 55501
C(57) S(1) 2.367(5) yes 55503
C(57) O(39) 2.963(7) yes 55501
C(57) N(1) 3.531(7) yes 55501
C(57) C(37) 3.308(7) yes 55501
C(57) C(52) 3.504(8) yes 55501
C(57) C(58) 2.411(8) yes 55501
C(57) C(66) 2.765(7) yes 55501
C(57) C(342) 2.422(6) yes 55501
C(57) H(39) 3.359(6) no 55501
C(57) H(39) 3.569(6) no 55502
C(57) H(40) 2.159(8) no 55501
C(57) H(41) 1.107(7) no 55501
C(58) S(1) 2.761(5) yes 55503
C(58) O(1) 3.483(6) yes 55502
C(58) C(21) 2.769(8) yes 55501
C(58) C(57) 2.411(8) yes 55501
C(58) C(342) 2.413(8) yes 55501
C(58) H(33) 3.536(6) no 55501
C(58) H(38) 2.095(7) no 55501
C(58) H(39) 3.399(8) no 55501
C(58) H(40) 2.090(6) no 55501
C(58) H(41) 3.446(7) no 55501
C(58) H(47) 2.050(9) no 55501
C(58) H(48) 2.155(8) no 55501
C(58) H(49) 2.040(8) no 55501
C(59) C(23) 2.390(6) yes 55501
C(59) C(26) 3.471(8) yes 56502
C(59) C(37) 2.724(6) yes 55501
C(59) C(52) 2.415(6) yes 55501
C(59) H(33) 3.594(7) no 55501
C(59) H(34) 2.078(5) no 55501
C(59) H(36) 2.225(6) no 55501
C(59) H(37) 3.464(6) no 55501
C(60) C(1) 2.36(1) yes 55501
C(60) C(49) 2.756(9) yes 55501
C(60) C(55) 2.376(8) yes 55501
C(60) H(7) 3.512(8) no 55501
C(60) H(8) 3.45(1) no 55501
C(60) H(17) 3.067(6) no 66502
C(60) H(22) 3.558(8) no 66502
C(60) H(46) 2.31(1) no 55501
C(60) H(50) 2.26(1) no 55501
C(61) C(67) 2.394(8) yes 55501
C(61) C(71) 2.38(1) yes 55501
C(61) C(75) 2.76(1) yes 55501
C(61) H(11) 3.260(7) no 66502
C(61) H(13) 3.35(1) no 55501
C(61) H(15) 3.219(7) no 55501
C(61) H(16) 1.164(9) no 55501
C(61) H(31) 3.436(7) no 56502
C(61) H(32) 3.349(7) no 56502
C(61) H(36) 2.939(7) no 65501
C(61) H(42) 2.070(8) no 55501
C(61) H(43) 2.198(8) no 55501
C(62) C(1) 2.77(1) yes 55501
C(62) C(49) 2.40(1) yes 55501
C(62) C(344) 2.45(1) yes 55501
C(62) H(5) 3.390(8) no 55501
C(62) H(7) 2.302(9) no 55501
C(62) H(18) 3.483(7) no 66502
C(62) H(44) 3.34(1) no 55501
C(62) H(45) 1.819(9) no 55501
C(62) H(50) 1.15(1) no 55501
C(63) C(28) 2.813(6) yes 55501
C(63) C(43) 2.400(6) yes 55501
C(63) C(72) 3.569(9) yes 66502
C(63) C(343) 2.406(5) yes 55501
C(63) H(4) 2.782(9) no 66502
C(63) H(5) 3.576(9) no 66502
C(63) H(18) 2.103(6) no 55501
C(63) H(20) 3.331(5) no 55501
C(63) H(21) 2.139(6) no 55501
C(64) C(28) 2.439(6) yes 55501
C(64) C(43) 2.786(6) yes 55501
C(64) C(45) 2.401(6) yes 55501
C(64) H(4) 2.897(9) no 66502
C(64) H(14) 3.398(7) no 56502
C(64) H(18) 3.357(6) no 55501
C(64) H(19) 2.133(5) no 55501
C(64) H(20) 2.067(5) no 55501
C(64) H(30) 3.599(7) no 55501
C(64) H(37) 3.212(6) no 56502
C(65) C(54) 2.410(7) yes 55501
C(65) C(69) 2.768(6) yes 55501
C(65) C(73) 2.401(7) yes 55501
C(65) H(2) 2.197(9) no 55501
C(65) H(3) 3.386(7) no 55501
C(65) H(4) 2.154(9) no 55501
C(65) H(5) 3.398(7) no 55501
C(65) H(15) 3.091(8) no 65501
C(65) H(30) 3.523(6) no 66502
C(65) H(31) 3.563(5) no 66502
C(66) S(1) 2.392(4) yes 55503
C(66) C(21) 2.378(7) yes 55501
C(66) C(57) 2.765(7) yes 55501
C(66) C(74) 2.523(9) yes 55501
C(66) C(346) 2.391(6) yes 55501
C(66) H(33) 3.529(6) no 55501
C(66) H(39) 2.167(8) no 55501
C(66) H(40) 3.328(7) no 55501
C(66) H(47) 3.030(9) no 55501
C(66) H(48) 3.316(8) no 55501
C(66) H(49) 2.442(9) no 55501
C(67) C(51) 2.744(7) yes 55501
C(67) C(61) 2.394(8) yes 55501
C(67) C(71) 2.377(8) yes 55501
C(67) H(13) 3.392(8) no 55501
C(67) H(14) 2.31(1) no 55501
C(67) H(16) 3.437(9) no 55501
C(67) H(31) 3.262(8) no 56502
C(67) H(42) 2.23(1) no 55501
C(68) C(15) 3.592(8) yes 56502
C(68) C(23) 2.779(6) yes 55501
C(68) C(35) 2.425(6) yes 55501
C(68) C(37) 2.356(6) yes 55501
C(68) H(20) 3.399(7) no 56502
C(68) H(34) 3.330(5) no 55501
C(68) H(35) 2.090(6) no 55501
C(68) H(36) 1.140(6) no 55501
C(68) H(37) 2.200(6) no 55501
C(69) C(65) 2.768(6) yes 55501
C(69) C(70) 2.375(7) yes 55501
C(69) C(72) 2.404(7) yes 55501
C(69) H(2) 3.288(8) no 55501
C(69) H(3) 2.114(9) no 55501
C(69) H(4) 3.401(8) no 55501
C(69) H(5) 2.147(9) no 55501
C(69) H(6) 1.106(6) no 55501
C(70) C(69) 2.375(7) yes 55501
C(70) C(72) 2.392(9) yes 55501
C(70) C(73) 2.760(8) yes 55501
C(70) H(1) 2.162(7) no 55501
C(70) H(3) 2.120(7) no 55501
C(70) H(4) 3.414(9) no 55501
C(70) H(6) 3.404(7) no 55501
C(70) H(45) 3.430(9) no 65501
C(71) C(34) 3.544(8) yes 56502
C(71) C(48) 3.473(8) yes 56502
C(71) C(56) 2.75(1) yes 55501
C(71) C(61) 2.38(1) yes 55501
C(71) C(67) 2.377(8) yes 55501
C(71) H(12) 2.941(8) no 55501
C(71) H(13) 1.100(9) no 55501
C(71) H(14) 2.044(8) no 55501
C(71) H(15) 3.421(8) no 55501
C(71) H(16) 3.45(1) no 55501
C(71) H(32) 3.536(8) no 56502
C(71) H(34) 3.263(7) no 56502
C(71) H(43) 2.187(8) no 55501
C(72) C(45) 3.521(9) yes 66502
C(72) C(54) 2.774(9) yes 55501
C(72) C(63) 3.569(9) yes 66502
C(72) C(69) 2.404(7) yes 55501
C(72) C(70) 2.392(9) yes 55501
C(72) H(1) 2.063(7) no 55501
C(72) H(2) 3.375(9) no 55501
C(72) H(4) 1.116(9) no 55501
C(72) H(5) 2.189(7) no 55501
C(72) H(6) 3.376(7) no 55501
C(72) H(30) 3.290(6) no 66502
C(73) C(45) 3.581(9) yes 66502
C(73) C(54) 2.401(9) yes 55501
C(73) C(65) 2.401(7) yes 55501
C(73) C(70) 2.760(8) yes 55501
C(73) H(1) 3.330(6) no 55501
C(73) H(3) 3.348(9) no 55501
C(73) H(4) 2.177(7) no 55501
C(73) H(5) 1.102(8) no 55501
C(73) H(6) 2.095(8) no 55501
C(73) H(18) 3.480(9) no 66502
C(74) O(1) 3.439(5) yes 55502
C(74) C(66) 2.523(9) yes 55501
C(74) C(346) 2.521(8) yes 55501
C(74) H(38) 2.676(8) no 55501
C(74) H(40) 2.631(7) no 55501
C(74) H(49) 1.120(7) no 55501
C(75) C(34) 3.539(8) yes 56502
C(75) C(51) 2.396(8) yes 55501
C(75) C(56) 2.39(1) yes 55501
C(75) C(61) 2.76(1) yes 55501
C(75) H(13) 2.192(8) no 55501
C(75) H(14) 1.15(1) no 55501
C(75) H(15) 2.252(9) no 55501
C(75) H(31) 3.486(9) no 56502
C(75) H(42) 3.42(1) no 55501
C(75) H(43) 3.442(7) no 55501
C(341) C(11) 3.234(6) yes 55501
C(341) C(13) 3.351(5) yes 55501
C(341) C(16) 2.486(6) yes 55501
C(341) C(17) 3.471(6) yes 55501
C(341) C(36) 3.085(6) yes 55501
C(341) C(347) 2.772(7) yes 55501
C(341) C(348) 2.395(7) yes 55501
C(341) C(350) 2.407(7) yes 55501
C(341) H(22) 3.383(7) no 55501
C(341) H(24) 3.295(7) no 55501
C(341) H(25) 2.189(7) no 55501
C(341) H(26) 1.094(7) no 55501
C(341) H(27) 2.638(7) no 55501
C(341) H(31) 2.888(8) no 65501
C(342) S(1) 2.719(5) yes 55501
C(342) S(1) 1.996(4) yes 55503
C(342) O(1) 3.017(6) yes 55501
C(342) N(1) 3.385(7) yes 55501
C(342) C(26) 3.462(6) yes 55501
C(342) C(44) 3.243(7) yes 55501
C(342) C(57) 2.422(6) yes 55501
C(342) C(58) 2.413(8) yes 55501
C(342) C(346) 2.780(7) yes 55501
C(342) H(38) 2.131(8) no 55501
C(342) H(41) 3.387(6) no 55501
C(343) C(8) 3.100(6) yes 55501
C(343) C(29) 3.050(7) yes 55501
C(343) C(38) 2.538(6) yes 55501
C(343) C(42) 2.987(6) yes 55501
C(343) C(43) 2.428(5) yes 55501
C(343) C(45) 2.791(5) yes 55501
C(343) C(63) 2.406(5) yes 55501
C(343) H(4) 2.948(8) no 66502
C(343) H(14) 3.593(7) no 56502
C(343) H(16) 3.468(7) no 66502
C(343) H(19) 3.336(5) no 55501
C(343) H(21) 2.097(6) no 55501
C(343) H(30) 2.681(8) no 55501
C(343) H(37) 2.981(6) no 56502
C(344) C(49) 2.422(8) yes 55501
C(344) C(55) 2.801(8) yes 55501
C(344) C(62) 2.45(1) yes 55501
C(344) H(8) 2.22(1) no 55501
C(344) H(22) 3.128(6) no 66502
C(344) H(44) 3.440(8) no 55501
C(344) H(45) 2.11(1) no 55501
C(344) H(46) 1.307(9) no 55501
C(344) H(50) 3.51(1) no 55501
C(346) S(1) 2.701(5) yes 55503
C(346) O(1) 2.701(6) yes 55503
C(346) O(39) 2.701(6) yes 55503
C(346) N(1) 2.701(6) yes 55503
C(346) C(1) 2.701(7) yes 55503
C(346) C(8) 2.701(6) yes 55503
C(346) C(9) 2.701(6) yes 55503
C(346) C(11) 2.701(6) yes 55503
C(346) C(12) 2.701(6) yes 55503
C(346) C(13) 2.701(6) yes 55503
C(346) C(14) 2.701(6) yes 55503
C(346) C(15) 2.701(6) yes 55503
C(346) C(16) 2.701(6) yes 55503
C(346) C(17) 2.701(6) yes 55503
C(346) C(18) 2.701(6) yes 55503
C(346) C(20) 2.701(6) yes 55503
C(346) C(21) 2.387(8) yes 55501
C(346) C(21) 2.701(6) yes 55503
C(346) C(22) 2.701(7) yes 55503
C(346) C(23) 2.701(6) yes 55503
C(346) C(24) 2.701(6) yes 55503
C(346) C(26) 2.701(6) yes 55503
C(346) C(28) 2.701(6) yes 55503
C(346) C(29) 2.701(6) yes 55503
C(346) C(30) 2.701(6) yes 55503
C(346) C(33) 2.701(6) yes 55503
C(346) C(34) 2.701(6) yes 55503
C(346) C(35) 2.701(6) yes 55503
C(346) C(36) 2.701(6) yes 55503
C(346) C(37) 2.701(6) yes 55503
C(346) C(38) 2.701(6) yes 55503
C(346) C(39) 2.701(6) yes 55503
C(346) C(40) 2.701(6) yes 55503
C(346) C(41) 2.701(6) yes 55503
C(346) C(42) 2.701(6) yes 55503
C(346) C(43) 2.701(6) yes 55503
C(346) C(44) 2.701(6) yes 55503
C(346) C(45) 2.701(6) yes 55503
C(346) C(46) 2.701(6) yes 55503
C(346) C(47) 2.701(6) yes 55503
C(346) C(48) 2.701(6) yes 55503
C(346) C(49) 2.701(7) yes 55503
C(346) C(50) 2.701(6) yes 55503
C(346) C(51) 2.701(7) yes 55503
C(346) C(52) 2.701(7) yes 55503
C(346) C(53) 2.701(7) yes 55503
C(346) C(54) 2.701(7) yes 55503
C(346) C(55) 2.701(7) yes 55503
C(346) C(56) 2.701(8) yes 55503
C(346) C(57) 2.701(7) yes 55503
C(346) C(58) 2.701(7) yes 55503
C(346) C(59) 2.701(6) yes 55503
C(346) C(60) 2.701(8) yes 55503
C(346) C(61) 2.701(7) yes 55503
C(346) C(62) 2.701(8) yes 55503
C(346) C(63) 2.701(7) yes 55503
C(346) C(64) 2.701(6) yes 55503
C(346) C(65) 2.701(7) yes 55503
C(346) C(66) 2.391(6) yes 55501
C(346) C(66) 2.701(7) yes 55503
C(346) C(67) 2.701(8) yes 55503
C(346) C(68) 2.701(7) yes 55503
C(346) C(69) 2.701(7) yes 55503
C(346) C(70) 2.701(7) yes 55503
C(346) C(71) 2.701(7) yes 55503
C(346) C(72) 2.701(7) yes 55503
C(346) C(73) 2.701(7) yes 55503
C(346) C(74) 2.521(8) yes 55501
C(346) C(74) 2.701(7) yes 55503
C(346) C(75) 2.701(7) yes 55503
C(346) C(341) 2.701(6) yes 55503
C(346) C(342) 2.780(7) yes 55501
C(346) C(342) 2.701(7) yes 55503
C(346) C(343) 2.701(6) yes 55503
C(346) C(344) 2.701(8) yes 55503
C(346) C(346) 2.701(7) yes 55503
C(346) C(347) 2.701(7) yes 55503
C(346) C(348) 2.701(7) yes 55503
C(346) C(350) 2.701(6) yes 55503
C(346) H(1) 2.701(7) no 55503
C(346) H(2) 2.701(7) no 55503
C(346) H(3) 2.701(7) no 55503
C(346) H(4) 2.701(7) no 55503
C(346) H(5) 2.701(7) no 55503
C(346) H(6) 2.701(7) no 55503
C(346) H(7) 2.701(7) no 55503
C(346) H(8) 2.701(7) no 55503
C(346) H(9) 2.701(6) no 55503
C(346) H(10) 2.701(7) no 55503
C(346) H(11) 2.701(6) no 55503
C(346) H(12) 2.701(6) no 55503
C(346) H(13) 2.701(7) no 55503
C(346) H(14) 2.701(7) no 55503
C(346) H(15) 2.701(8) no 55503
C(346) H(16) 2.701(7) no 55503
C(346) H(17) 2.701(6) no 55503
C(346) H(18) 2.701(6) no 55503
C(346) H(19) 2.701(7) no 55503
C(346) H(20) 2.701(6) no 55503
C(346) H(21) 2.701(6) no 55503
C(346) H(22) 2.701(6) no 55503
C(346) H(23) 2.701(7) no 55503
C(346) H(24) 2.701(7) no 55503
C(346) H(25) 2.701(7) no 55503
C(346) H(26) 2.701(6) no 55503
C(346) H(27) 2.701(6) no 55503
C(346) H(28) 2.701(6) no 55503
C(346) H(29) 2.701(6) no 55503
C(346) H(30) 2.701(6) no 55503
C(346) H(31) 2.701(6) no 55503
C(346) H(32) 2.701(6) no 55503
C(346) H(33) 2.701(6) no 55503
C(346) H(34) 2.701(6) no 55503
C(346) H(35) 2.701(6) no 55503
C(346) H(36) 2.701(7) no 55503
C(346) H(37) 2.701(7) no 55503
C(346) H(38) 3.343(6) no 55501
C(346) H(38) 2.701(7) no 55503
C(346) H(39) 3.559(6) no 55502
C(346) H(39) 2.701(7) no 55503
C(346) H(40) 2.701(7) no 55503
C(346) H(41) 2.208(8) no 55501
C(346) H(41) 2.701(7) no 55503
C(346) H(42) 2.701(8) no 55503
C(346) H(43) 2.701(7) no 55503
C(346) H(44) 2.701(7) no 55503
C(346) H(45) 2.701(8) no 55503
C(346) H(46) 2.701(8) no 55503
C(346) H(47) 2.890(9) no 55501
C(346) H(47) 2.701(7) no 55503
C(346) H(48) 2.751(8) no 55501
C(346) H(48) 2.701(7) no 55503
C(346) H(49) 3.342(8) no 55501
C(346) H(49) 2.701(7) no 55503
C(346) H(50) 2.701(8) no 55503
C(346) H(82) 2.701(6) no 55503
C(347) C(50) 2.404(6) yes 55501
C(347) C(53) 2.407(8) yes 55501
C(347) C(341) 2.772(7) yes 55501
C(347) H(22) 2.100(7) no 55501
C(347) H(24) 2.156(8) no 55501
C(347) H(25) 3.309(8) no 55501
C(347) H(27) 3.441(5) no 55501
C(347) H(46) 3.006(8) no 66502
C(348) C(50) 2.768(6) yes 55501
C(348) C(341) 2.395(7) yes 55501
C(348) C(350) 2.395(7) yes 55501
C(348) H(22) 3.335(7) no 55501
C(348) H(23) 2.086(9) no 55501
C(348) H(25) 2.055(9) no 55501
C(348) H(26) 3.416(7) no 55501
C(350) C(16) 2.487(6) yes 55501
C(350) C(17) 3.044(6) yes 55501
C(350) C(53) 2.779(8) yes 55501
C(350) C(341) 2.407(7) yes 55501
C(350) C(348) 2.395(7) yes 55501
C(350) H(17) 2.834(6) no 55501
C(350) H(23) 2.104(6) no 55501
C(350) H(24) 3.373(7) no 55501
C(350) H(26) 3.359(7) no 55501
C(350) H(27) 2.779(5) no 55501
C(350) H(46) 2.918(7) no 66502
H(1) C(29) 3.551(6) no 66502
H(1) C(34) 3.324(6) no 66502
H(1) C(54) 3.359(6) no 55501
H(1) C(56) 3.392(8) no 65501
H(1) C(67) 3.028(8) no 65501
H(1) C(70) 2.162(7) no 55501
H(1) C(72) 2.063(7) no 55501
H(1) C(73) 3.330(6) no 55501
H(2) C(54) 2.025(6) no 55501
H(2) C(60) 3.454(9) no 65501
H(2) C(65) 2.197(9) no 55501
H(2) C(69) 3.288(8) no 55501
H(2) C(72) 3.375(9) no 55501
H(3) C(60) 3.393(9) no 65501
H(3) C(65) 3.386(7) no 55501
H(3) C(69) 2.114(9) no 55501
H(3) C(70) 2.120(7) no 55501
H(3) C(73) 3.348(9) no 55501
H(4) C(28) 2.930(8) no 66502
H(4) C(29) 3.482(5) no 66502
H(4) C(43) 2.848(8) no 66502
H(4) C(45) 2.766(9) no 66502
H(4) C(63) 2.782(9) no 66502
H(4) C(64) 2.897(9) no 66502
H(4) C(65) 2.154(9) no 55501
H(4) C(69) 3.401(8) no 55501
H(4) C(70) 3.414(9) no 55501
H(4) C(72) 1.116(9) no 55501
H(4) C(73) 2.177(7) no 55501
H(4) C(343) 2.948(8) no 66502
H(5) C(43) 3.409(7) no 66502
H(5) C(45) 2.917(9) no 66502
H(5) C(54) 3.399(9) no 55501
H(5) C(55) 3.332(7) no 55501
H(5) C(62) 3.390(8) no 55501
H(5) C(63) 3.576(9) no 66502
H(5) C(65) 3.398(7) no 55501
H(5) C(69) 2.147(9) no 55501
H(5) C(72) 2.189(7) no 55501
H(5) C(73) 1.102(8) no 55501
H(6) C(49) 3.004(7) no 55501
H(6) C(54) 2.212(7) no 55501
H(6) C(55) 3.202(9) no 55501
H(6) C(69) 1.106(6) no 55501
H(6) C(70) 3.404(7) no 55501
H(6) C(72) 3.376(7) no 55501
H(6) C(73) 2.095(8) no 55501
H(7) C(1) 3.370(9) no 55501
H(7) C(49) 2.100(9) no 55501
H(7) C(55) 1.205(8) no 55501
H(7) C(60) 3.512(8) no 55501
H(7) C(62) 2.302(9) no 55501
H(8) C(1) 1.17(1) no 55501
H(8) C(49) 2.181(9) no 55501
H(8) C(55) 3.45(1) no 55501
H(8) C(60) 3.45(1) no 55501
H(8) C(344) 2.22(1) no 55501
H(9) C(22) 2.169(6) no 55501
H(9) C(30) 3.420(7) no 55501
H(9) C(39) 1.094(7) no 55501
H(9) C(40) 3.386(6) no 55501
H(9) C(47) 2.142(7) no 55501
H(9) C(57) 3.488(6) no 65501
H(9) C(59) 3.166(7) no 65501
H(9) C(68) 3.165(8) no 65501
H(9) C(346) 3.153(7) no 65501
H(10) C(20) 3.395(7) no 55501
H(10) C(33) 3.039(6) no 65501
H(10) C(35) 2.983(8) no 65501
H(10) C(39) 2.128(5) no 55501
H(10) C(40) 2.120(7) no 55501
H(10) C(47) 3.347(6) no 55501
H(10) C(48) 3.217(5) no 65501
H(10) C(59) 3.203(8) no 65501
H(10) C(346) 3.524(6) no 65501
H(11) C(12) 2.782(6) no 55501
H(11) C(13) 3.556(6) no 55501
H(11) C(14) 2.689(7) no 55501
H(11) C(18) 2.748(8) no 55501
H(11) C(20) 2.201(5) no 55501
H(11) C(22) 2.109(6) no 55501
H(11) C(24) 2.575(7) no 55501
H(11) C(30) 3.443(5) no 55501
H(11) C(39) 3.391(5) no 55501
H(11) C(40) 1.108(5) no 55501
H(11) C(48) 3.306(6) no 65501
H(11) C(51) 3.216(8) no 66502
H(11) C(61) 3.260(7) no 66502
H(12) S(1) 3.070(5) no 55501
H(12) O(1) 2.421(6) no 55501
H(12) N(1) 2.681(6) no 55501
H(12) C(20) 3.342(5) no 55501
H(12) C(22) 3.324(5) no 55501
H(12) C(30) 2.081(6) no 55501
H(12) C(39) 2.092(6) no 55501
H(12) C(44) 2.683(7) no 55501
H(12) C(51) 3.506(9) no 55501
H(12) C(71) 2.941(8) no 55501
H(13) N(1) 2.719(9) no 55501
H(13) C(30) 3.492(8) no 55501
H(13) C(35) 3.423(6) no 56502
H(13) C(37) 3.455(9) no 55501
H(13) C(44) 3.360(9) no 55501
H(13) C(47) 2.961(7) no 55501
H(13) C(51) 2.13(1) no 55501
H(13) C(61) 3.35(1) no 55501
H(13) C(67) 3.392(8) no 55501
H(13) C(71) 1.100(9) no 55501
H(13) C(75) 2.192(8) no 55501
H(14) O(39) 2.919(9) no 55501
H(14) N(1) 3.546(8) no 55501
H(14) C(51) 3.330(8) no 55501
H(14) C(56) 3.51(1) no 55501
H(14) C(64) 3.398(7) no 56502
H(14) C(67) 2.31(1) no 55501
H(14) C(71) 2.044(8) no 55501
H(14) C(75) 1.15(1) no 55501
H(14) C(343) 3.593(7) no 56502
H(15) C(56) 1.939(9) no 55501
H(15) C(61) 3.219(7) no 55501
H(15) C(71) 3.421(8) no 55501
H(15) C(75) 2.252(9) no 55501
H(16) C(11) 3.276(9) no 66502
H(16) C(14) 3.096(8) no 66502
H(16) C(24) 3.557(9) no 66502
H(16) C(28) 3.156(8) no 66502
H(16) C(38) 2.874(9) no 66502
H(16) C(42) 3.090(9) no 66502
H(16) C(51) 2.20(1) no 55501
H(16) C(56) 2.180(8) no 55501
H(16) C(61) 1.164(9) no 55501
H(16) C(67) 3.437(9) no 55501
H(16) C(68) 3.423(7) no 65501
H(16) C(71) 3.45(1) no 55501
H(16) C(343) 3.468(7) no 66502
H(17) C(11) 3.388(5) no 55501
H(17) C(16) 2.105(5) no 55501
H(17) C(28) 3.370(5) no 55501
H(17) C(43) 2.118(5) no 55501
H(17) C(45) 2.645(6) no 55501
H(17) C(50) 2.593(6) no 55501
H(17) C(60) 3.067(6) no 66502
H(17) C(350) 2.834(6) no 55501
H(18) C(17) 2.650(6) no 55501
H(18) C(28) 3.376(5) no 55501
H(18) C(43) 2.108(5) no 55501
H(18) C(62) 3.483(7) no 66502
H(18) C(63) 2.103(6) no 55501
H(18) C(64) 3.357(6) no 55501
H(18) C(73) 3.480(9) no 66502
H(19) C(43) 3.300(6) no 55501
H(19) C(45) 2.024(6) no 55501
H(19) C(64) 2.133(5) no 55501
H(19) C(343) 3.336(5) no 55501
H(20) C(8) 2.537(6) no 55501
H(20) C(9) 3.469(6) no 55501
H(20) C(28) 2.165(5) no 55501
H(20) C(29) 2.738(8) no 55501
H(20) C(38) 2.796(6) no 55501
H(20) C(42) 2.703(6) no 55501
H(20) C(43) 3.385(5) no 55501
H(20) C(52) 3.010(7) no 56502
H(20) C(63) 3.331(5) no 55501
H(20) C(64) 2.067(5) no 55501
H(20) C(68) 3.399(7) no 56502
H(21) O(39) 3.127(6) no 56502
H(21) C(28) 3.385(6) no 55501
H(21) C(45) 3.348(6) no 55501
H(21) C(63) 2.139(6) no 55501
H(21) C(343) 2.097(6) no 55501
H(22) C(16) 2.732(6) no 55501
H(22) C(17) 2.983(7) no 55501
H(22) C(50) 2.153(7) no 55501
H(22) C(60) 3.558(8) no 66502
H(22) C(341) 3.383(7) no 55501
H(22) C(344) 3.128(6) no 66502
H(22) C(347) 2.100(7) no 55501
H(22) C(348) 3.335(7) no 55501
H(23) C(50) 3.336(6) no 55501
H(23) C(53) 3.335(8) no 55501
H(23) C(348) 2.086(9) no 55501
H(23) C(350) 2.104(6) no 55501
H(24) C(53) 2.054(7) no 55501
H(24) C(341) 3.295(7) no 55501
H(24) C(347) 2.156(8) no 55501
H(24) C(350) 3.373(7) no 55501
H(25) C(34) 3.588(8) no 65501
H(25) C(50) 3.404(7) no 55501
H(25) C(341) 2.189(7) no 55501
H(25) C(347) 3.309(8) no 55501
H(25) C(348) 2.055(9) no 55501
H(26) C(11) 2.998(6) no 55501
H(26) C(13) 3.081(6) no 55501
H(26) C(16) 2.603(7) no 55501
H(26) C(17) 3.574(6) no 55501
H(26) C(34) 2.972(7) no 65501
H(26) C(36) 3.174(7) no 55501
H(26) C(50) 2.101(7) no 55501
H(26) C(53) 2.189(7) no 55501
H(26) C(56) 3.417(9) no 66502
H(26) C(341) 1.094(7) no 55501
H(26) C(348) 3.416(7) no 55501
H(26) C(350) 3.359(7) no 55501
H(27) C(11) 2.754(6) no 55501
H(27) C(13) 2.147(6) no 55501
H(27) C(16) 2.774(6) no 55501
H(27) C(24) 3.388(5) no 55501
H(27) C(41) 2.095(5) no 55501
H(27) C(46) 3.328(5) no 55501
H(27) C(50) 2.288(6) no 55501
H(27) C(53) 3.349(7) no 55501
H(27) C(341) 2.638(7) no 55501
H(27) C(347) 3.441(5) no 55501
H(27) C(350) 2.779(5) no 55501
H(28) C(13) 3.409(6) no 55501
H(28) C(18) 3.381(6) no 55501
H(28) C(36) 2.120(6) no 55501
H(28) C(46) 2.156(6) no 55501
H(29) C(12) 2.623(6) no 55501
H(29) C(13) 3.324(5) no 55501
H(29) C(14) 2.628(5) no 55501
H(29) C(20) 2.424(6) no 55501
H(29) C(22) 3.399(8) no 55501
H(29) C(24) 2.064(5) no 55501
H(29) C(30) 3.373(6) no 55501
H(29) C(40) 2.485(7) no 55501
H(29) C(41) 3.341(6) no 55501
H(29) C(46) 2.112(6) no 55501
H(30) C(8) 2.132(5) no 55501
H(30) C(9) 3.386(5) no 55501
H(30) C(28) 2.606(7) no 55501
H(30) C(34) 2.087(6) no 55501
H(30) C(38) 2.722(6) no 55501
H(30) C(42) 2.731(6) no 55501
H(30) C(43) 3.535(6) no 55501
H(30) C(48) 3.340(5) no 55501
H(30) C(64) 3.599(7) no 55501
H(30) C(65) 3.523(6) no 66502
H(30) C(72) 3.290(6) no 66502
H(30) C(343) 2.681(8) no 55501
H(31) C(8) 3.369(7) no 55501
H(31) C(29) 2.128(7) no 55501
H(31) C(33) 3.303(6) no 55501
H(31) C(48) 2.078(5) no 55501
H(31) C(56) 3.224(8) no 56502
H(31) C(61) 3.436(7) no 56502
H(31) C(65) 3.563(5) no 66502
H(31) C(67) 3.262(8) no 56502
H(31) C(75) 3.486(9) no 56502
H(32) C(9) 3.339(7) no 55501
H(32) C(29) 3.369(6) no 55501
H(32) C(33) 2.060(7) no 55501
H(32) C(34) 2.144(5) no 55501
H(32) C(51) 3.050(7) no 56502
H(32) C(61) 3.349(7) no 56502
H(32) C(71) 3.536(8) no 56502
H(33) C(8) 3.398(5) no 55501
H(33) C(9) 2.130(6) no 55501
H(33) C(15) 2.687(6) no 55501
H(33) C(23) 2.548(7) no 55501
H(33) C(26) 2.681(7) no 55501
H(33) C(34) 3.393(5) no 55501
H(33) C(35) 2.493(7) no 55501
H(33) C(48) 2.154(5) no 55501
H(33) C(58) 3.536(6) no 55501
H(33) C(59) 3.594(7) no 55501
H(33) C(66) 3.529(6) no 55501
H(34) N(1) 3.552(6) no 56502
H(34) C(9) 3.035(6) no 55501
H(34) C(15) 3.354(6) no 55501
H(34) C(23) 2.120(5) no 55501
H(34) C(26) 2.975(6) no 55501
H(34) C(33) 2.564(7) no 55501
H(34) C(37) 3.334(5) no 55501
H(34) C(37) 3.439(7) no 56502
H(34) C(48) 3.264(7) no 55501
H(34) C(59) 2.078(5) no 55501
H(34) C(68) 3.330(5) no 55501
H(34) C(71) 3.263(7) no 56502
H(35) C(12) 3.488(8) no 56502
H(35) C(20) 2.908(7) no 56502
H(35) C(22) 3.458(6) no 56502
H(35) C(23) 3.382(6) no 55501
H(35) C(26) 3.475(8) no 56502
H(35) C(30) 2.884(7) no 56502
H(35) C(35) 2.166(6) no 55501
H(35) C(39) 3.500(6) no 56502
H(35) C(40) 3.196(7) no 56502
H(35) C(44) 3.267(7) no 56502
H(35) C(47) 3.221(6) no 56502
H(35) C(52) 3.346(6) no 55501
H(35) C(68) 2.090(6) no 55501
H(36) C(12) 3.565(7) no 56502
H(36) C(35) 3.468(5) no 55501
H(36) C(37) 3.364(6) no 55501
H(36) C(52) 2.133(6) no 55501
H(36) C(59) 2.225(6) no 55501
H(36) C(68) 1.140(6) no 55501
H(37) S(1) 3.196(5) no 55501
H(37) O(39) 2.437(6) no 55501
H(37) N(1) 2.909(5) no 55501
H(37) C(23) 3.527(5) no 55501
H(37) C(37) 2.260(5) no 55501
H(37) C(52) 1.168(5) no 55501
H(37) C(59) 3.464(6) no 55501
H(37) C(64) 3.212(6) no 56502
H(37) C(68) 2.200(6) no 55501
H(37) C(343) 2.981(6) no 56502
H(38) S(1) 3.197(4) no 55503
H(38) C(21) 3.352(7) no 55501
H(38) C(58) 2.095(7) no 55501
H(38) C(74) 2.676(8) no 55501
H(38) C(342) 2.131(8) no 55501
H(38) C(346) 3.343(6) no 55501
H(39) S(1) 2.801(5) no 55501
H(39) S(1) 2.532(4) no 55503
H(39) O(1) 2.592(6) no 55501
H(39) N(1) 3.419(6) no 55501
H(39) C(21) 2.097(6) no 55501
H(39) C(26) 3.506(6) no 55501
H(39) C(30) 3.400(7) no 55501
H(39) C(44) 3.022(7) no 55501
H(39) C(57) 3.359(6) no 55501
H(39) C(57) 3.569(6) no 55502
H(39) C(58) 3.399(8) no 55501
H(39) C(66) 2.167(8) no 55501
H(39) C(346) 3.559(6) no 55502
H(40) C(21) 3.381(8) no 55501
H(40) C(57) 2.159(8) no 55501
H(40) C(58) 2.090(6) no 55501
H(40) C(66) 3.328(7) no 55501
H(40) C(74) 2.631(7) no 55501
H(41) S(1) 2.789(5) no 55501
H(41) S(1) 3.132(5) no 55503
H(41) O(39) 2.473(7) no 55501
H(41) N(1) 3.584(6) no 55501
H(41) C(21) 2.120(6) no 55501
H(41) C(37) 3.235(6) no 55501
H(41) C(52) 3.012(8) no 55501
H(41) C(57) 1.107(7) no 55501
H(41) C(58) 3.446(7) no 55501
H(41) C(342) 3.387(6) no 55501
H(41) C(346) 2.208(8) no 55501
H(42) C(11) 3.408(9) no 66502
H(42) C(16) 3.153(9) no 66502
H(42) C(17) 2.937(9) no 66502
H(42) C(28) 3.079(9) no 66502
H(42) C(38) 3.430(9) no 66502
H(42) C(43) 2.866(9) no 66502
H(42) C(45) 3.438(8) no 66502
H(42) C(51) 3.306(8) no 55501
H(42) C(56) 1.09(1) no 55501
H(42) C(61) 2.070(8) no 55501
H(42) C(67) 2.23(1) no 55501
H(42) C(75) 3.42(1) no 55501
H(43) C(22) 3.219(7) no 66502
H(43) C(39) 3.581(8) no 55501
H(43) C(40) 3.067(8) no 66502
H(43) C(51) 1.166(6) no 55501
H(43) C(56) 3.434(7) no 55501
H(43) C(61) 2.198(8) no 55501
H(43) C(71) 2.187(8) no 55501
H(43) C(75) 3.442(7) no 55501
H(44) C(1) 2.215(8) no 55501
H(44) C(49) 1.100(8) no 55501
H(44) C(55) 2.13(1) no 55501
H(44) C(62) 3.34(1) no 55501
H(44) C(344) 3.440(8) no 55501
H(45) C(1) 3.21(1) no 55501
H(45) C(49) 3.585(9) no 55501
H(45) C(55) 3.026(9) no 55501
H(45) C(62) 1.819(9) no 55501
H(45) C(344) 2.11(1) no 55501
H(46) C(1) 2.386(8) no 55501
H(46) C(60) 2.31(1) no 55501
H(46) C(344) 1.307(9) no 55501
H(46) C(347) 3.006(8) no 66502
H(46) C(350) 2.918(7) no 66502
H(47) S(1) 3.571(5) no 55502
H(47) O(1) 2.721(5) no 55502
H(47) C(58) 2.050(9) no 55501
H(47) C(66) 3.030(9) no 55501
H(47) C(346) 2.890(9) no 55501
H(48) C(58) 2.155(8) no 55501
H(48) C(66) 3.316(8) no 55501
H(48) C(346) 2.751(8) no 55501
H(49) C(58) 2.040(8) no 55501
H(49) C(66) 2.442(9) no 55501
H(49) C(74) 1.120(7) no 55501
H(49) C(346) 3.342(8) no 55501
H(50) C(49) 3.42(1) no 55501
H(50) C(55) 2.13(1) no 55501
H(50) C(60) 2.26(1) no 55501
H(50) C(62) 1.15(1) no 55501
H(50) C(344) 3.51(1) no 55501
H(82) C(18) 1.937(6) no 55501
H(82) C(24) 3.201(6) no 55501
H(82) C(36) 3.192(5) no 55501
H(82) C(41) 2.003(5) no 55501
H(82) C(74) 3.337(8) no 65501
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_publ_flag
O(1) S(1) N(1) C(37) 169.0(3) yes
O(1) S(1) N(1) C(44) 49.9(3) yes
O(39) S(1) N(1) C(37) -62.1(3) yes
O(39) S(1) N(1) C(44) 178.8(3) yes
C(21) S(1) N(1) C(37) 53.2(3) yes
C(21) S(1) N(1) C(44) -65.9(3) yes
O(1) S(1) C(21) C(57) 153.3(3) yes
O(1) S(1) C(21) C(342) -33.2(4) yes
O(39) S(1) C(21) C(57) 18.7(4) yes
O(39) S(1) C(21) C(342) -167.8(3) yes
N(1) S(1) C(21) C(57) -93.5(3) yes
N(1) S(1) C(21) C(342) 80.1(3) yes
S(1) N(1) C(37) C(23) -120.8(4) yes
S(1) N(1) C(37) C(52) 62.2(6) yes
C(44) N(1) C(37) C(23) 4.2(5) yes
C(44) N(1) C(37) C(52) -172.9(5) yes
S(1) N(1) C(44) C(26) 116.7(4) yes
S(1) N(1) C(44) C(30) -78.9(5) yes
C(37) N(1) C(44) C(26) -7.9(5) yes
C(37) N(1) C(44) C(30) 156.5(4) yes
C(344) C(1) C(49) C(55) -0.5(7) yes
C(344) C(1) C(49) H(44) -169.8(6) no
H(8) C(1) C(49) C(55) -176.7(5) no
H(8) C(1) C(49) H(44) 14.0(8) no
C(49) C(1) C(344) C(60) 1.2(8) yes
C(49) C(1) C(344) H(46) -176.8(5) no
H(8) C(1) C(344) C(60) 177.2(5) no
H(8) C(1) C(344) H(46) -0.8(9) no
C(29) C(8) C(9) C(15) -179.1(4) yes
C(29) C(8) C(9) C(33) 5.9(7) yes
C(42) C(8) C(9) C(15) 14.4(7) yes
C(42) C(8) C(9) C(33) -160.7(4) yes
C(9) C(8) C(29) C(34) -1.8(7) yes
C(9) C(8) C(29) H(30) -179(623) no
C(42) C(8) C(29) C(34) 164.4(4) yes
C(42) C(8) C(29) H(30) -13.6(8) no
C(9) C(8) C(42) C(14) 13.7(7) yes
C(9) C(8) C(42) C(38) -175.4(5) yes
C(29) C(8) C(42) C(14) -152.6(4) yes
C(29) C(8) C(42) C(38) 18.3(7) yes
C(8) C(9) C(15) C(12) -23.2(6) yes
C(8) C(9) C(15) C(26) 159.9(4) yes
C(33) C(9) C(15) C(12) 151.6(4) yes
C(33) C(9) C(15) C(26) -25.3(7) yes
C(8) C(9) C(33) C(48) -4.9(7) yes
C(8) C(9) C(33) H(33) 176.4(5) no
C(15) C(9) C(33) C(48) -179.7(5) yes
C(15) C(9) C(33) H(33) 1.6(8) no
C(16) C(11) C(13) C(24) 157.7(5) yes
C(16) C(11) C(13) C(36) -22.9(7) yes
C(38) C(11) C(13) C(24) -22.5(7) yes
C(38) C(11) C(13) C(36) 156.8(5) yes
C(13) C(11) C(16) C(17) 178.4(5) yes
C(13) C(11) C(16) C(50) -5.9(8) yes
C(38) C(11) C(16) C(17) -1.4(7) yes
C(38) C(11) C(16) C(50) 174.3(5) yes
C(13) C(11) C(38) C(28) 172.8(4) yes
C(13) C(11) C(38) C(42) -1.3(7) yes
C(16) C(11) C(38) C(28) -7.4(7) yes
C(16) C(11) C(38) C(42) 178.5(4) yes
C(15) C(12) C(14) C(24) -145.4(5) yes
C(15) C(12) C(14) C(42) 24.1(6) yes
C(20) C(12) C(14) C(24) 42.5(7) yes
C(20) C(12) C(14) C(42) -148.0(4) yes
C(14) C(12) C(15) C(9) 4.0(6) yes
C(14) C(12) C(15) C(26) -179.0(4) yes
C(20) C(12) C(15) C(9) 176.3(4) yes
C(20) C(12) C(15) C(26) -6.7(6) yes
C(14) C(12) C(20) C(30) -171.1(4) yes
C(14) C(12) C(20) C(40) 15.4(7) yes
C(15) C(12) C(20) C(30) 17.0(6) yes
C(15) C(12) C(20) C(40) -156.5(4) yes
C(11) C(13) C(24) C(14) 18.2(7) yes
C(11) C(13) C(24) C(18) -176.3(4) yes
C(36) C(13) C(24) C(14) -161.2(4) yes
C(36) C(13) C(24) C(18) 4.3(7) yes
C(11) C(13) C(36) C(41) 176.7(5) yes
C(11) C(13) C(36) H(27) 0.5(8) no
C(24) C(13) C(36) C(41) -4.0(7) yes
C(24) C(13) C(36) H(27) 179(623) no
C(12) C(14) C(24) C(13) 179.8(5) yes
C(12) C(14) C(24) C(18) 14.6(8) yes
C(42) C(14) C(24) C(13) 10.2(7) yes
C(42) C(14) C(24) C(18) -155.0(5) yes
C(12) C(14) C(42) C(8) -32.9(7) yes
C(12) C(14) C(42) C(38) 155.7(4) yes
C(24) C(14) C(42) C(8) 137.5(4) yes
C(24) C(14) C(42) C(38) -34.0(7) yes
C(9) C(15) C(26) C(23) -18.5(8) yes
C(9) C(15) C(26) C(44) 165.2(5) yes
C(12) C(15) C(26) C(23) 164.6(5) yes
C(12) C(15) C(26) C(44) -11.7(7) yes
C(11) C(16) C(17) C(43) 7.6(8) yes
C(11) C(16) C(17) H(17) 179(508) no
C(50) C(16) C(17) C(43) -168.5(5) yes
C(50) C(16) C(17) H(17) 3.8(8) no
C(11) C(16) C(50) C(341) -60.9(7) yes
C(11) C(16) C(50) C(350) 125.3(5) yes
C(17) C(16) C(50) C(341) 114.8(5) yes
C(17) C(16) C(50) C(350) -58.9(6) yes
C(16) C(17) C(43) C(28) -4.7(8) yes
C(16) C(17) C(43) C(45) 169.5(5) yes
H(17) C(17) C(43) C(28) -177.1(6) no
H(17) C(17) C(43) C(45) -2.9(9) no
C(46) C(18) C(24) C(13) -1.5(7) yes
C(46) C(18) C(24) C(14) 163.8(5) yes
H(29) C(18) C(24) C(13) 175.8(5) no
H(29) C(18) C(24) C(14) -18.9(8) no
C(24) C(18) C(46) C(41) -1.9(8) yes
C(24) C(18) C(46) H(82) 173.8(6) no
H(29) C(18) C(46) C(41) -178.9(6) no
H(29) C(18) C(46) H(82) -3(1) no
C(12) C(20) C(30) C(44) -8.5(6) yes
C(12) C(20) C(30) C(47) -176.8(4) yes
C(40) C(20) C(30) C(44) 165.3(4) yes
C(40) C(20) C(30) C(47) -3.0(6) yes
C(12) C(20) C(40) C(22) 174.7(4) yes
C(12) C(20) C(40) H(11) -2.2(8) no
C(30) C(20) C(40) C(22) 1.1(7) yes
C(30) C(20) C(40) H(11) -175.8(5) no
S(1) C(21) C(57) C(346) 171.5(4) yes
S(1) C(21) C(57) H(41) -5.9(6) no
C(342) C(21) C(57) C(346) -1.9(6) yes
C(342) C(21) C(57) H(41) -179.3(4) no
S(1) C(21) C(342) C(66) -170.8(4) yes
S(1) C(21) C(342) H(39) 13.2(6) no
C(57) C(21) C(342) C(66) 2.6(6) yes
C(57) C(21) C(342) H(39) -173.4(4) no
C(40) C(22) C(39) C(47) -2.0(8) yes
C(40) C(22) C(39) H(9) -174.1(5) no
H(10) C(22) C(39) C(47) -177.9(5) no
H(10) C(22) C(39) H(9) 10.0(8) no
C(39) C(22) C(40) C(20) 1.4(7) yes
C(39) C(22) C(40) H(11) 178.4(5) no
H(10) C(22) C(40) C(20) 177.2(5) no
H(10) C(22) C(40) H(11) -5.9(8) no
C(35) C(23) C(26) C(15) -10(1) yes
C(35) C(23) C(26) C(44) 166.4(6) yes
C(37) C(23) C(26) C(15) 177.8(5) yes
C(37) C(23) C(26) C(44) -5.6(6) yes
C(26) C(23) C(35) C(59) -175.2(6) yes
C(26) C(23) C(35) H(34) 1(1) no
C(37) C(23) C(35) C(59) -4.0(8) yes
C(37) C(23) C(35) H(34) 172.6(6) no
C(26) C(23) C(37) N(1) 0.7(6) yes
C(26) C(23) C(37) C(52) 177.8(5) yes
C(35) C(23) C(37) N(1) -172.8(4) yes
C(35) C(23) C(37) C(52) 4.4(8) yes
C(15) C(26) C(44) N(1) -174.3(4) yes
C(15) C(26) C(44) C(30) 20.9(7) yes
C(23) C(26) C(44) N(1) 8.5(6) yes
C(23) C(26) C(44) C(30) -156.3(5) yes
C(43) C(28) C(38) C(11) 10.3(7) yes
C(43) C(28) C(38) C(42) -175.7(5) yes
C(343) C(28) C(38) C(11) -165.1(5) yes
C(343) C(28) C(38) C(42) 8.9(8) yes
C(38) C(28) C(43) C(17) -4.3(7) yes
C(38) C(28) C(43) C(45) -178.4(5) yes
C(343) C(28) C(43) C(17) 171.4(5) yes
C(343) C(28) C(43) C(45) -2.7(7) yes
C(38) C(28) C(343) C(64) 176.6(5) yes
C(38) C(28) C(343) H(20) 1.2(9) no
C(43) C(28) C(343) C(64) 1.1(8) yes
C(43) C(28) C(343) H(20) -174.3(6) no
C(8) C(29) C(34) C(48) -3.5(7) yes
C(8) C(29) C(34) H(31) -177.4(6) no
H(30) C(29) C(34) C(48) 174.6(5) no
H(30) C(29) C(34) H(31) 0.7(9) no
C(20) C(30) C(44) N(1) -173.2(4) yes
C(20) C(30) C(44) C(26) -10.5(7) yes
C(47) C(30) C(44) N(1) -5.3(7) yes
C(47) C(30) C(44) C(26) 157.4(5) yes
C(20) C(30) C(47) C(39) 2.5(7) yes
C(20) C(30) C(47) H(12) -176.9(5) no
C(44) C(30) C(47) C(39) -165.1(5) yes
C(44) C(30) C(47) H(12) 15.5(8) no
C(9) C(33) C(48) C(34) -0.3(7) yes
C(9) C(33) C(48) H(32) -178.4(5) no
H(33) C(33) C(48) C(34) 178.4(5) no
H(33) C(33) C(48) H(32) 0.3(9) no
C(29) C(34) C(48) C(33) 4.5(7) yes
C(29) C(34) C(48) H(32) -177.5(6) no
H(31) C(34) C(48) C(33) 178.8(5) no
H(31) C(34) C(48) H(32) -3.2(9) no
C(23) C(35) C(59) C(68) 1.8(8) yes
C(23) C(35) C(59) H(35) 173.8(6) no
H(34) C(35) C(59) C(68) -174.9(6) no
H(34) C(35) C(59) H(35) -2(1) no
C(13) C(36) C(41) C(46) 0.7(8) yes
C(13) C(36) C(41) H(28) -172.2(6) no
H(27) C(36) C(41) C(46) 176.9(6) no
H(27) C(36) C(41) H(28) 3.9(9) no
N(1) C(37) C(52) C(68) 174.4(5) yes
N(1) C(37) C(52) H(37) -11(1) no
C(23) C(37) C(52) C(68) -2.2(8) yes
C(23) C(37) C(52) H(37) 171.9(6) no
C(11) C(38) C(42) C(8) -141.0(5) yes
C(11) C(38) C(42) C(14) 29.9(7) yes
C(28) C(38) C(42) C(8) 44.9(7) yes
C(28) C(38) C(42) C(14) -144.2(5) yes
C(22) C(39) C(47) C(30) 0.0(7) yes
C(22) C(39) C(47) H(12) 179.4(6) no
H(9) C(39) C(47) C(30) 172.1(5) no
H(9) C(39) C(47) H(12) -8.5(9) no
C(36) C(41) C(46) C(18) 2.3(8) yes
C(36) C(41) C(46) H(82) -173.2(7) no
H(28) C(41) C(46) C(18) 175.1(6) no
H(28) C(41) C(46) H(82) 0(1) no
C(17) C(43) C(45) C(63) -172.1(5) yes
C(17) C(43) C(45) H(18) 10.2(9) no
C(28) C(43) C(45) C(63) 2.0(8) yes
C(28) C(43) C(45) H(18) -175.8(6) no
C(43) C(45) C(63) C(64) 0.5(9) yes
C(43) C(45) C(63) H(19) -170.1(6) no
H(18) C(45) C(63) C(64) 178.2(6) no
H(18) C(45) C(63) H(19) 7(1) no
C(1) C(49) C(55) C(62) -2.0(7) yes
C(1) C(49) C(55) H(7) -162.3(5) no
H(44) C(49) C(55) C(62) 168.4(5) no
H(44) C(49) C(55) H(7) 8.0(7) no
C(16) C(50) C(341) C(53) -172.9(4) yes
C(16) C(50) C(341) H(26) -0.3(6) no
C(350) C(50) C(341) C(53) 0.9(7) yes
C(350) C(50) C(341) H(26) 173.5(4) no
C(16) C(50) C(350) C(347) 174.4(4) yes
C(16) C(50) C(350) H(22) -4.6(7) no
C(341) C(50) C(350) C(347) 0.7(6) yes
C(341) C(50) C(350) H(22) -178.3(5) no
C(71) C(51) C(61) C(56) 1.1(9) yes
C(71) C(51) C(61) H(16) 175.1(6) no
H(43) C(51) C(61) C(56) -175.7(6) no
H(43) C(51) C(61) H(16) -1(1) no
C(61) C(51) C(71) C(75) -1.4(9) yes
C(61) C(51) C(71) H(13) -176.7(6) no
H(43) C(51) C(71) C(75) 175.4(6) no
H(43) C(51) C(71) H(13) 0(1) no
C(37) C(52) C(68) C(59) -0.1(9) yes
C(37) C(52) C(68) H(36) 170.0(6) no
H(37) C(52) C(68) C(59) -174.6(6) no
H(37) C(52) C(68) H(36) -4(1) no
C(348) C(53) C(341) C(50) -1.8(7) yes
C(348) C(53) C(341) H(26) -173.6(5) no
H(25) C(53) C(341) C(50) 174.8(5) no
H(25) C(53) C(341) H(26) 3.0(9) no
C(341) C(53) C(348) C(347) 1.1(7) yes
C(341) C(53) C(348) H(24) -177.9(5) no
H(25) C(53) C(348) C(347) -176.0(5) no
H(25) C(53) C(348) H(24) 5.0(8) no
C(70) C(54) C(69) C(73) -0.9(8) yes
C(70) C(54) C(69) H(6) 179.1(6) no
H(3) C(54) C(69) C(73) 179.4(6) no
H(3) C(54) C(69) H(6) -0.6(9) no
C(69) C(54) C(70) C(65) 0.1(8) yes
C(69) C(54) C(70) H(2) -179(508) no
H(3) C(54) C(70) C(65) 179(508) no
H(3) C(54) C(70) H(2) -0.1(9) no
C(49) C(55) C(62) C(60) 3.5(8) yes
C(49) C(55) C(62) H(50) -179.7(5) no
H(7) C(55) C(62) C(60) 159.0(6) no
H(7) C(55) C(62) H(50) -24.3(9) no
C(67) C(56) C(61) C(51) 0(1) yes
C(67) C(56) C(61) H(16) -174.2(7) no
H(42) C(56) C(61) C(51) 179.6(7) no
H(42) C(56) C(61) H(16) 5(1) no
C(61) C(56) C(67) C(75) -1(1) yes
C(61) C(56) C(67) H(15) -178.6(7) no
H(42) C(56) C(67) C(75) 179(359) no
H(42) C(56) C(67) H(15) 2(1) no
C(21) C(57) C(346) C(58) -1.9(7) yes
C(21) C(57) C(346) H(40) -172.9(5) no
H(41) C(57) C(346) C(58) 175.3(5) no
H(41) C(57) C(346) H(40) 4.2(8) no
C(74) C(58) C(66) C(342) 176.9(4) yes
C(74) C(58) C(66) H(38) 4.1(7) no
C(346) C(58) C(66) C(342) -4.0(7) yes
C(346) C(58) C(66) H(38) -176.9(5) no
C(66) C(58) C(74) H(47) 100.9(6) no
C(66) C(58) C(74) H(48) -135.7(5) no
C(66) C(58) C(74) H(49) 6.8(6) no
C(346) C(58) C(74) H(47) -78.1(7) no
C(346) C(58) C(74) H(48) 45.3(6) no
C(346) C(58) C(74) H(49) -172.2(5) no
C(66) C(58) C(346) C(57) 4.8(7) yes
C(66) C(58) C(346) H(40) 176.6(5) no
C(74) C(58) C(346) C(57) -176.2(4) yes
C(74) C(58) C(346) H(40) -4.4(7) no
C(35) C(59) C(68) C(52) 0.3(9) yes
C(35) C(59) C(68) H(36) -169.1(7) no
H(35) C(59) C(68) C(52) -172.2(6) no
H(35) C(59) C(68) H(36) 18(1) no
C(344) C(60) C(62) C(55) -2.8(8) yes
C(344) C(60) C(62) H(50) -179.4(6) no
H(45) C(60) C(62) C(55) -161.2(6) no
H(45) C(60) C(62) H(50) 22.3(8) no
C(62) C(60) C(344) C(1) 0.5(8) yes
C(62) C(60) C(344) H(46) 178.6(5) no
H(45) C(60) C(344) C(1) 151.3(8) no
H(45) C(60) C(344) H(46) -30(1) no
C(45) C(63) C(64) C(343) -2.2(9) yes
C(45) C(63) C(64) H(21) 178.3(6) no
H(19) C(63) C(64) C(343) 167.9(7) no
H(19) C(63) C(64) H(21) -11(1) no
C(63) C(64) C(343) C(28) 1.3(8) yes
C(63) C(64) C(343) H(20) 176.9(6) no
H(21) C(64) C(343) C(28) -179.2(6) no
H(21) C(64) C(343) H(20) -3.5(9) no
C(72) C(65) C(70) C(54) -0.1(8) yes
C(72) C(65) C(70) H(2) 179(508) no
H(1) C(65) C(70) C(54) 168.4(6) no
H(1) C(65) C(70) H(2) -11(1) no
C(70) C(65) C(72) C(73) 1.0(8) yes
C(70) C(65) C(72) H(4) 172.2(6) no
H(1) C(65) C(72) C(73) -168.1(6) no
H(1) C(65) C(72) H(4) 3(1) no
C(58) C(66) C(342) C(21) 0.4(7) yes
C(58) C(66) C(342) H(39) 176.1(5) no
H(38) C(66) C(342) C(21) 173.0(5) no
H(38) C(66) C(342) H(39) -11.3(8) no
C(56) C(67) C(75) C(71) 0(1) yes
C(56) C(67) C(75) H(14) -175.2(8) no
H(15) C(67) C(75) C(71) 177.3(9) no
H(15) C(67) C(75) H(14) 1(1) no
C(54) C(69) C(73) C(72) 1.7(8) yes
C(54) C(69) C(73) H(5) -176.0(6) no
H(6) C(69) C(73) C(72) -178.3(6) no
H(6) C(69) C(73) H(5) 4.0(9) no
C(51) C(71) C(75) C(67) 0(1) yes
C(51) C(71) C(75) H(14) 177.4(6) no
H(13) C(71) C(75) C(67) 175.6(7) no
H(13) C(71) C(75) H(14) -7(1) no
C(65) C(72) C(73) C(69) -1.8(8) yes
C(65) C(72) C(73) H(5) 175.9(6) no
H(4) C(72) C(73) C(69) -173.2(6) no
H(4) C(72) C(73) H(5) 4(1) no
C(350) C(347) C(348) C(53) 0.5(7) yes
C(350) C(347) C(348) H(24) 179.3(6) no
H(23) C(347) C(348) C(53) -177.6(5) no
H(23) C(347) C(348) H(24) 1.2(9) no
C(348) C(347) C(350) C(50) -1.4(7) yes
C(348) C(347) C(350) H(22) 177.7(5) no
H(23) C(347) C(350) C(50) 176.7(5) no
H(23) C(347) C(350) H(22) -4.2(8) no
