#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/32/4023226.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_4023226
loop_
_publ_author_name
'Clément Bonnot'
'Jean-Claude Chambron'
'Enrique Espinosa'
'Roland Graff'
_publ_section_title
;
 The in, out Asymmetric Pseudo-Triple Helical Form of a D_3h_
 Diaza-Macropentacycle
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              868
_journal_page_last               881
_journal_paper_doi               10.1021/jo701984z
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C129 H162 N8 O12 S12, 8.5(C2 H3 N)'
_chemical_formula_sum            'C146 H187.5 N16.5 O12 S12'
_chemical_formula_weight         2750.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.545(1)
_cell_angle_beta                 95.190(1)
_cell_angle_gamma                100.435(1)
_cell_formula_units_Z            2
_cell_length_a                   15.578(2)
_cell_length_b                   20.630(3)
_cell_length_c                   25.818(4)
_cell_measurement_reflns_used    49348
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      1.76
_cell_volume                     7856(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            49348
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2934
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2198
_refine_ls_number_reflns         27410
_refine_ls_number_restraints     895
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0264P)²+35.8376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                21913
_reflns_number_total             27410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo701984z-File005.cif
_cod_data_source_block           cbo006
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C146 H187.50 N16.50 O12 S12'
_cod_database_code               4023226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4895(3) 0.3542(2) 0.24377(16) 0.0294(10) Uani 1 1 d . . .
N46 N 0.0515(3) 0.3479(2) 0.25308(15) 0.0225(9) Uani 1 1 d . E .
S1A S 0.46810(9) 0.50057(7) 0.35385(5) 0.0314(3) Uani 1 1 d . . .
S2A S 0.24470(8) 0.50528(7) 0.37415(5) 0.0269(3) Uani 1 1 d . . .
S3A S 0.54433(11) 0.78537(9) 0.35322(8) 0.0545(5) Uani 1 1 d . . .
S4A S 0.12042(9) 0.74699(7) 0.36924(6) 0.0323(3) Uani 1 1 d . . .
O1A O 0.6343(3) 0.7823(3) 0.3461(3) 0.0794(17) Uani 1 1 d . . .
O2A O 0.5013(3) 0.8296(2) 0.3297(2) 0.0678(15) Uani 1 1 d . . .
O3A O 0.0495(2) 0.73077(19) 0.39905(16) 0.0377(9) Uani 1 1 d . . .
O4A O 0.1031(3) 0.7601(2) 0.31752(16) 0.0460(11) Uani 1 1 d . . .
N11A N 0.4860(3) 0.7087(2) 0.3280(2) 0.0402(12) Uani 1 1 d . . .
N15A N 0.1707(3) 0.6833(2) 0.36073(17) 0.0290(10) Uani 1 1 d . . .
C1A C 0.5618(3) 0.4127(3) 0.2705(2) 0.0301(12) Uani 1 1 d . . .
H1A1 H 0.6170 0.4026 0.2575 0.045 Uiso 1 1 calc R . .
H1A2 H 0.5686 0.4156 0.3096 0.045 Uiso 1 1 calc R . .
C2A C 0.5535(3) 0.4818(3) 0.2634(2) 0.0321(12) Uani 1 1 d . . .
C3A C 0.5885(4) 0.5040(3) 0.2218(2) 0.0369(14) Uani 1 1 d . . .
H3A H 0.6103 0.4727 0.1956 0.055 Uiso 1 1 calc R . .
C4A C 0.5934(4) 0.5699(4) 0.2166(3) 0.0451(16) Uani 1 1 d . D .
C5A C 0.5669(4) 0.6167(3) 0.2570(3) 0.0437(15) Uani 1 1 d . . .
H5A H 0.5731 0.6628 0.2553 0.066 Uiso 1 1 calc R . .
C6A C 0.5316(4) 0.5966(3) 0.2996(2) 0.0367(13) Uani 1 1 d . . .
C7A C 0.5207(3) 0.5287(3) 0.3023(2) 0.0299(12) Uani 1 1 d . . .
C8A C 0.3635(3) 0.4522(3) 0.3143(2) 0.0345(13) Uani 1 1 d . . .
H8A1 H 0.3743 0.4323 0.2773 0.052 Uiso 1 1 calc R . .
H8A2 H 0.3416 0.4139 0.3299 0.052 Uiso 1 1 calc R . .
C9A C 0.2917(3) 0.4928(3) 0.3111(2) 0.0298(12) Uani 1 1 d . . .
H9A1 H 0.2451 0.4679 0.2807 0.045 Uiso 1 1 calc R . .
H9A2 H 0.3168 0.5375 0.3049 0.045 Uiso 1 1 calc R . .
C10A C 0.5130(4) 0.6516(3) 0.3453(2) 0.0410(14) Uani 1 1 d . . .
H10A H 0.4659 0.6307 0.3633 0.062 Uiso 1 1 calc R . .
H10B H 0.5667 0.6696 0.3721 0.062 Uiso 1 1 calc R . .
C12A C 0.3924(4) 0.6976(3) 0.3063(2) 0.0382(14) Uani 1 1 d . . .
H12A H 0.3748 0.6521 0.2805 0.057 Uiso 1 1 calc R . .
H12B H 0.3850 0.7321 0.2863 0.057 Uiso 1 1 calc R . .
C13A C 0.3307(4) 0.7015(3) 0.3492(2) 0.0377(14) Uani 1 1 d . . .
H13A H 0.3398 0.7491 0.3711 0.057 Uiso 1 1 calc R . .
H13B H 0.3441 0.6727 0.3733 0.057 Uiso 1 1 calc R . .
C14A C 0.2349(3) 0.6770(3) 0.3223(2) 0.0310(12) Uani 1 1 d . . .
H14A H 0.2237 0.7038 0.2962 0.046 Uiso 1 1 calc R . .
H14B H 0.2259 0.6286 0.3021 0.046 Uiso 1 1 calc R . .
C16A C 0.1661(3) 0.6376(3) 0.39714(19) 0.0270(11) Uani 1 1 d . . .
H16A H 0.1459 0.6598 0.4308 0.041 Uiso 1 1 calc R . .
H16B H 0.2258 0.6297 0.4065 0.041 Uiso 1 1 calc R . .
C17A C 0.1037(3) 0.5695(3) 0.37152(18) 0.0234(11) Uani 1 1 d . . .
C18A C 0.1311(3) 0.5080(3) 0.35540(18) 0.0222(10) Uani 1 1 d . . .
C19A C 0.0689(3) 0.4481(3) 0.33032(18) 0.0234(11) Uani 1 1 d . . .
C20A C -0.0196(3) 0.4522(3) 0.32081(19) 0.0244(11) Uani 1 1 d . . .
H20A H -0.0616 0.4116 0.3033 0.037 Uiso 1 1 calc R . .
C21A C -0.0491(3) 0.5129(2) 0.33580(19) 0.0269(11) Uani 1 1 d D C .
C22A C 0.0141(3) 0.5704(3) 0.36191(19) 0.0265(11) Uani 1 1 d . . .
H22A H -0.0041 0.6123 0.3738 0.040 Uiso 1 1 calc R . .
C23A C -0.1458(3) 0.5156(2) 0.32207(18) 0.0363(12) Uani 1 1 d DU . .
C27A C 0.6296(3) 0.5942(3) 0.1690(2) 0.0625(15) Uani 1 1 d DU . .
C31A C 0.5416(4) 0.8072(3) 0.4225(3) 0.0462(16) Uani 1 1 d . . .
C32A C 0.4774(4) 0.8409(3) 0.4441(3) 0.0523(18) Uani 1 1 d . . .
H32A H 0.4357 0.8530 0.4209 0.078 Uiso 1 1 calc R . .
C33A C 0.4744(4) 0.8564(3) 0.4976(3) 0.0557(19) Uani 1 1 d . . .
H33A H 0.4306 0.8795 0.5115 0.083 Uiso 1 1 calc R . .
C34A C 0.5351(5) 0.8390(4) 0.5333(3) 0.060(2) Uani 1 1 d . . .
C35A C 0.5972(5) 0.8051(4) 0.5110(4) 0.067(2) Uani 1 1 d . . .
H35A H 0.6382 0.7918 0.5339 0.101 Uiso 1 1 calc R . .
C36A C 0.6013(4) 0.7899(4) 0.4564(3) 0.060(2) Uani 1 1 d . . .
H36A H 0.6456 0.7675 0.4423 0.091 Uiso 1 1 calc R . .
C37A C 0.5329(6) 0.8555(4) 0.5933(3) 0.084(3) Uani 1 1 d . . .
H37A H 0.5224 0.8131 0.6049 0.125 Uiso 1 1 calc R . .
H37B H 0.4854 0.8798 0.6019 0.125 Uiso 1 1 calc R . .
H37C H 0.5894 0.8842 0.6120 0.125 Uiso 1 1 calc R . .
C38A C 0.1927(4) 0.8204(3) 0.4104(2) 0.0346(13) Uani 1 1 d . . .
C39A C 0.1949(4) 0.8339(3) 0.4658(2) 0.0437(15) Uani 1 1 d . . .
H39A H 0.1603 0.8023 0.4811 0.065 Uiso 1 1 calc R . .
C40A C 0.2473(5) 0.8932(4) 0.4990(3) 0.062(2) Uani 1 1 d . . .
H40A H 0.2482 0.9019 0.5369 0.093 Uiso 1 1 calc R . .
C41A C 0.2978(5) 0.9394(3) 0.4779(3) 0.059(2) Uani 1 1 d . . .
C42A C 0.2954(4) 0.9254(4) 0.4223(4) 0.061(2) Uani 1 1 d . . .
H42A H 0.3304 0.9572 0.4074 0.092 Uiso 1 1 calc R . .
C43A C 0.2429(4) 0.8656(3) 0.3876(3) 0.0477(16) Uani 1 1 d . . .
H43A H 0.2419 0.8567 0.3497 0.072 Uiso 1 1 calc R . .
C44A C 0.3526(7) 1.0060(4) 0.5131(4) 0.097(3) Uani 1 1 d U . .
H44A H 0.3182 1.0417 0.5156 0.145 Uiso 1 1 calc R . .
H44B H 0.4060 1.0188 0.4973 0.145 Uiso 1 1 calc R . .
H44C H 0.3690 1.0005 0.5491 0.145 Uiso 1 1 calc R . .
C45A C 0.0911(3) 0.3786(3) 0.30989(18) 0.0237(11) Uani 1 1 d . . .
H45A H 0.1559 0.3835 0.3129 0.035 Uiso 1 1 calc R . .
H45B H 0.0686 0.3482 0.3323 0.035 Uiso 1 1 calc R . .
C1B C 0.5019(3) 0.2956(3) 0.2659(2) 0.0293(12) Uani 1 1 d . . .
H1B1 H 0.5645 0.2920 0.2675 0.044 Uiso 1 1 calc R A 1
H1B2 H 0.4659 0.2529 0.2417 0.044 Uiso 1 1 calc R A 1
C45B C 0.0668(3) 0.2782(2) 0.23382(19) 0.0233(10) Uani 1 1 d . . .
H45C H 0.1304 0.2792 0.2424 0.035 Uiso 1 1 calc R B 1
H45D H 0.0513 0.2634 0.1942 0.035 Uiso 1 1 calc R B 1
S1C S 0.29550(9) 0.35150(7) 0.16771(5) 0.0324(3) Uani 1 1 d D . .
S2C S 0.17979(8) 0.46844(7) 0.14807(5) 0.0300(3) Uani 1 1 d D . .
S3C S 0.07553(9) 0.09456(7) 0.03652(6) 0.0322(3) Uani 1 1 d . . .
S4C S 0.17305(9) 0.37226(8) -0.04380(5) 0.0344(3) Uani 1 1 d . . .
O1C O 0.0596(3) 0.06831(19) -0.02112(15) 0.0398(10) Uani 1 1 d . . .
O2C O 0.1202(2) 0.0605(2) 0.06959(17) 0.0402(10) Uani 1 1 d . . .
O3C O 0.2320(3) 0.4354(2) -0.01660(15) 0.0428(10) Uani 1 1 d . . .
O4C O 0.2078(3) 0.3118(2) -0.06147(15) 0.0430(10) Uani 1 1 d . . .
N11C N 0.1350(3) 0.1711(2) 0.04794(16) 0.0271(10) Uani 1 1 d . . .
N15C N 0.1025(3) 0.3551(2) -0.00282(16) 0.0287(10) Uani 1 1 d . . .
C1C C 0.4922(4) 0.3394(3) 0.1850(2) 0.0326(13) Uani 1 1 d . . .
H1C1 H 0.5519 0.3327 0.1781 0.049 Uiso 1 1 calc R E .
H1C2 H 0.4821 0.3795 0.1724 0.049 Uiso 1 1 calc R . .
C2C C 0.4246(3) 0.2766(3) 0.15229(19) 0.0289(12) Uani 1 1 d . E .
C3C C 0.4551(3) 0.2184(3) 0.1309(2) 0.0343(13) Uani 1 1 d . . .
H3C H 0.5163 0.2193 0.1376 0.051 Uiso 1 1 calc R E .
C4C C 0.3990(4) 0.1579(3) 0.0998(2) 0.0382(14) Uani 1 1 d . . .
C5C C 0.3102(4) 0.1584(3) 0.0906(2) 0.0353(13) Uani 1 1 d . . .
H5C H 0.2709 0.1183 0.0694 0.053 Uiso 1 1 calc R E .
C6C C 0.2764(3) 0.2161(3) 0.11134(19) 0.0268(11) Uani 1 1 d . E .
C7C C 0.3347(3) 0.2748(3) 0.14200(19) 0.0273(11) Uani 1 1 d D E .
C10C C 0.1767(3) 0.2088(3) 0.10310(19) 0.0287(12) Uani 1 1 d . . .
H10G H 0.1510 0.1849 0.1289 0.043 Uiso 1 1 calc R E .
H10H H 0.1629 0.2548 0.1111 0.043 Uiso 1 1 calc R . .
C12C C 0.1236(4) 0.2119(3) 0.0088(2) 0.0316(12) Uani 1 1 d . . .
H12G H 0.1209 0.1827 -0.0279 0.047 Uiso 1 1 calc R E .
H12H H 0.1758 0.2496 0.0152 0.047 Uiso 1 1 calc R . .
C13C C 0.0412(4) 0.2416(3) 0.0118(2) 0.0310(12) Uani 1 1 d . . .
H13G H 0.0403 0.2665 0.0494 0.047 Uiso 1 1 calc R . .
H13H H -0.0114 0.2040 0.0010 0.047 Uiso 1 1 calc R . .
C14C C 0.0367(4) 0.2899(3) -0.0243(2) 0.0298(12) Uani 1 1 d . . .
H14G H 0.0477 0.2676 -0.0608 0.045 Uiso 1 1 calc R E .
H14H H -0.0232 0.2997 -0.0275 0.045 Uiso 1 1 calc R . .
C16C C 0.0669(4) 0.4134(3) 0.0271(2) 0.0293(12) Uani 1 1 d . . .
H16G H 0.0212 0.4237 0.0029 0.044 Uiso 1 1 calc R E .
H16H H 0.1149 0.4545 0.0399 0.044 Uiso 1 1 calc R . .
C17C C 0.0274(3) 0.3955(3) 0.07473(19) 0.0251(11) Uani 1 1 d . E .
C18C C 0.0776(3) 0.4070(3) 0.1257(2) 0.0257(11) Uani 1 1 d D E .
C19C C 0.0394(3) 0.3810(2) 0.16524(19) 0.0232(11) Uani 1 1 d . . .
C20C C -0.0490(3) 0.3499(2) 0.15614(19) 0.0239(11) Uani 1 1 d . M .
H20C H -0.0740 0.3323 0.1836 0.036 Uiso 1 1 calc R . .
C21C C -0.1028(3) 0.3434(3) 0.1084(2) 0.0265(11) Uani 1 1 d . . .
C22C C -0.0615(3) 0.3658(3) 0.06799(19) 0.0255(11) Uani 1 1 d . E .
H22C H -0.0960 0.3603 0.0344 0.038 Uiso 1 1 calc R . .
C23C C -0.2028(3) 0.3164(3) 0.0998(2) 0.0319(12) Uani 1 1 d . M .
C24C C -0.2320(4) 0.2840(4) 0.1447(3) 0.0462(16) Uani 1 1 d . . .
H24M H -0.2202 0.3190 0.1790 0.069 Uiso 1 1 calc R M .
H24N H -0.1993 0.2483 0.1474 0.069 Uiso 1 1 calc R . .
H24O H -0.2953 0.2640 0.1366 0.069 Uiso 1 1 calc R . .
C25C C -0.2477(4) 0.3763(3) 0.0994(3) 0.0479(16) Uani 1 1 d . . .
H25M H -0.2328 0.3950 0.0690 0.072 Uiso 1 1 calc R M .
H25N H -0.2274 0.4118 0.1331 0.072 Uiso 1 1 calc R . .
H25O H -0.3117 0.3606 0.0958 0.072 Uiso 1 1 calc R . .
C26C C -0.2311(4) 0.2623(3) 0.0459(2) 0.0482(16) Uani 1 1 d . . .
H26M H -0.2179 0.2832 0.0164 0.072 Uiso 1 1 calc R M .
H26N H -0.2946 0.2436 0.0418 0.072 Uiso 1 1 calc R . .
H26O H -0.1989 0.2255 0.0452 0.072 Uiso 1 1 calc R . .
C27C C 0.4374(4) 0.0954(3) 0.0781(3) 0.0514(18) Uani 1 1 d . . .
C28C C 0.3648(5) 0.0342(4) 0.0460(3) 0.069(2) Uani 1 1 d . . .
H28M H 0.3198 0.0242 0.0688 0.103 Uiso 1 1 calc R . .
H28N H 0.3909 -0.0058 0.0345 0.103 Uiso 1 1 calc R . .
H28O H 0.3377 0.0452 0.0143 0.103 Uiso 1 1 calc R . .
C29C C 0.4818(5) 0.0742(4) 0.1248(3) 0.063(2) Uani 1 1 d . . .
H29M H 0.5318 0.1106 0.1440 0.094 Uiso 1 1 calc R . .
H29N H 0.5028 0.0323 0.1109 0.094 Uiso 1 1 calc R . .
H29O H 0.4392 0.0660 0.1495 0.094 Uiso 1 1 calc R . .
C30C C 0.5047(5) 0.1126(4) 0.0419(3) 0.071(2) Uani 1 1 d . . .
H30M H 0.4755 0.1236 0.0107 0.107 Uiso 1 1 calc R . .
H30N H 0.5318 0.0735 0.0295 0.107 Uiso 1 1 calc R . .
H30O H 0.5503 0.1520 0.0619 0.107 Uiso 1 1 calc R . .
C31C C -0.0275(3) 0.0975(3) 0.0589(2) 0.0325(12) Uani 1 1 d . . .
C32C C -0.1027(4) 0.0886(3) 0.0227(3) 0.0401(14) Uani 1 1 d . . .
H32C H -0.0988 0.0839 -0.0145 0.060 Uiso 1 1 calc R . .
C33C C -0.1842(4) 0.0865(3) 0.0414(3) 0.0455(16) Uani 1 1 d . . .
H33C H -0.2356 0.0807 0.0166 0.068 Uiso 1 1 calc R . .
C34C C -0.1919(4) 0.0927(3) 0.0952(3) 0.0491(17) Uani 1 1 d . . .
C35C C -0.1156(4) 0.1036(4) 0.1309(3) 0.061(2) Uani 1 1 d . . .
H35C H -0.1188 0.1108 0.1683 0.091 Uiso 1 1 calc R . .
C36C C -0.0343(4) 0.1043(4) 0.1124(3) 0.0549(18) Uani 1 1 d . . .
H36C H 0.0170 0.1094 0.1371 0.082 Uiso 1 1 calc R . .
C37C C -0.2806(5) 0.0888(4) 0.1151(4) 0.071(2) Uani 1 1 d . . .
H37J H -0.3037 0.1290 0.1119 0.106 Uiso 1 1 calc R . .
H37K H -0.2740 0.0873 0.1529 0.106 Uiso 1 1 calc R . .
H37L H -0.3217 0.0475 0.0935 0.106 Uiso 1 1 calc R . .
C38C C 0.1132(3) 0.3859(3) -0.09988(19) 0.0284(12) Uani 1 1 d . . .
C39C C 0.0952(4) 0.4498(3) -0.0972(2) 0.0325(13) Uani 1 1 d . . .
H39C H 0.1167 0.4861 -0.0659 0.049 Uiso 1 1 calc R . .
C40C C 0.0454(4) 0.4603(3) -0.1409(2) 0.0322(12) Uani 1 1 d . . .
H40C H 0.0336 0.5043 -0.1394 0.048 Uiso 1 1 calc R . .
C41C C 0.0126(3) 0.4073(3) -0.1867(2) 0.0290(12) Uani 1 1 d . . .
C42C C 0.0315(4) 0.3441(3) -0.1886(2) 0.0343(13) Uani 1 1 d . . .
H42C H 0.0100 0.3079 -0.2199 0.051 Uiso 1 1 calc R . .
C43C C 0.0818(4) 0.3323(3) -0.1455(2) 0.0315(12) Uani 1 1 d . . .
H43C H 0.0943 0.2885 -0.1472 0.047 Uiso 1 1 calc R . .
C44C C -0.0450(4) 0.4191(3) -0.2321(2) 0.0387(14) Uani 1 1 d . . .
H44J H -0.0497 0.3817 -0.2643 0.058 Uiso 1 1 calc R . .
H44K H -0.0190 0.4623 -0.2396 0.058 Uiso 1 1 calc R . .
H44L H -0.1038 0.4209 -0.2220 0.058 Uiso 1 1 calc R . .
C45C C 0.0925(3) 0.3908(2) 0.21976(18) 0.0222(10) Uani 1 1 d . E .
H45E H 0.1512 0.3807 0.2142 0.033 Uiso 1 1 calc R . .
H45F H 0.1016 0.4393 0.2398 0.033 Uiso 1 1 calc R . .
N100 N -0.8443(5) -0.4150(4) 0.0378(3) 0.080(2) Uani 1 1 d D . .
C100 C -0.8245(6) -0.3826(4) 0.0811(3) 0.070(2) Uani 1 1 d D . .
C101 C -0.8037(8) -0.3427(5) 0.1366(3) 0.111(4) Uani 1 1 d D . .
H10I H -0.8407 -0.3088 0.1431 0.166 Uiso 1 1 calc R . .
H10J H -0.7414 -0.3196 0.1438 0.166 Uiso 1 1 calc R . .
H10K H -0.8148 -0.3730 0.1605 0.166 Uiso 1 1 calc R . .
N500 N -0.8346(6) -0.1914(5) 0.0868(3) 0.095(3) Uani 1 1 d . . .
C500 C -0.7603(8) -0.1715(5) 0.0891(3) 0.075(2) Uani 1 1 d . . .
C501 C -0.6655(8) -0.1463(5) 0.0926(5) 0.118(4) Uani 1 1 d . . .
H50A H -0.6429 -0.1160 0.1284 0.177 Uiso 1 1 calc R . .
H50B H -0.6542 -0.1211 0.0653 0.177 Uiso 1 1 calc R . .
H50C H -0.6358 -0.1849 0.0865 0.177 Uiso 1 1 calc R . .
C24A C -0.1790(4) 0.4749(4) 0.2621(2) 0.0380(16) Uani 0.825(6) 1 d PDU C 1
H24A H -0.2393 0.4797 0.2521 0.057 Uiso 0.825(6) 1 calc PR C 1
H24B H -0.1781 0.4267 0.2582 0.057 Uiso 0.825(6) 1 calc PR C 1
H24C H -0.1403 0.4931 0.2387 0.057 Uiso 0.825(6) 1 calc PR C 1
C25A C -0.2019(4) 0.4848(4) 0.3576(3) 0.0404(16) Uani 0.825(6) 1 d PDU C 1
H25A H -0.2636 0.4862 0.3474 0.061 Uiso 0.825(6) 1 calc PR C 1
H25B H -0.1825 0.5105 0.3951 0.061 Uiso 0.825(6) 1 calc PR C 1
H25C H -0.1965 0.4373 0.3535 0.061 Uiso 0.825(6) 1 calc PR C 1
C26A C -0.1570(5) 0.5888(3) 0.3250(3) 0.0432(17) Uani 0.825(6) 1 d PDU C 1
H26A H -0.1197 0.6082 0.3015 0.065 Uiso 0.825(6) 1 calc PR C 1
H26B H -0.1397 0.6167 0.3622 0.065 Uiso 0.825(6) 1 calc PR C 1
H26C H -0.2188 0.5884 0.3133 0.065 Uiso 0.825(6) 1 calc PR C 1
C24E C -0.2036(8) 0.4446(6) 0.3155(9) 0.040(4) Uani 0.175(6) 1 d PDU C 2
H24D H -0.2650 0.4485 0.3176 0.060 Uiso 0.175(6) 1 calc PR C 2
H24E H -0.1831 0.4250 0.3443 0.060 Uiso 0.175(6) 1 calc PR C 2
H24F H -0.1995 0.4149 0.2805 0.060 Uiso 0.175(6) 1 calc PR C 2
C25E C -0.1703(10) 0.5643(10) 0.3724(6) 0.042(4) Uani 0.175(6) 1 d PDU C 2
H25D H -0.1364 0.6107 0.3772 0.064 Uiso 0.175(6) 1 calc PR C 2
H25E H -0.1565 0.5485 0.4045 0.064 Uiso 0.175(6) 1 calc PR C 2
H25F H -0.2335 0.5642 0.3669 0.064 Uiso 0.175(6) 1 calc PR C 2
C26E C -0.1616(10) 0.5417(11) 0.2737(6) 0.042(4) Uani 0.175(6) 1 d PDU C 2
H26D H -0.2248 0.5397 0.2653 0.063 Uiso 0.175(6) 1 calc PR C 2
H26E H -0.1411 0.5135 0.2432 0.063 Uiso 0.175(6) 1 calc PR C 2
H26F H -0.1293 0.5890 0.2809 0.063 Uiso 0.175(6) 1 calc PR C 2
C28A C 0.5560(6) 0.6155(8) 0.1377(4) 0.077(3) Uani 0.801(18) 1 d PDU D 1
H28A H 0.5807 0.6387 0.1117 0.115 Uiso 0.801(18) 1 calc PR D 1
H28B H 0.5288 0.6464 0.1628 0.115 Uiso 0.801(18) 1 calc PR D 1
H28C H 0.5114 0.5749 0.1186 0.115 Uiso 0.801(18) 1 calc PR D 1
C29A C 0.6676(8) 0.5408(4) 0.1325(4) 0.067(3) Uani 0.801(18) 1 d PDU D 1
H29A H 0.6932 0.5597 0.1046 0.101 Uiso 0.801(18) 1 calc PR D 1
H29B H 0.6207 0.5008 0.1157 0.101 Uiso 0.801(18) 1 calc PR D 1
H29C H 0.7135 0.5274 0.1538 0.101 Uiso 0.801(18) 1 calc PR D 1
C30A C 0.7038(6) 0.6592(4) 0.1915(4) 0.067(3) Uani 0.801(18) 1 d PDU D 1
H30A H 0.7535 0.6477 0.2108 0.100 Uiso 0.801(18) 1 calc PR D 1
H30B H 0.6810 0.6939 0.2161 0.100 Uiso 0.801(18) 1 calc PR D 1
H30C H 0.7236 0.6772 0.1616 0.100 Uiso 0.801(18) 1 calc PR D 1
C28E C 0.5459(14) 0.571(2) 0.1269(12) 0.071(5) Uani 0.199(18) 1 d PDU D 2
H28D H 0.5511 0.5982 0.1004 0.106 Uiso 0.199(18) 1 calc PR D 2
H28E H 0.4943 0.5777 0.1449 0.106 Uiso 0.199(18) 1 calc PR D 2
H28F H 0.5393 0.5228 0.1087 0.106 Uiso 0.199(18) 1 calc PR D 2
C29E C 0.697(2) 0.5520(18) 0.1483(17) 0.062(4) Uani 0.199(18) 1 d PDU D 2
H29D H 0.6698 0.5034 0.1390 0.094 Uiso 0.199(18) 1 calc PR D 2
H29E H 0.7478 0.5614 0.1765 0.094 Uiso 0.199(18) 1 calc PR D 2
H29F H 0.7172 0.5644 0.1164 0.094 Uiso 0.199(18) 1 calc PR D 2
C30E C 0.668(3) 0.6695(6) 0.1746(17) 0.069(5) Uani 0.199(18) 1 d PDU D 2
H30D H 0.7132 0.6736 0.1510 0.103 Uiso 0.199(18) 1 calc PR D 2
H30E H 0.6940 0.6915 0.2120 0.103 Uiso 0.199(18) 1 calc PR D 2
H30F H 0.6207 0.6917 0.1644 0.103 Uiso 0.199(18) 1 calc PR D 2
S1B S 0.30328(8) 0.26818(7) 0.27142(5) 0.0277(3) Uani 0.80 1 d PU E 1
S2B S 0.12578(9) 0.14095(7) 0.22378(5) 0.0297(3) Uani 0.80 1 d PU E 1
S4B S 0.14749(14) 0.02148(10) 0.35629(9) 0.0322(4) Uani 0.80 1 d PU E 1
S3B S 0.24185(15) 0.34189(11) 0.49553(7) 0.0257(4) Uani 0.80 1 d PU E 1
O1B O 0.3054(3) 0.4020(3) 0.4994(2) 0.0356(11) Uani 0.80 1 d PU E 1
O2B O 0.2436(3) 0.3057(3) 0.53677(17) 0.0358(11) Uani 0.80 1 d PU E 1
O3B O 0.1666(4) -0.0107(3) 0.3042(3) 0.0405(13) Uani 0.80 1 d PU E 1
O4B O 0.2179(3) 0.0537(3) 0.3992(2) 0.0425(12) Uani 0.80 1 d PU E 1
N11B N 0.2482(4) 0.2880(3) 0.4399(2) 0.0241(11) Uani 0.80 1 d PDU E 1
N15B N 0.0938(4) 0.0811(3) 0.3477(2) 0.0254(12) Uani 0.80 1 d PDU E 1
C2B C 0.4751(3) 0.3044(3) 0.32155(19) 0.0277(11) Uani 0.80 1 d PU E 1
C3B C 0.5390(3) 0.3247(3) 0.3662(2) 0.0325(12) Uani 0.80 1 d PU E 1
H3B H 0.5992 0.3291 0.3610 0.049 Uiso 0.80 1 calc PR E 1
C4B C 0.5183(4) 0.3388(3) 0.4188(2) 0.0349(12) Uani 0.80 1 d PU E 1
C5B C 0.4303(4) 0.3320(3) 0.4249(2) 0.0359(13) Uani 0.80 1 d PU E 1
H5B H 0.4152 0.3429 0.4602 0.054 Uiso 0.80 1 calc PR E 1
C6B C 0.3618(3) 0.3096(3) 0.3813(2) 0.0304(11) Uani 0.80 1 d PU E 1
C7B C 0.3856(3) 0.2959(3) 0.3290(2) 0.0276(10) Uani 0.80 1 d PU E 1
C8B C 0.3021(3) 0.1773(3) 0.2547(2) 0.0287(10) Uani 0.80 1 d PU E 1
H8B1 H 0.3044 0.1610 0.2157 0.043 Uiso 0.80 1 calc PR E 1
H8B2 H 0.3550 0.1692 0.2744 0.043 Uiso 0.80 1 calc PR E 1
C9B C 0.2202(3) 0.1374(3) 0.2690(2) 0.0329(11) Uani 0.80 1 d PU E 1
H9B1 H 0.2130 0.1573 0.3067 0.049 Uiso 0.80 1 calc PR E 1
H9B2 H 0.2254 0.0894 0.2652 0.049 Uiso 0.80 1 calc PR E 1
C10B C 0.2691(4) 0.3134(4) 0.3930(3) 0.0265(16) Uani 0.80 1 d PDU E 1
H10C H 0.2624 0.3614 0.3995 0.040 Uiso 0.80 1 calc PR E 1
H10D H 0.2266 0.2863 0.3612 0.040 Uiso 0.80 1 calc PR E 1
C12B C 0.2053(4) 0.2164(3) 0.4299(3) 0.0257(13) Uani 0.80 1 d PDU E 1
H12C H 0.2133 0.2027 0.4640 0.039 Uiso 0.80 1 calc PR E 1
H12D H 0.2362 0.1891 0.4039 0.039 Uiso 0.80 1 calc PR E 1
C13B C 0.1081(4) 0.1979(4) 0.4085(3) 0.0261(14) Uani 0.80 1 d PU E 1
H13C H 0.0761 0.2232 0.4351 0.039 Uiso 0.80 1 calc PR E 1
H13D H 0.0991 0.2126 0.3750 0.039 Uiso 0.80 1 calc PR E 1
C14B C 0.0689(4) 0.1228(3) 0.3971(3) 0.0269(13) Uani 0.80 1 d PDU E 1
H14C H 0.0882 0.1061 0.4282 0.040 Uiso 0.80 1 calc PR E 1
H14D H 0.0039 0.1163 0.3933 0.040 Uiso 0.80 1 calc PR E 1
C16B C 0.0248(5) 0.0608(3) 0.2998(3) 0.0267(13) Uani 0.80 1 d PDU E 1
H16C H -0.0260 0.0284 0.3060 0.040 Uiso 0.80 1 calc PR E 1
H16D H 0.0488 0.0375 0.2680 0.040 Uiso 0.80 1 calc PR E 1
C17B C -0.0063(4) 0.1228(4) 0.2885(2) 0.0241(15) Uani 0.80 1 d PGU E 1
C18B C 0.0423(5) 0.1674(5) 0.2638(4) 0.0250(18) Uani 0.80 1 d PGU E 1
C19B C 0.0139(8) 0.2258(6) 0.2584(6) 0.0251(16) Uani 0.80 1 d PGU E 1
C20B C -0.0631(9) 0.2398(5) 0.2776(7) 0.0303(18) Uani 0.80 1 d PGU E 1
H20B H -0.0825 0.2797 0.2739 0.045 Uiso 0.80 1 calc PR E 1
C21B C -0.1117(5) 0.1952(5) 0.3022(4) 0.031(2) Uani 0.80 1 d PGDU E 1
C22B C -0.0833(4) 0.1367(4) 0.3077(2) 0.0264(16) Uani 0.80 1 d PGU E 1
H22B H -0.1165 0.1063 0.3245 0.040 Uiso 0.80 1 calc PR E 1
C23B C -0.1986(6) 0.2076(5) 0.3241(3) 0.041(2) Uani 0.80 1 d PDU E 1
C24B C -0.1900(8) 0.2078(5) 0.3842(4) 0.054(3) Uani 0.80 1 d PDU E 1
H24J H -0.1394 0.2432 0.4041 0.081 Uiso 0.80 1 calc PR E 1
H24K H -0.1814 0.1632 0.3881 0.081 Uiso 0.80 1 calc PR E 1
H24L H -0.2439 0.2173 0.3986 0.081 Uiso 0.80 1 calc PR E 1
C25B C -0.2768(7) 0.1513(7) 0.2916(5) 0.073(3) Uani 0.80 1 d PDU E 1
H25J H -0.3306 0.1571 0.3076 0.109 Uiso 0.80 1 calc PR E 1
H25K H -0.2649 0.1065 0.2924 0.109 Uiso 0.80 1 calc PR E 1
H25L H -0.2848 0.1546 0.2543 0.109 Uiso 0.80 1 calc PR E 1
C26B C -0.2181(14) 0.2758(8) 0.3162(7) 0.062(4) Uani 0.80 1 d PDU E 1
H26J H -0.1711 0.3135 0.3372 0.092 Uiso 0.80 1 calc PR E 1
H26K H -0.2746 0.2818 0.3283 0.092 Uiso 0.80 1 calc PR E 1
H26L H -0.2210 0.2752 0.2780 0.092 Uiso 0.80 1 calc PR E 1
C27B C 0.5918(4) 0.3645(3) 0.4669(2) 0.0411(12) Uani 0.80 1 d PU E 1
C28B C 0.6477(4) 0.4308(4) 0.4625(3) 0.0537(15) Uani 0.80 1 d PU E 1
H28J H 0.6750 0.4225 0.4294 0.081 Uiso 0.80 1 calc PR E 1
H28K H 0.6939 0.4485 0.4937 0.081 Uiso 0.80 1 calc PR E 1
H28L H 0.6105 0.4641 0.4615 0.081 Uiso 0.80 1 calc PR E 1
C29B C 0.6492(4) 0.3103(4) 0.4657(3) 0.0531(16) Uani 0.80 1 d PU E 1
H29J H 0.6734 0.3018 0.4315 0.080 Uiso 0.80 1 calc PR E 1
H29K H 0.6129 0.2678 0.4691 0.080 Uiso 0.80 1 calc PR E 1
H29L H 0.6976 0.3270 0.4956 0.080 Uiso 0.80 1 calc PR E 1
C30B C 0.5558(4) 0.3742(4) 0.5207(2) 0.0568(17) Uani 0.80 1 d PU E 1
H30J H 0.5213 0.4099 0.5243 0.085 Uiso 0.80 1 calc PR E 1
H30K H 0.6049 0.3875 0.5502 0.085 Uiso 0.80 1 calc PR E 1
H30L H 0.5180 0.3313 0.5222 0.085 Uiso 0.80 1 calc PR E 1
C31B C 0.1371(4) 0.3635(3) 0.4895(2) 0.0237(12) Uani 0.80 1 d PU E 1
C32B C 0.0679(5) 0.3289(4) 0.5084(3) 0.0303(14) Uani 0.80 1 d PU E 1
H32B H 0.0769 0.2951 0.5266 0.045 Uiso 0.80 1 calc PR E 1
C33B C -0.0138(5) 0.3434(4) 0.5009(3) 0.0342(15) Uani 0.80 1 d PU E 1
H33B H -0.0614 0.3192 0.5140 0.051 Uiso 0.80 1 calc PR E 1
C34B C -0.0290(5) 0.3934(4) 0.4742(3) 0.0368(18) Uani 0.80 1 d PU E 1
C35B C 0.0404(5) 0.4265(4) 0.4551(3) 0.0336(17) Uani 0.80 1 d PU E 1
H35B H 0.0312 0.4597 0.4363 0.050 Uiso 0.80 1 calc PR E 1
C36B C 0.1239(5) 0.4129(4) 0.4624(3) 0.0294(14) Uani 0.80 1 d PU E 1
H36B H 0.1715 0.4368 0.4492 0.044 Uiso 0.80 1 calc PR E 1
C37B C -0.1202(6) 0.4065(6) 0.4653(5) 0.056(4) Uani 0.80 1 d PU E 1
H37D H -0.1192 0.4427 0.4465 0.084 Uiso 0.80 1 calc PR E 1
H37E H -0.1409 0.4207 0.5001 0.084 Uiso 0.80 1 calc PR E 1
H37F H -0.1601 0.3647 0.4435 0.084 Uiso 0.80 1 calc PR E 1
C38B C 0.0738(5) -0.0390(4) 0.3777(3) 0.0376(14) Uani 0.80 1 d PU E 1
C39B C 0.0111(6) -0.0877(4) 0.3392(4) 0.0450(18) Uani 0.80 1 d PU E 1
H39B H 0.0096 -0.0903 0.3019 0.067 Uiso 0.80 1 calc PR E 1
C40B C -0.0492(6) -0.1326(4) 0.3580(5) 0.058(2) Uani 0.80 1 d PU E 1
H40B H -0.0915 -0.1669 0.3325 0.086 Uiso 0.80 1 calc PR E 1
C41B C -0.0499(7) -0.1292(5) 0.4112(5) 0.068(2) Uani 0.80 1 d PU E 1
C42B C 0.0131(7) -0.0805(5) 0.4486(4) 0.065(2) Uani 0.80 1 d PU E 1
H42B H 0.0141 -0.0781 0.4859 0.098 Uiso 0.80 1 calc PR E 1
C43B C 0.0746(6) -0.0355(4) 0.4317(3) 0.0496(18) Uani 0.80 1 d PU E 1
H43B H 0.1175 -0.0020 0.4574 0.074 Uiso 0.80 1 calc PR E 1
C44B C -0.1191(8) -0.1791(6) 0.4285(5) 0.089(3) Uani 0.80 1 d PU E 1
H44D H -0.1344 -0.2224 0.4008 0.133 Uiso 0.80 1 calc PR E 1
H44E H -0.1720 -0.1600 0.4334 0.133 Uiso 0.80 1 calc PR E 1
H44F H -0.0955 -0.1869 0.4625 0.133 Uiso 0.80 1 calc PR E 1
N110 N 0.1508(7) -0.0263(5) 0.6051(4) 0.097(3) Uani 0.80 1 d PDU F 1
C110 C 0.1999(8) 0.0181(6) 0.6362(5) 0.094(4) Uani 0.80 1 d PDU F 1
C111 C 0.2567(9) 0.0734(7) 0.6766(6) 0.131(5) Uani 0.80 1 d PDU F 1
H11A H 0.2230 0.0911 0.7050 0.197 Uiso 0.80 1 calc PR F 1
H11B H 0.2801 0.1098 0.6600 0.197 Uiso 0.80 1 calc PR F 1
H11C H 0.3055 0.0568 0.6921 0.197 Uiso 0.80 1 calc PR F 1
N900 N -0.7138(6) -0.1999(5) 0.2304(4) 0.085(3) Uani 0.80 1 d PD G 1
C900 C -0.7824(6) -0.1862(4) 0.2259(3) 0.063(3) Uani 0.80 1 d PD G 1
C901 C -0.8679(6) -0.1680(4) 0.2198(4) 0.064(3) Uani 0.80 1 d PD G 1
H90A H -0.8603 -0.1182 0.2299 0.096 Uiso 0.80 1 calc PR G 1
H90B H -0.9057 -0.1875 0.2430 0.096 Uiso 0.80 1 calc PR G 1
H90C H -0.8954 -0.1859 0.1822 0.096 Uiso 0.80 1 calc PR G 1
N650 N -0.0927(15) -0.1156(19) 0.2000(13) 0.081(10) Uiso 0.20 1 d PDU H 2
C650 C -0.138(2) -0.1069(19) 0.1653(14) 0.068(10) Uiso 0.20 1 d PDU H 2
C651 C -0.196(2) -0.0981(18) 0.1213(12) 0.040(8) Uiso 0.20 1 d PDU H 2
H65A H -0.2237 -0.1428 0.0973 0.059 Uiso 0.20 1 calc PR H 2
H65B H -0.1618 -0.0704 0.1012 0.059 Uiso 0.20 1 calc PR H 2
H65C H -0.2419 -0.0751 0.1358 0.059 Uiso 0.20 1 calc PR H 2
N630 N -0.1636(15) -0.077(2) 0.1346(19) 0.107(15) Uiso 0.20 1 d PDU I 3
C630 C -0.1278(19) -0.109(2) 0.1574(15) 0.112(18) Uiso 0.20 1 d PDU I 3
C631 C -0.082(3) -0.150(2) 0.1840(16) 0.064(10) Uiso 0.20 1 d PDU I 3
H63A H -0.0754 -0.1908 0.1575 0.096 Uiso 0.20 1 calc PR I 3
H63B H -0.1155 -0.1636 0.2114 0.096 Uiso 0.20 1 calc PR I 3
H63C H -0.0233 -0.1233 0.2012 0.096 Uiso 0.20 1 calc PR I 3
N600 N 0.2573(5) -0.0075(5) 0.1713(4) 0.078(3) Uiso 0.70 1 d PD J 4
C600 C 0.1820(5) -0.0220(5) 0.1580(4) 0.057(3) Uiso 0.70 1 d PD J 4
C601 C 0.0878(5) -0.0458(5) 0.1408(4) 0.082(3) Uiso 0.70 1 d PD J 4
H60A H 0.0753 -0.0946 0.1230 0.123 Uiso 0.70 1 calc PR J 4
H60B H 0.0681 -0.0208 0.1156 0.123 Uiso 0.70 1 calc PR J 4
H60C H 0.0565 -0.0380 0.1722 0.123 Uiso 0.70 1 calc PR J 4
S1D S 0.30328(8) 0.26818(7) 0.27142(5) 0.0277(3) Uani 0.20 1 d PU E 6
S2D S 0.12578(9) 0.14095(7) 0.22378(5) 0.0297(3) Uani 0.20 1 d PDU E 6
S3D S 0.2130(5) 0.2963(5) 0.4885(3) 0.0412(17) Uani 0.20 1 d PDU E 6
S4D S 0.1178(6) -0.0101(4) 0.3198(4) 0.0386(16) Uani 0.20 1 d PDU E 6
O1D O 0.2871(19) 0.3569(16) 0.5061(10) 0.045(5) Uani 0.20 1 d PU E 6
O2D O 0.1963(14) 0.2466(12) 0.5206(8) 0.044(4) Uani 0.20 1 d PU E 6
O3D O 0.1441(14) -0.0284(11) 0.2676(6) 0.039(4) Uani 0.20 1 d PDU E 6
O4D O 0.1863(13) 0.0119(13) 0.3654(7) 0.047(5) Uani 0.20 1 d PDU E 6
N11D N 0.2381(12) 0.2586(11) 0.4267(7) 0.035(4) Uani 0.20 1 d PDU E 6
N15D N 0.0699(13) 0.0571(11) 0.3221(9) 0.029(4) Uani 0.20 1 d PDU E 6
C2D C 0.4751(3) 0.3044(3) 0.32155(19) 0.0277(11) Uani 0.20 1 d PU E 6
C3D C 0.5390(3) 0.3247(3) 0.3662(2) 0.0325(12) Uani 0.20 1 d PU E 6
H3D H 0.5992 0.3291 0.3610 0.049 Uiso 0.20 1 calc PR E 6
C4D C 0.5183(4) 0.3388(3) 0.4188(2) 0.0349(12) Uani 0.20 1 d PU E 6
C5D C 0.4303(4) 0.3320(3) 0.4249(2) 0.0359(13) Uani 0.20 1 d PU E 6
H5D H 0.4152 0.3429 0.4602 0.054 Uiso 0.20 1 calc PR E 6
C6D C 0.3618(3) 0.3096(3) 0.3813(2) 0.0304(11) Uani 0.20 1 d PDU E 6
C7D C 0.3856(3) 0.2959(3) 0.3290(2) 0.0276(10) Uani 0.20 1 d PU E 6
C8D C 0.3021(3) 0.1773(3) 0.2547(2) 0.0287(10) Uani 0.20 1 d PU E 6
H8D1 H 0.3044 0.1610 0.2157 0.043 Uiso 0.20 1 calc PR E 6
H8D2 H 0.3550 0.1692 0.2744 0.043 Uiso 0.20 1 calc PR E 6
C9D C 0.2202(3) 0.1374(3) 0.2690(2) 0.0329(11) Uani 0.20 1 d PDU E 6
H9D1 H 0.2130 0.1573 0.3067 0.049 Uiso 0.20 1 calc PR E 6
H9D2 H 0.2254 0.0894 0.2652 0.049 Uiso 0.20 1 calc PR E 6
C10D C 0.2628(6) 0.2932(14) 0.3848(11) 0.031(4) Uani 0.20 1 d PDU E 6
H10E H 0.2413 0.3363 0.3913 0.046 Uiso 0.20 1 calc PR E 6
H10F H 0.2321 0.2640 0.3495 0.046 Uiso 0.20 1 calc PR E 6
C12D C 0.1921(11) 0.1861(10) 0.4095(11) 0.036(5) Uani 0.20 1 d PDU E 6
H12E H 0.2028 0.1652 0.4397 0.054 Uiso 0.20 1 calc PR E 6
H12F H 0.2195 0.1628 0.3793 0.054 Uiso 0.20 1 calc PR E 6
C13D C 0.0929(11) 0.1715(9) 0.3919(11) 0.030(5) Uani 0.20 1 d PDU E 6
H13E H 0.0814 0.1920 0.3616 0.045 Uiso 0.20 1 calc PR E 6
H13F H 0.0646 0.1938 0.4221 0.045 Uiso 0.20 1 calc PR E 6
C14D C 0.0507(14) 0.0952(10) 0.3744(7) 0.030(4) Uani 0.20 1 d PDU E 6
H14E H 0.0705 0.0738 0.4025 0.045 Uiso 0.20 1 calc PR E 6
H14F H -0.0140 0.0902 0.3726 0.045 Uiso 0.20 1 calc PR E 6
C16D C 0.0032(18) 0.0451(15) 0.2744(8) 0.028(4) Uani 0.20 1 d PDU E 6
H16E H -0.0502 0.0129 0.2777 0.042 Uiso 0.20 1 calc PR E 6
H16F H 0.0269 0.0242 0.2416 0.042 Uiso 0.20 1 calc PR E 6
C17D C -0.0215(18) 0.1115(17) 0.2688(10) 0.030(4) Uani 0.20 1 d PGU E 6
C18D C 0.035(2) 0.162(2) 0.2542(19) 0.029(4) Uani 0.20 1 d PGU E 6
C19D C 0.014(3) 0.226(2) 0.258(3) 0.029(5) Uani 0.20 1 d PGU E 6
C20D C -0.064(4) 0.238(2) 0.277(3) 0.030(5) Uani 0.20 1 d PGU E 6
H20D H -0.0790 0.2815 0.2794 0.045 Uiso 0.20 1 calc PR E 6
C21D C -0.121(2) 0.187(2) 0.2913(17) 0.031(5) Uani 0.20 1 d PGDU E 6
C22D C -0.0995(17) 0.1240(16) 0.2874(10) 0.031(4) Uani 0.20 1 d PGU E 6
H22D H -0.1381 0.0892 0.2974 0.046 Uiso 0.20 1 calc PR E 6
C23D C -0.211(2) 0.197(2) 0.3074(13) 0.039(5) Uani 0.20 1 d PDU E 6
C24D C -0.218(3) 0.186(2) 0.3645(13) 0.039(6) Uani 0.20 1 d PDU E 6
H24G H -0.2766 0.1921 0.3741 0.058 Uiso 0.20 1 calc PR E 6
H24H H -0.1726 0.2203 0.3905 0.058 Uiso 0.20 1 calc PR E 6
H24I H -0.2107 0.1405 0.3652 0.058 Uiso 0.20 1 calc PR E 6
C25D C -0.285(3) 0.145(2) 0.2660(14) 0.042(6) Uani 0.20 1 d PDU E 6
H25G H -0.3429 0.1515 0.2766 0.063 Uiso 0.20 1 calc PR E 6
H25H H -0.2790 0.0987 0.2649 0.063 Uiso 0.20 1 calc PR E 6
H25I H -0.2814 0.1535 0.2303 0.063 Uiso 0.20 1 calc PR E 6
C26D C -0.223(5) 0.271(2) 0.324(2) 0.039(6) Uani 0.20 1 d PDU E 6
H26G H -0.2828 0.2718 0.3334 0.059 Uiso 0.20 1 calc PR E 6
H26H H -0.2148 0.2922 0.2941 0.059 Uiso 0.20 1 calc PR E 6
H26I H -0.1798 0.2968 0.3554 0.059 Uiso 0.20 1 calc PR E 6
C27D C 0.5918(4) 0.3645(3) 0.4669(2) 0.0411(12) Uani 0.20 1 d PU E 6
C28D C 0.6477(4) 0.4308(4) 0.4625(3) 0.0537(15) Uani 0.20 1 d PU E 6
H28G H 0.6956 0.4474 0.4928 0.081 Uiso 0.20 1 calc PR E 6
H28H H 0.6111 0.4648 0.4632 0.081 Uiso 0.20 1 calc PR E 6
H28I H 0.6727 0.4230 0.4286 0.081 Uiso 0.20 1 calc PR E 6
C29D C 0.6492(4) 0.3103(4) 0.4657(3) 0.0531(16) Uani 0.20 1 d PU E 6
H29G H 0.6127 0.2676 0.4685 0.080 Uiso 0.20 1 calc PR E 6
H29H H 0.6970 0.3267 0.4960 0.080 Uiso 0.20 1 calc PR E 6
H29I H 0.6742 0.3023 0.4318 0.080 Uiso 0.20 1 calc PR E 6
C30D C 0.5558(4) 0.3742(4) 0.5207(2) 0.0568(17) Uani 0.20 1 d PU E 6
H30G H 0.5207 0.3307 0.5230 0.085 Uiso 0.20 1 calc PR E 6
H30H H 0.5186 0.4081 0.5235 0.085 Uiso 0.20 1 calc PR E 6
H30I H 0.6050 0.3899 0.5502 0.085 Uiso 0.20 1 calc PR E 6
C31D C 0.1174(7) 0.3279(7) 0.4802(7) 0.037(4) Uani 0.20 1 d PGDU E 6
C32D C 0.0378(7) 0.2910(8) 0.4881(7) 0.036(4) Uani 0.20 1 d PGDU E 6
H32D H 0.0354 0.2481 0.4961 0.054 Uiso 0.20 1 calc PR E 6
C33D C -0.0382(7) 0.3170(9) 0.4843(7) 0.037(4) Uani 0.20 1 d PGDU E 6
H33D H -0.0926 0.2918 0.4897 0.055 Uiso 0.20 1 calc PR E 6
C34D C -0.0347(9) 0.3797(9) 0.4726(9) 0.038(5) Uani 0.20 1 d PGU E 6
C35D C 0.0448(10) 0.4166(8) 0.4647(9) 0.038(4) Uani 0.20 1 d PGDU E 6
H35D H 0.0472 0.4595 0.4567 0.057 Uiso 0.20 1 calc PR E 6
C36D C 0.1209(9) 0.3907(8) 0.4685(8) 0.038(4) Uani 0.20 1 d PGDU E 6
H36D H 0.1752 0.4158 0.4630 0.057 Uiso 0.20 1 calc PR E 6
C37D C -0.1172(12) 0.4079(13) 0.4685(12) 0.037(9) Uani 0.20 1 d PDU E 6
H37G H -0.1040 0.4508 0.4578 0.056 Uiso 0.20 1 calc PR E 6
H37H H -0.1387 0.4161 0.5034 0.056 Uiso 0.20 1 calc PR E 6
H37I H -0.1625 0.3750 0.4414 0.056 Uiso 0.20 1 calc PR E 6
C38D C 0.0370(12) -0.0791(9) 0.3277(8) 0.039(6) Uani 0.20 1 d PGU E 6
C39D C -0.0214(13) -0.1212(10) 0.2837(6) 0.043(5) Uani 0.20 1 d PGU E 6
H39D H -0.0175 -0.1141 0.2489 0.065 Uiso 0.20 1 calc PR E 6
C40D C -0.0854(11) -0.1736(8) 0.2908(6) 0.043(5) Uani 0.20 1 d PGU E 6
H40D H -0.1253 -0.2024 0.2608 0.064 Uiso 0.20 1 calc PR E 6
C41D C -0.0911(10) -0.1840(8) 0.3418(6) 0.051(6) Uani 0.20 1 d PGDU E 6
C42D C -0.0328(13) -0.1419(10) 0.3857(5) 0.054(7) Uani 0.20 1 d PGU E 6
H42D H -0.0367 -0.1490 0.4206 0.081 Uiso 0.20 1 calc PR E 6
C43D C 0.0313(12) -0.0895(11) 0.3787(7) 0.048(6) Uani 0.20 1 d PGU E 6
H43D H 0.0711 -0.0607 0.4087 0.073 Uiso 0.20 1 calc PR E 6
C44D C -0.1630(15) -0.2462(10) 0.3473(9) 0.049(7) Uani 0.20 1 d PGDU E 6
H44G H -0.1973 -0.2693 0.3120 0.074 Uiso 0.20 1 calc PR E 6
H44H H -0.2023 -0.2294 0.3724 0.074 Uiso 0.20 1 calc PR E 6
H44I H -0.1336 -0.2783 0.3608 0.074 Uiso 0.20 1 calc PR E 6
N210 N 0.069(2) -0.0469(16) 0.5303(15) 0.089(11) Uani 0.20 1 d PDU K 6
C210 C 0.112(2) 0.0035(16) 0.5260(15) 0.067(10) Uani 0.20 1 d PDU K 6
C211 C 0.167(3) 0.0626(18) 0.5155(18) 0.080(13) Uani 0.20 1 d PDU K 6
H21A H 0.2209 0.0772 0.5412 0.121 Uiso 0.20 1 calc PR K 6
H21B H 0.1345 0.0998 0.5193 0.121 Uiso 0.20 1 calc PR K 6
H21C H 0.1812 0.0507 0.4788 0.121 Uiso 0.20 1 calc PR K 6
N610 N -0.1926(18) -0.0285(14) 0.2080(9) 0.094(7) Uiso 0.30 1 d PDU L 7
C610 C -0.194(2) -0.0553(16) 0.1629(9) 0.090(7) Uiso 0.30 1 d PDU L 7
C611 C -0.207(2) -0.0861(15) 0.1054(9) 0.068(7) Uiso 0.30 1 d PDU L 7
H61A H -0.2052 -0.0504 0.0860 0.102 Uiso 0.30 1 calc PR L 7
H61B H -0.2638 -0.1179 0.0951 0.102 Uiso 0.30 1 calc PR L 7
H61C H -0.1596 -0.1107 0.0962 0.102 Uiso 0.30 1 calc PR L 7
C8C1 C 0.2749(4) 0.3735(3) 0.10261(18) 0.0341(16) Uani 0.838(10) 1 d PDU M 1
H8C1 H 0.3240 0.3654 0.0818 0.051 Uiso 0.838(10) 1 calc PR M 1
H8C2 H 0.2201 0.3431 0.0816 0.051 Uiso 0.838(10) 1 calc PR M 1
C9C1 C 0.2665(4) 0.4461(3) 0.1096(3) 0.0401(16) Uani 0.838(10) 1 d PDU M 1
H9C1 H 0.2549 0.4545 0.0737 0.060 Uiso 0.838(10) 1 calc PR M 1
H9C2 H 0.3232 0.4763 0.1279 0.060 Uiso 0.838(10) 1 calc PR M 1
C8C2 C 0.3340(9) 0.4175(10) 0.1344(10) 0.037(4) Uani 0.162(10) 1 d PDU M 2
H8C3 H 0.3704 0.4574 0.1616 0.055 Uiso 0.162(10) 1 calc PR M 2
H8C4 H 0.3723 0.4003 0.1081 0.055 Uiso 0.162(10) 1 calc PR M 2
C9C2 C 0.2609(8) 0.4408(8) 0.1052(5) 0.038(4) Uani 0.162(10) 1 d PDU M 2
H9C3 H 0.2301 0.4029 0.0743 0.057 Uiso 0.162(10) 1 calc PR M 2
H9C4 H 0.2874 0.4791 0.0908 0.057 Uiso 0.162(10) 1 calc PR M 2
N300 N -0.6041(8) -0.3024(6) 0.0793(5) 0.094(4) Uani 0.6929(19) 1 d P N 1
C300 C -0.6167(7) -0.3571(6) 0.0525(4) 0.056(3) Uani 0.6929(19) 1 d P N 1
C301 C -0.6307(7) -0.4254(5) 0.0185(4) 0.052(2) Uani 0.6929(19) 1 d P N 1
H30P H -0.6060 -0.4242 -0.0149 0.078 Uiso 0.6929(19) 1 calc PR N 1
H30Q H -0.6940 -0.4451 0.0102 0.078 Uiso 0.6929(19) 1 calc PR N 1
H30R H -0.6015 -0.4535 0.0373 0.078 Uiso 0.6929(19) 1 calc PR N 1
N400 N -0.4962(11) -0.3609(9) -0.0541(6) 0.136(6) Uani 0.6929(19) 1 d PDU N 1
C400 C -0.4483(9) -0.3145(8) -0.0248(5) 0.097(5) Uani 0.6929(19) 1 d PDU N 1
C401 C -0.3896(8) -0.2552(9) 0.0111(6) 0.061(4) Uani 0.6929(19) 1 d PD N 1
H40E H -0.3465 -0.2700 0.0333 0.092 Uiso 0.6929(19) 1 calc PR N 1
H40F H -0.4240 -0.2285 0.0344 0.092 Uiso 0.6929(19) 1 calc PR N 1
H40G H -0.3588 -0.2272 -0.0101 0.092 Uiso 0.6929(19) 1 calc PR N 1
N310 N -0.4690(18) -0.415(2) -0.0535(13) 0.133(14) Uani 0.3071(19) 1 d PD O 2
C310 C -0.523(2) -0.4369(18) -0.0303(13) 0.103(11) Uani 0.3071(19) 1 d PDU O 2
C311 C -0.581(2) -0.460(2) 0.0057(14) 0.114(12) Uani 0.3071(19) 1 d PDU O 2
H31A H -0.5699 -0.5034 0.0110 0.171 Uiso 0.3071(19) 1 calc PR O 2
H31B H -0.6424 -0.4662 -0.0101 0.171 Uiso 0.3071(19) 1 calc PR O 2
H31C H -0.5695 -0.4259 0.0404 0.171 Uiso 0.3071(19) 1 calc PR O 2
N410 N -0.548(2) -0.2845(18) 0.0433(17) 0.141(10) Uani 0.3071(19) 1 d PDU O 2
C410 C -0.479(3) -0.272(2) 0.030(2) 0.139(10) Uani 0.3071(19) 1 d PDU O 2
C411 C -0.389(3) -0.263(4) 0.017(3) 0.139(12) Uani 0.3071(19) 1 d PDU O 2
H41A H -0.3550 -0.2189 0.0398 0.208 Uiso 0.3071(19) 1 calc PR O 2
H41B H -0.3895 -0.2635 -0.0206 0.208 Uiso 0.3071(19) 1 calc PR O 2
H41C H -0.3628 -0.2998 0.0251 0.208 Uiso 0.3071(19) 1 calc PR O 2
N620 N -0.0370(15) -0.1468(11) 0.1447(12) 0.107(9) Uiso 0.30 1 d PD P 1
C620 C 0.0178(17) -0.1045(11) 0.1376(11) 0.096(10) Uiso 0.30 1 d PD P 1
C621 C 0.0878(5) -0.0458(5) 0.1408(4) 0.082(3) Uiso 0.30 1 d PD P 1
H62A H 0.0697 -0.0040 0.1586 0.123 Uiso 0.30 1 calc PR P 1
H62B H 0.0993 -0.0439 0.1045 0.123 Uiso 0.30 1 calc PR P 1
H62C H 0.1416 -0.0500 0.1615 0.123 Uiso 0.30 1 calc PR P 1
N700 N -0.4398(10) 0.0070(10) 0.3323(8) 0.129(6) Uani 0.50 1 d PDU Q 2
C700 C -0.5100(11) -0.0115(12) 0.3073(8) 0.118(7) Uani 0.50 1 d PDU Q 2
C701 C -0.6043(10) -0.0323(9) 0.2883(7) 0.088(5) Uani 0.50 1 d PDU Q 2
H70A H -0.6371 -0.0266 0.3192 0.132 Uiso 0.50 1 calc PR Q 2
H70B H -0.6183 -0.0803 0.2680 0.132 Uiso 0.50 1 calc PR Q 2
H70C H -0.6210 -0.0041 0.2650 0.132 Uiso 0.50 1 calc PR Q 2
N800 N -0.4237(11) -0.1172(9) 0.1295(7) 0.115(6) Uani 0.50 1 d PDU R 3
C800 C -0.4446(9) -0.1439(8) 0.1627(6) 0.078(6) Uani 0.50 1 d PD R 3
C801 C -0.4836(12) -0.1826(9) 0.1982(6) 0.081(6) Uani 0.50 1 d PD R 3
H80A H -0.5471 -0.1839 0.1952 0.122 Uiso 0.50 1 calc PR R 3
H80B H -0.4563 -0.1608 0.2354 0.122 Uiso 0.50 1 calc PR R 3
H80C H -0.4736 -0.2292 0.1879 0.122 Uiso 0.50 1 calc PR R 3
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
_geom_angle_publ_flag
C1A N1 C1C 108.3(4) . . ?
C1A N1 C1B 108.0(4) . . ?
C1C N1 C1B 112.2(4) . . ?
C45C N46 C45B 108.8(4) . . ?
C45C N46 C45A 108.5(4) . . ?
C45B N46 C45A 111.3(4) . . ?
C7A S1A C8A 99.4(3) . . ?
C18A S2A C9A 104.9(2) . . ?
O2A S3A O1A 119.9(3) . . ?
O2A S3A N11A 106.3(3) . . ?
O1A S3A N11A 106.7(3) . . ?
O2A S3A C31A 108.6(3) . . ?
O1A S3A C31A 106.5(3) . . ?
N11A S3A C31A 108.5(3) . . ?
O4A S4A O3A 120.6(3) . . ?
O4A S4A N15A 107.0(2) . . ?
O3A S4A N15A 106.5(2) . . ?
O4A S4A C38A 106.7(3) . . ?
O3A S4A C38A 106.6(3) . . ?
N15A S4A C38A 109.0(2) . . ?
C10A N11A C12A 115.7(5) . . ?
C10A N11A S3A 119.2(4) . . ?
C12A N11A S3A 120.8(4) . . ?
C14A N15A C16A 117.2(4) . . ?
C14A N15A S4A 120.2(4) . . ?
C16A N15A S4A 121.8(3) . . ?
N1 C1A C2A 117.7(4) . . ?
N1 C1A H1A1 107.9 . . ?
C2A C1A H1A1 107.9 . . ?
N1 C1A H1A2 107.9 . . ?
C2A C1A H1A2 107.9 . . ?
H1A1 C1A H1A2 107.2 . . ?
C3A C2A C7A 118.3(5) . . ?
C3A C2A C1A 119.5(5) . . ?
C7A C2A C1A 121.7(5) . . ?
C2A C3A C4A 122.8(5) . . ?
C2A C3A H3A 118.6 . . ?
C4A C3A H3A 118.6 . . ?
C3A C4A C5A 118.3(6) . . ?
C3A C4A C27A 123.0(5) . . ?
C5A C4A C27A 118.7(6) . . ?
C6A C5A C4A 120.6(6) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C5A C6A C7A 120.5(5) . . ?
C5A C6A C10A 117.8(6) . . ?
C7A C6A C10A 121.5(5) . . ?
C6A C7A C2A 119.1(5) . . ?
C6A C7A S1A 121.2(4) . . ?
C2A C7A S1A 119.7(4) . . ?
C9A C8A S1A 115.2(4) . . ?
C9A C8A H8A1 108.5 . . ?
S1A C8A H8A1 108.5 . . ?
C9A C8A H8A2 108.5 . . ?
S1A C8A H8A2 108.5 . . ?
H8A1 C8A H8A2 107.5 . . ?
C8A C9A S2A 109.1(4) . . ?
C8A C9A H9A1 109.9 . . ?
S2A C9A H9A1 109.9 . . ?
C8A C9A H9A2 109.9 . . ?
S2A C9A H9A2 109.9 . . ?
H9A1 C9A H9A2 108.3 . . ?
N11A C10A C6A 114.0(5) . . ?
N11A C10A H10A 108.7 . . ?
C6A C10A H10A 108.7 . . ?
N11A C10A H10B 108.7 . . ?
C6A C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
N11A C12A C13A 114.0(5) . . ?
N11A C12A H12A 108.8 . . ?
C13A C12A H12A 108.8 . . ?
N11A C12A H12B 108.8 . . ?
C13A C12A H12B 108.8 . . ?
H12A C12A H12B 107.7 . . ?
C12A C13A C14A 109.9(5) . . ?
C12A C13A H13A 109.7 . . ?
C14A C13A H13A 109.7 . . ?
C12A C13A H13B 109.7 . . ?
C14A C13A H13B 109.7 . . ?
H13A C13A H13B 108.2 . . ?
N15A C14A C13A 113.4(4) . . ?
N15A C14A H14A 108.9 . . ?
C13A C14A H14A 108.9 . . ?
N15A C14A H14B 108.9 . . ?
C13A C14A H14B 108.9 . . ?
H14A C14A H14B 107.7 . . ?
N15A C16A C17A 111.7(4) . . ?
N15A C16A H16A 109.3 . . ?
C17A C16A H16A 109.3 . . ?
N15A C16A H16B 109.3 . . ?
C17A C16A H16B 109.3 . . ?
H16A C16A H16B 107.9 . . ?
C18A C17A C22A 119.2(5) . . ?
C18A C17A C16A 123.9(4) . . ?
C22A C17A C16A 116.8(4) . . ?
C17A C18A C19A 119.8(4) . . ?
C17A C18A S2A 119.0(4) . . ?
C19A C18A S2A 120.8(4) . . ?
C20A C19A C18A 118.6(4) . . ?
C20A C19A C45A 116.8(4) . . ?
C18A C19A C45A 124.5(4) . . ?
C21A C20A C19A 123.0(5) . . ?
C21A C20A H20A 118.5 . . ?
C19A C20A H20A 118.5 . . ?
C22A C21A C20A 116.5(4) . . ?
C22A C21A C23A 122.2(4) . . ?
C20A C21A C23A 121.3(4) . . ?
C21A C22A C17A 122.8(5) . . ?
C21A C22A H22A 118.6 . . ?
C17A C22A H22A 118.6 . . ?
C26E C23A C25A 135.9(7) . . ?
C26E C23A C21A 112.6(6) . . ?
C25A C23A C21A 111.1(3) . . ?
C26E C23A C26A 56.7(9) . . ?
C25A C23A C26A 110.8(4) . . ?
C21A C23A C26A 111.6(3) . . ?
C26E C23A C24E 111.7(5) . . ?
C25A C23A C24E 46.5(9) . . ?
C21A C23A C24E 109.1(6) . . ?
C26A C23A C24E 138.9(7) . . ?
C26E C23A C24A 50.7(9) . . ?
C25A C23A C24A 108.9(4) . . ?
C21A C23A C24A 108.9(3) . . ?
C26A C23A C24A 105.4(4) . . ?
C24E C23A C24A 65.9(9) . . ?
C26E C23A C25E 109.8(5) . . ?
C25A C23A C25E 61.6(9) . . ?
C21A C23A C25E 106.5(6) . . ?
C26A C23A C25E 55.5(9) . . ?
C24E C23A C25E 106.9(5) . . ?
C24A C23A C25E 144.2(6) . . ?
C29A C27A C30E 118.9(16) . . ?
C29A C27A C28A 111.3(5) . . ?
C30E C27A C28A 77.7(15) . . ?
C30E C27A C29E 109.1(9) . . ?
C29A C27A C28E 86.9(16) . . ?
C30E C27A C28E 109.0(9) . . ?
C29E C27A C28E 108.1(9) . . ?
C29A C27A C4A 112.7(4) . . ?
C30E C27A C4A 120.9(15) . . ?
C28A C27A C4A 108.7(4) . . ?
C29E C27A C4A 108.7(16) . . ?
C28E C27A C4A 100.3(14) . . ?
C29A C27A C30A 108.3(4) . . ?
C28A C27A C30A 106.5(5) . . ?
C29E C27A C30A 91.2(15) . . ?
C28E C27A C30A 137.4(15) . . ?
C4A C27A C30A 109.1(4) . . ?
C36A C31A C32A 119.1(7) . . ?
C36A C31A S3A 120.0(6) . . ?
C32A C31A S3A 120.9(5) . . ?
C33A C32A C31A 120.7(6) . . ?
C33A C32A H32A 119.7 . . ?
C31A C32A H32A 119.7 . . ?
C32A C33A C34A 121.2(7) . . ?
C32A C33A H33A 119.4 . . ?
C34A C33A H33A 119.4 . . ?
C35A C34A C33A 117.2(8) . . ?
C35A C34A C37A 120.5(7) . . ?
C33A C34A C37A 122.3(7) . . ?
C36A C35A C34A 121.8(7) . . ?
C36A C35A H35A 119.1 . . ?
C34A C35A H35A 119.1 . . ?
C31A C36A C35A 120.0(7) . . ?
C31A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C34A C37A H37A 109.5 . . ?
C34A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C34A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C43A C38A C39A 120.5(6) . . ?
C43A C38A S4A 120.3(5) . . ?
C39A C38A S4A 119.1(4) . . ?
C40A C39A C38A 120.4(6) . . ?
C40A C39A H39A 119.8 . . ?
C38A C39A H39A 119.8 . . ?
C41A C40A C39A 120.8(7) . . ?
C41A C40A H40A 119.6 . . ?
C39A C40A H40A 119.6 . . ?
C40A C41A C42A 118.5(7) . . ?
C40A C41A C44A 121.9(8) . . ?
C42A C41A C44A 119.6(8) . . ?
C41A C42A C43A 122.0(7) . . ?
C41A C42A H42A 119.0 . . ?
C43A C42A H42A 119.0 . . ?
C38A C43A C42A 117.9(7) . . ?
C38A C43A H43A 121.1 . . ?
C42A C43A H43A 121.1 . . ?
C41A C44A H44A 109.5 . . ?
C41A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
N46 C45A C19A 110.6(4) . . ?
N46 C45A H45A 109.5 . . ?
C19A C45A H45A 109.5 . . ?
N46 C45A H45B 109.5 . . ?
C19A C45A H45B 109.5 . . ?
H45A C45A H45B 108.1 . . ?
N1 C1B C2B 110.9(4) . . ?
N1 C1B H1B1 109.5 . . ?
C2B C1B H1B1 109.5 . . ?
N1 C1B H1B2 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 108.1 . . ?
N46 C45B C19D 114(2) . . ?
N46 C45B C19B 113.7(5) . . ?
N46 C45B H45C 108.8 . . ?
C19D C45B H45C 109.0 . . ?
C19B C45B H45C 108.8 . . ?
N46 C45B H45D 108.8 . . ?
C19D C45B H45D 108.6 . . ?
C19B C45B H45D 108.8 . . ?
H45C C45B H45D 107.7 . . ?
C7C S1C C8C2 111.9(6) . . ?
C7C S1C C8C1 97.21(17) . . ?
C18C S2C C9C1 112.5(2) . . ?
C18C S2C C9C2 108.1(6) . . ?
O2C S3C O1C 120.5(2) . . ?
O2C S3C N11C 106.2(2) . . ?
O1C S3C N11C 105.9(2) . . ?
O2C S3C C31C 106.3(3) . . ?
O1C S3C C31C 107.3(3) . . ?
N11C S3C C31C 110.4(2) . . ?
O3C S4C O4C 119.6(3) . . ?
O3C S4C N15C 107.1(2) . . ?
O4C S4C N15C 106.6(2) . . ?
O3C S4C C38C 107.5(3) . . ?
O4C S4C C38C 108.3(2) . . ?
N15C S4C C38C 107.2(2) . . ?
C12C N11C C10C 116.9(4) . . ?
C12C N11C S3C 119.5(3) . . ?
C10C N11C S3C 120.5(4) . . ?
C14C N15C C16C 115.2(4) . . ?
C14C N15C S4C 114.4(3) . . ?
C16C N15C S4C 116.6(3) . . ?
N1 C1C C2C 114.0(4) . . ?
N1 C1C H1C1 108.7 . . ?
C2C C1C H1C1 108.7 . . ?
N1 C1C H1C2 108.7 . . ?
C2C C1C H1C2 108.7 . . ?
H1C1 C1C H1C2 107.6 . . ?
C3C C2C C7C 118.2(5) . . ?
C3C C2C C1C 117.6(5) . . ?
C7C C2C C1C 124.1(5) . . ?
C2C C3C C4C 122.6(5) . . ?
C2C C3C H3C 118.7 . . ?
C4C C3C H3C 118.7 . . ?
C5C C4C C3C 117.2(5) . . ?
C5C C4C C27C 123.2(5) . . ?
C3C C4C C27C 119.5(5) . . ?
C4C C5C C6C 122.2(5) . . ?
C4C C5C H5C 118.9 . . ?
C6C C5C H5C 118.9 . . ?
C7C C6C C5C 118.4(5) . . ?
C7C C6C C10C 123.7(4) . . ?
C5C C6C C10C 117.7(5) . . ?
C2C C7C C6C 121.4(5) . . ?
C2C C7C S1C 118.3(4) . . ?
C6C C7C S1C 120.3(4) . . ?
N11C C10C C6C 113.3(4) . . ?
N11C C10C H10G 108.9 . . ?
C6C C10C H10G 108.9 . . ?
N11C C10C H10H 108.9 . . ?
C6C C10C H10H 108.9 . . ?
H10G C10C H10H 107.7 . . ?
N11C C12C C13C 113.6(4) . . ?
N11C C12C H12G 108.8 . . ?
C13C C12C H12G 108.8 . . ?
N11C C12C H12H 108.8 . . ?
C13C C12C H12H 108.8 . . ?
H12G C12C H12H 107.7 . . ?
C12C C13C C14C 112.3(4) . . ?
C12C C13C H13G 109.1 . . ?
C14C C13C H13G 109.1 . . ?
C12C C13C H13H 109.1 . . ?
C14C C13C H13H 109.1 . . ?
H13G C13C H13H 107.9 . . ?
N15C C14C C13C 111.7(4) . . ?
N15C C14C H14G 109.3 . . ?
C13C C14C H14G 109.3 . . ?
N15C C14C H14H 109.3 . . ?
C13C C14C H14H 109.3 . . ?
H14G C14C H14H 108.0 . . ?
N15C C16C C17C 109.8(4) . . ?
N15C C16C H16G 109.7 . . ?
C17C C16C H16G 109.7 . . ?
N15C C16C H16H 109.7 . . ?
C17C C16C H16H 109.7 . . ?
H16G C16C H16H 108.2 . . ?
C22C C17C C18C 118.5(4) . . ?
C22C C17C C16C 118.8(4) . . ?
C18C C17C C16C 122.7(5) . . ?
C19C C18C C17C 119.2(4) . . ?
C19C C18C S2C 115.9(4) . . ?
C17C C18C S2C 123.6(4) . . ?
C20C C19C C18C 119.9(4) . . ?
C20C C19C C45C 119.6(4) . . ?
C18C C19C C45C 120.4(4) . . ?
C19C C20C C21C 122.5(5) . . ?
C19C C20C H20C 118.7 . . ?
C21C C20C H20C 118.7 . . ?
C20C C21C C22C 116.4(5) . . ?
C20C C21C C23C 123.4(5) . . ?
C22C C21C C23C 120.2(4) . . ?
C17C C22C C21C 123.0(4) . . ?
C17C C22C H22C 118.5 . . ?
C21C C22C H22C 118.5 . . ?
C25C C23C C24C 109.2(5) . . ?
C25C C23C C21C 108.1(5) . . ?
C24C C23C C21C 111.5(4) . . ?
C25C C23C C26C 109.5(5) . . ?
C24C C23C C26C 108.3(5) . . ?
C21C C23C C26C 110.2(5) . . ?
C23C C24C H24M 109.5 . . ?
C23C C24C H24N 109.5 . . ?
H24M C24C H24N 109.5 . . ?
C23C C24C H24O 109.5 . . ?
H24M C24C H24O 109.5 . . ?
H24N C24C H24O 109.5 . . ?
C23C C25C H25M 109.5 . . ?
C23C C25C H25N 109.5 . . ?
H25M C25C H25N 109.5 . . ?
C23C C25C H25O 109.5 . . ?
H25M C25C H25O 109.5 . . ?
H25N C25C H25O 109.5 . . ?
C23C C26C H26M 109.5 . . ?
C23C C26C H26N 109.5 . . ?
H26M C26C H26N 109.5 . . ?
C23C C26C H26O 109.5 . . ?
H26M C26C H26O 109.5 . . ?
H26N C26C H26O 109.5 . . ?
C30C C27C C29C 109.5(6) . . ?
C30C C27C C4C 109.3(6) . . ?
C29C C27C C4C 109.7(5) . . ?
C30C C27C C28C 109.3(6) . . ?
C29C C27C C28C 107.6(6) . . ?
C4C C27C C28C 111.4(5) . . ?
C27C C28C H28M 109.5 . . ?
C27C C28C H28N 109.5 . . ?
H28M C28C H28N 109.5 . . ?
C27C C28C H28O 109.5 . . ?
H28M C28C H28O 109.5 . . ?
H28N C28C H28O 109.5 . . ?
C27C C29C H29M 109.5 . . ?
C27C C29C H29N 109.5 . . ?
H29M C29C H29N 109.5 . . ?
C27C C29C H29O 109.5 . . ?
H29M C29C H29O 109.5 . . ?
H29N C29C H29O 109.5 . . ?
C27C C30C H30M 109.5 . . ?
C27C C30C H30N 109.5 . . ?
H30M C30C H30N 109.5 . . ?
C27C C30C H30O 109.5 . . ?
H30M C30C H30O 109.5 . . ?
H30N C30C H30O 109.5 . . ?
C36C C31C C32C 119.6(6) . . ?
C36C C31C S3C 119.4(4) . . ?
C32C C31C S3C 120.9(5) . . ?
C31C C32C C33C 119.3(6) . . ?
C31C C32C H32C 120.4 . . ?
C33C C32C H32C 120.4 . . ?
C34C C33C C32C 121.7(6) . . ?
C34C C33C H33C 119.2 . . ?
C32C C33C H33C 119.2 . . ?
C33C C34C C35C 118.1(6) . . ?
C33C C34C C37C 121.5(6) . . ?
C35C C34C C37C 120.4(7) . . ?
C34C C35C C36C 120.6(7) . . ?
C34C C35C H35C 119.7 . . ?
C36C C35C H35C 119.7 . . ?
C31C C36C C35C 120.7(6) . . ?
C31C C36C H36C 119.7 . . ?
C35C C36C H36C 119.7 . . ?
C34C C37C H37J 109.5 . . ?
C34C C37C H37K 109.5 . . ?
H37J C37C H37K 109.5 . . ?
C34C C37C H37L 109.5 . . ?
H37J C37C H37L 109.5 . . ?
H37K C37C H37L 109.5 . . ?
C39C C38C C43C 120.8(5) . . ?
C39C C38C S4C 119.1(4) . . ?
C43C C38C S4C 120.1(4) . . ?
C38C C39C C40C 119.3(5) . . ?
C38C C39C H39C 120.3 . . ?
C40C C39C H39C 120.3 . . ?
C39C C40C C41C 120.9(5) . . ?
C39C C40C H40C 119.5 . . ?
C41C C40C H40C 119.5 . . ?
C42C C41C C40C 118.8(5) . . ?
C42C C41C C44C 121.3(5) . . ?
C40C C41C C44C 119.9(5) . . ?
C41C C42C C43C 121.4(5) . . ?
C41C C42C H42C 119.3 . . ?
C43C C42C H42C 119.3 . . ?
C38C C43C C42C 118.7(5) . . ?
C38C C43C H43C 120.6 . . ?
C42C C43C H43C 120.6 . . ?
C41C C44C H44J 109.5 . . ?
C41C C44C H44K 109.5 . . ?
H44J C44C H44K 109.5 . . ?
C41C C44C H44L 109.5 . . ?
H44J C44C H44L 109.5 . . ?
H44K C44C H44L 109.5 . . ?
N46 C45C C19C 114.5(4) . . ?
N46 C45C H45E 108.6 . . ?
C19C C45C H45E 108.6 . . ?
N46 C45C H45F 108.6 . . ?
C19C C45C H45F 108.6 . . ?
H45E C45C H45F 107.6 . . ?
N100 C100 C101 177.1(11) . . ?
C100 C101 H10I 109.5 . . ?
C100 C101 H10J 109.5 . . ?
H10I C101 H10J 109.5 . . ?
C100 C101 H10K 109.5 . . ?
H10I C101 H10K 109.5 . . ?
H10J C101 H10K 109.5 . . ?
N500 C500 C501 179.3(12) . . ?
C500 C501 H50A 109.5 . . ?
C500 C501 H50B 109.5 . . ?
H50A C501 H50B 109.5 . . ?
C500 C501 H50C 109.5 . . ?
H50A C501 H50C 109.5 . . ?
H50B C501 H50C 109.5 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
C23A C24E H24D 109.5 . . ?
C23A C24E H24E 109.5 . . ?
H24D C24E H24E 109.5 . . ?
C23A C24E H24F 109.5 . . ?
H24D C24E H24F 109.5 . . ?
H24E C24E H24F 109.5 . . ?
C23A C25E H25D 109.5 . . ?
C23A C25E H25E 109.5 . . ?
H25D C25E H25E 109.5 . . ?
C23A C25E H25F 109.5 . . ?
H25D C25E H25F 109.5 . . ?
H25E C25E H25F 109.5 . . ?
C23A C26E H26D 109.5 . . ?
C23A C26E H26E 109.5 . . ?
H26D C26E H26E 109.5 . . ?
C23A C26E H26F 109.5 . . ?
H26D C26E H26F 109.5 . . ?
H26E C26E H26F 109.5 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
C27A C28E H28D 109.5 . . ?
C27A C28E H28E 109.5 . . ?
H28D C28E H28E 109.5 . . ?
C27A C28E H28F 109.5 . . ?
H28D C28E H28F 109.5 . . ?
H28E C28E H28F 109.5 . . ?
C27A C29E H29D 109.5 . . ?
C27A C29E H29E 109.5 . . ?
H29D C29E H29E 109.5 . . ?
C27A C29E H29F 109.5 . . ?
H29D C29E H29F 109.5 . . ?
H29E C29E H29F 109.5 . . ?
C27A C30E H30D 109.5 . . ?
C27A C30E H30E 109.5 . . ?
H30D C30E H30E 109.5 . . ?
C27A C30E H30F 109.5 . . ?
H30D C30E H30F 109.5 . . ?
H30E C30E H30F 109.5 . . ?
C7B S1B C8B 99.5(2) . . ?
C18B S2B C9B 108.4(4) . . ?
O4B S4B O3B 119.8(4) . . ?
O4B S4B N15B 106.4(3) . . ?
O3B S4B N15B 106.6(3) . . ?
O4B S4B C38B 108.4(4) . . ?
O3B S4B C38B 108.2(4) . . ?
N15B S4B C38B 106.7(3) . . ?
O1B S3B O2B 121.1(3) . . ?
O1B S3B N11B 107.2(3) . . ?
O2B S3B N11B 106.3(3) . . ?
O1B S3B C31B 106.9(3) . . ?
O2B S3B C31B 107.0(3) . . ?
N11B S3B C31B 107.7(3) . . ?
C12B N11B C10B 117.2(5) . . ?
C12B N11B S3B 120.3(4) . . ?
C10B N11B S3B 119.1(5) . . ?
C14B N15B C16B 114.8(5) . . ?
C14B N15B S4B 116.1(4) . . ?
C16B N15B S4B 115.4(4) . . ?
C3B C2B C7B 119.0(5) . . ?
C3B C2B C1B 119.9(4) . . ?
C7B C2B C1B 121.0(4) . . ?
C2B C3B C4B 122.4(5) . . ?
C2B C3B H3B 118.8 . . ?
C4B C3B H3B 118.8 . . ?
C5B C4B C3B 117.3(5) . . ?
C5B C4B C27B 122.3(5) . . ?
C3B C4B C27B 120.3(5) . . ?
C4B C5B C6B 123.3(5) . . ?
C4B C5B H5B 118.3 . . ?
C6B C5B H5B 118.3 . . ?
C5B C6B C7B 117.5(5) . . ?
C5B C6B C10B 117.9(5) . . ?
C7B C6B C10B 123.8(5) . . ?
C6B C7B C2B 120.5(5) . . ?
C6B C7B S1B 120.6(4) . . ?
C2B C7B S1B 118.9(4) . . ?
C9B C8B S1B 111.3(4) . . ?
C9B C8B H8B1 109.4 . . ?
S1B C8B H8B1 109.4 . . ?
C9B C8B H8B2 109.4 . . ?
S1B C8B H8B2 109.4 . . ?
H8B1 C8B H8B2 108.0 . . ?
C8B C9B S2B 108.3(4) . . ?
C8B C9B H9B1 110.0 . . ?
S2B C9B H9B1 110.0 . . ?
C8B C9B H9B2 110.0 . . ?
S2B C9B H9B2 110.0 . . ?
H9B1 C9B H9B2 108.4 . . ?
N11B C10B C6B 112.3(5) . . ?
N11B C10B H10C 109.1 . . ?
C6B C10B H10C 109.1 . . ?
N11B C10B H10D 109.1 . . ?
C6B C10B H10D 109.1 . . ?
H10C C10B H10D 107.9 . . ?
N11B C12B C13B 116.6(5) . . ?
N11B C12B H12C 108.1 . . ?
C13B C12B H12C 108.1 . . ?
N11B C12B H12D 108.1 . . ?
C13B C12B H12D 108.1 . . ?
H12C C12B H12D 107.3 . . ?
C14B C13B C12B 113.7(6) . . ?
C14B C13B H13C 108.8 . . ?
C12B C13B H13C 108.8 . . ?
C14B C13B H13D 108.8 . . ?
C12B C13B H13D 108.8 . . ?
H13C C13B H13D 107.7 . . ?
N15B C14B C13B 113.8(5) . . ?
N15B C14B H14C 108.8 . . ?
C13B C14B H14C 108.8 . . ?
N15B C14B H14D 108.8 . . ?
C13B C14B H14D 108.8 . . ?
H14C C14B H14D 107.7 . . ?
N15B C16B C17B 111.1(5) . . ?
N15B C16B H16C 109.4 . . ?
C17B C16B H16C 109.4 . . ?
N15B C16B H16D 109.4 . . ?
C17B C16B H16D 109.4 . . ?
H16C C16B H16D 108.0 . . ?
C18B C17B C22B 120.0 . . ?
C18B C17B C16B 122.7(5) . . ?
C22B C17B C16B 117.1(5) . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B S2B 117.5(5) . . ?
C17B C18B S2B 120.7(5) . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B C45B 117.7(7) . . ?
C18B C19B C45B 122.2(7) . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B C23B 122.4(7) . . ?
C22B C21B C23B 117.5(7) . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C17B C22B H22B 120.0 . . ?
C25B C23B C24B 110.5(7) . . ?
C25B C23B C26B 106.3(11) . . ?
C24B C23B C26B 110.8(9) . . ?
C25B C23B C21B 109.9(7) . . ?
C24B C23B C21B 109.0(8) . . ?
C26B C23B C21B 110.3(9) . . ?
C28B C27B C30B 110.7(5) . . ?
C28B C27B C4B 108.7(5) . . ?
C30B C27B C4B 112.3(5) . . ?
C28B C27B C29B 109.9(5) . . ?
C30B C27B C29B 106.2(6) . . ?
C4B C27B C29B 108.9(5) . . ?
C32B C31B C36B 120.3(6) . . ?
C32B C31B S3B 120.1(5) . . ?
C36B C31B S3B 119.5(5) . . ?
C33B C32B C31B 119.6(6) . . ?
C33B C32B H32B 120.2 . . ?
C31B C32B H32B 120.2 . . ?
C32B C33B C34B 121.5(7) . . ?
C32B C33B H33B 119.3 . . ?
C34B C33B H33B 119.3 . . ?
C35B C34B C33B 117.9(6) . . ?
C35B C34B C37B 122.0(8) . . ?
C33B C34B C37B 120.0(8) . . ?
C34B C35B C36B 121.7(7) . . ?
C34B C35B H35B 119.2 . . ?
C36B C35B H35B 119.2 . . ?
C35B C36B C31B 119.0(6) . . ?
C35B C36B H36B 120.5 . . ?
C31B C36B H36B 120.5 . . ?
C43B C38B C39B 120.8(8) . . ?
C43B C38B S4B 120.4(7) . . ?
C39B C38B S4B 118.7(6) . . ?
C40B C39B C38B 117.0(9) . . ?
C40B C39B H39B 121.5 . . ?
C38B C39B H39B 121.5 . . ?
C41B C40B C39B 122.8(10) . . ?
C41B C40B H40B 118.6 . . ?
C39B C40B H40B 118.6 . . ?
C40B C41B C42B 119.0(9) . . ?
C40B C41B C44B 119.5(11) . . ?
C42B C41B C44B 121.4(11) . . ?
C43B C42B C41B 120.0(9) . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C38B C43B C42B 120.3(9) . . ?
C38B C43B H43B 119.8 . . ?
C42B C43B H43B 119.8 . . ?
N110 C110 C111 176.8(15) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
N900 C900 C901 178.8(11) . . ?
N650 C650 C651 178(4) . . ?
C650 C651 H65A 109.5 . . ?
C650 C651 H65B 109.5 . . ?
H65A C651 H65B 109.5 . . ?
C650 C651 H65C 109.5 . . ?
H65A C651 H65C 109.5 . . ?
H65B C651 H65C 109.5 . . ?
N630 C630 C631 178(2) . . ?
C630 C631 H63A 109.5 . . ?
C630 C631 H63B 109.5 . . ?
H63A C631 H63B 109.5 . . ?
C630 C631 H63C 109.5 . . ?
H63A C631 H63C 109.5 . . ?
H63B C631 H63C 109.5 . . ?
N600 C600 C601 175.4(12) . . ?
C600 C601 H60A 109.5 . . ?
C600 C601 H60B 109.5 . . ?
H60A C601 H60B 109.5 . . ?
C600 C601 H60C 109.5 . . ?
H60A C601 H60C 109.5 . . ?
H60B C601 H60C 109.5 . . ?
O2D S3D O1D 121.6(15) . . ?
O2D S3D N11D 110.7(12) . . ?
O1D S3D N11D 100.6(11) . . ?
O2D S3D C31D 107.7(10) . . ?
O1D S3D C31D 106.2(12) . . ?
N11D S3D C31D 109.5(11) . . ?
O3D S4D O4D 117.4(16) . . ?
O3D S4D N15D 107.3(12) . . ?
O4D S4D N15D 104.8(14) . . ?
O3D S4D C38D 108.9(12) . . ?
O4D S4D C38D 110.1(14) . . ?
N15D S4D C38D 107.9(12) . . ?
C10D N11D C12D 118.1(9) . . ?
C10D N11D S3D 126.2(18) . . ?
C12D N11D S3D 110.0(12) . . ?
C14D N15D C16D 117.5(11) . . ?
C14D N15D S4D 119.4(17) . . ?
C16D N15D S4D 111.5(15) . . ?
N11D C10D H10E 108.4 . . ?
N11D C10D H10F 108.4 . . ?
H10E C10D H10F 107.5 . . ?
N11D C12D C13D 116.8(10) . . ?
N11D C12D H12E 108.1 . . ?
C13D C12D H12E 108.1 . . ?
N11D C12D H12F 108.1 . . ?
C13D C12D H12F 108.1 . . ?
H12E C12D H12F 107.3 . . ?
C12D C13D C14D 113.4(10) . . ?
C12D C13D H13E 108.9 . . ?
C14D C13D H13E 108.9 . . ?
C12D C13D H13F 108.9 . . ?
C14D C13D H13F 108.9 . . ?
H13E C13D H13F 107.7 . . ?
N15D C14D C13D 116.0(10) . . ?
N15D C14D H14E 108.3 . . ?
C13D C14D H14E 108.3 . . ?
N15D C14D H14F 108.3 . . ?
C13D C14D H14F 108.3 . . ?
H14E C14D H14F 107.4 . . ?
N15D C16D C17D 111(2) . . ?
N15D C16D H16E 109.4 . . ?
C17D C16D H16E 109.4 . . ?
N15D C16D H16F 109.4 . . ?
C17D C16D H16F 109.4 . . ?
H16E C16D H16F 108.0 . . ?
C18D C17D C22D 120.0 . . ?
C18D C17D C16D 123(2) . . ?
C22D C17D C16D 116(2) . . ?
C17D C18D C19D 120.0 . . ?
C18D C19D C20D 120.0 . . ?
C18D C19D C45B 121(3) . . ?
C20D C19D C45B 119(3) . . ?
C21D C20D C19D 120.0 . . ?
C21D C20D H20D 120.0 . . ?
C19D C20D H20D 120.0 . . ?
C22D C21D C20D 120.0 . . ?
C22D C21D C23D 118(3) . . ?
C20D C21D C23D 122(3) . . ?
C21D C22D C17D 120.0 . . ?
C21D C22D H22D 120.0 . . ?
C17D C22D H22D 120.0 . . ?
C21D C23D C24D 110(3) . . ?
C21D C23D C25D 110(3) . . ?
C24D C23D C25D 110(3) . . ?
C21D C23D C26D 116(4) . . ?
C24D C23D C26D 93(3) . . ?
C25D C23D C26D 116(4) . . ?
C23D C24D H24G 109.5 . . ?
C23D C24D H24H 109.5 . . ?
H24G C24D H24H 109.5 . . ?
C23D C24D H24I 109.5 . . ?
H24G C24D H24I 109.5 . . ?
H24H C24D H24I 109.5 . . ?
C23D C25D H25G 109.5 . . ?
C23D C25D H25H 109.5 . . ?
H25G C25D H25H 109.5 . . ?
C23D C25D H25I 109.5 . . ?
H25G C25D H25I 109.5 . . ?
H25H C25D H25I 109.5 . . ?
C23D C26D H26G 109.5 . . ?
C23D C26D H26H 109.5 . . ?
H26G C26D H26H 109.5 . . ?
C23D C26D H26I 109.5 . . ?
H26G C26D H26I 109.5 . . ?
H26H C26D H26I 109.5 . . ?
C32D C31D C36D 120.0 . . ?
C32D C31D S3D 119.1(5) . . ?
C36D C31D S3D 120.8(5) . . ?
C31D C32D C33D 120.0 . . ?
C31D C32D H32D 120.0 . . ?
C33D C32D H32D 120.0 . . ?
C32D C33D C34D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
C35D C34D C33D 120.0 . . ?
C35D C34D C37D 120.0(6) . . ?
C33D C34D C37D 120.0(6) . . ?
C36D C35D C34D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C35D C36D C31D 120.0 . . ?
C35D C36D H36D 120.0 . . ?
C31D C36D H36D 120.0 . . ?
C34D C37D H37G 109.5 . . ?
C34D C37D H37H 109.5 . . ?
H37G C37D H37H 109.5 . . ?
C34D C37D H37I 109.5 . . ?
H37G C37D H37I 109.5 . . ?
H37H C37D H37I 109.5 . . ?
C39D C38D C43D 120.0 . . ?
C39D C38D S4D 120.7(11) . . ?
C43D C38D S4D 119.3(11) . . ?
C40D C39D C38D 120.0 . . ?
C40D C39D H39D 120.0 . . ?
C38D C39D H39D 120.0 . . ?
C39D C40D C41D 120.0 . . ?
C39D C40D H40D 120.0 . . ?
C41D C40D H40D 120.0 . . ?
C42D C41D C40D 120.0 . . ?
C42D C41D C44D 122.0 . . ?
C40D C41D C44D 118.0 . . ?
C43D C42D C41D 120.0 . . ?
C43D C42D H42D 120.0 . . ?
C41D C42D H42D 120.0 . . ?
C42D C43D C38D 120.0 . . ?
C42D C43D H43D 120.0 . . ?
C38D C43D H43D 120.0 . . ?
C41D C44D H44G 109.5 . . ?
C41D C44D H44H 109.5 . . ?
H44G C44D H44H 109.5 . . ?
C41D C44D H44I 109.5 . . ?
H44G C44D H44I 109.5 . . ?
H44H C44D H44I 109.5 . . ?
N210 C210 C211 174(4) . . ?
N610 C610 C611 172(3) . . ?
C610 C611 H61A 109.5 . . ?
C610 C611 H61B 109.5 . . ?
H61A C611 H61B 109.5 . . ?
C610 C611 H61C 109.5 . . ?
H61A C611 H61C 109.5 . . ?
H61B C611 H61C 109.5 . . ?
C9C1 C8C1 S1C 112.7(4) . . ?
C9C1 C8C1 H8C1 109.1 . . ?
S1C C8C1 H8C1 109.1 . . ?
C9C1 C8C1 H8C2 109.1 . . ?
S1C C8C1 H8C2 109.1 . . ?
H8C1 C8C1 H8C2 107.8 . . ?
C8C1 C9C1 S2C 113.7(4) . . ?
C8C1 C9C1 H9C1 108.8 . . ?
S2C C9C1 H9C1 108.8 . . ?
C8C1 C9C1 H9C2 108.8 . . ?
S2C C9C1 H9C2 108.8 . . ?
H9C1 C9C1 H9C2 107.7 . . ?
C9C2 C8C2 S1C 114.4(8) . . ?
C9C2 C8C2 H8C3 108.7 . . ?
S1C C8C2 H8C3 108.7 . . ?
C9C2 C8C2 H8C4 108.7 . . ?
S1C C8C2 H8C4 108.7 . . ?
H8C3 C8C2 H8C4 107.6 . . ?
C8C2 C9C2 S2C 113.5(8) . . ?
C8C2 C9C2 H9C3 108.9 . . ?
S2C C9C2 H9C3 108.9 . . ?
C8C2 C9C2 H9C4 108.9 . . ?
S2C C9C2 H9C4 108.9 . . ?
H9C3 C9C2 H9C4 107.7 . . ?
N300 C300 C301 178.8(14) . . ?
C300 C301 H30P 109.5 . . ?
C300 C301 H30Q 109.5 . . ?
H30P C301 H30Q 109.5 . . ?
C300 C301 H30R 109.5 . . ?
H30P C301 H30R 109.5 . . ?
H30Q C301 H30R 109.5 . . ?
N400 C400 C401 178(2) . . ?
C400 C401 H40E 109.5 . . ?
C400 C401 H40F 109.5 . . ?
H40E C401 H40F 109.5 . . ?
C400 C401 H40G 109.5 . . ?
H40E C401 H40G 109.5 . . ?
H40F C401 H40G 109.5 . . ?
N310 C310 C311 172(4) . . ?
C310 C311 H31A 109.5 . . ?
C310 C311 H31B 109.5 . . ?
H31A C311 H31B 109.5 . . ?
C310 C311 H31C 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
N410 C410 C411 172(5) . . ?
C410 C411 H41A 109.5 . . ?
C410 C411 H41B 109.5 . . ?
H41A C411 H41B 109.5 . . ?
C410 C411 H41C 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
N700 C700 C701 167(2) . . ?
C700 C701 H70A 109.5 . . ?
C700 C701 H70B 109.5 . . ?
H70A C701 H70B 109.5 . . ?
C700 C701 H70C 109.5 . . ?
H70A C701 H70C 109.5 . . ?
H70B C701 H70C 109.5 . . ?
N800 C800 C801 170.7(16) . . ?
C800 C801 H80A 109.5 . . ?
C800 C801 H80B 109.5 . . ?
H80A C801 H80B 109.5 . . ?
C800 C801 H80C 109.5 . . ?
H80A C801 H80C 109.5 . . ?
H80B C801 H80C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1A 1.477(6) . ?
N1 C1C 1.482(6) . ?
N1 C1B 1.486(7) . ?
N46 C45C 1.477(6) . ?
N46 C45B 1.478(6) . ?
N46 C45A 1.481(6) . ?
S1A C7A 1.779(6) . ?
S1A C8A 1.824(5) . ?
S2A C18A 1.807(5) . ?
S2A C9A 1.827(5) . ?
S3A O2A 1.434(5) . ?
S3A O1A 1.441(5) . ?
S3A N11A 1.625(5) . ?
S3A C31A 1.745(7) . ?
S4A O4A 1.435(4) . ?
S4A O3A 1.437(4) . ?
S4A N15A 1.630(4) . ?
S4A C38A 1.761(6) . ?
N11A C10A 1.468(7) . ?
N11A C12A 1.471(7) . ?
N15A C14A 1.472(6) . ?
N15A C16A 1.477(7) . ?
C1A C2A 1.506(8) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.381(8) . ?
C2A C7A 1.422(7) . ?
C3A C4A 1.387(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.393(9) . ?
C4A C27A 1.546(8) . ?
C5A C6A 1.390(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.398(8) . ?
C6A C10A 1.522(8) . ?
C8A C9A 1.522(7) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C12A C13A 1.527(8) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.529(8) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C16A C17A 1.520(7) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.396(7) . ?
C17A C22A 1.399(7) . ?
C18A C19A 1.400(7) . ?
C19A C20A 1.400(7) . ?
C19A C45A 1.521(7) . ?
C20A C21A 1.393(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.383(7) . ?
C21A C23A 1.531(6) . ?
C22A H22A 0.9500 . ?
C23A C26E 1.487(8) . ?
C23A C25A 1.492(6) . ?
C23A C26A 1.536(6) . ?
C23A C24E 1.539(8) . ?
C23A C24A 1.567(6) . ?
C23A C25E 1.569(8) . ?
C27A C29A 1.516(6) . ?
C27A C30E 1.527(10) . ?
C27A C28A 1.530(6) . ?
C27A C29E 1.538(10) . ?
C27A C28E 1.544(10) . ?
C27A C30A 1.557(6) . ?
C31A C36A 1.370(9) . ?
C31A C32A 1.402(9) . ?
C32A C33A 1.349(10) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.410(10) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.384(10) . ?
C34A C37A 1.512(11) . ?
C35A C36A 1.382(11) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A C43A 1.379(8) . ?
C38A C39A 1.390(8) . ?
C39A C40A 1.384(9) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.369(11) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.392(11) . ?
C41A C44A 1.513(10) . ?
C42A C43A 1.407(10) . ?
C42A H42A 0.9500 . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C1B C2B 1.512(5) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C45B C19D 1.53(3) . ?
C45B C19B 1.531(7) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
S1C C7C 1.803(5) . ?
S1C C8C2 1.816(10) . ?
S1C C8C1 1.856(4) . ?
S2C C18C 1.798(5) . ?
S2C C9C1 1.810(4) . ?
S2C C9C2 1.833(5) . ?
S3C O2C 1.434(4) . ?
S3C O1C 1.441(4) . ?
S3C N11C 1.625(4) . ?
S3C C31C 1.760(6) . ?
S4C O3C 1.433(4) . ?
S4C O4C 1.442(4) . ?
S4C N15C 1.642(4) . ?
S4C C38C 1.757(5) . ?
N11C C12C 1.476(7) . ?
N11C C10C 1.479(6) . ?
N15C C14C 1.488(7) . ?
N15C C16C 1.496(7) . ?
C1C C2C 1.527(7) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C C3C 1.385(7) . ?
C2C C7C 1.393(7) . ?
C3C C4C 1.405(8) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.383(7) . ?
C4C C27C 1.529(8) . ?
C5C C6C 1.400(7) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.393(7) . ?
C6C C10C 1.523(7) . ?
C10C H10G 0.9900 . ?
C10C H10H 0.9900 . ?
C12C C13C 1.519(7) . ?
C12C H12G 0.9900 . ?
C12C H12H 0.9900 . ?
C13C C14C 1.522(7) . ?
C13C H13G 0.9900 . ?
C13C H13H 0.9900 . ?
C14C H14G 0.9900 . ?
C14C H14H 0.9900 . ?
C16C C17C 1.515(7) . ?
C16C H16G 0.9900 . ?
C16C H16H 0.9900 . ?
C17C C22C 1.386(7) . ?
C17C C18C 1.414(7) . ?
C18C C19C 1.391(7) . ?
C19C C20C 1.385(7) . ?
C19C C45C 1.517(6) . ?
C20C C21C 1.390(7) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.399(7) . ?
C21C C23C 1.534(7) . ?
C22C H22C 0.9500 . ?
C23C C25C 1.529(8) . ?
C23C C24C 1.530(8) . ?
C23C C26C 1.537(8) . ?
C24C H24M 0.9800 . ?
C24C H24N 0.9800 . ?
C24C H24O 0.9800 . ?
C25C H25M 0.9800 . ?
C25C H25N 0.9800 . ?
C25C H25O 0.9800 . ?
C26C H26M 0.9800 . ?
C26C H26N 0.9800 . ?
C26C H26O 0.9800 . ?
C27C C30C 1.516(10) . ?
C27C C29C 1.526(10) . ?
C27C C28C 1.544(9) . ?
C28C H28M 0.9800 . ?
C28C H28N 0.9800 . ?
C28C H28O 0.9800 . ?
C29C H29M 0.9800 . ?
C29C H29N 0.9800 . ?
C29C H29O 0.9800 . ?
C30C H30M 0.9800 . ?
C30C H30N 0.9800 . ?
C30C H30O 0.9800 . ?
C31C C36C 1.373(9) . ?
C31C C32C 1.387(8) . ?
C32C C33C 1.395(9) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.382(10) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.386(9) . ?
C34C C37C 1.513(9) . ?
C35C C36C 1.392(9) . ?
C35C H35C 0.9500 . ?
C36C H36C 0.9500 . ?
C37C H37J 0.9800 . ?
C37C H37K 0.9800 . ?
C37C H37L 0.9800 . ?
C38C C39C 1.383(8) . ?
C38C C43C 1.392(7) . ?
C39C C40C 1.391(7) . ?
C39C H39C 0.9500 . ?
C40C C41C 1.393(7) . ?
C40C H40C 0.9500 . ?
C41C C42C 1.378(8) . ?
C41C C44C 1.504(7) . ?
C42C C43C 1.396(7) . ?
C42C H42C 0.9500 . ?
C43C H43C 0.9500 . ?
C44C H44J 0.9800 . ?
C44C H44K 0.9800 . ?
C44C H44L 0.9800 . ?
C45C H45E 0.9900 . ?
C45C H45F 0.9900 . ?
N100 C100 1.143(6) . ?
C100 C101 1.451(7) . ?
C101 H10I 0.9800 . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
N500 C500 1.146(12) . ?
C500 C501 1.461(14) . ?
C501 H50A 0.9800 . ?
C501 H50B 0.9800 . ?
C501 H50C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C24E H24D 0.9800 . ?
C24E H24E 0.9800 . ?
C24E H24F 0.9800 . ?
C25E H25D 0.9800 . ?
C25E H25E 0.9800 . ?
C25E H25F 0.9800 . ?
C26E H26D 0.9800 . ?
C26E H26E 0.9800 . ?
C26E H26F 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C28E H28D 0.9800 . ?
C28E H28E 0.9800 . ?
C28E H28F 0.9800 . ?
C29E H29D 0.9800 . ?
C29E H29E 0.9800 . ?
C29E H29F 0.9800 . ?
C30E H30D 0.9800 . ?
C30E H30E 0.9800 . ?
C30E H30F 0.9800 . ?
S1B C7B 1.782(5) . ?
S1B C8B 1.820(5) . ?
S2B C18B 1.815(7) . ?
S2B C9B 1.817(5) . ?
S4B O4B 1.430(6) . ?
S4B O3B 1.437(6) . ?
S4B N15B 1.652(5) . ?
S4B C38B 1.760(7) . ?
S3B O1B 1.416(6) . ?
S3B O2B 1.438(5) . ?
S3B N11B 1.620(5) . ?
S3B C31B 1.771(6) . ?
N11B C12B 1.458(7) . ?
N11B C10B 1.468(6) . ?
N15B C14B 1.487(6) . ?
N15B C16B 1.488(7) . ?
C2B C3B 1.381(7) . ?
C2B C7B 1.411(7) . ?
C3B C4B 1.401(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.379(8) . ?
C4B C27B 1.533(7) . ?
C5B C6B 1.406(7) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.410(7) . ?
C6B C10B 1.513(9) . ?
C8B C9B 1.512(7) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C12B C13B 1.511(9) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.505(9) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C16B C17B 1.525(9) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C18B C19B 1.3900 . ?
C19B C20B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.3900 . ?
C21B C23B 1.553(6) . ?
C22B H22B 0.9500 . ?
C23B C25B 1.544(8) . ?
C23B C24B 1.545(8) . ?
C23B C26B 1.547(8) . ?
C24B H24J 0.9800 . ?
C24B H24K 0.9800 . ?
C24B H24L 0.9800 . ?
C25B H25J 0.9800 . ?
C25B H25K 0.9800 . ?
C25B H25L 0.9800 . ?
C26B H26J 0.9800 . ?
C26B H26K 0.9800 . ?
C26B H26L 0.9800 . ?
C27B C28B 1.517(9) . ?
C27B C30B 1.530(8) . ?
C27B C29B 1.550(9) . ?
C28B H28J 0.9800 . ?
C28B H28K 0.9800 . ?
C28B H28L 0.9800 . ?
C29B H29J 0.9800 . ?
C29B H29K 0.9800 . ?
C29B H29L 0.9800 . ?
C30B H30J 0.9800 . ?
C30B H30K 0.9800 . ?
C30B H30L 0.9800 . ?
C31B C32B 1.374(9) . ?
C31B C36B 1.398(9) . ?
C32B C33B 1.366(10) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.410(10) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.366(10) . ?
C34B C37B 1.501(10) . ?
C35B C36B 1.386(9) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B C43B 1.377(11) . ?
C38B C39B 1.398(12) . ?
C39B C40B 1.398(11) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.362(15) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.386(15) . ?
C41B C44B 1.523(13) . ?
C42B C43B 1.384(12) . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
N110 C110 1.166(7) . ?
C110 C111 1.442(7) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
N900 C900 1.158(7) . ?
C900 C901 1.453(7) . ?
C901 H90A 0.9800 . ?
C901 H90B 0.9800 . ?
C901 H90C 0.9800 . ?
N650 C650 1.1601(10) . ?
C650 C651 1.4502(9) . ?
C651 H65A 0.9800 . ?
C651 H65B 0.9800 . ?
C651 H65C 0.9800 . ?
N630 C630 1.1602(5) . ?
C630 C631 1.4501(5) . ?
C631 H63A 0.9800 . ?
C631 H63B 0.9800 . ?
C631 H63C 0.9800 . ?
N600 C600 1.156(7) . ?
C600 C601 1.453(7) . ?
C601 H60A 0.9800 . ?
C601 H60B 0.9800 . ?
C601 H60C 0.9800 . ?
S3D O2D 1.46(2) . ?
S3D O1D 1.49(3) . ?
S3D N11D 1.717(18) . ?
S3D C31D 1.746(8) . ?
S4D O3D 1.429(9) . ?
S4D O4D 1.442(10) . ?
S4D N15D 1.68(2) . ?
S4D C38D 1.786(17) . ?
N11D C10D 1.471(10) . ?
N11D C12D 1.482(10) . ?
N15D C14D 1.480(10) . ?
N15D C16D 1.481(10) . ?
C10D H10E 0.9900 . ?
C10D H10F 0.9900 . ?
C12D C13D 1.525(10) . ?
C12D H12E 0.9900 . ?
C12D H12F 0.9900 . ?
C13D C14D 1.534(10) . ?
C13D H13E 0.9900 . ?
C13D H13F 0.9900 . ?
C14D H14E 0.9900 . ?
C14D H14F 0.9900 . ?
C16D C17D 1.52(4) . ?
C16D H16E 0.9900 . ?
C16D H16F 0.9900 . ?
C17D C18D 1.3900 . ?
C17D C22D 1.3900 . ?
C18D C19D 1.3900 . ?
C19D C20D 1.3900 . ?
C20D C21D 1.3900 . ?
C20D H20D 0.9500 . ?
C21D C22D 1.3900 . ?
C21D C23D 1.535(10) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.547(10) . ?
C23D C25D 1.550(10) . ?
C23D C26D 1.550(10) . ?
C24D H24G 0.9800 . ?
C24D H24H 0.9800 . ?
C24D H24I 0.9800 . ?
C25D H25G 0.9800 . ?
C25D H25H 0.9800 . ?
C25D H25I 0.9800 . ?
C26D H26G 0.9800 . ?
C26D H26H 0.9800 . ?
C26D H26I 0.9800 . ?
C31D C32D 1.3900 . ?
C31D C36D 1.3900 . ?
C32D C33D 1.3900 . ?
C32D H32D 0.9500 . ?
C33D C34D 1.3900 . ?
C33D H33D 0.9500 . ?
C34D C35D 1.3900 . ?
C34D C37D 1.508(8) . ?
C35D C36D 1.3900 . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?
C37D H37G 0.9800 . ?
C37D H37H 0.9800 . ?
C37D H37I 0.9800 . ?
C38D C39D 1.3900 . ?
C38D C43D 1.3900 . ?
C39D C40D 1.3900 . ?
C39D H39D 0.9500 . ?
C40D C41D 1.3900 . ?
C40D H40D 0.9500 . ?
C41D C42D 1.3900 . ?
C41D C44D 1.5855 . ?
C42D C43D 1.3900 . ?
C42D H42D 0.9500 . ?
C43D H43D 0.9500 . ?
C44D H44G 0.9800 . ?
C44D H44H 0.9800 . ?
C44D H44I 0.9800 . ?
N210 C210 1.162(4) . ?
C210 C211 1.452(4) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
N610 C610 1.163(4) . ?
C610 C611 1.452(4) . ?
C611 H61A 0.9800 . ?
C611 H61B 0.9800 . ?
C611 H61C 0.9800 . ?
C8C1 C9C1 1.497(5) . ?
C8C1 H8C1 0.9900 . ?
C8C1 H8C2 0.9900 . ?
C9C1 H9C1 0.9900 . ?
C9C1 H9C2 0.9900 . ?
C8C2 C9C2 1.520(9) . ?
C8C2 H8C3 0.9900 . ?
C8C2 H8C4 0.9900 . ?
C9C2 H9C3 0.9900 . ?
C9C2 H9C4 0.9900 . ?
N300 C300 1.149(14) . ?
C300 C301 1.442(15) . ?
C301 H30P 0.9800 . ?
C301 H30Q 0.9800 . ?
C301 H30R 0.9800 . ?
N400 C400 1.160(8) . ?
C400 C401 1.449(8) . ?
C401 H40E 0.9800 . ?
C401 H40F 0.9800 . ?
C401 H40G 0.9800 . ?
N310 C310 1.161(8) . ?
C310 C311 1.454(8) . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
N410 C410 1.165(9) . ?
C410 C411 1.452(9) . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
N620 C620 1.165(5) . ?
N700 C700 1.168(5) . ?
C700 C701 1.458(5) . ?
C701 H70A 0.9800 . ?
C701 H70B 0.9800 . ?
C701 H70C 0.9800 . ?
N800 C800 1.164(3) . ?
C800 C801 1.454(3) . ?
C801 H80A 0.9800 . ?
C801 H80B 0.9800 . ?
C801 H80C 0.9800 . ?
