#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201802.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_7201802
loop_
_publ_author_name
'Bolte, Michael'
'Thondorf, Iris'
'Böhmer, Volker'
'Rudzevich, Valentyn'
'Rudzevich, Yuliya'
_publ_section_title
;
 Heterodimeric capsules formed by tetratosyl and tetratolyl urea
 calix[4]arenes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/b716368a
_journal_year                    2009
_chemical_formula_sum            'C195 H232 N16 O24 S4'
_chemical_formula_weight         3312.21
_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                102.521(6)
_cell_angle_beta                 104.366(7)
_cell_angle_gamma                110.736(7)
_cell_formula_units_Z            2
_cell_length_a                   19.0440(18)
_cell_length_b                   23.3714(19)
_cell_length_c                   24.3644(18)
_cell_measurement_reflns_used    22398
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.6
_cell_volume                     9252.5(16)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_sigmaI/netI    0.2510
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            110660
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.9750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3540
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2171
_refine_ls_number_reflns         33533
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.2684
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.2504
_reflns_number_gt                10292
_reflns_number_total             33533
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b716368a.txt
_cod_data_source_block           boeh69
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9252.5(13)
_cod_database_code               7201802
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
C1 C 0.4553(4) 0.3242(3) 0.4744(3) 0.0524(19) Uani 1 1 d . . .
H1A H 0.4425 0.2977 0.5003 0.063 Uiso 1 1 calc R . .
H1B H 0.4622 0.3684 0.4947 0.063 Uiso 1 1 calc R . .
C11 C 0.3870(4) 0.2941(3) 0.4141(3) 0.0487(18) Uani 1 1 d . . .
C12 C 0.3336(4) 0.2280(3) 0.3913(3) 0.0500(18) Uani 1 1 d . . .
C13 C 0.2800(4) 0.1990(3) 0.3320(3) 0.0500(19) Uani 1 1 d . . .
C14 C 0.2737(4) 0.2368(3) 0.2954(3) 0.0508(19) Uani 1 1 d . . .
H14 H 0.2362 0.2176 0.2553 0.061 Uiso 1 1 calc R . .
C15 C 0.3237(5) 0.3039(4) 0.3192(3) 0.056(2) Uani 1 1 d . . .
C16 C 0.3791(4) 0.3304(3) 0.3774(3) 0.0525(19) Uani 1 1 d . . .
H16 H 0.4131 0.3757 0.3927 0.063 Uiso 1 1 calc R . .
O12 O 0.3370(3) 0.1914(2) 0.4292(2) 0.0615(14) Uani 1 1 d . A .
C121 C 0.2755(8) 0.1822(7) 0.4553(6) 0.124(4) Uani 1 1 d . . .
H12A H 0.2265 0.1465 0.4233 0.149 Uiso 0.49(4) 1 calc PR A 1
H12B H 0.2664 0.2218 0.4589 0.149 Uiso 0.49(4) 1 calc PR A 1
H12C H 0.2488 0.2095 0.4439 0.149 Uiso 0.51(4) 1 calc PR A 2
H12D H 0.2350 0.1365 0.4345 0.149 Uiso 0.51(4) 1 calc PR A 2
C122 C 0.272(3) 0.1659(15) 0.523(4) 0.39(6) Uani 0.49(4) 1 d P A 1
H12E H 0.2295 0.1741 0.5356 0.469 Uiso 0.49(4) 1 calc PR A 1
H12F H 0.2656 0.1216 0.5206 0.469 Uiso 0.49(4) 1 calc PR A 1
C12' C 0.2885(16) 0.192(2) 0.5066(8) 0.20(2) Uani 0.51(4) 1 d P A 2
H12G H 0.2503 0.1500 0.5063 0.246 Uiso 0.51(4) 1 calc PR A 2
H12H H 0.2638 0.2220 0.5156 0.246 Uiso 0.51(4) 1 calc PR A 2
C123 C 0.3428(12) 0.2099(12) 0.5555(11) 0.204(9) Uani 1 1 d . . .
H12I H 0.3558 0.2464 0.5396 0.245 Uiso 0.49(4) 1 calc PR A 1
H12J H 0.3822 0.1917 0.5538 0.245 Uiso 0.49(4) 1 calc PR A 1
H12K H 0.3962 0.2261 0.5514 0.245 Uiso 0.51(4) 1 calc PR A 2
H12L H 0.3364 0.1740 0.5720 0.245 Uiso 0.51(4) 1 calc PR A 2
C124 C 0.349(2) 0.236(2) 0.6238(12) 0.159(19) Uani 0.49(4) 1 d P A 1
H12M H 0.2960 0.2319 0.6241 0.191 Uiso 0.49(4) 1 calc PR A 1
H12N H 0.3638 0.2080 0.6451 0.191 Uiso 0.49(4) 1 calc PR A 1
C12" C 0.333(3) 0.268(2) 0.598(2) 0.22(3) Uani 0.51(4) 1 d P A 2
H12O H 0.3266 0.2979 0.5766 0.266 Uiso 0.51(4) 1 calc PR A 2
H12P H 0.2842 0.2492 0.6081 0.266 Uiso 0.51(4) 1 calc PR A 2
C125 C 0.4102(12) 0.3059(9) 0.6585(9) 0.216(9) Uani 1 1 d . . .
H12Q H 0.4130 0.3169 0.7004 0.259 Uiso 0.49(4) 1 calc PR A 1
H12R H 0.3938 0.3348 0.6403 0.259 Uiso 0.49(4) 1 calc PR A 1
H12S H 0.4631 0.3112 0.6573 0.259 Uiso 0.49(4) 1 calc PR A 1
H12T H 0.4018 0.3382 0.6859 0.259 Uiso 0.51(4) 1 calc PR A 2
H12U H 0.4574 0.3278 0.6488 0.259 Uiso 0.51(4) 1 calc PR A 2
H12V H 0.4188 0.2751 0.6779 0.259 Uiso 0.51(4) 1 calc PR A 2
N11 N 0.3234(4) 0.3454(3) 0.2846(3) 0.0625(18) Uani 1 1 d . . .
H11 H 0.3640 0.3842 0.3005 0.075 Uiso 1 1 calc R . .
C17 C 0.2701(5) 0.3339(4) 0.2308(4) 0.062(2) Uani 1 1 d . . .
O17 O 0.2052(3) 0.2847(3) 0.2058(2) 0.0670(15) Uani 1 1 d . . .
N12 N 0.2922(4) 0.3802(3) 0.2043(3) 0.0555(16) Uani 1 1 d . . .
H12 H 0.3421 0.4103 0.2198 0.067 Uiso 1 1 calc R . .
S1 S 0.23085(12) 0.38265(10) 0.14554(9) 0.0580(5) Uani 1 1 d . . .
O11S O 0.1942(3) 0.3199(2) 0.0980(2) 0.0697(16) Uani 1 1 d . . .
O12S O 0.2775(3) 0.4388(3) 0.1344(2) 0.0686(15) Uani 1 1 d . . .
C171 C 0.1545(4) 0.3923(4) 0.1689(3) 0.0540(19) Uani 1 1 d . . .
C172 C 0.1682(5) 0.4558(4) 0.1991(3) 0.062(2) Uani 1 1 d . . .
H172 H 0.2162 0.4921 0.2055 0.075 Uiso 1 1 calc R . .
C173 C 0.1094(5) 0.4637(4) 0.2192(4) 0.071(2) Uani 1 1 d . . .
H173 H 0.1182 0.5064 0.2400 0.085 Uiso 1 1 calc R . .
C174 C 0.0388(5) 0.4127(4) 0.2106(3) 0.064(2) Uani 1 1 d . . .
C175 C 0.0263(5) 0.3492(4) 0.1792(3) 0.065(2) Uani 1 1 d . . .
H175 H -0.0223 0.3131 0.1721 0.079 Uiso 1 1 calc R . .
C176 C 0.0829(5) 0.3394(4) 0.1593(3) 0.061(2) Uani 1 1 d . . .
H176 H 0.0741 0.2966 0.1387 0.073 Uiso 1 1 calc R . .
C177 C -0.0246(6) 0.4206(5) 0.2347(4) 0.100(4) Uani 1 1 d . . .
H17A H -0.0696 0.3780 0.2233 0.150 Uiso 1 1 calc R . .
H17B H -0.0440 0.4490 0.2178 0.150 Uiso 1 1 calc R . .
H17C H -0.0013 0.4400 0.2787 0.150 Uiso 1 1 calc R . .
C2 C 0.2319(4) 0.1245(3) 0.3042(3) 0.0532(19) Uani 1 1 d . . .
H2A H 0.1791 0.1135 0.2743 0.064 Uiso 1 1 calc R . .
H2B H 0.2224 0.1062 0.3361 0.064 Uiso 1 1 calc R . .
C21 C 0.2782(4) 0.0942(3) 0.2732(3) 0.0440(17) Uani 1 1 d . . .
C22 C 0.3196(4) 0.0636(3) 0.3003(3) 0.0469(18) Uani 1 1 d . . .
C23 C 0.3711(4) 0.0454(3) 0.2762(3) 0.0493(19) Uani 1 1 d . . .
C24 C 0.3736(4) 0.0533(3) 0.2210(3) 0.0496(18) Uani 1 1 d . . .
H24 H 0.4089 0.0417 0.2045 0.059 Uiso 1 1 calc R . .
C25 C 0.3270(4) 0.0769(3) 0.1906(3) 0.0473(18) Uani 1 1 d . . .
C26 C 0.2808(4) 0.1010(3) 0.2179(3) 0.0496(18) Uani 1 1 d . . .
H26 H 0.2519 0.1215 0.1990 0.060 Uiso 1 1 calc R . .
O22 O 0.3085(3) 0.0489(2) 0.3508(2) 0.0500(12) Uani 1 1 d . . .
C221 C 0.2443(6) -0.0149(4) 0.3359(4) 0.073(3) Uani 1 1 d . . .
H22A H 0.2538 -0.0481 0.3098 0.088 Uiso 1 1 calc R . .
H22B H 0.1924 -0.0162 0.3134 0.088 Uiso 1 1 calc R . .
C222 C 0.2405(7) -0.0298(4) 0.3919(5) 0.110(4) Uani 1 1 d . . .
H22C H 0.2361 0.0058 0.4192 0.132 Uiso 1 1 calc R . .
H22D H 0.2912 -0.0316 0.4125 0.132 Uiso 1 1 calc R . .
C223 C 0.1708(9) -0.0932(6) 0.3799(6) 0.151(6) Uani 1 1 d . . .
H22E H 0.1684 -0.1275 0.3465 0.181 Uiso 1 1 calc R . .
H22F H 0.1200 -0.0886 0.3678 0.181 Uiso 1 1 calc R . .
C224 C 0.1810(13) -0.1148(7) 0.4421(7) 0.247(14) Uani 1 1 d . . .
H22G H 0.2052 -0.0734 0.4761 0.297 Uiso 1 1 calc R . .
H22H H 0.1255 -0.1381 0.4404 0.297 Uiso 1 1 calc R . .
C225 C 0.217(2) -0.1467(14) 0.4590(12) 0.38(2) Uani 1 1 d . . .
H22I H 0.2094 -0.1527 0.4962 0.566 Uiso 1 1 calc R . .
H22J H 0.2739 -0.1234 0.4665 0.566 Uiso 1 1 calc R . .
H22K H 0.1944 -0.1892 0.4278 0.566 Uiso 1 1 calc R . .
N21 N 0.3216(4) 0.0800(3) 0.1323(3) 0.0563(16) Uani 1 1 d . . .
H21 H 0.3146 0.1126 0.1234 0.068 Uiso 1 1 calc R . .
C27 C 0.3268(4) 0.0341(4) 0.0887(3) 0.0516(19) Uani 1 1 d . . .
O27 O 0.3444(3) -0.0094(2) 0.0966(2) 0.0581(14) Uani 1 1 d . . .
N22 N 0.3092(4) 0.0436(3) 0.0333(2) 0.0525(16) Uani 1 1 d . . .
H22 H 0.3121 0.0815 0.0315 0.063 Uiso 1 1 calc R . .
S2 S 0.28283(13) -0.01687(9) -0.02967(8) 0.0562(5) Uani 1 1 d . . .
O21S O 0.2548(4) 0.0064(3) -0.0765(2) 0.0695(16) Uani 1 1 d . . .
O22S O 0.3505(3) -0.0324(2) -0.0265(2) 0.0590(14) Uani 1 1 d . . .
C271 C 0.2052(5) -0.0809(4) -0.0261(3) 0.0510(19) Uani 1 1 d . . .
C272 C 0.1276(5) -0.0830(4) -0.0408(4) 0.073(3) Uani 1 1 d . . .
H272 H 0.1164 -0.0522 -0.0568 0.088 Uiso 1 1 calc R . .
C273 C 0.0690(6) -0.1299(5) -0.0317(4) 0.084(3) Uani 1 1 d . . .
H273 H 0.0175 -0.1300 -0.0401 0.101 Uiso 1 1 calc R . .
C274 C 0.0808(6) -0.1770(5) -0.0111(4) 0.080(3) Uani 1 1 d . . .
C275 C 0.1557(6) -0.1783(4) -0.0001(4) 0.074(3) Uani 1 1 d . . .
H275 H 0.1644 -0.2117 0.0124 0.089 Uiso 1 1 calc R . .
C276 C 0.2187(5) -0.1293(4) -0.0079(3) 0.060(2) Uani 1 1 d . . .
H276 H 0.2697 -0.1299 -0.0006 0.071 Uiso 1 1 calc R . .
C277 C 0.0165(7) -0.2254(5) 0.0039(5) 0.124(5) Uani 1 1 d . . .
H27A H 0.0368 -0.2545 0.0184 0.186 Uiso 1 1 calc R . .
H27B H -0.0318 -0.2509 -0.0323 0.186 Uiso 1 1 calc R . .
H27C H 0.0033 -0.2018 0.0352 0.186 Uiso 1 1 calc R . .
C3 C 0.4288(4) 0.0226(3) 0.3096(3) 0.0489(18) Uani 1 1 d . . .
H3A H 0.4239 -0.0179 0.2823 0.059 Uiso 1 1 calc R . .
H3B H 0.4146 0.0131 0.3441 0.059 Uiso 1 1 calc R . .
C31 C 0.5155(5) 0.0748(3) 0.3323(3) 0.0511(19) Uani 1 1 d . . .
C32 C 0.5474(4) 0.1255(3) 0.3889(3) 0.0485(18) Uani 1 1 d . . .
C33 C 0.6252(4) 0.1739(3) 0.4092(3) 0.0459(18) Uani 1 1 d . . .
C34 C 0.6704(4) 0.1758(3) 0.3721(3) 0.0460(17) Uani 1 1 d . . .
H34 H 0.7228 0.2098 0.3850 0.055 Uiso 1 1 calc R . .
C35 C 0.6384(4) 0.1272(3) 0.3154(3) 0.0501(18) Uani 1 1 d . . .
C36 C 0.5626(5) 0.0774(3) 0.2973(3) 0.0528(19) Uani 1 1 d . . .
H36 H 0.5423 0.0439 0.2596 0.063 Uiso 1 1 calc R . .
O32 O 0.4986(3) 0.1264(2) 0.4226(2) 0.0487(12) Uani 1 1 d . . .
C321 C 0.5000(5) 0.0895(3) 0.4618(3) 0.0522(19) Uani 1 1 d . . .
H32A H 0.5554 0.1063 0.4907 0.063 Uiso 1 1 calc R . .
H32B H 0.4826 0.0435 0.4383 0.063 Uiso 1 1 calc R . .
C322 C 0.4448(4) 0.0942(3) 0.4955(3) 0.0514(19) Uani 1 1 d . . .
H32C H 0.3903 0.0800 0.4663 0.062 Uiso 1 1 calc R . .
H32D H 0.4642 0.1400 0.5205 0.062 Uiso 1 1 calc R . .
C323 C 0.4404(5) 0.0526(3) 0.5356(3) 0.056(2) Uani 1 1 d . . .
H32E H 0.4956 0.0652 0.5627 0.067 Uiso 1 1 calc R . .
H32F H 0.4189 0.0067 0.5100 0.067 Uiso 1 1 calc R . .
C324 C 0.3886(5) 0.0572(4) 0.5740(3) 0.061(2) Uani 1 1 d . . .
H32G H 0.4078 0.1034 0.5980 0.073 Uiso 1 1 calc R . .
H32H H 0.3324 0.0416 0.5470 0.073 Uiso 1 1 calc R . .
C325 C 0.3902(6) 0.0179(4) 0.6166(4) 0.081(3) Uani 1 1 d . . .
H32I H 0.3557 0.0223 0.6395 0.122 Uiso 1 1 calc R . .
H32J H 0.4454 0.0340 0.6444 0.122 Uiso 1 1 calc R . .
H32K H 0.3706 -0.0280 0.5931 0.122 Uiso 1 1 calc R . .
N31 N 0.6788(4) 0.1294(3) 0.2738(3) 0.0540(16) Uani 1 1 d . . .
H31 H 0.6502 0.1001 0.2377 0.065 Uiso 1 1 calc R . .
C37 C 0.7541(5) 0.1689(4) 0.2805(3) 0.0539(19) Uani 1 1 d . . .
O37 O 0.8071(3) 0.2058(2) 0.3301(2) 0.0594(14) Uani 1 1 d . . .
N32 N 0.7685(4) 0.1652(3) 0.2272(2) 0.0549(16) Uani 1 1 d . . .
H32 H 0.7269 0.1455 0.1933 0.066 Uiso 1 1 calc R . .
S3 S 0.85825(12) 0.19534(9) 0.22326(9) 0.0580(5) Uani 1 1 d . . .
O31S O 0.9015(3) 0.2628(2) 0.2620(2) 0.0586(14) Uani 1 1 d . . .
O32S O 0.8433(3) 0.1797(3) 0.1598(2) 0.0685(15) Uani 1 1 d . . .
C371 C 0.9063(5) 0.1518(3) 0.2531(3) 0.057(2) Uani 1 1 d . . .
C372 C 0.8790(5) 0.0851(4) 0.2214(4) 0.071(2) Uani 1 1 d . . .
H372 H 0.8349 0.0637 0.1843 0.085 Uiso 1 1 calc R . .
C373 C 0.9186(6) 0.0518(4) 0.2458(4) 0.075(3) Uani 1 1 d . . .
H373 H 0.9000 0.0069 0.2250 0.090 Uiso 1 1 calc R . .
C374 C 0.9827(6) 0.0806(5) 0.2983(5) 0.082(3) Uani 1 1 d . . .
C375 C 1.0079(6) 0.1454(4) 0.3285(5) 0.092(3) Uani 1 1 d . . .
H375 H 1.0520 0.1661 0.3656 0.110 Uiso 1 1 calc R . .
C376 C 0.9712(6) 0.1815(4) 0.3066(4) 0.084(3) Uani 1 1 d . . .
H376 H 0.9905 0.2263 0.3281 0.101 Uiso 1 1 calc R . .
C377 C 1.0248(7) 0.0419(5) 0.3214(6) 0.125(4) Uani 1 1 d . . .
H37A H 1.0699 0.0701 0.3591 0.187 Uiso 1 1 calc R . .
H37B H 1.0451 0.0248 0.2915 0.187 Uiso 1 1 calc R . .
H37C H 0.9869 0.0057 0.3286 0.187 Uiso 1 1 calc R . .
C4 C 0.6565(5) 0.2284(3) 0.4686(3) 0.0502(19) Uani 1 1 d . . .
H4A H 0.7160 0.2483 0.4842 0.060 Uiso 1 1 calc R . .
H4B H 0.6379 0.2104 0.4982 0.060 Uiso 1 1 calc R . .
C41 C 0.6280(4) 0.2805(3) 0.4614(3) 0.0479(19) Uani 1 1 d . . .
C42 C 0.5684(4) 0.2875(3) 0.4821(3) 0.0479(18) Uani 1 1 d . . .
C43 C 0.5330(4) 0.3277(3) 0.4651(3) 0.052(2) Uani 1 1 d . . .
C44 C 0.5682(5) 0.3678(3) 0.4348(3) 0.054(2) Uani 1 1 d . . .
H44 H 0.5455 0.3956 0.4235 0.065 Uiso 1 1 calc R . .
C45 C 0.6348(5) 0.3686(4) 0.4209(3) 0.055(2) Uani 1 1 d . . .
C46 C 0.6608(4) 0.3213(3) 0.4317(3) 0.0476(18) Uani 1 1 d . . .
H46 H 0.7021 0.3172 0.4182 0.057 Uiso 1 1 calc R . .
O42 O 0.5453(3) 0.2550(2) 0.52078(19) 0.0500(12) Uani 1 1 d . . .
C421 C 0.5855(5) 0.3009(3) 0.5826(3) 0.063(2) Uani 1 1 d . . .
H42A H 0.5602 0.3309 0.5889 0.075 Uiso 1 1 calc R . .
H42B H 0.6429 0.3269 0.5898 0.075 Uiso 1 1 calc R . .
C422 C 0.5786(6) 0.2633(4) 0.6257(4) 0.081(3) Uani 1 1 d . . .
H42C H 0.5958 0.2944 0.6665 0.098 Uiso 1 1 calc R . .
H42D H 0.5212 0.2337 0.6143 0.098 Uiso 1 1 calc R . .
C423 C 0.6256(6) 0.2240(4) 0.6289(4) 0.072(2) Uani 1 1 d . . .
H42E H 0.6824 0.2525 0.6370 0.086 Uiso 1 1 calc R . .
H42F H 0.6050 0.1898 0.5892 0.086 Uiso 1 1 calc R . .
C424 C 0.6223(7) 0.1917(5) 0.6772(4) 0.093(3) Uani 1 1 d . . .
H42G H 0.6438 0.2259 0.7169 0.112 Uiso 1 1 calc R . .
H42H H 0.5654 0.1637 0.6695 0.112 Uiso 1 1 calc R . .
C425 C 0.6686(7) 0.1512(5) 0.6796(5) 0.106(4) Uani 1 1 d . . .
H42I H 0.6628 0.1314 0.7108 0.158 Uiso 1 1 calc R . .
H42J H 0.7255 0.1789 0.6891 0.158 Uiso 1 1 calc R . .
H42K H 0.6475 0.1170 0.6406 0.158 Uiso 1 1 calc R . .
N41 N 0.6776(4) 0.4129(3) 0.3968(3) 0.0595(17) Uani 1 1 d . . .
H41 H 0.7023 0.3996 0.3744 0.071 Uiso 1 1 calc R . .
C47 C 0.6844(5) 0.4744(3) 0.4050(3) 0.0521(19) Uani 1 1 d . . .
O47 O 0.6429(3) 0.4965(2) 0.4245(2) 0.0608(14) Uani 1 1 d . . .
N42 N 0.7467(4) 0.5103(2) 0.3884(2) 0.0532(16) Uani 1 1 d . . .
H42 H 0.7657 0.4898 0.3656 0.064 Uiso 1 1 calc R . .
S4 S 0.78529(13) 0.59072(9) 0.41079(8) 0.0562(5) Uani 1 1 d . . .
O41S O 0.7235(3) 0.6096(2) 0.3880(2) 0.0608(14) Uani 1 1 d . . .
O42S O 0.8533(3) 0.6087(2) 0.3930(2) 0.0628(14) Uani 1 1 d . . .
C471 C 0.8157(5) 0.6169(3) 0.4899(3) 0.055(2) Uani 1 1 d . . .
C472 C 0.8851(5) 0.6156(3) 0.5237(3) 0.060(2) Uani 1 1 d . . .
H472 H 0.9174 0.6026 0.5046 0.072 Uiso 1 1 calc R . .
C473 C 0.9069(5) 0.6336(4) 0.5861(3) 0.067(2) Uani 1 1 d . . .
H473 H 0.9550 0.6337 0.6095 0.080 Uiso 1 1 calc R . .
C474 C 0.8591(5) 0.6512(4) 0.6141(3) 0.067(2) Uani 1 1 d . . .
C475 C 0.7926(6) 0.6550(4) 0.5793(4) 0.076(3) Uani 1 1 d . . .
H475 H 0.7622 0.6706 0.5988 0.091 Uiso 1 1 calc R . .
C476 C 0.7686(5) 0.6372(4) 0.5174(3) 0.065(2) Uani 1 1 d . . .
H476 H 0.7215 0.6387 0.4944 0.078 Uiso 1 1 calc R . .
C477 C 0.8791(6) 0.6655(5) 0.6813(3) 0.088(3) Uani 1 1 d . . .
H47A H 0.9278 0.6601 0.6983 0.131 Uiso 1 1 calc R . .
H47B H 0.8344 0.6353 0.6886 0.131 Uiso 1 1 calc R . .
H47C H 0.8881 0.7102 0.7003 0.131 Uiso 1 1 calc R . .
C5 C 0.4902(5) 0.4404(3) 0.0526(3) 0.054(2) Uani 1 1 d . . .
H5A H 0.4532 0.4610 0.0552 0.065 Uiso 1 1 calc R . .
H5B H 0.5123 0.4507 0.0214 0.065 Uiso 1 1 calc R . .
C51 C 0.5588(5) 0.4679(3) 0.1132(3) 0.0532(19) Uani 1 1 d . . .
C52 C 0.6364(4) 0.4768(3) 0.1188(3) 0.0478(18) Uani 1 1 d . . .
C53 C 0.6956(4) 0.4939(3) 0.1752(3) 0.0487(18) Uani 1 1 d . . .
C54 C 0.6739(5) 0.5052(3) 0.2264(3) 0.0539(19) Uani 1 1 d . . .
H54 H 0.7125 0.5164 0.2649 0.065 Uiso 1 1 calc R . .
C55 C 0.5990(5) 0.5003(3) 0.2222(3) 0.0519(19) Uani 1 1 d . . .
C56 C 0.5397(4) 0.4814(3) 0.1657(3) 0.0523(19) Uani 1 1 d . . .
H56 H 0.4875 0.4778 0.1627 0.063 Uiso 1 1 calc R . .
O52 O 0.6556(3) 0.4653(2) 0.0677(2) 0.0548(13) Uani 1 1 d . . .
C521 C 0.6687(5) 0.5159(4) 0.0416(4) 0.067(2) Uani 1 1 d . . .
H52A H 0.6266 0.5314 0.0416 0.080 Uiso 1 1 calc R . .
H52B H 0.6624 0.4973 -0.0009 0.080 Uiso 1 1 calc R . .
C522 C 0.7508(5) 0.5742(4) 0.0735(4) 0.069(2) Uani 1 1 d . . .
H52C H 0.7591 0.5910 0.1166 0.082 Uiso 1 1 calc R . .
H52D H 0.7931 0.5597 0.0705 0.082 Uiso 1 1 calc R . .
C523 C 0.7596(5) 0.6283(4) 0.0476(4) 0.075(2) Uani 1 1 d . . .
H52E H 0.7146 0.6402 0.0475 0.090 Uiso 1 1 calc R . .
H52F H 0.7557 0.6124 0.0054 0.090 Uiso 1 1 calc R . .
C524 C 0.8396(6) 0.6894(4) 0.0828(4) 0.091(3) Uani 1 1 d . . .
H52G H 0.8844 0.6782 0.0802 0.109 Uiso 1 1 calc R . .
H52H H 0.8454 0.7032 0.1257 0.109 Uiso 1 1 calc R . .
C525 C 0.8462(7) 0.7472(5) 0.0594(4) 0.107(4) Uani 1 1 d . . .
H52I H 0.8983 0.7843 0.0833 0.160 Uiso 1 1 calc R . .
H52J H 0.8029 0.7595 0.0629 0.160 Uiso 1 1 calc R . .
H52K H 0.8415 0.7342 0.0171 0.160 Uiso 1 1 calc R . .
N51 N 0.5835(4) 0.5176(3) 0.2771(2) 0.0554(16) Uani 1 1 d . . .
H51 H 0.6260 0.5430 0.3097 0.066 Uiso 1 1 calc R . .
C57 C 0.5128(5) 0.4999(4) 0.2845(3) 0.0543(19) Uani 1 1 d . . .
O57 O 0.4474(3) 0.4689(3) 0.2432(2) 0.0666(15) Uani 1 1 d . . .
N52 N 0.5195(4) 0.5206(3) 0.3442(3) 0.0602(17) Uani 1 1 d . . .
H52 H 0.5673 0.5363 0.3722 0.072 Uiso 1 1 calc R . .
C571 C 0.4538(4) 0.5178(3) 0.3624(3) 0.0511(19) Uani 1 1 d . . .
C572 C 0.3904(5) 0.5280(3) 0.3291(3) 0.057(2) Uani 1 1 d . . .
H572 H 0.3897 0.5362 0.2925 0.069 Uiso 1 1 calc R . .
C573 C 0.3281(5) 0.5261(4) 0.3508(3) 0.061(2) Uani 1 1 d . . .
H573 H 0.2851 0.5325 0.3278 0.074 Uiso 1 1 calc R . .
C574 C 0.3263(5) 0.5153(3) 0.4036(3) 0.058(2) Uani 1 1 d . . .
C575 C 0.3875(5) 0.5039(3) 0.4354(3) 0.060(2) Uani 1 1 d . . .
H575 H 0.3864 0.4946 0.4713 0.072 Uiso 1 1 calc R . .
C576 C 0.4519(5) 0.5057(3) 0.4160(3) 0.057(2) Uani 1 1 d . . .
H576 H 0.4941 0.4987 0.4394 0.069 Uiso 1 1 calc R . .
C577 C 0.2595(5) 0.5172(4) 0.4273(4) 0.069(2) Uani 1 1 d . . .
H57A H 0.2218 0.5263 0.3991 0.103 Uiso 1 1 calc R . .
H57B H 0.2831 0.5514 0.4667 0.103 Uiso 1 1 calc R . .
H57C H 0.2310 0.4752 0.4312 0.103 Uiso 1 1 calc R . .
C6 C 0.7777(4) 0.4971(3) 0.1811(3) 0.0520(19) Uani 1 1 d . . .
H6A H 0.8177 0.5315 0.2192 0.062 Uiso 1 1 calc R . .
H6B H 0.7923 0.5089 0.1475 0.062 Uiso 1 1 calc R . .
C61 C 0.7805(4) 0.4331(3) 0.1804(3) 0.0482(18) Uani 1 1 d . . .
C62 C 0.7729(4) 0.3883(3) 0.1277(3) 0.0470(18) Uani 1 1 d . . .
C63 C 0.7615(4) 0.3250(3) 0.1251(3) 0.0510(19) Uani 1 1 d . . .
C64 C 0.7666(4) 0.3098(3) 0.1772(3) 0.0476(18) Uani 1 1 d . . .
H64 H 0.7582 0.2669 0.1759 0.057 Uiso 1 1 calc R . .
C65 C 0.7835(4) 0.3555(3) 0.2316(3) 0.0503(18) Uani 1 1 d . . .
C66 C 0.7862(4) 0.4162(3) 0.2312(3) 0.0539(19) Uani 1 1 d . . .
H66 H 0.7922 0.4463 0.2672 0.065 Uiso 1 1 calc R . .
O62 O 0.7767(3) 0.4073(2) 0.0777(2) 0.0552(13) Uani 1 1 d . . .
C621 C 0.8558(5) 0.4456(4) 0.0809(4) 0.079(3) Uani 1 1 d . . .
H62A H 0.8890 0.4728 0.1234 0.095 Uiso 1 1 calc R . .
H62B H 0.8531 0.4750 0.0576 0.095 Uiso 1 1 calc R . .
C622 C 0.8965(6) 0.4059(5) 0.0573(5) 0.083(3) Uani 1 1 d . . .
H62C H 0.9016 0.3780 0.0819 0.100 Uiso 1 1 calc R . .
H62D H 0.8621 0.3772 0.0155 0.100 Uiso 1 1 calc R . .
C623 C 0.9783(6) 0.4467(6) 0.0584(6) 0.110(4) Uani 1 1 d . . .
H62E H 1.0131 0.4745 0.1004 0.132 Uiso 1 1 calc R . .
H62F H 0.9734 0.4757 0.0348 0.132 Uiso 1 1 calc R . .
C624 C 1.0187(7) 0.4066(7) 0.0327(6) 0.131(5) Uani 1 1 d . . .
H62G H 1.0224 0.3770 0.0556 0.157 Uiso 1 1 calc R . .
H62H H 0.9843 0.3795 -0.0096 0.157 Uiso 1 1 calc R . .
C625 C 1.1025(9) 0.4472(10) 0.0345(8) 0.215(10) Uani 1 1 d . . .
H62I H 1.1237 0.4185 0.0164 0.323 Uiso 1 1 calc R . .
H62J H 1.1380 0.4725 0.0763 0.323 Uiso 1 1 calc R . .
H62K H 1.0996 0.4768 0.0119 0.323 Uiso 1 1 calc R . .
N61 N 0.8023(4) 0.3373(3) 0.2832(3) 0.0605(18) Uani 1 1 d . . .
H61 H 0.8025 0.2988 0.2765 0.073 Uiso 1 1 calc R . .
C67 C 0.8203(5) 0.3712(4) 0.3419(3) 0.054(2) Uani 1 1 d . . .
O67 O 0.8116(3) 0.4221(2) 0.3572(2) 0.0658(15) Uani 1 1 d . . .
N62 N 0.8476(4) 0.3444(3) 0.3811(3) 0.0659(19) Uani 1 1 d . . .
H62 H 0.8440 0.3055 0.3649 0.079 Uiso 1 1 calc R . .
C671 C 0.8811(5) 0.3702(4) 0.4446(3) 0.062(2) Uani 1 1 d . . .
C672 C 0.8987(7) 0.4327(4) 0.4779(4) 0.102(4) Uani 1 1 d . . .
H672 H 0.8875 0.4613 0.4585 0.123 Uiso 1 1 calc R . .
C673 C 0.9328(8) 0.4530(5) 0.5399(4) 0.118(5) Uani 1 1 d . . .
H673 H 0.9407 0.4948 0.5625 0.141 Uiso 1 1 calc R . .
C674 C 0.9552(7) 0.4170(5) 0.5696(4) 0.089(3) Uani 1 1 d . . .
C675 C 0.9356(6) 0.3535(5) 0.5363(4) 0.086(3) Uani 1 1 d . . .
H675 H 0.9481 0.3255 0.5560 0.103 Uiso 1 1 calc R . .
C676 C 0.8981(5) 0.3312(4) 0.4746(4) 0.068(2) Uani 1 1 d . . .
H676 H 0.8836 0.2874 0.4525 0.082 Uiso 1 1 calc R . .
C677 C 0.9972(9) 0.4401(5) 0.6386(4) 0.137(5) Uani 1 1 d . . .
H67A H 1.0079 0.4055 0.6501 0.205 Uiso 1 1 calc R . .
H67B H 0.9622 0.4507 0.6584 0.205 Uiso 1 1 calc R . .
H67C H 1.0479 0.4788 0.6512 0.205 Uiso 1 1 calc R . .
C7 C 0.7408(4) 0.2723(3) 0.0669(3) 0.0521(19) Uani 1 1 d . . .
H7A H 0.7736 0.2481 0.0744 0.062 Uiso 1 1 calc R . .
H7B H 0.7542 0.2925 0.0369 0.062 Uiso 1 1 calc R . .
C71 C 0.6520(4) 0.2251(3) 0.0417(3) 0.0480(18) Uani 1 1 d . . .
C72 C 0.5957(5) 0.2380(3) 0.0047(3) 0.0496(19) Uani 1 1 d . . .
C73 C 0.5127(4) 0.1972(3) -0.0163(3) 0.0468(18) Uani 1 1 d . . .
C74 C 0.4897(5) 0.1434(3) 0.0021(3) 0.0520(19) Uani 1 1 d . . .
H74 H 0.4341 0.1151 -0.0115 0.062 Uiso 1 1 calc R . .
C75 C 0.5438(5) 0.1291(3) 0.0392(3) 0.0500(19) Uani 1 1 d . . .
C76 C 0.6266(4) 0.1699(3) 0.0595(3) 0.0503(18) Uani 1 1 d . . .
H76 H 0.6646 0.1604 0.0848 0.060 Uiso 1 1 calc R . .
O72 O 0.6211(3) 0.2932(2) -0.0110(2) 0.0604(14) Uani 1 1 d . . .
C721 C 0.6386(5) 0.2847(4) -0.0650(4) 0.068(2) Uani 1 1 d . . .
H72A H 0.5910 0.2497 -0.0987 0.082 Uiso 1 1 calc R . .
H72B H 0.6835 0.2720 -0.0603 0.082 Uiso 1 1 calc R . .
C722 C 0.6610(7) 0.3470(5) -0.0785(5) 0.103(3) Uani 1 1 d . . .
H72C H 0.7151 0.3788 -0.0497 0.123 Uiso 1 1 calc R . .
H72D H 0.6225 0.3652 -0.0728 0.123 Uiso 1 1 calc R . .
C723 C 0.6609(12) 0.3380(7) -0.1417(7) 0.189(8) Uani 1 1 d . . .
H72E H 0.7049 0.3260 -0.1452 0.226 Uiso 1 1 calc R . .
H72F H 0.6096 0.3013 -0.1699 0.226 Uiso 1 1 calc R . .
C724 C 0.6707(14) 0.3951(9) -0.1600(10) 0.238(11) Uani 1 1 d . . .
H72G H 0.6969 0.4338 -0.1232 0.286 Uiso 1 1 calc R . .
H72H H 0.7080 0.3996 -0.1825 0.286 Uiso 1 1 calc R . .
C725 C 0.5990(14) 0.3957(10) -0.1964(9) 0.232(10) Uani 1 1 d . . .
H72I H 0.6128 0.4371 -0.2041 0.348 Uiso 1 1 calc R . .
H72J H 0.5609 0.3908 -0.1751 0.348 Uiso 1 1 calc R . .
H72K H 0.5746 0.3598 -0.2347 0.348 Uiso 1 1 calc R . .
N71 N 0.5149(4) 0.0715(3) 0.0535(3) 0.0548(16) Uani 1 1 d . . .
H71 H 0.4671 0.0418 0.0286 0.066 Uiso 1 1 calc R . .
C77 C 0.5490(5) 0.0555(4) 0.0991(3) 0.056(2) Uani 1 1 d . . .
O77 O 0.6142(3) 0.0919(2) 0.1403(2) 0.0549(13) Uani 1 1 d . . .
N72 N 0.5026(4) -0.0059(3) 0.0977(3) 0.0551(16) Uani 1 1 d . . .
H72 H 0.4551 -0.0275 0.0689 0.066 Uiso 1 1 calc R . .
C771 C 0.5239(5) -0.0370(3) 0.1375(3) 0.054(2) Uani 1 1 d . . .
C772 C 0.4637(5) -0.0785(4) 0.1525(3) 0.062(2) Uani 1 1 d . . .
H772 H 0.4103 -0.0828 0.1376 0.074 Uiso 1 1 calc R . .
C773 C 0.4818(6) -0.1135(4) 0.1891(4) 0.068(2) Uani 1 1 d . . .
H773 H 0.4401 -0.1416 0.1986 0.082 Uiso 1 1 calc R . .
C774 C 0.5588(6) -0.1085(4) 0.2121(4) 0.062(2) Uani 1 1 d . . .
C775 C 0.6178(6) -0.0659(4) 0.1985(4) 0.074(3) Uani 1 1 d . . .
H775 H 0.6714 -0.0603 0.2151 0.089 Uiso 1 1 calc R . .
C776 C 0.6023(5) -0.0307(4) 0.1618(3) 0.061(2) Uani 1 1 d . . .
H776 H 0.6446 -0.0024 0.1531 0.073 Uiso 1 1 calc R . .
C777 C 0.5765(6) -0.1484(4) 0.2506(4) 0.087(3) Uani 1 1 d . . .
H77A H 0.5271 -0.1751 0.2554 0.130 Uiso 1 1 calc R . .
H77B H 0.6168 -0.1192 0.2902 0.130 Uiso 1 1 calc R . .
H77C H 0.5972 -0.1767 0.2310 0.130 Uiso 1 1 calc R . .
C8 C 0.4508(4) 0.2120(3) -0.0555(3) 0.053(2) Uani 1 1 d . . .
H8A H 0.4025 0.1710 -0.0806 0.064 Uiso 1 1 calc R . .
H8B H 0.4731 0.2323 -0.0828 0.064 Uiso 1 1 calc R . .
C81 C 0.4267(4) 0.2591(3) -0.0158(3) 0.0470(18) Uani 1 1 d . . .
C82 C 0.4572(4) 0.3249(3) -0.0092(3) 0.0442(17) Uani 1 1 d . . .
C83 C 0.4438(4) 0.3668(3) 0.0346(3) 0.0478(18) Uani 1 1 d . . .
C84 C 0.3910(4) 0.3399(3) 0.0610(3) 0.0484(18) Uani 1 1 d . . .
H84 H 0.3806 0.3679 0.0891 0.058 Uiso 1 1 calc R . .
C85 C 0.3517(4) 0.2731(3) 0.0483(3) 0.0494(18) Uani 1 1 d . . .
C86 C 0.3735(4) 0.2321(4) 0.0110(3) 0.0520(19) Uani 1 1 d . . .
H86 H 0.3518 0.1868 0.0046 0.062 Uiso 1 1 calc R . .
O82 O 0.5011(3) 0.3495(2) -0.0427(2) 0.0536(13) Uani 1 1 d . . .
C821 C 0.4581(5) 0.3665(4) -0.0891(3) 0.069(2) Uani 1 1 d . . .
H82A H 0.4317 0.3914 -0.0717 0.083 Uiso 1 1 calc R . .
H82B H 0.4974 0.3954 -0.1025 0.083 Uiso 1 1 calc R . .
C822 C 0.3984(7) 0.3124(5) -0.1408(4) 0.109(4) Uani 1 1 d . . .
H82C H 0.3595 0.2826 -0.1278 0.131 Uiso 1 1 calc R . .
H82D H 0.4245 0.2882 -0.1597 0.131 Uiso 1 1 calc R . .
C823 C 0.3518(11) 0.3348(6) -0.1887(5) 0.198(10) Uani 1 1 d . . .
H82E H 0.3466 0.3729 -0.1662 0.237 Uiso 1 1 calc R . .
H82F H 0.3865 0.3502 -0.2116 0.237 Uiso 1 1 calc R . .
C824 C 0.2800(12) 0.2937(10) -0.2281(9) 0.200(8) Uani 1 1 d . . .
H82G H 0.2448 0.2780 -0.2055 0.240 Uiso 1 1 calc R . .
H82H H 0.2847 0.2557 -0.2512 0.240 Uiso 1 1 calc R . .
C825 C 0.2390(9) 0.3173(6) -0.2716(6) 0.153(6) Uani 1 1 d . . .
H82I H 0.1889 0.2812 -0.3007 0.230 Uiso 1 1 calc R . .
H82J H 0.2740 0.3355 -0.2928 0.230 Uiso 1 1 calc R . .
H82K H 0.2268 0.3511 -0.2500 0.230 Uiso 1 1 calc R . .
N81 N 0.2917(4) 0.2506(3) 0.0730(3) 0.0529(16) Uani 1 1 d . . .
H81 H 0.2797 0.2805 0.0917 0.063 Uiso 1 1 calc R . .
C87 C 0.2504(5) 0.1903(4) 0.0721(3) 0.056(2) Uani 1 1 d . . .
O87 O 0.2640(3) 0.1431(2) 0.0512(2) 0.0687(15) Uani 1 1 d . . .
N82 N 0.1918(4) 0.1827(3) 0.0963(3) 0.0564(16) Uani 1 1 d . . .
H82 H 0.1882 0.2187 0.1118 0.068 Uiso 1 1 calc R . .
C871 C 0.1362(4) 0.1266(3) 0.1004(3) 0.0534(19) Uani 1 1 d . . .
C872 C 0.1183(5) 0.0642(4) 0.0637(4) 0.075(3) Uani 1 1 d . . .
H872 H 0.1433 0.0574 0.0353 0.090 Uiso 1 1 calc R . .
C873 C 0.0610(6) 0.0125(4) 0.0718(5) 0.090(3) Uani 1 1 d . . .
H873 H 0.0500 -0.0299 0.0483 0.108 Uiso 1 1 calc R . .
C874 C 0.0199(5) 0.0157(4) 0.1087(4) 0.073(2) Uani 1 1 d . . .
C875 C 0.0404(5) 0.0798(5) 0.1451(4) 0.075(3) Uani 1 1 d . . .
H875 H 0.0151 0.0863 0.1734 0.090 Uiso 1 1 calc R . .
C876 C 0.0967(5) 0.1322(4) 0.1397(4) 0.066(2) Uani 1 1 d . . .
H876 H 0.1088 0.1745 0.1644 0.079 Uiso 1 1 calc R . .
C877 C -0.0437(6) -0.0425(4) 0.1122(5) 0.102(3) Uani 1 1 d . . .
H87A H -0.0652 -0.0281 0.1425 0.153 Uiso 1 1 calc R . .
H87B H -0.0202 -0.0712 0.1237 0.153 Uiso 1 1 calc R . .
H87C H -0.0872 -0.0660 0.0730 0.153 Uiso 1 1 calc R . .
C911 C 0.1906(7) 0.8302(7) 0.1595(5) 0.119(4) Uani 1 1 d D . .
C912 C 0.2008(8) 0.8900(7) 0.1531(5) 0.126(5) Uani 1 1 d D . .
H912 H 0.2425 0.9128 0.1404 0.151 Uiso 1 1 calc R . .
C913 C 0.1485(9) 0.9157(5) 0.1656(5) 0.115(5) Uani 1 1 d D . .
H913 H 0.1555 0.9564 0.1608 0.139 Uiso 1 1 calc R . .
C914 C 0.0867(8) 0.8852(6) 0.1846(5) 0.112(4) Uani 1 1 d D . .
H914 H 0.0517 0.9036 0.1929 0.135 Uiso 1 1 calc R . .
C915 C 0.0797(7) 0.8258(6) 0.1907(5) 0.115(4) Uani 1 1 d D . .
H915 H 0.0380 0.8027 0.2033 0.138 Uiso 1 1 calc R . .
C916 C 0.1306(7) 0.7988(6) 0.1794(6) 0.116(4) Uani 1 1 d D . .
H916 H 0.1245 0.7587 0.1853 0.139 Uiso 1 1 calc R . .
C917 C 0.2474(9) 0.8027(9) 0.1455(7) 0.204(8) Uani 1 1 d D . .
H91A H 0.2339 0.7609 0.1523 0.307 Uiso 1 1 calc R . .
H91B H 0.3027 0.8330 0.1718 0.307 Uiso 1 1 calc R . .
H91C H 0.2426 0.7963 0.1034 0.307 Uiso 1 1 calc R . .
C921 C 0.5404(5) 0.2861(5) 0.1885(4) 0.084(3) Uani 1 1 d D . .
C922 C 0.5512(7) 0.2350(5) 0.2029(6) 0.115(4) Uani 1 1 d D . .
H922 H 0.5742 0.2126 0.1812 0.138 Uiso 1 1 calc R . .
C923 C 0.5292(8) 0.2158(7) 0.2483(7) 0.168(8) Uani 1 1 d D . .
H923 H 0.5429 0.1826 0.2570 0.202 Uiso 1 1 calc R . .
C924 C 0.4905(9) 0.2375(7) 0.2830(7) 0.213(12) Uani 1 1 d D . .
H924 H 0.4733 0.2214 0.3123 0.256 Uiso 1 1 calc R . .
C925 C 0.4823(9) 0.2884(8) 0.2652(6) 0.163(7) Uani 1 1 d D . .
H925 H 0.4569 0.3088 0.2861 0.195 Uiso 1 1 calc R . .
C926 C 0.5043(7) 0.3149(5) 0.2230(5) 0.119(4) Uani 1 1 d D . .
H926 H 0.4954 0.3511 0.2174 0.143 Uiso 1 1 calc R . .
C927 C 0.5639(7) 0.3117(5) 0.1431(4) 0.108(4) Uani 1 1 d D . .
H92A H 0.5499 0.3480 0.1420 0.163 Uiso 1 1 calc R . .
H92B H 0.5356 0.2774 0.1036 0.163 Uiso 1 1 calc R . .
H92C H 0.6220 0.3268 0.1531 0.163 Uiso 1 1 calc R . .
C931 C 0.1751(8) 0.1340(6) 0.7836(6) 0.124(4) Uani 1 1 d D . .
C932 C 0.1897(9) 0.1154(7) 0.7293(7) 0.134(5) Uani 1 1 d D . .
H932 H 0.2318 0.1026 0.7289 0.160 Uiso 1 1 calc R . .
C933 C 0.1402(11) 0.1163(7) 0.6765(7) 0.160(6) Uani 1 1 d D . .
H933 H 0.1539 0.1062 0.6418 0.191 Uiso 1 1 calc R . .
C934 C 0.0748(12) 0.1297(8) 0.6683(9) 0.187(8) Uani 1 1 d D . .
H934 H 0.0415 0.1277 0.6310 0.224 Uiso 1 1 calc R . .
C935 C 0.0651(9) 0.1469(6) 0.7234(7) 0.134(5) Uani 1 1 d D . .
H935 H 0.0222 0.1589 0.7227 0.161 Uiso 1 1 calc R . .
C936 C 0.1085(7) 0.1491(5) 0.7786(6) 0.111(4) Uani 1 1 d D . .
H936 H 0.0941 0.1604 0.8127 0.133 Uiso 1 1 calc R . .
C937 C 0.2231(7) 0.1350(6) 0.8413(6) 0.163(6) Uani 1 1 d D . .
H93A H 0.2665 0.1237 0.8363 0.245 Uiso 1 1 calc R . .
H93B H 0.1888 0.1035 0.8551 0.245 Uiso 1 1 calc R . .
H93C H 0.2461 0.1786 0.8710 0.245 Uiso 1 1 calc R . .
C941 C 0.8979(9) 0.0987(7) 0.4211(7) 0.149(5) Uani 1 1 d D . .
C942 C 0.9218(10) 0.1659(7) 0.4390(8) 0.173(7) Uani 1 1 d D . .
H942 H 0.8880 0.1831 0.4203 0.208 Uiso 1 1 calc R . .
C943 C 0.9972(11) 0.2080(7) 0.4853(9) 0.206(9) Uani 1 1 d D . .
H943 H 1.0110 0.2530 0.4933 0.247 Uiso 1 1 calc R . .
C944 C 1.0551(14) 0.1938(8) 0.5216(9) 0.39(3) Uani 1 1 d D . .
H944 H 1.1029 0.2236 0.5544 0.474 Uiso 1 1 calc R . .
C945 C 1.0258(13) 0.1255(10) 0.4980(11) 0.299(17) Uani 1 1 d D . .
H945 H 1.0589 0.1082 0.5175 0.359 Uiso 1 1 calc R . .
C946 C 0.9552(12) 0.0792(8) 0.4503(9) 0.232(12) Uani 1 1 d D . .
H946 H 0.9460 0.0350 0.4376 0.278 Uiso 1 1 calc R . .
C947 C 0.8190(9) 0.0548(7) 0.3710(7) 0.188(7) Uani 1 1 d D . .
H94A H 0.7907 0.0805 0.3593 0.282 Uiso 1 1 calc R . .
H94B H 0.7862 0.0221 0.3846 0.282 Uiso 1 1 calc R . .
H94C H 0.8286 0.0331 0.3363 0.282 Uiso 1 1 calc R . .
C951 C 0.9646(13) 0.3187(14) 0.7326(9) 0.55(5) Uani 1 1 d D . .
C952 C 0.8875(8) 0.3188(7) 0.7159(9) 0.31(2) Uani 1 1 d D . .
H952 H 0.8503 0.2930 0.6763 0.375 Uiso 1 1 calc R . .
C953 C 0.8640(15) 0.3549(10) 0.7551(12) 0.61(5) Uani 1 1 d D . .
H953 H 0.8219 0.3657 0.7381 0.731 Uiso 1 1 calc R . .
C954 C 0.8993(14) 0.3764(10) 0.8185(11) 0.39(3) Uani 1 1 d D . .
H954 H 0.8778 0.3908 0.8471 0.474 Uiso 1 1 calc R . .
C955 C 0.9722(18) 0.3720(19) 0.8301(11) 0.44(3) Uani 1 1 d DU . .
H955 H 1.0012 0.3851 0.8719 0.528 Uiso 1 1 calc R . .
C956 C 1.0125(10) 0.3527(10) 0.7948(9) 0.52(4) Uani 1 1 d D . .
H956 H 1.0675 0.3616 0.8107 0.629 Uiso 1 1 calc R . .
C957 C 0.9994(11) 0.2918(10) 0.6904(10) 0.33(2) Uani 1 1 d D . .
H95A H 0.9605 0.2736 0.6492 0.490 Uiso 1 1 calc R . .
H95B H 1.0115 0.2576 0.7015 0.490 Uiso 1 1 calc R . .
H95C H 1.0489 0.3266 0.6929 0.490 Uiso 1 1 calc R . .
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
C11 C1 C43 109.8(6) . . ?
C11 C1 H1A 109.7 . . ?
C43 C1 H1A 109.7 . . ?
C11 C1 H1B 109.7 . . ?
C43 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C16 C11 C12 117.1(7) . . ?
C16 C11 C1 120.4(6) . . ?
C12 C11 C1 122.3(7) . . ?
O12 C12 C13 120.7(6) . . ?
O12 C12 C11 118.0(6) . . ?
C13 C12 C11 121.3(7) . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 C2 120.7(7) . . ?
C14 C13 C2 118.9(6) . . ?
C13 C14 C15 118.7(7) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 119.4(7) . . ?
C16 C15 N11 118.1(7) . . ?
C14 C15 N11 122.4(7) . . ?
C11 C16 C15 123.0(7) . . ?
C11 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C12 O12 C121 112.5(8) . . ?
C12' C121 O12 123.3(17) . . ?
C12' C121 C122 21(3) . . ?
O12 C121 C122 131(2) . . ?
C12' C121 H12A 124.0 . . ?
O12 C121 H12A 104.6 . . ?
C122 C121 H12A 104.6 . . ?
C12' C121 H12B 89.8 . . ?
O12 C121 H12B 104.6 . . ?
C122 C121 H12B 104.6 . . ?
H12A C121 H12B 105.7 . . ?
C12' C121 H12C 106.5 . . ?
O12 C121 H12C 106.5 . . ?
C122 C121 H12C 115.7 . . ?
H12A C121 H12C 83.3 . . ?
H12B C121 H12C 22.9 . . ?
C12' C121 H12D 106.5 . . ?
O12 C121 H12D 106.5 . . ?
C122 C121 H12D 85.5 . . ?
H12A C121 H12D 25.3 . . ?
H12B C121 H12D 127.4 . . ?
H12C C121 H12D 106.5 . . ?
C123 C122 C121 95(4) . . ?
C123 C122 H12E 112.8 . . ?
C121 C122 H12E 112.8 . . ?
C123 C122 H12F 112.8 . . ?
C121 C122 H12F 112.8 . . ?
H12E C122 H12F 110.2 . . ?
C121 C12' C123 143(3) . . ?
C121 C12' H12G 101.2 . . ?
C123 C12' H12G 101.2 . . ?
C121 C12' H12H 101.2 . . ?
C123 C12' H12H 101.2 . . ?
H12G C12' H12H 104.5 . . ?
C12' C123 C122 37(3) . . ?
C12' C123 C124 133(3) . . ?
C122 C123 C124 111(5) . . ?
C12' C123 C12" 104(3) . . ?
C122 C123 C12" 107(4) . . ?
C124 C123 C12" 41.6(15) . . ?
C12' C123 H12I 73.2 . . ?
C122 C123 H12I 109.5 . . ?
C124 C123 H12I 109.5 . . ?
C12" C123 H12I 72.5 . . ?
C12' C123 H12J 113.8 . . ?
C122 C123 H12J 109.5 . . ?
C124 C123 H12J 109.5 . . ?
C12" C123 H12J 140.6 . . ?
H12I C123 H12J 108.1 . . ?
C12' C123 H12K 110.9 . . ?
C122 C123 H12K 136.6 . . ?
C124 C123 H12K 111.7 . . ?
C12" C123 H12K 110.9 . . ?
H12I C123 H12K 64.2 . . ?
H12J C123 H12K 45.9 . . ?
C12' C123 H12L 110.9 . . ?
C122 C123 H12L 75.5 . . ?
C124 C123 H12L 72.0 . . ?
C12" C123 H12L 110.9 . . ?
H12I C123 H12L 173.1 . . ?
H12J C123 H12L 65.4 . . ?
H12K C123 H12L 108.9 . . ?
C125 C124 C123 115(3) . . ?
C125 C124 H12M 108.5 . . ?
C123 C124 H12M 108.5 . . ?
C125 C124 H12N 108.5 . . ?
C123 C124 H12N 108.5 . . ?
H12M C124 H12N 107.5 . . ?
C125 C12" C123 110(3) . . ?
C125 C12" H12O 109.7 . . ?
C123 C12" H12O 109.7 . . ?
C125 C12" H12P 109.7 . . ?
C123 C12" H12P 109.7 . . ?
H12O C12" H12P 108.2 . . ?
C124 C125 C12" 42.9(18) . . ?
C124 C125 H12Q 109.5 . . ?
C12" C125 H12Q 129.1 . . ?
C124 C125 H12R 109.5 . . ?
C12" C125 H12R 66.9 . . ?
H12Q C125 H12R 109.5 . . ?
C124 C125 H12S 109.5 . . ?
C12" C125 H12S 119.7 . . ?
H12Q C125 H12S 109.5 . . ?
H12R C125 H12S 109.5 . . ?
C124 C125 H12T 125.5 . . ?
C12" C125 H12T 109.5 . . ?
H12Q C125 H12T 43.8 . . ?
H12R C125 H12T 65.7 . . ?
H12S C125 H12T 123.6 . . ?
C124 C125 H12U 123.3 . . ?
C12" C125 H12U 109.5 . . ?
H12Q C125 H12U 119.9 . . ?
H12R C125 H12U 79.4 . . ?
H12S C125 H12U 30.1 . . ?
H12T C125 H12U 109.5 . . ?
C124 C125 H12V 66.6 . . ?
C12" C125 H12V 109.5 . . ?
H12Q C125 H12V 66.0 . . ?
H12R C125 H12V 171.1 . . ?
H12S C125 H12V 79.4 . . ?
H12T C125 H12V 109.5 . . ?
H12U C125 H12V 109.5 . . ?
C17 N11 C15 129.4(7) . . ?
C17 N11 H11 115.3 . . ?
C15 N11 H11 115.3 . . ?
O17 C17 N11 123.0(8) . . ?
O17 C17 N12 121.2(7) . . ?
N11 C17 N12 115.7(7) . . ?
C17 N12 S1 123.6(5) . . ?
C17 N12 H12 118.2 . . ?
S1 N12 H12 118.2 . . ?
O12S S1 O11S 118.6(3) . . ?
O12S S1 N12 104.8(3) . . ?
O11S S1 N12 109.0(3) . . ?
O12S S1 C171 111.5(4) . . ?
O11S S1 C171 107.2(3) . . ?
N12 S1 C171 104.8(3) . . ?
C176 C171 C172 120.5(7) . . ?
C176 C171 S1 122.3(6) . . ?
C172 C171 S1 117.3(6) . . ?
C173 C172 C171 117.6(8) . . ?
C173 C172 H172 121.2 . . ?
C171 C172 H172 121.2 . . ?
C174 C173 C172 123.2(8) . . ?
C174 C173 H173 118.4 . . ?
C172 C173 H173 118.4 . . ?
C173 C174 C175 117.8(8) . . ?
C173 C174 C177 123.5(8) . . ?
C175 C174 C177 118.6(8) . . ?
C176 C175 C174 120.7(8) . . ?
C176 C175 H175 119.6 . . ?
C174 C175 H175 119.6 . . ?
C175 C176 C171 120.2(8) . . ?
C175 C176 H176 119.9 . . ?
C171 C176 H176 119.9 . . ?
C174 C177 H17A 109.5 . . ?
C174 C177 H17B 109.5 . . ?
H17A C177 H17B 109.5 . . ?
C174 C177 H17C 109.5 . . ?
H17A C177 H17C 109.5 . . ?
H17B C177 H17C 109.5 . . ?
C13 C2 C21 110.6(6) . . ?
C13 C2 H2A 109.5 . . ?
C21 C2 H2A 109.5 . . ?
C13 C2 H2B 109.5 . . ?
C21 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C22 C21 C26 120.2(6) . . ?
C22 C21 C2 121.2(6) . . ?
C26 C21 C2 118.5(7) . . ?
C21 C22 O22 120.2(7) . . ?
C21 C22 C23 120.3(7) . . ?
O22 C22 C23 119.5(6) . . ?
C22 C23 C24 118.5(7) . . ?
C22 C23 C3 122.5(7) . . ?
C24 C23 C3 118.9(7) . . ?
C25 C24 C23 121.8(7) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 N21 123.9(7) . . ?
C24 C25 C26 119.4(7) . . ?
N21 C25 C26 116.6(6) . . ?
C21 C26 C25 119.3(7) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C22 O22 C221 113.0(5) . . ?
O22 C221 C222 110.1(6) . . ?
O22 C221 H22A 109.6 . . ?
C222 C221 H22A 109.6 . . ?
O22 C221 H22B 109.6 . . ?
C222 C221 H22B 109.6 . . ?
H22A C221 H22B 108.2 . . ?
C221 C222 C223 112.8(9) . . ?
C221 C222 H22C 109.0 . . ?
C223 C222 H22C 109.0 . . ?
C221 C222 H22D 109.0 . . ?
C223 C222 H22D 109.0 . . ?
H22C C222 H22D 107.8 . . ?
C222 C223 C224 110.3(10) . . ?
C222 C223 H22E 109.6 . . ?
C224 C223 H22E 109.6 . . ?
C222 C223 H22F 109.6 . . ?
C224 C223 H22F 109.6 . . ?
H22E C223 H22F 108.1 . . ?
C225 C224 C223 129(2) . . ?
C225 C224 H22G 105.0 . . ?
C223 C224 H22G 105.0 . . ?
C225 C224 H22H 105.0 . . ?
C223 C224 H22H 105.0 . . ?
H22G C224 H22H 105.8 . . ?
C224 C225 H22I 109.5 . . ?
C224 C225 H22J 109.5 . . ?
H22I C225 H22J 109.5 . . ?
C224 C225 H22K 109.5 . . ?
H22I C225 H22K 109.5 . . ?
H22J C225 H22K 109.5 . . ?
C27 N21 C25 123.2(6) . . ?
C27 N21 H21 118.4 . . ?
C25 N21 H21 118.4 . . ?
O27 C27 N21 125.3(7) . . ?
O27 C27 N22 123.0(6) . . ?
N21 C27 N22 111.6(7) . . ?
C27 N22 S2 120.0(5) . . ?
C27 N22 H22 120.0 . . ?
S2 N22 H22 120.0 . . ?
O21S S2 O22S 119.3(3) . . ?
O21S S2 N22 103.7(3) . . ?
O22S S2 N22 107.6(3) . . ?
O21S S2 C271 111.5(4) . . ?
O22S S2 C271 109.4(3) . . ?
N22 S2 C271 104.0(3) . . ?
C276 C271 C272 119.8(8) . . ?
C276 C271 S2 120.7(6) . . ?
C272 C271 S2 119.5(7) . . ?
C273 C272 C271 118.7(9) . . ?
C273 C272 H272 120.6 . . ?
C271 C272 H272 120.6 . . ?
C272 C273 C274 123.2(10) . . ?
C272 C273 H273 118.4 . . ?
C274 C273 H273 118.4 . . ?
C273 C274 C275 118.8(9) . . ?
C273 C274 C277 122.0(11) . . ?
C275 C274 C277 119.1(11) . . ?
C274 C275 C276 119.6(9) . . ?
C274 C275 H275 120.2 . . ?
C276 C275 H275 120.2 . . ?
C271 C276 C275 119.6(8) . . ?
C271 C276 H276 120.2 . . ?
C275 C276 H276 120.2 . . ?
C274 C277 H27A 109.5 . . ?
C274 C277 H27B 109.5 . . ?
H27A C277 H27B 109.5 . . ?
C274 C277 H27C 109.5 . . ?
H27A C277 H27C 109.5 . . ?
H27B C277 H27C 109.5 . . ?
C23 C3 C31 110.6(5) . . ?
C23 C3 H3A 109.5 . . ?
C31 C3 H3A 109.5 . . ?
C23 C3 H3B 109.5 . . ?
C31 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C36 C31 C32 118.0(7) . . ?
C36 C31 C3 121.6(6) . . ?
C32 C31 C3 120.2(7) . . ?
C33 C32 O32 120.5(6) . . ?
C33 C32 C31 120.8(7) . . ?
O32 C32 C31 118.8(6) . . ?
C32 C33 C34 119.5(6) . . ?
C32 C33 C4 119.5(7) . . ?
C34 C33 C4 120.6(6) . . ?
C33 C34 C35 120.0(6) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 119.7(7) . . ?
C36 C35 N31 117.7(6) . . ?
C34 C35 N31 122.5(6) . . ?
C31 C36 C35 121.9(7) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C32 O32 C321 114.7(5) . . ?
O32 C321 C322 109.5(6) . . ?
O32 C321 H32A 109.8 . . ?
C322 C321 H32A 109.8 . . ?
O32 C321 H32B 109.8 . . ?
C322 C321 H32B 109.8 . . ?
H32A C321 H32B 108.2 . . ?
C321 C322 C323 111.7(6) . . ?
C321 C322 H32C 109.3 . . ?
C323 C322 H32C 109.3 . . ?
C321 C322 H32D 109.3 . . ?
C323 C322 H32D 109.3 . . ?
H32C C322 H32D 107.9 . . ?
C322 C323 C324 115.1(7) . . ?
C322 C323 H32E 108.5 . . ?
C324 C323 H32E 108.5 . . ?
C322 C323 H32F 108.5 . . ?
C324 C323 H32F 108.5 . . ?
H32E C323 H32F 107.5 . . ?
C325 C324 C323 113.2(7) . . ?
C325 C324 H32G 108.9 . . ?
C323 C324 H32G 108.9 . . ?
C325 C324 H32H 108.9 . . ?
C323 C324 H32H 108.9 . . ?
H32G C324 H32H 107.7 . . ?
C324 C325 H32I 109.5 . . ?
C324 C325 H32J 109.5 . . ?
H32I C325 H32J 109.5 . . ?
C324 C325 H32K 109.5 . . ?
H32I C325 H32K 109.5 . . ?
H32J C325 H32K 109.5 . . ?
C37 N31 C35 130.4(6) . . ?
C37 N31 H31 114.8 . . ?
C35 N31 H31 114.8 . . ?
O37 C37 N31 123.6(7) . . ?
O37 C37 N32 122.0(7) . . ?
N31 C37 N32 114.4(7) . . ?
C37 N32 S3 124.1(5) . . ?
C37 N32 H32 118.0 . . ?
S3 N32 H32 118.0 . . ?
O32S S3 O31S 119.3(3) . . ?
O32S S3 N32 104.0(3) . . ?
O31S S3 N32 109.0(3) . . ?
O32S S3 C371 110.5(4) . . ?
O31S S3 C371 108.0(3) . . ?
N32 S3 C371 105.1(3) . . ?
C376 C371 C372 119.3(8) . . ?
C376 C371 S3 121.3(6) . . ?
C372 C371 S3 119.4(6) . . ?
C373 C372 C371 118.2(8) . . ?
C373 C372 H372 120.9 . . ?
C371 C372 H372 120.9 . . ?
C374 C373 C372 123.0(8) . . ?
C374 C373 H373 118.5 . . ?
C372 C373 H373 118.5 . . ?
C373 C374 C375 117.8(9) . . ?
C373 C374 C377 120.3(9) . . ?
C375 C374 C377 121.9(10) . . ?
C374 C375 C376 122.2(9) . . ?
C374 C375 H375 118.9 . . ?
C376 C375 H375 118.9 . . ?
C371 C376 C375 119.6(8) . . ?
C371 C376 H376 120.2 . . ?
C375 C376 H376 120.2 . . ?
C374 C377 H37A 109.5 . . ?
C374 C377 H37B 109.5 . . ?
H37A C377 H37B 109.5 . . ?
C374 C377 H37C 109.5 . . ?
H37A C377 H37C 109.5 . . ?
H37B C377 H37C 109.5 . . ?
C33 C4 C41 111.6(6) . . ?
C33 C4 H4A 109.3 . . ?
C41 C4 H4A 109.3 . . ?
C33 C4 H4B 109.3 . . ?
C41 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C46 C41 C42 118.7(7) . . ?
C46 C41 C4 118.7(7) . . ?
C42 C41 C4 122.5(7) . . ?
O42 C42 C41 118.9(7) . . ?
O42 C42 C43 120.3(7) . . ?
C41 C42 C43 120.7(7) . . ?
C44 C43 C42 117.6(7) . . ?
C44 C43 C1 120.6(7) . . ?
C42 C43 C1 121.6(7) . . ?
C45 C44 C43 122.7(7) . . ?
C45 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C44 C45 N41 124.8(7) . . ?
C44 C45 C46 117.0(7) . . ?
N41 C45 C46 118.2(7) . . ?
C41 C46 C45 122.1(7) . . ?
C41 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C42 O42 C421 108.7(5) . . ?
O42 C421 C422 109.0(6) . . ?
O42 C421 H42A 109.9 . . ?
C422 C421 H42A 109.9 . . ?
O42 C421 H42B 109.9 . . ?
C422 C421 H42B 109.9 . . ?
H42A C421 H42B 108.3 . . ?
C423 C422 C421 116.2(8) . . ?
C423 C422 H42C 108.2 . . ?
C421 C422 H42C 108.2 . . ?
C423 C422 H42D 108.2 . . ?
C421 C422 H42D 108.2 . . ?
H42C C422 H42D 107.4 . . ?
C422 C423 C424 114.0(8) . . ?
C422 C423 H42E 108.8 . . ?
C424 C423 H42E 108.8 . . ?
C422 C423 H42F 108.8 . . ?
C424 C423 H42F 108.8 . . ?
H42E C423 H42F 107.6 . . ?
C425 C424 C423 114.0(9) . . ?
C425 C424 H42G 108.8 . . ?
C423 C424 H42G 108.8 . . ?
C425 C424 H42H 108.8 . . ?
C423 C424 H42H 108.8 . . ?
H42G C424 H42H 107.6 . . ?
C424 C425 H42I 109.5 . . ?
C424 C425 H42J 109.5 . . ?
H42I C425 H42J 109.5 . . ?
C424 C425 H42K 109.5 . . ?
H42I C425 H42K 109.5 . . ?
H42J C425 H42K 109.5 . . ?
C47 N41 C45 126.1(7) . . ?
C47 N41 H41 116.9 . . ?
C45 N41 H41 116.9 . . ?
O47 C47 N41 125.7(8) . . ?
O47 C47 N42 123.3(7) . . ?
N41 C47 N42 111.0(7) . . ?
C47 N42 S4 121.1(5) . . ?
C47 N42 H42 119.4 . . ?
S4 N42 H42 119.4 . . ?
O42S S4 O41S 119.0(3) . . ?
O42S S4 N42 103.8(3) . . ?
O41S S4 N42 108.9(3) . . ?
O42S S4 C471 110.3(4) . . ?
O41S S4 C471 108.2(4) . . ?
N42 S4 C471 105.8(3) . . ?
C472 C471 C476 120.9(7) . . ?
C472 C471 S4 119.6(6) . . ?
C476 C471 S4 119.4(6) . . ?
C471 C472 C473 119.3(8) . . ?
C471 C472 H472 120.3 . . ?
C473 C472 H472 120.3 . . ?
C474 C473 C472 120.6(8) . . ?
C474 C473 H473 119.7 . . ?
C472 C473 H473 119.7 . . ?
C475 C474 C473 118.4(8) . . ?
C475 C474 C477 120.9(8) . . ?
C473 C474 C477 120.7(8) . . ?
C476 C475 C474 122.6(9) . . ?
C476 C475 H475 118.7 . . ?
C474 C475 H475 118.7 . . ?
C475 C476 C471 117.9(8) . . ?
C475 C476 H476 121.0 . . ?
C471 C476 H476 121.0 . . ?
C474 C477 H47A 109.5 . . ?
C474 C477 H47B 109.5 . . ?
H47A C477 H47B 109.5 . . ?
C474 C477 H47C 109.5 . . ?
H47A C477 H47C 109.5 . . ?
H47B C477 H47C 109.5 . . ?
C83 C5 C51 110.9(6) . . ?
C83 C5 H5A 109.5 . . ?
C51 C5 H5A 109.5 . . ?
C83 C5 H5B 109.5 . . ?
C51 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C52 C51 C56 119.3(6) . . ?
C52 C51 C5 123.3(7) . . ?
C56 C51 C5 117.3(7) . . ?
O52 C52 C51 119.3(6) . . ?
O52 C52 C53 118.8(7) . . ?
C51 C52 C53 121.8(7) . . ?
C54 C53 C52 117.4(7) . . ?
C54 C53 C6 120.5(6) . . ?
C52 C53 C6 122.1(7) . . ?
C55 C54 C53 121.8(7) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 120.5(7) . . ?
C54 C55 N51 118.4(6) . . ?
C56 C55 N51 121.1(7) . . ?
C55 C56 C51 119.2(7) . . ?
C55 C56 H56 120.4 . . ?
C51 C56 H56 120.4 . . ?
C52 O52 C521 115.5(6) . . ?
O52 C521 C522 114.8(7) . . ?
O52 C521 H52A 108.6 . . ?
C522 C521 H52A 108.6 . . ?
O52 C521 H52B 108.6 . . ?
C522 C521 H52B 108.6 . . ?
H52A C521 H52B 107.6 . . ?
C523 C522 C521 113.0(7) . . ?
C523 C522 H52C 109.0 . . ?
C521 C522 H52C 109.0 . . ?
C523 C522 H52D 109.0 . . ?
C521 C522 H52D 109.0 . . ?
H52C C522 H52D 107.8 . . ?
C522 C523 C524 113.3(7) . . ?
C522 C523 H52E 108.9 . . ?
C524 C523 H52E 108.9 . . ?
C522 C523 H52F 108.9 . . ?
C524 C523 H52F 108.9 . . ?
H52E C523 H52F 107.7 . . ?
C523 C524 C525 113.5(8) . . ?
C523 C524 H52G 108.9 . . ?
C525 C524 H52G 108.9 . . ?
C523 C524 H52H 108.9 . . ?
C525 C524 H52H 108.9 . . ?
H52G C524 H52H 107.7 . . ?
C524 C525 H52I 109.5 . . ?
C524 C525 H52J 109.5 . . ?
H52I C525 H52J 109.5 . . ?
C524 C525 H52K 109.5 . . ?
H52I C525 H52K 109.5 . . ?
H52J C525 H52K 109.5 . . ?
C57 N51 C55 128.0(6) . . ?
C57 N51 H51 116.0 . . ?
C55 N51 H51 116.0 . . ?
O57 C57 N51 124.4(7) . . ?
O57 C57 N52 122.3(7) . . ?
N51 C57 N52 113.3(7) . . ?
C57 N52 C571 123.5(6) . . ?
C57 N52 H52 118.2 . . ?
C571 N52 H52 118.2 . . ?
C576 C571 C572 118.3(7) . . ?
C576 C571 N52 119.4(7) . . ?
C572 C571 N52 122.2(7) . . ?
C571 C572 C573 119.0(8) . . ?
C571 C572 H572 120.5 . . ?
C573 C572 H572 120.5 . . ?
C574 C573 C572 123.1(8) . . ?
C574 C573 H573 118.5 . . ?
C572 C573 H573 118.5 . . ?
C573 C574 C575 117.7(8) . . ?
C573 C574 C577 121.4(8) . . ?
C575 C574 C577 120.9(8) . . ?
C574 C575 C576 121.7(8) . . ?
C574 C575 H575 119.2 . . ?
C576 C575 H575 119.2 . . ?
C571 C576 C575 120.1(8) . . ?
C571 C576 H576 119.9 . . ?
C575 C576 H576 119.9 . . ?
C574 C577 H57A 109.5 . . ?
C574 C577 H57B 109.5 . . ?
H57A C577 H57B 109.5 . . ?
C574 C577 H57C 109.5 . . ?
H57A C577 H57C 109.5 . . ?
H57B C577 H57C 109.5 . . ?
C53 C6 C61 111.9(6) . . ?
C53 C6 H6A 109.2 . . ?
C61 C6 H6A 109.2 . . ?
C53 C6 H6B 109.2 . . ?
C61 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C66 C61 C62 118.5(6) . . ?
C66 C61 C6 119.7(6) . . ?
C62 C61 C6 121.8(6) . . ?
O62 C62 C63 119.8(6) . . ?
O62 C62 C61 119.4(6) . . ?
C63 C62 C61 120.8(7) . . ?
C64 C63 C62 118.3(6) . . ?
C64 C63 C7 119.0(6) . . ?
C62 C63 C7 122.6(7) . . ?
C63 C64 C65 121.8(6) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C64 C65 C66 118.1(7) . . ?
C64 C65 N61 115.5(6) . . ?
C66 C65 N61 126.1(6) . . ?
C61 C66 C65 121.7(7) . . ?
C61 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C62 O62 C621 114.8(6) . . ?
O62 C621 C622 113.8(7) . . ?
O62 C621 H62A 108.8 . . ?
C622 C621 H62A 108.8 . . ?
O62 C621 H62B 108.8 . . ?
C622 C621 H62B 108.8 . . ?
H62A C621 H62B 107.7 . . ?
C623 C622 C621 113.3(8) . . ?
C623 C622 H62C 108.9 . . ?
C621 C622 H62C 108.9 . . ?
C623 C622 H62D 108.9 . . ?
C621 C622 H62D 108.9 . . ?
H62C C622 H62D 107.7 . . ?
C622 C623 C624 113.5(10) . . ?
C622 C623 H62E 108.9 . . ?
C624 C623 H62E 108.9 . . ?
C622 C623 H62F 108.9 . . ?
C624 C623 H62F 108.9 . . ?
H62E C623 H62F 107.7 . . ?
C625 C624 C623 114.2(13) . . ?
C625 C624 H62G 108.7 . . ?
C623 C624 H62G 108.7 . . ?
C625 C624 H62H 108.7 . . ?
C623 C624 H62H 108.7 . . ?
H62G C624 H62H 107.6 . . ?
C624 C625 H62I 109.5 . . ?
C624 C625 H62J 109.5 . . ?
H62I C625 H62J 109.5 . . ?
C624 C625 H62K 109.5 . . ?
H62I C625 H62K 109.5 . . ?
H62J C625 H62K 109.5 . . ?
C67 N61 C65 128.9(6) . . ?
C67 N61 H61 115.6 . . ?
C65 N61 H61 115.6 . . ?
O67 C67 N62 123.7(7) . . ?
O67 C67 N61 122.5(7) . . ?
N62 C67 N61 113.7(7) . . ?
C67 N62 C671 128.9(7) . . ?
C67 N62 H62 115.5 . . ?
C671 N62 H62 115.5 . . ?
C676 C671 C672 118.1(7) . . ?
C676 C671 N62 117.8(7) . . ?
C672 C671 N62 124.1(8) . . ?
C671 C672 C673 118.9(9) . . ?
C671 C672 H672 120.5 . . ?
C673 C672 H672 120.5 . . ?
C674 C673 C672 123.5(9) . . ?
C674 C673 H673 118.2 . . ?
C672 C673 H673 118.2 . . ?
C673 C674 C675 117.4(8) . . ?
C673 C674 C677 124.2(9) . . ?
C675 C674 C677 118.3(9) . . ?
C676 C675 C674 119.8(9) . . ?
C676 C675 H675 120.1 . . ?
C674 C675 H675 120.1 . . ?
C671 C676 C675 121.8(8) . . ?
C671 C676 H676 119.1 . . ?
C675 C676 H676 119.1 . . ?
C674 C677 H67A 109.5 . . ?
C674 C677 H67B 109.5 . . ?
H67A C677 H67B 109.5 . . ?
C674 C677 H67C 109.5 . . ?
H67A C677 H67C 109.5 . . ?
H67B C677 H67C 109.5 . . ?
C63 C7 C71 111.5(6) . . ?
C63 C7 H7A 109.3 . . ?
C71 C7 H7A 109.3 . . ?
C63 C7 H7B 109.3 . . ?
C71 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C72 C71 C76 119.8(7) . . ?
C72 C71 C7 120.8(7) . . ?
C76 C71 C7 119.3(6) . . ?
O72 C72 C71 119.2(7) . . ?
O72 C72 C73 118.9(7) . . ?
C71 C72 C73 121.8(7) . . ?
C74 C73 C72 116.9(7) . . ?
C74 C73 C8 121.0(7) . . ?
C72 C73 C8 122.0(7) . . ?
C75 C74 C73 123.0(7) . . ?
C75 C74 H74 118.5 . . ?
C73 C74 H74 118.5 . . ?
C74 C75 C76 119.6(7) . . ?
C74 C75 N71 118.9(7) . . ?
C76 C75 N71 121.4(7) . . ?
C75 C76 C71 118.7(7) . . ?
C75 C76 H76 120.6 . . ?
C71 C76 H76 120.6 . . ?
C72 O72 C721 114.9(6) . . ?
O72 C721 C722 109.4(7) . . ?
O72 C721 H72A 109.8 . . ?
C722 C721 H72A 109.8 . . ?
O72 C721 H72B 109.8 . . ?
C722 C721 H72B 109.8 . . ?
H72A C721 H72B 108.2 . . ?
C721 C722 C723 112.5(9) . . ?
C721 C722 H72C 109.1 . . ?
C723 C722 H72C 109.1 . . ?
C721 C722 H72D 109.1 . . ?
C723 C722 H72D 109.1 . . ?
H72C C722 H72D 107.8 . . ?
C724 C723 C722 114.6(15) . . ?
C724 C723 H72E 108.6 . . ?
C722 C723 H72E 108.6 . . ?
C724 C723 H72F 108.6 . . ?
C722 C723 H72F 108.6 . . ?
H72E C723 H72F 107.6 . . ?
C725 C724 C723 117.0(19) . . ?
C725 C724 H72G 108.1 . . ?
C723 C724 H72G 108.1 . . ?
C725 C724 H72H 108.1 . . ?
C723 C724 H72H 108.1 . . ?
H72G C724 H72H 107.3 . . ?
C724 C725 H72I 109.5 . . ?
C724 C725 H72J 109.5 . . ?
H72I C725 H72J 109.5 . . ?
C724 C725 H72K 109.5 . . ?
H72I C725 H72K 109.5 . . ?
H72J C725 H72K 109.5 . . ?
C77 N71 C75 130.0(6) . . ?
C77 N71 H71 115.0 . . ?
C75 N71 H71 115.0 . . ?
O77 C77 N71 124.6(7) . . ?
O77 C77 N72 122.1(7) . . ?
N71 C77 N72 113.3(7) . . ?
C77 N72 C771 126.3(6) . . ?
C77 N72 H72 116.9 . . ?
C771 N72 H72 116.9 . . ?
C772 C771 N72 118.6(7) . . ?
C772 C771 C776 118.0(8) . . ?
N72 C771 C776 123.3(7) . . ?
C773 C772 C771 120.2(8) . . ?
C773 C772 H772 119.9 . . ?
C771 C772 H772 119.9 . . ?
C774 C773 C772 122.1(8) . . ?
C774 C773 H773 119.0 . . ?
C772 C773 H773 119.0 . . ?
C775 C774 C773 116.9(8) . . ?
C775 C774 C777 122.1(9) . . ?
C773 C774 C777 121.0(9) . . ?
C774 C775 C776 122.9(9) . . ?
C774 C775 H775 118.5 . . ?
C776 C775 H775 118.5 . . ?
C775 C776 C771 119.9(8) . . ?
C775 C776 H776 120.0 . . ?
C771 C776 H776 120.0 . . ?
C774 C777 H77A 109.5 . . ?
C774 C777 H77B 109.5 . . ?
H77A C777 H77B 109.5 . . ?
C774 C777 H77C 109.5 . . ?
H77A C777 H77C 109.5 . . ?
H77B C777 H77C 109.5 . . ?
C73 C8 C81 110.7(5) . . ?
C73 C8 H8A 109.5 . . ?
C81 C8 H8A 109.5 . . ?
C73 C8 H8B 109.5 . . ?
C81 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C86 C81 C82 122.1(6) . . ?
C86 C81 C8 117.1(6) . . ?
C82 C81 C8 120.8(7) . . ?
O82 C82 C81 121.5(6) . . ?
O82 C82 C83 120.4(6) . . ?
C81 C82 C83 118.1(7) . . ?
C84 C83 C82 118.8(6) . . ?
C84 C83 C5 121.5(6) . . ?
C82 C83 C5 119.7(7) . . ?
C83 C84 C85 122.7(7) . . ?
C83 C84 H84 118.6 . . ?
C85 C84 H84 118.6 . . ?
C84 C85 N81 117.5(7) . . ?
C84 C85 C86 118.3(7) . . ?
N81 C85 C86 124.2(6) . . ?
C81 C86 C85 118.8(7) . . ?
C81 C86 H86 120.6 . . ?
C85 C86 H86 120.6 . . ?
C82 O82 C821 113.7(6) . . ?
C822 C821 O82 114.9(7) . . ?
C822 C821 H82A 108.5 . . ?
O82 C821 H82A 108.5 . . ?
C822 C821 H82B 108.5 . . ?
O82 C821 H82B 108.5 . . ?
H82A C821 H82B 107.5 . . ?
C821 C822 C823 111.9(9) . . ?
C821 C822 H82C 109.2 . . ?
C823 C822 H82C 109.2 . . ?
C821 C822 H82D 109.2 . . ?
C823 C822 H82D 109.2 . . ?
H82C C822 H82D 107.9 . . ?
C824 C823 C822 119.9(12) . . ?
C824 C823 H82E 107.3 . . ?
C822 C823 H82E 107.3 . . ?
C824 C823 H82F 107.3 . . ?
C822 C823 H82F 107.3 . . ?
H82E C823 H82F 106.9 . . ?
C823 C824 C825 117.6(16) . . ?
C823 C824 H82G 107.9 . . ?
C825 C824 H82G 107.9 . . ?
C823 C824 H82H 107.9 . . ?
C825 C824 H82H 107.9 . . ?
H82G C824 H82H 107.2 . . ?
C824 C825 H82I 109.5 . . ?
C824 C825 H82J 109.5 . . ?
H82I C825 H82J 109.5 . . ?
C824 C825 H82K 109.5 . . ?
H82I C825 H82K 109.5 . . ?
H82J C825 H82K 109.5 . . ?
C87 N81 C85 129.4(6) . . ?
C87 N81 H81 115.3 . . ?
C85 N81 H81 115.3 . . ?
O87 C87 N81 123.4(7) . . ?
O87 C87 N82 120.8(7) . . ?
N81 C87 N82 115.9(7) . . ?
C87 N82 C871 130.5(7) . . ?
C87 N82 H82 114.7 . . ?
C871 N82 H82 114.7 . . ?
C876 C871 N82 120.0(7) . . ?
C876 C871 C872 118.5(7) . . ?
N82 C871 C872 121.4(7) . . ?
C873 C872 C871 115.6(8) . . ?
C873 C872 H872 122.2 . . ?
C871 C872 H872 122.2 . . ?
C874 C873 C872 127.9(9) . . ?
C874 C873 H873 116.1 . . ?
C872 C873 H873 116.1 . . ?
C873 C874 C875 114.5(8) . . ?
C873 C874 C877 124.3(9) . . ?
C875 C874 C877 121.3(9) . . ?
C876 C875 C874 120.3(8) . . ?
C876 C875 H875 119.9 . . ?
C874 C875 H875 119.9 . . ?
C871 C876 C875 123.2(8) . . ?
C871 C876 H876 118.4 . . ?
C875 C876 H876 118.4 . . ?
C874 C877 H87A 109.5 . . ?
C874 C877 H87B 109.5 . . ?
H87A C877 H87B 109.5 . . ?
C874 C877 H87C 109.5 . . ?
H87A C877 H87C 109.5 . . ?
H87B C877 H87C 109.5 . . ?
C916 C911 C912 119.6(11) . . ?
C916 C911 C917 122.5(13) . . ?
C912 C911 C917 118.0(12) . . ?
C911 C912 C913 118.5(11) . . ?
C911 C912 H912 120.8 . . ?
C913 C912 H912 120.8 . . ?
C914 C913 C912 123.6(11) . . ?
C914 C913 H913 118.2 . . ?
C912 C913 H913 118.2 . . ?
C913 C914 C915 115.4(12) . . ?
C913 C914 H914 122.3 . . ?
C915 C914 H914 122.3 . . ?
C916 C915 C914 122.9(11) . . ?
C916 C915 H915 118.6 . . ?
C914 C915 H915 118.6 . . ?
C915 C916 C911 120.0(11) . . ?
C915 C916 H916 120.0 . . ?
C911 C916 H916 120.0 . . ?
C911 C917 H91A 109.5 . . ?
C911 C917 H91B 109.5 . . ?
H91A C917 H91B 109.5 . . ?
C911 C917 H91C 109.5 . . ?
H91A C917 H91C 109.5 . . ?
H91B C917 H91C 109.5 . . ?
C922 C921 C926 114.3(10) . . ?
C922 C921 C927 125.9(10) . . ?
C926 C921 C927 119.8(10) . . ?
C923 C922 C921 121.4(10) . . ?
C923 C922 H922 119.3 . . ?
C921 C922 H922 119.3 . . ?
C924 C923 C922 129.9(13) . . ?
C924 C923 H923 115.0 . . ?
C922 C923 H923 115.0 . . ?
C923 C924 C925 104.3(15) . . ?
C923 C924 H924 127.9 . . ?
C925 C924 H924 127.9 . . ?
C926 C925 C924 132.4(12) . . ?
C926 C925 H925 113.8 . . ?
C924 C925 H925 113.8 . . ?
C925 C926 C921 117.5(10) . . ?
C925 C926 H926 121.2 . . ?
C921 C926 H926 121.2 . . ?
C921 C927 H92A 109.5 . . ?
C921 C927 H92B 109.5 . . ?
H92A C927 H92B 109.5 . . ?
C921 C927 H92C 109.5 . . ?
H92A C927 H92C 109.5 . . ?
H92B C927 H92C 109.5 . . ?
C936 C931 C932 116.3(11) . . ?
C936 C931 C937 120.8(12) . . ?
C932 C931 C937 122.9(12) . . ?
C933 C932 C931 118.3(12) . . ?
C933 C932 H932 120.9 . . ?
C931 C932 H932 120.9 . . ?
C934 C933 C932 128.6(15) . . ?
C934 C933 H933 115.7 . . ?
C932 C933 H933 115.7 . . ?
C933 C934 C935 108.9(16) . . ?
C933 C934 H934 125.5 . . ?
C935 C934 H934 125.5 . . ?
C936 C935 C934 129.4(14) . . ?
C936 C935 H935 115.3 . . ?
C934 C935 H935 115.3 . . ?
C935 C936 C931 118.5(11) . . ?
C935 C936 H936 120.8 . . ?
C931 C936 H936 120.8 . . ?
C931 C937 H93A 109.5 . . ?
C931 C937 H93B 109.5 . . ?
H93A C937 H93B 109.5 . . ?
C931 C937 H93C 109.5 . . ?
H93A C937 H93C 109.5 . . ?
H93B C937 H93C 109.5 . . ?
C942 C941 C946 115.0(12) . . ?
C942 C941 C947 118.8(13) . . ?
C946 C941 C947 126.0(13) . . ?
C941 C942 C943 119.4(12) . . ?
C941 C942 H942 120.3 . . ?
C943 C942 H942 120.3 . . ?
C944 C943 C942 130.4(13) . . ?
C944 C943 H943 114.8 . . ?
C942 C943 H943 114.8 . . ?
C945 C944 C943 104.7(15) . . ?
C945 C944 H944 127.6 . . ?
C943 C944 H944 127.6 . . ?
C946 C945 C944 130.1(16) . . ?
C946 C945 H945 115.0 . . ?
C944 C945 H945 115.0 . . ?
C945 C946 C941 120.0(13) . . ?
C945 C946 H946 120.0 . . ?
C941 C946 H946 120.0 . . ?
C941 C947 H94A 109.5 . . ?
C941 C947 H94B 109.5 . . ?
H94A C947 H94B 109.5 . . ?
C941 C947 H94C 109.5 . . ?
H94A C947 H94C 109.5 . . ?
H94B C947 H94C 109.5 . . ?
C952 C951 C956 114.1(14) . . ?
C952 C951 C957 125.7(16) . . ?
C956 C951 C957 120.0(15) . . ?
C953 C952 C951 123.1(16) . . ?
C953 C952 H952 118.5 . . ?
C951 C952 H952 118.5 . . ?
C952 C953 C954 123.9(19) . . ?
C952 C953 H953 118.1 . . ?
C954 C953 H953 118.1 . . ?
C955 C954 C953 105.3(19) . . ?
C955 C954 H954 127.3 . . ?
C953 C954 H954 127.3 . . ?
C954 C955 C956 135(2) . . ?
C954 C955 H955 112.5 . . ?
C956 C955 H955 112.5 . . ?
C955 C956 C951 114.7(15) . . ?
C955 C956 H956 122.7 . . ?
C951 C956 H956 122.7 . . ?
C951 C957 H95A 109.5 . . ?
C951 C957 H95B 109.5 . . ?
H95A C957 H95B 109.5 . . ?
C951 C957 H95C 109.5 . . ?
H95A C957 H95C 109.5 . . ?
H95B C957 H95C 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
C1 C11 1.516(9) . ?
C1 C43 1.529(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 C16 1.378(10) . ?
C11 C12 1.401(9) . ?
C12 O12 1.392(8) . ?
C12 C13 1.394(9) . ?
C13 C14 1.397(10) . ?
C13 C2 1.544(9) . ?
C14 C15 1.405(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(10) . ?
C15 N11 1.417(9) . ?
C16 H16 0.9500 . ?
O12 C121 1.440(13) . ?
C121 C12' 1.167(19) . ?
C121 C122 1.78(8) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.29(4) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C12' C123 1.24(3) . ?
C12' H12G 0.9900 . ?
C12' H12H 0.9900 . ?
C123 C124 1.60(3) . ?
C123 C12" 1.61(4) . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C123 H12K 0.9900 . ?
C123 H12L 0.9900 . ?
C124 C125 1.51(4) . ?
C124 H12M 0.9900 . ?
C124 H12N 0.9900 . ?
C12" C125 1.60(5) . ?
C12" H12O 0.9900 . ?
C12" H12P 0.9900 . ?
C125 H12Q 0.9800 . ?
C125 H12R 0.9800 . ?
C125 H12S 0.9800 . ?
C125 H12T 0.9800 . ?
C125 H12U 0.9800 . ?
C125 H12V 0.9800 . ?
N11 C17 1.348(9) . ?
N11 H11 0.8800 . ?
C17 O17 1.240(9) . ?
C17 N12 1.371(9) . ?
N12 S1 1.633(6) . ?
N12 H12 0.8800 . ?
S1 O12S 1.426(5) . ?
S1 O11S 1.455(5) . ?
S1 C171 1.755(7) . ?
C171 C176 1.401(10) . ?
C171 C172 1.403(10) . ?
C172 C173 1.379(11) . ?
C172 H172 0.9500 . ?
C173 C174 1.375(11) . ?
C173 H173 0.9500 . ?
C174 C175 1.417(11) . ?
C174 C177 1.518(11) . ?
C175 C176 1.356(11) . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?
C177 H17A 0.9800 . ?
C177 H17B 0.9800 . ?
C177 H17C 0.9800 . ?
C2 C21 1.545(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C21 C22 1.385(10) . ?
C21 C26 1.399(9) . ?
C22 O22 1.390(8) . ?
C22 C23 1.401(10) . ?
C23 C24 1.405(9) . ?
C23 C3 1.520(10) . ?
C24 C25 1.356(10) . ?
C24 H24 0.9500 . ?
C25 N21 1.418(8) . ?
C25 C26 1.419(10) . ?
C26 H26 0.9500 . ?
O22 C221 1.451(9) . ?
C221 C222 1.492(12) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.507(14) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C223 C224 1.686(19) . ?
C223 H22E 0.9900 . ?
C223 H22F 0.9900 . ?
C224 C225 1.24(3) . ?
C224 H22G 0.9900 . ?
C224 H22H 0.9900 . ?
C225 H22I 0.9800 . ?
C225 H22J 0.9800 . ?
C225 H22K 0.9800 . ?
N21 C27 1.387(9) . ?
N21 H21 0.8800 . ?
C27 O27 1.217(8) . ?
C27 N22 1.394(9) . ?
N22 S2 1.666(5) . ?
N22 H22 0.8800 . ?
S2 O21S 1.432(5) . ?
S2 O22S 1.446(5) . ?
S2 C271 1.728(8) . ?
C271 C276 1.383(10) . ?
C271 C272 1.412(11) . ?
C272 C273 1.364(13) . ?
C272 H272 0.9500 . ?
C273 C274 1.368(13) . ?
C273 H273 0.9500 . ?
C274 C275 1.396(13) . ?
C274 C277 1.527(13) . ?
C275 C276 1.421(11) . ?
C275 H275 0.9500 . ?
C276 H276 0.9500 . ?
C277 H27A 0.9800 . ?
C277 H27B 0.9800 . ?
C277 H27C 0.9800 . ?
C3 C31 1.532(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C31 C36 1.379(10) . ?
C31 C32 1.428(9) . ?
C32 C33 1.387(9) . ?
C32 O32 1.388(8) . ?
C33 C34 1.392(9) . ?
C33 C4 1.519(9) . ?
C34 C35 1.407(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(10) . ?
C35 N31 1.417(9) . ?
C36 H36 0.9500 . ?
O32 C321 1.420(8) . ?
C321 C322 1.504(10) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C322 C323 1.518(9) . ?
C322 H32C 0.9900 . ?
C322 H32D 0.9900 . ?
C323 C324 1.533(10) . ?
C323 H32E 0.9900 . ?
C323 H32F 0.9900 . ?
C324 C325 1.530(10) . ?
C324 H32G 0.9900 . ?
C324 H32H 0.9900 . ?
C325 H32I 0.9800 . ?
C325 H32J 0.9800 . ?
C325 H32K 0.9800 . ?
N31 C37 1.347(9) . ?
N31 H31 0.8800 . ?
C37 O37 1.245(8) . ?
C37 N32 1.384(9) . ?
N32 S3 1.638(6) . ?
N32 H32 0.8800 . ?
S3 O32S 1.437(5) . ?
S3 O31S 1.450(5) . ?
S3 C371 1.745(8) . ?
C371 C376 1.381(11) . ?
C371 C372 1.417(10) . ?
C372 C373 1.386(12) . ?
C372 H372 0.9500 . ?
C373 C374 1.359(12) . ?
C373 H373 0.9500 . ?
C374 C375 1.377(12) . ?
C374 C377 1.513(13) . ?
C375 C376 1.383(12) . ?
C375 H375 0.9500 . ?
C376 H376 0.9500 . ?
C377 H37A 0.9800 . ?
C377 H37B 0.9800 . ?
C377 H37C 0.9800 . ?
C4 C41 1.523(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C41 C46 1.389(9) . ?
C41 C42 1.395(10) . ?
C42 O42 1.392(8) . ?
C42 C43 1.409(10) . ?
C43 C44 1.403(10) . ?
C44 C45 1.387(11) . ?
C44 H44 0.9500 . ?
C45 N41 1.408(9) . ?
C45 C46 1.410(10) . ?
C46 H46 0.9500 . ?
O42 C421 1.466(8) . ?
C421 C422 1.511(11) . ?
C421 H42A 0.9900 . ?
C421 H42B 0.9900 . ?
C422 C423 1.494(12) . ?
C422 H42C 0.9900 . ?
C422 H42D 0.9900 . ?
C423 C424 1.531(11) . ?
C423 H42E 0.9900 . ?
C423 H42F 0.9900 . ?
C424 C425 1.505(14) . ?
C424 H42G 0.9900 . ?
C424 H42H 0.9900 . ?
C425 H42I 0.9800 . ?
C425 H42J 0.9800 . ?
C425 H42K 0.9800 . ?
N41 C47 1.360(9) . ?
N41 H41 0.8800 . ?
C47 O47 1.220(9) . ?
C47 N42 1.399(9) . ?
N42 S4 1.658(5) . ?
N42 H42 0.8800 . ?
S4 O42S 1.419(6) . ?
S4 O41S 1.427(5) . ?
S4 C471 1.762(7) . ?
C471 C472 1.388(10) . ?
C471 C476 1.393(11) . ?
C472 C473 1.394(10) . ?
C472 H472 0.9500 . ?
C473 C474 1.385(11) . ?
C473 H473 0.9500 . ?
C474 C475 1.383(11) . ?
C474 C477 1.515(11) . ?
C475 C476 1.381(10) . ?
C475 H475 0.9500 . ?
C476 H476 0.9500 . ?
C477 H47A 0.9800 . ?
C477 H47B 0.9800 . ?
C477 H47C 0.9800 . ?
C5 C83 1.529(9) . ?
C5 C51 1.528(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C51 C52 1.385(10) . ?
C51 C56 1.415(10) . ?
C52 O52 1.381(8) . ?
C52 C53 1.411(9) . ?
C53 C54 1.408(10) . ?
C53 C6 1.508(10) . ?
C54 C55 1.367(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.406(9) . ?
C55 N51 1.445(9) . ?
C56 H56 0.9500 . ?
O52 C521 1.436(9) . ?
C521 C522 1.527(11) . ?
C521 H52A 0.9900 . ?
C521 H52B 0.9900 . ?
C522 C523 1.507(11) . ?
C522 H52C 0.9900 . ?
C522 H52D 0.9900 . ?
C523 C524 1.541(11) . ?
C523 H52E 0.9900 . ?
C523 H52F 0.9900 . ?
C524 C525 1.555(12) . ?
C524 H52G 0.9900 . ?
C524 H52H 0.9900 . ?
C525 H52I 0.9800 . ?
C525 H52J 0.9800 . ?
C525 H52K 0.9800 . ?
N51 C57 1.332(9) . ?
N51 H51 0.8800 . ?
C57 O57 1.229(8) . ?
C57 N52 1.387(9) . ?
N52 C571 1.414(9) . ?
N52 H52 0.8800 . ?
C571 C576 1.402(10) . ?
C571 C572 1.405(10) . ?
C572 C573 1.406(11) . ?
C572 H572 0.9500 . ?
C573 C574 1.368(10) . ?
C573 H573 0.9500 . ?
C574 C575 1.376(11) . ?
C574 C577 1.532(11) . ?
C575 C576 1.409(11) . ?
C575 H575 0.9500 . ?
C576 H576 0.9500 . ?
C577 H57A 0.9800 . ?
C577 H57B 0.9800 . ?
C577 H57C 0.9800 . ?
C6 C61 1.512(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C61 C66 1.372(9) . ?
C61 C62 1.408(9) . ?
C62 O62 1.395(8) . ?
C62 C63 1.400(9) . ?
C63 C64 1.383(9) . ?
C63 C7 1.517(9) . ?
C64 C65 1.390(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.401(9) . ?
C65 N61 1.418(9) . ?
C66 H66 0.9500 . ?
O62 C621 1.425(9) . ?
C621 C622 1.513(12) . ?
C621 H62A 0.9900 . ?
C621 H62B 0.9900 . ?
C622 C623 1.501(12) . ?
C622 H62C 0.9900 . ?
C622 H62D 0.9900 . ?
C623 C624 1.536(14) . ?
C623 H62E 0.9900 . ?
C623 H62F 0.9900 . ?
C624 C625 1.524(18) . ?
C624 H62G 0.9900 . ?
C624 H62H 0.9900 . ?
C625 H62I 0.9800 . ?
C625 H62J 0.9800 . ?
C625 H62K 0.9800 . ?
N61 C67 1.365(9) . ?
N61 H61 0.8800 . ?
C67 O67 1.250(8) . ?
C67 N62 1.348(9) . ?
N62 C671 1.415(9) . ?
N62 H62 0.8800 . ?
C671 C676 1.360(10) . ?
C671 C672 1.381(11) . ?
C672 C673 1.382(12) . ?
C672 H672 0.9500 . ?
C673 C674 1.333(13) . ?
C673 H673 0.9500 . ?
C674 C675 1.390(11) . ?
C674 C677 1.547(12) . ?
C675 C676 1.380(11) . ?
C675 H675 0.9500 . ?
C676 H676 0.9500 . ?
C677 H67A 0.9800 . ?
C677 H67B 0.9800 . ?
C677 H67C 0.9800 . ?
C7 C71 1.524(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C71 C72 1.387(10) . ?
C71 C76 1.413(10) . ?
C72 O72 1.381(8) . ?
C72 C73 1.410(10) . ?
C73 C74 1.387(9) . ?
C73 C8 1.515(9) . ?
C74 C75 1.382(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.408(10) . ?
C75 N71 1.417(9) . ?
C76 H76 0.9500 . ?
O72 C721 1.425(9) . ?
C721 C722 1.501(12) . ?
C721 H72A 0.9900 . ?
C721 H72B 0.9900 . ?
C722 C723 1.507(15) . ?
C722 H72C 0.9900 . ?
C722 H72D 0.9900 . ?
C723 C724 1.461(17) . ?
C723 H72E 0.9900 . ?
C723 H72F 0.9900 . ?
C724 C725 1.44(2) . ?
C724 H72G 0.9900 . ?
C724 H72H 0.9900 . ?
C725 H72I 0.9800 . ?
C725 H72J 0.9800 . ?
C725 H72K 0.9800 . ?
N71 C77 1.338(9) . ?
N71 H71 0.8800 . ?
C77 O77 1.240(8) . ?
C77 N72 1.379(9) . ?
N72 C771 1.399(9) . ?
N72 H72 0.8800 . ?
C771 C772 1.400(10) . ?
C771 C776 1.402(11) . ?
C772 C773 1.397(11) . ?
C772 H772 0.9500 . ?
C773 C774 1.386(12) . ?
C773 H773 0.9500 . ?
C774 C775 1.378(12) . ?
C774 C777 1.519(11) . ?
C775 C776 1.387(11) . ?
C775 H775 0.9500 . ?
C776 H776 0.9500 . ?
C777 H77A 0.9800 . ?
C777 H77B 0.9800 . ?
C777 H77C 0.9800 . ?
C8 C81 1.574(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C81 C86 1.381(10) . ?
C81 C82 1.393(9) . ?
C82 O82 1.378(8) . ?
C82 C83 1.422(9) . ?
C83 C84 1.366(10) . ?
C84 C85 1.393(9) . ?
C84 H84 0.9500 . ?
C85 N81 1.414(9) . ?
C85 C86 1.416(10) . ?
C86 H86 0.9500 . ?
O82 C821 1.440(9) . ?
C821 C822 1.434(11) . ?
C821 H82A 0.9900 . ?
C821 H82B 0.9900 . ?
C822 C823 1.584(16) . ?
C822 H82C 0.9900 . ?
C822 H82D 0.9900 . ?
C823 C824 1.316(19) . ?
C823 H82E 0.9900 . ?
C823 H82F 0.9900 . ?
C824 C825 1.479(16) . ?
C824 H82G 0.9900 . ?
C824 H82H 0.9900 . ?
C825 H82I 0.9800 . ?
C825 H82J 0.9800 . ?
C825 H82K 0.9800 . ?
N81 C87 1.343(9) . ?
N81 H81 0.8800 . ?
C87 O87 1.252(9) . ?
C87 N82 1.360(9) . ?
N82 C871 1.406(9) . ?
N82 H82 0.8800 . ?
C871 C876 1.369(10) . ?
C871 C872 1.405(10) . ?
C872 C873 1.402(12) . ?
C872 H872 0.9500 . ?
C873 C874 1.335(12) . ?
C873 H873 0.9500 . ?
C874 C875 1.422(12) . ?
C874 C877 1.504(12) . ?
C875 C876 1.370(11) . ?
C875 H875 0.9500 . ?
C876 H876 0.9500 . ?
C877 H87A 0.9800 . ?
C877 H87B 0.9800 . ?
C877 H87C 0.9800 . ?
C911 C916 1.382(11) . ?
C911 C912 1.389(11) . ?
C911 C917 1.512(13) . ?
C912 C913 1.394(12) . ?
C912 H912 0.9500 . ?
C913 C914 1.389(12) . ?
C913 H913 0.9500 . ?
C914 C915 1.391(11) . ?
C914 H914 0.9500 . ?
C915 C916 1.379(12) . ?
C915 H915 0.9500 . ?
C916 H916 0.9500 . ?
C917 H91A 0.9800 . ?
C917 H91B 0.9800 . ?
C917 H91C 0.9800 . ?
C921 C922 1.383(10) . ?
C921 C926 1.416(10) . ?
C921 C927 1.457(11) . ?
C922 C923 1.383(12) . ?
C922 H922 0.9500 . ?
C923 C924 1.379(14) . ?
C923 H923 0.9500 . ?
C924 C925 1.395(14) . ?
C924 H924 0.9500 . ?
C925 C926 1.388(12) . ?
C925 H925 0.9500 . ?
C926 H926 0.9500 . ?
C927 H92A 0.9800 . ?
C927 H92B 0.9800 . ?
C927 H92C 0.9800 . ?
C931 C936 1.418(11) . ?
C931 C932 1.426(11) . ?
C931 C937 1.465(12) . ?
C932 C933 1.404(13) . ?
C932 H932 0.9500 . ?
C933 C934 1.367(14) . ?
C933 H933 0.9500 . ?
C934 C935 1.395(13) . ?
C934 H934 0.9500 . ?
C935 C936 1.372(12) . ?
C935 H935 0.9500 . ?
C936 H936 0.9500 . ?
C937 H93A 0.9800 . ?
C937 H93B 0.9800 . ?
C937 H93C 0.9800 . ?
C941 C942 1.400(12) . ?
C941 C946 1.418(12) . ?
C941 C947 1.503(13) . ?
C942 C943 1.419(13) . ?
C942 H942 0.9500 . ?
C943 C944 1.418(15) . ?
C943 H943 0.9500 . ?
C944 C945 1.416(15) . ?
C944 H944 0.9500 . ?
C945 C946 1.406(14) . ?
C945 H945 0.9500 . ?
C946 H946 0.9500 . ?
C947 H94A 0.9800 . ?
C947 H94B 0.9800 . ?
C947 H94C 0.9800 . ?
C951 C952 1.424(13) . ?
C951 C956 1.427(14) . ?
C951 C957 1.498(15) . ?
C952 C953 1.398(15) . ?
C952 H952 0.9500 . ?
C953 C954 1.415(16) . ?
C953 H953 0.9500 . ?
C954 C955 1.392(16) . ?
C954 H954 0.9500 . ?
C955 C956 1.392(15) . ?
C955 H955 0.9500 . ?
C956 H956 0.9500 . ?
C957 H95A 0.9800 . ?
C957 H95B 0.9800 . ?
C957 H95C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N12 H12 O57 0.88 1.84 2.712(8) 173.0 .
N21 H21 O87 0.88 2.17 2.937(8) 144.7 .
N22 H22 O87 0.88 2.00 2.740(8) 141.2 .
N31 H31 O77 0.88 2.25 2.980(7) 140.7 .
N32 H32 O77 0.88 1.96 2.798(8) 157.4 .
N41 H41 O67 0.88 2.13 2.900(9) 145.8 .
N42 H42 O67 0.88 2.06 2.817(8) 143.9 .
N51 H51 O41S 0.88 2.10 2.980(7) 175.1 .
N52 H52 O47 0.88 2.26 2.967(8) 137.0 .
N61 H61 O31S 0.88 2.39 3.047(8) 131.7 .
N62 H62 O37 0.88 2.08 2.940(8) 165.0 .
N71 H71 O22S 0.88 2.13 3.007(8) 176.0 .
N72 H72 O27 0.88 2.51 2.978(8) 114.1 .
N72 H72 O22S 0.88 2.61 3.391(8) 148.5 .
N81 H81 O11S 0.88 2.16 2.951(8) 149.9 .
N82 H82 O17 0.88 2.34 3.057(8) 138.8 .
N82 H82 O11S 0.88 2.43 3.183(8) 144.2 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C43 C1 C11 C16 -78.3(9) . . . . ?
C43 C1 C11 C12 96.7(8) . . . . ?
C16 C11 C12 O12 -175.6(7) . . . . ?
C1 C11 C12 O12 9.2(10) . . . . ?
C16 C11 C12 C13 6.1(11) . . . . ?
C1 C11 C12 C13 -169.1(7) . . . . ?
O12 C12 C13 C14 176.1(7) . . . . ?
C11 C12 C13 C14 -5.7(11) . . . . ?
O12 C12 C13 C2 -8.8(10) . . . . ?
C11 C12 C13 C2 169.5(7) . . . . ?
C12 C13 C14 C15 1.7(11) . . . . ?
C2 C13 C14 C15 -173.5(6) . . . . ?
C13 C14 C15 C16 1.5(11) . . . . ?
C13 C14 C15 N11 177.5(7) . . . . ?
C12 C11 C16 C15 -2.8(11) . . . . ?
C1 C11 C16 C15 172.5(7) . . . . ?
C14 C15 C16 C11 -0.9(12) . . . . ?
N11 C15 C16 C11 -177.1(7) . . . . ?
C13 C12 O12 C121 -82.0(9) . . . . ?
C11 C12 O12 C121 99.7(9) . . . . ?
C12 O12 C121 C12' -131(3) . . . . ?
C12 O12 C121 C122 -155(2) . . . . ?
C12' C121 C122 C123 -31(7) . . . . ?
O12 C121 C122 C123 47(4) . . . . ?
O12 C121 C12' C123 0(10) . . . . ?
C122 C121 C12' C123 118(14) . . . . ?
C121 C12' C123 C122 -133(13) . . . . ?
C121 C12' C123 C124 162(6) . . . . ?
C121 C12' C123 C12" 127(7) . . . . ?
C121 C122 C123 C12' 17(4) . . . . ?
C121 C122 C123 C124 152(4) . . . . ?
C121 C122 C123 C12" 108(4) . . . . ?
C12' C123 C124 C125 -115(5) . . . . ?
C122 C123 C124 C125 -151(4) . . . . ?
C12" C123 C124 C125 -58(4) . . . . ?
C12' C123 C12" C125 -168(3) . . . . ?
C122 C123 C12" C125 153(4) . . . . ?
C124 C123 C12" C125 51(3) . . . . ?
C123 C124 C125 C12" 57(3) . . . . ?
C123 C12" C125 C124 -53(3) . . . . ?
C16 C15 N11 C17 -170.5(8) . . . . ?
C14 C15 N11 C17 13.5(13) . . . . ?
C15 N11 C17 O17 8.6(14) . . . . ?
C15 N11 C17 N12 -170.7(7) . . . . ?
O17 C17 N12 S1 11.9(11) . . . . ?
N11 C17 N12 S1 -168.8(6) . . . . ?
C17 N12 S1 O12S 178.3(6) . . . . ?
C17 N12 S1 O11S -53.7(7) . . . . ?
C17 N12 S1 C171 60.8(7) . . . . ?
O12S S1 C171 C176 153.2(6) . . . . ?
O11S S1 C171 C176 21.9(8) . . . . ?
N12 S1 C171 C176 -93.9(7) . . . . ?
O12S S1 C171 C172 -28.0(7) . . . . ?
O11S S1 C171 C172 -159.4(6) . . . . ?
N12 S1 C171 C172 84.8(6) . . . . ?
C176 C171 C172 C173 0.7(12) . . . . ?
S1 C171 C172 C173 -178.1(6) . . . . ?
C171 C172 C173 C174 -0.5(13) . . . . ?
C172 C173 C174 C175 -0.3(13) . . . . ?
C172 C173 C174 C177 177.4(8) . . . . ?
C173 C174 C175 C176 0.9(12) . . . . ?
C177 C174 C175 C176 -176.9(8) . . . . ?
C174 C175 C176 C171 -0.7(12) . . . . ?
C172 C171 C176 C175 -0.1(12) . . . . ?
S1 C171 C176 C175 178.6(6) . . . . ?
C12 C13 C2 C21 -91.1(8) . . . . ?
C14 C13 C2 C21 84.1(8) . . . . ?
C13 C2 C21 C22 102.4(8) . . . . ?
C13 C2 C21 C26 -74.5(8) . . . . ?
C26 C21 C22 O22 -171.3(5) . . . . ?
C2 C21 C22 O22 11.9(9) . . . . ?
C26 C21 C22 C23 6.8(10) . . . . ?
C2 C21 C22 C23 -170.0(6) . . . . ?
C21 C22 C23 C24 -6.1(9) . . . . ?
O22 C22 C23 C24 172.0(5) . . . . ?
C21 C22 C23 C3 169.1(6) . . . . ?
O22 C22 C23 C3 -12.8(9) . . . . ?
C22 C23 C24 C25 -0.9(10) . . . . ?
C3 C23 C24 C25 -176.2(6) . . . . ?
C23 C24 C25 N21 -173.8(6) . . . . ?
C23 C24 C25 C26 6.9(10) . . . . ?
C22 C21 C26 C25 -0.7(10) . . . . ?
C2 C21 C26 C25 176.2(6) . . . . ?
C24 C25 C26 C21 -6.1(10) . . . . ?
N21 C25 C26 C21 174.5(6) . . . . ?
C21 C22 O22 C221 90.1(8) . . . . ?
C23 C22 O22 C221 -88.0(8) . . . . ?
C22 O22 C221 C222 175.0(8) . . . . ?
O22 C221 C222 C223 175.4(11) . . . . ?
C221 C222 C223 C224 168.0(12) . . . . ?
C222 C223 C224 C225 -88(3) . . . . ?
C24 C25 N21 C27 33.7(11) . . . . ?
C26 C25 N21 C27 -146.9(7) . . . . ?
C25 N21 C27 O27 -7.9(12) . . . . ?
C25 N21 C27 N22 172.1(6) . . . . ?
O27 C27 N22 S2 19.7(10) . . . . ?
N21 C27 N22 S2 -160.3(5) . . . . ?
C27 N22 S2 O21S 169.1(6) . . . . ?
C27 N22 S2 O22S -63.7(6) . . . . ?
C27 N22 S2 C271 52.3(7) . . . . ?
O21S S2 C271 C276 148.5(5) . . . . ?
O22S S2 C271 C276 14.4(7) . . . . ?
N22 S2 C271 C276 -100.4(6) . . . . ?
O21S S2 C271 C272 -32.8(7) . . . . ?
O22S S2 C271 C272 -166.9(5) . . . . ?
N22 S2 C271 C272 78.4(6) . . . . ?
C276 C271 C272 C273 5.6(11) . . . . ?
S2 C271 C272 C273 -173.2(6) . . . . ?
C271 C272 C273 C274 -2.6(13) . . . . ?
C272 C273 C274 C275 -1.7(13) . . . . ?
C272 C273 C274 C277 174.6(8) . . . . ?
C273 C274 C275 C276 2.9(12) . . . . ?
C277 C274 C275 C276 -173.5(7) . . . . ?
C272 C271 C276 C275 -4.4(10) . . . . ?
S2 C271 C276 C275 174.4(5) . . . . ?
C274 C275 C276 C271 0.1(11) . . . . ?
C22 C23 C3 C31 -107.5(8) . . . . ?
C24 C23 C3 C31 67.6(8) . . . . ?
C23 C3 C31 C36 -88.6(8) . . . . ?
C23 C3 C31 C32 86.0(8) . . . . ?
C36 C31 C32 C33 -3.4(10) . . . . ?
C3 C31 C32 C33 -178.3(6) . . . . ?
C36 C31 C32 O32 175.1(6) . . . . ?
C3 C31 C32 O32 0.3(10) . . . . ?
O32 C32 C33 C34 -173.7(6) . . . . ?
C31 C32 C33 C34 4.8(10) . . . . ?
O32 C32 C33 C4 -0.5(10) . . . . ?
C31 C32 C33 C4 178.0(6) . . . . ?
C32 C33 C34 C35 -2.7(10) . . . . ?
C4 C33 C34 C35 -175.8(6) . . . . ?
C33 C34 C35 C36 -0.9(11) . . . . ?
C33 C34 C35 N31 174.8(7) . . . . ?
C32 C31 C36 C35 -0.2(11) . . . . ?
C3 C31 C36 C35 174.6(7) . . . . ?
C34 C35 C36 C31 2.3(11) . . . . ?
N31 C35 C36 C31 -173.6(7) . . . . ?
C33 C32 O32 C321 -93.7(7) . . . . ?
C31 C32 O32 C321 87.7(7) . . . . ?
C32 O32 C321 C322 -179.8(5) . . . . ?
O32 C321 C322 C323 176.8(5) . . . . ?
C321 C322 C323 C324 177.0(6) . . . . ?
C322 C323 C324 C325 -176.4(6) . . . . ?
C36 C35 N31 C37 -174.7(8) . . . . ?
C34 C35 N31 C37 9.5(12) . . . . ?
C35 N31 C37 O37 12.0(13) . . . . ?
C35 N31 C37 N32 -168.3(7) . . . . ?
O37 C37 N32 S3 13.6(10) . . . . ?
N31 C37 N32 S3 -166.1(5) . . . . ?
C37 N32 S3 O32S 179.7(6) . . . . ?
C37 N32 S3 O31S -52.0(7) . . . . ?
C37 N32 S3 C371 63.6(7) . . . . ?
O32S S3 C371 C376 135.2(8) . . . . ?
O31S S3 C371 C376 3.1(9) . . . . ?
N32 S3 C371 C376 -113.2(8) . . . . ?
O32S S3 C371 C372 -43.7(7) . . . . ?
O31S S3 C371 C372 -175.8(6) . . . . ?
N32 S3 C371 C372 67.9(7) . . . . ?
C376 C371 C372 C373 0.6(13) . . . . ?
S3 C371 C372 C373 179.5(7) . . . . ?
C371 C372 C373 C374 -0.9(14) . . . . ?
C372 C373 C374 C375 1.2(15) . . . . ?
C372 C373 C374 C377 -178.0(9) . . . . ?
C373 C374 C375 C376 -1.2(16) . . . . ?
C377 C374 C375 C376 177.9(11) . . . . ?
C372 C371 C376 C375 -0.7(14) . . . . ?
S3 C371 C376 C375 -179.5(8) . . . . ?
C374 C375 C376 C371 1.0(17) . . . . ?
C32 C33 C4 C41 -80.7(8) . . . . ?
C34 C33 C4 C41 92.4(8) . . . . ?
C33 C4 C41 C46 -72.0(8) . . . . ?
C33 C4 C41 C42 106.1(7) . . . . ?
C46 C41 C42 O42 -168.9(5) . . . . ?
C4 C41 C42 O42 13.0(9) . . . . ?
C46 C41 C42 C43 10.0(9) . . . . ?
C4 C41 C42 C43 -168.0(6) . . . . ?
O42 C42 C43 C44 169.1(5) . . . . ?
C41 C42 C43 C44 -9.8(9) . . . . ?
O42 C42 C43 C1 -15.7(9) . . . . ?
C41 C42 C43 C1 165.4(6) . . . . ?
C11 C1 C43 C44 65.8(8) . . . . ?
C11 C1 C43 C42 -109.3(7) . . . . ?
C42 C43 C44 C45 0.8(10) . . . . ?
C1 C43 C44 C45 -174.5(6) . . . . ?
C43 C44 C45 N41 -172.5(6) . . . . ?
C43 C44 C45 C46 7.6(10) . . . . ?
C42 C41 C46 C45 -1.2(9) . . . . ?
C4 C41 C46 C45 177.0(6) . . . . ?
C44 C45 C46 C41 -7.4(9) . . . . ?
N41 C45 C46 C41 172.6(6) . . . . ?
C41 C42 O42 C421 99.9(7) . . . . ?
C43 C42 O42 C421 -79.1(7) . . . . ?
C42 O42 C421 C422 -165.4(7) . . . . ?
O42 C421 C422 C423 69.4(9) . . . . ?
C421 C422 C423 C424 174.9(7) . . . . ?
C422 C423 C424 C425 179.0(8) . . . . ?
C44 C45 N41 C47 28.1(11) . . . . ?
C46 C45 N41 C47 -152.0(7) . . . . ?
C45 N41 C47 O47 -14.8(12) . . . . ?
C45 N41 C47 N42 164.8(6) . . . . ?
O47 C47 N42 S4 16.9(10) . . . . ?
N41 C47 N42 S4 -162.7(5) . . . . ?
C47 N42 S4 O42S 171.2(6) . . . . ?
C47 N42 S4 O41S -61.1(6) . . . . ?
C47 N42 S4 C471 55.0(7) . . . . ?
O42S S4 C471 C472 -36.1(7) . . . . ?
O41S S4 C471 C472 -167.9(6) . . . . ?
N42 S4 C471 C472 75.6(7) . . . . ?
O42S S4 C471 C476 145.4(6) . . . . ?
O41S S4 C471 C476 13.7(7) . . . . ?
N42 S4 C471 C476 -102.9(7) . . . . ?
C476 C471 C472 C473 1.3(12) . . . . ?
S4 C471 C472 C473 -177.1(6) . . . . ?
C471 C472 C473 C474 1.5(12) . . . . ?
C472 C473 C474 C475 -4.6(13) . . . . ?
C472 C473 C474 C477 175.0(8) . . . . ?
C473 C474 C475 C476 5.2(14) . . . . ?
C477 C474 C475 C476 -174.4(8) . . . . ?
C474 C475 C476 C471 -2.5(13) . . . . ?
C472 C471 C476 C475 -0.8(12) . . . . ?
S4 C471 C476 C475 177.6(6) . . . . ?
C83 C5 C51 C52 92.9(9) . . . . ?
C83 C5 C51 C56 -83.7(8) . . . . ?
C56 C51 C52 O52 -178.2(6) . . . . ?
C5 C51 C52 O52 5.2(11) . . . . ?
C56 C51 C52 C53 5.3(11) . . . . ?
C5 C51 C52 C53 -171.3(6) . . . . ?
O52 C52 C53 C54 -179.9(6) . . . . ?
C51 C52 C53 C54 -3.4(10) . . . . ?
O52 C52 C53 C6 -2.8(10) . . . . ?
C51 C52 C53 C6 173.7(7) . . . . ?
C52 C53 C54 C55 -0.5(10) . . . . ?
C6 C53 C54 C55 -177.6(7) . . . . ?
C53 C54 C55 C56 2.3(11) . . . . ?
C53 C54 C55 N51 -175.1(6) . . . . ?
C54 C55 C56 C51 -0.4(11) . . . . ?
N51 C55 C56 C51 177.0(6) . . . . ?
C52 C51 C56 C55 -3.3(10) . . . . ?
C5 C51 C56 C55 173.4(6) . . . . ?
C51 C52 O52 C521 78.6(8) . . . . ?
C53 C52 O52 C521 -104.8(7) . . . . ?
C52 O52 C521 C522 78.5(9) . . . . ?
O52 C521 C522 C523 -175.5(7) . . . . ?
C521 C522 C523 C524 175.3(8) . . . . ?
C522 C523 C524 C525 -175.6(8) . . . . ?
C54 C55 N51 C57 -159.0(8) . . . . ?
C56 C55 N51 C57 23.6(11) . . . . ?
C55 N51 C57 O57 -5.9(13) . . . . ?
C55 N51 C57 N52 174.8(7) . . . . ?
O57 C57 N52 C571 -10.8(12) . . . . ?
N51 C57 N52 C571 168.5(7) . . . . ?
C57 N52 C571 C576 146.3(7) . . . . ?
C57 N52 C571 C572 -35.0(11) . . . . ?
C576 C571 C572 C573 0.3(10) . . . . ?
N52 C571 C572 C573 -178.4(6) . . . . ?
C571 C572 C573 C574 0.8(11) . . . . ?
C572 C573 C574 C575 -2.1(11) . . . . ?
C572 C573 C574 C577 176.6(7) . . . . ?
C573 C574 C575 C576 2.5(11) . . . . ?
C577 C574 C575 C576 -176.3(6) . . . . ?
C572 C571 C576 C575 0.1(10) . . . . ?
N52 C571 C576 C575 178.9(6) . . . . ?
C574 C575 C576 C571 -1.6(11) . . . . ?
C54 C53 C6 C61 85.6(8) . . . . ?
C52 C53 C6 C61 -91.3(8) . . . . ?
C53 C6 C61 C66 -78.3(8) . . . . ?
C53 C6 C61 C62 98.1(8) . . . . ?
C66 C61 C62 O62 -172.3(6) . . . . ?
C6 C61 C62 O62 11.2(10) . . . . ?
C66 C61 C62 C63 7.7(10) . . . . ?
C6 C61 C62 C63 -168.7(7) . . . . ?
O62 C62 C63 C64 173.3(6) . . . . ?
C61 C62 C63 C64 -6.8(10) . . . . ?
O62 C62 C63 C7 -9.3(10) . . . . ?
C61 C62 C63 C7 170.7(7) . . . . ?
C62 C63 C64 C65 -0.9(11) . . . . ?
C7 C63 C64 C65 -178.5(7) . . . . ?
C63 C64 C65 C66 7.4(11) . . . . ?
C63 C64 C65 N61 -168.1(7) . . . . ?
C62 C61 C66 C65 -1.0(11) . . . . ?
C6 C61 C66 C65 175.6(6) . . . . ?
C64 C65 C66 C61 -6.4(11) . . . . ?
N61 C65 C66 C61 168.5(7) . . . . ?
C63 C62 O62 C621 -101.5(8) . . . . ?
C61 C62 O62 C621 78.5(8) . . . . ?
C62 O62 C621 C622 88.3(9) . . . . ?
O62 C621 C622 C623 177.3(8) . . . . ?
C621 C622 C623 C624 -178.3(9) . . . . ?
C622 C623 C624 C625 -178.9(11) . . . . ?
C64 C65 N61 C67 -179.1(8) . . . . ?
C66 C65 N61 C67 5.9(13) . . . . ?
C65 N61 C67 O67 10.2(13) . . . . ?
C65 N61 C67 N62 -170.2(8) . . . . ?
O67 C67 N62 C671 -9.3(14) . . . . ?
N61 C67 N62 C671 171.1(8) . . . . ?
C67 N62 C671 C676 174.5(9) . . . . ?
C67 N62 C671 C672 -6.4(15) . . . . ?
C676 C671 C672 C673 0.2(17) . . . . ?
N62 C671 C672 C673 -178.8(11) . . . . ?
C671 C672 C673 C674 5(2) . . . . ?
C672 C673 C674 C675 -7(2) . . . . ?
C672 C673 C674 C677 176.9(13) . . . . ?
C673 C674 C675 C676 3.2(17) . . . . ?
C677 C674 C675 C676 179.9(11) . . . . ?
C672 C671 C676 C675 -3.4(15) . . . . ?
N62 C671 C676 C675 175.7(9) . . . . ?
C674 C675 C676 C671 1.7(15) . . . . ?
C64 C63 C7 C71 74.7(9) . . . . ?
C62 C63 C7 C71 -102.8(8) . . . . ?
C63 C7 C71 C72 86.4(8) . . . . ?
C63 C7 C71 C76 -89.5(8) . . . . ?
C76 C71 C72 O72 178.1(6) . . . . ?
C7 C71 C72 O72 2.2(9) . . . . ?
C76 C71 C72 C73 -0.2(10) . . . . ?
C7 C71 C72 C73 -176.1(6) . . . . ?
O72 C72 C73 C74 -178.0(6) . . . . ?
C71 C72 C73 C74 0.3(10) . . . . ?
O72 C72 C73 C8 0.1(9) . . . . ?
C71 C72 C73 C8 178.5(6) . . . . ?
C72 C73 C74 C75 0.1(10) . . . . ?
C8 C73 C74 C75 -178.1(6) . . . . ?
C73 C74 C75 C76 -0.5(10) . . . . ?
C73 C74 C75 N71 -177.4(6) . . . . ?
C74 C75 C76 C71 0.6(10) . . . . ?
N71 C75 C76 C71 177.4(6) . . . . ?
C72 C71 C76 C75 -0.3(9) . . . . ?
C7 C71 C76 C75 175.7(6) . . . . ?
C71 C72 O72 C721 90.9(7) . . . . ?
C73 C72 O72 C721 -90.7(8) . . . . ?
C72 O72 C721 C722 176.8(7) . . . . ?
O72 C721 C722 C723 -166.2(11) . . . . ?
C721 C722 C723 C724 171.5(15) . . . . ?
C722 C723 C724 C725 -100(2) . . . . ?
C74 C75 N71 C77 -159.9(7) . . . . ?
C76 C75 N71 C77 23.3(11) . . . . ?
C75 N71 C77 O77 3.5(13) . . . . ?
C75 N71 C77 N72 -179.0(7) . . . . ?
O77 C77 N72 C771 -5.4(12) . . . . ?
N71 C77 N72 C771 177.0(7) . . . . ?
C77 N72 C771 C772 145.9(7) . . . . ?
C77 N72 C771 C776 -36.5(11) . . . . ?
N72 C771 C772 C773 175.9(6) . . . . ?
C776 C771 C772 C773 -1.8(10) . . . . ?
C771 C772 C773 C774 0.4(11) . . . . ?
C772 C773 C774 C775 1.6(11) . . . . ?
C772 C773 C774 C777 -178.5(7) . . . . ?
C773 C774 C775 C776 -2.4(12) . . . . ?
C777 C774 C775 C776 177.7(7) . . . . ?
C774 C775 C776 C771 1.1(12) . . . . ?
C772 C771 C776 C775 1.1(10) . . . . ?
N72 C771 C776 C775 -176.5(6) . . . . ?
C74 C73 C8 C81 92.3(8) . . . . ?
C72 C73 C8 C81 -85.7(8) . . . . ?
C73 C8 C81 C86 -78.3(8) . . . . ?
C73 C8 C81 C82 102.6(8) . . . . ?
C86 C81 C82 O82 -170.7(6) . . . . ?
C8 C81 C82 O82 8.3(9) . . . . ?
C86 C81 C82 C83 10.9(10) . . . . ?
C8 C81 C82 C83 -170.1(6) . . . . ?
O82 C82 C83 C84 171.0(6) . . . . ?
C81 C82 C83 C84 -10.7(9) . . . . ?
O82 C82 C83 C5 -10.9(9) . . . . ?
C81 C82 C83 C5 167.4(6) . . . . ?
C51 C5 C83 C84 75.7(9) . . . . ?
C51 C5 C83 C82 -102.3(8) . . . . ?
C82 C83 C84 C85 2.2(10) . . . . ?
C5 C83 C84 C85 -175.8(6) . . . . ?
C83 C84 C85 N81 -172.9(6) . . . . ?
C83 C84 C85 C86 6.3(10) . . . . ?
C82 C81 C86 C85 -2.4(10) . . . . ?
C8 C81 C86 C85 178.5(6) . . . . ?
C84 C85 C86 C81 -6.2(10) . . . . ?
N81 C85 C86 C81 173.0(7) . . . . ?
C81 C82 O82 C821 106.8(7) . . . . ?
C83 C82 O82 C821 -74.9(8) . . . . ?
C82 O82 C821 C822 -75.3(9) . . . . ?
O82 C821 C822 C823 178.1(11) . . . . ?
C821 C822 C823 C824 -157.7(19) . . . . ?
C822 C823 C824 C825 179.6(15) . . . . ?
C84 C85 N81 C87 -173.6(7) . . . . ?
C86 C85 N81 C87 7.3(12) . . . . ?
C85 N81 C87 O87 5.1(12) . . . . ?
C85 N81 C87 N82 -175.5(7) . . . . ?
O87 C87 N82 C871 -3.4(13) . . . . ?
N81 C87 N82 C871 177.2(7) . . . . ?
C87 N82 C871 C876 163.2(8) . . . . ?
C87 N82 C871 C872 -18.6(13) . . . . ?
C876 C871 C872 C873 -0.8(13) . . . . ?
N82 C871 C872 C873 -179.1(8) . . . . ?
C871 C872 C873 C874 2.3(16) . . . . ?
C872 C873 C874 C875 -2.7(17) . . . . ?
C872 C873 C874 C877 176.8(10) . . . . ?
C873 C874 C875 C876 1.7(14) . . . . ?
C877 C874 C875 C876 -177.8(9) . . . . ?
N82 C871 C876 C875 178.5(8) . . . . ?
C872 C871 C876 C875 0.2(13) . . . . ?
C874 C875 C876 C871 -0.6(14) . . . . ?
C916 C911 C912 C913 -1.6(17) . . . . ?
C917 C911 C912 C913 179.7(12) . . . . ?
C911 C912 C913 C914 0.5(18) . . . . ?
C912 C913 C914 C915 0.0(17) . . . . ?
C913 C914 C915 C916 0.6(17) . . . . ?
C914 C915 C916 C911 -1.8(19) . . . . ?
C912 C911 C916 C915 2.2(19) . . . . ?
C917 C911 C916 C915 -179.1(12) . . . . ?
C926 C921 C922 C923 -1.2(16) . . . . ?
C927 C921 C922 C923 177.7(11) . . . . ?
C921 C922 C923 C924 5(2) . . . . ?
C922 C923 C924 C925 -4(2) . . . . ?
C923 C924 C925 C926 1(2) . . . . ?
C924 C925 C926 C921 2(2) . . . . ?
C922 C921 C926 C925 -1.6(16) . . . . ?
C927 C921 C926 C925 179.4(10) . . . . ?
C936 C931 C932 C933 3(2) . . . . ?
C937 C931 C932 C933 -179.8(13) . . . . ?
C931 C932 C933 C934 -4(3) . . . . ?
C932 C933 C934 C935 3(3) . . . . ?
C933 C934 C935 C936 -2(2) . . . . ?
C934 C935 C936 C931 2(2) . . . . ?
C932 C931 C936 C935 -2.2(19) . . . . ?
C937 C931 C936 C935 -179.5(12) . . . . ?
C946 C941 C942 C943 -3(3) . . . . ?
C947 C941 C942 C943 -178.5(18) . . . . ?
C941 C942 C943 C944 -4(4) . . . . ?
C942 C943 C944 C945 6(4) . . . . ?
C943 C944 C945 C946 -1(4) . . . . ?
C944 C945 C946 C941 -5(5) . . . . ?
C942 C941 C946 C945 7(3) . . . . ?
C947 C941 C946 C945 -178(2) . . . . ?
C956 C951 C952 C953 7(3) . . . . ?
C957 C951 C952 C953 -168(2) . . . . ?
C951 C952 C953 C954 -23(3) . . . . ?
C952 C953 C954 C955 18(4) . . . . ?
C953 C954 C955 C956 0(6) . . . . ?
C954 C955 C956 C951 -14(7) . . . . ?
C952 C951 C956 C955 9(4) . . . . ?
C957 C951 C956 C955 -176(3) . . . . ?
