#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:12:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180293 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/07/7150723.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_7150723
loop_
_publ_author_name
'Meshcheryakov, Denys'
'Bolte, Michael'
'Böhmer, Volker'
_publ_section_title
;
 Macrocyclic oligoureas with xanthene and diphenyl ether units
;
_journal_issue                   21
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              4386
_journal_page_last               4390
_journal_paper_doi               10.1039/b909453a
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C196 H270 Cl16 N16 O25 S9'
_chemical_formula_weight         4106.02
_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                93.080(2)
_cell_angle_beta                 98.429(2)
_cell_angle_gamma                105.306(2)
_cell_formula_units_Z            2
_cell_length_a                   15.9483(4)
_cell_length_b                   19.0501(5)
_cell_length_c                   37.5597(10)
_cell_measurement_reflns_used    156691
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.2
_cell_volume                     10836.4(5)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            301931
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4348
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.43
_refine_diff_density_max         2.532
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.575
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2331
_refine_ls_number_reflns         43376
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.576
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.1395
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3821
_refine_ls_wR_factor_ref         0.4089
_reflns_number_gt                29332
_reflns_number_total             43376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909453a.txt
_cod_data_source_block           boeh67
_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_database_code               7150723
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
CA C 0.1866(3) 1.0114(3) 0.63376(13) 0.0400(10) Uani 1 1 d . . .
OA O 0.2153(3) 1.07764(19) 0.64168(11) 0.0548(9) Uani 1 1 d . . .
NA" N 0.1072(3) 0.9707(2) 0.64122(11) 0.0415(9) Uani 1 1 d . . .
HA" H 0.0838 0.9268 0.6297 0.050 Uiso 1 1 calc R . .
NA' N 0.2287(3) 0.9688(2) 0.61686(12) 0.0439(9) Uani 1 1 d . . .
HA' H 0.2004 0.9222 0.6117 0.053 Uiso 1 1 calc R . .
CA'1 C 0.3132(3) 0.9922(3) 0.60685(13) 0.0431(11) Uani 1 1 d . . .
CA'2 C 0.3541(4) 1.0651(3) 0.60218(16) 0.0543(13) Uani 1 1 d . . .
HA'2 H 0.3278 1.1028 0.6076 0.065 Uiso 1 1 calc R . .
CA'3 C 0.4352(4) 1.0814(3) 0.58926(17) 0.0606(15) Uani 1 1 d . . .
CA'4 C 0.4693(4) 1.0246(3) 0.58003(15) 0.0532(13) Uani 1 1 d . . .
HA'4 H 0.5221 1.0356 0.5700 0.064 Uiso 1 1 calc R . .
CA'5 C 0.4298(3) 0.9521(3) 0.58468(14) 0.0451(11) Uani 1 1 d . . .
CA'6 C 0.3529(3) 0.9377(3) 0.59960(13) 0.0416(10) Uani 1 1 d . . .
OAB O 0.3116(2) 0.86714(18) 0.60685(9) 0.0407(7) Uani 1 1 d . . .
CA'A C 0.4783(6) 1.1616(4) 0.5837(2) 0.082(2) Uani 1 1 d . . .
CA'B C 0.4699(10) 1.2117(5) 0.6128(4) 0.159(7) Uani 1 1 d . . .
H17A H 0.4096 1.1972 0.6180 0.238 Uiso 1 1 calc R . .
H17B H 0.4831 1.2615 0.6055 0.238 Uiso 1 1 calc R . .
H17C H 0.5115 1.2100 0.6345 0.238 Uiso 1 1 calc R . .
CA'C C 0.4302(18) 1.1774(7) 0.5480(4) 0.257(14) Uani 1 1 d . . .
H17D H 0.3686 1.1733 0.5501 0.385 Uiso 1 1 calc R . .
H17E H 0.4325 1.1420 0.5285 0.385 Uiso 1 1 calc R . .
H17F H 0.4587 1.2270 0.5426 0.385 Uiso 1 1 calc R . .
CA'D C 0.5711(10) 1.1731(7) 0.5782(9) 0.267(15) Uani 1 1 d . . .
H17G H 0.5737 1.1372 0.5590 0.401 Uiso 1 1 calc R . .
H17H H 0.6070 1.1670 0.6007 0.401 Uiso 1 1 calc R . .
H17I H 0.5937 1.2225 0.5713 0.401 Uiso 1 1 calc R . .
CAB1 C 0.4650(3) 0.8870(3) 0.57542(14) 0.0446(11) Uani 1 1 d . . .
CAB2 C 0.5260(4) 0.9028(4) 0.54709(18) 0.0595(15) Uani 1 1 d . . .
H18A H 0.5472 0.8600 0.5421 0.089 Uiso 1 1 calc R . .
H18B H 0.5764 0.9450 0.5563 0.089 Uiso 1 1 calc R . .
H18C H 0.4934 0.9134 0.5248 0.089 Uiso 1 1 calc R . .
CAB3 C 0.5166(4) 0.8694(4) 0.61020(18) 0.0631(15) Uani 1 1 d . . .
H18D H 0.5397 0.8280 0.6046 0.095 Uiso 1 1 calc R . .
H18E H 0.4773 0.8568 0.6280 0.095 Uiso 1 1 calc R . .
H18F H 0.5657 0.9121 0.6201 0.095 Uiso 1 1 calc R . .
CB"1 C 0.2469(3) 0.7465(3) 0.57717(13) 0.0385(10) Uani 1 1 d . . .
CB"2 C 0.2481(3) 0.6923(3) 0.55100(13) 0.0424(10) Uani 1 1 d . . .
HB"2 H 0.2015 0.6483 0.5472 0.051 Uiso 1 1 calc R . .
CB"3 C 0.3151(3) 0.7000(3) 0.53020(14) 0.0441(11) Uani 1 1 d . . .
CB"4 C 0.3833(3) 0.7653(3) 0.53688(14) 0.0444(11) Uani 1 1 d . . .
HB"4 H 0.4296 0.7721 0.5230 0.053 Uiso 1 1 calc R . .
CB"5 C 0.3857(3) 0.8208(3) 0.56339(13) 0.0401(10) Uani 1 1 d . . .
CB"6 C 0.3145(3) 0.8120(3) 0.58189(12) 0.0376(9) Uani 1 1 d . . .
CB"A C 0.3125(4) 0.6412(3) 0.50068(15) 0.0543(13) Uani 1 1 d . . .
CB"B C 0.4049(5) 0.6351(4) 0.4971(2) 0.082(2) Uani 1 1 d . . .
H27A H 0.4336 0.6242 0.5202 0.123 Uiso 1 1 calc R . .
H27B H 0.4400 0.6814 0.4903 0.123 Uiso 1 1 calc R . .
H27C H 0.4001 0.5957 0.4783 0.123 Uiso 1 1 calc R . .
CB"C C 0.2600(6) 0.5657(4) 0.50876(19) 0.077(2) Uani 1 1 d . . .
H27D H 0.2873 0.5538 0.5319 0.115 Uiso 1 1 calc R . .
H27E H 0.2601 0.5289 0.4895 0.115 Uiso 1 1 calc R . .
H27F H 0.1992 0.5661 0.5100 0.115 Uiso 1 1 calc R . .
CB"D C 0.2694(6) 0.6590(5) 0.46489(18) 0.083(2) Uani 1 1 d . . .
H27G H 0.2682 0.6215 0.4458 0.125 Uiso 1 1 calc R . .
H27H H 0.3031 0.7068 0.4593 0.125 Uiso 1 1 calc R . .
H27I H 0.2090 0.6601 0.4665 0.125 Uiso 1 1 calc R . .
CB C 0.1185(3) 0.7672(3) 0.60190(13) 0.0372(9) Uani 1 1 d . . .
OB O 0.1213(2) 0.82669(19) 0.59047(10) 0.0465(8) Uani 1 1 d . . .
NB" N 0.1800(3) 0.7300(2) 0.59892(11) 0.0407(9) Uani 1 1 d . . .
HB" H 0.1779 0.6923 0.6117 0.049 Uiso 1 1 calc R . .
NB' N 0.0528(2) 0.7300(2) 0.61930(12) 0.0417(9) Uani 1 1 d . . .
HB' H 0.0664 0.7002 0.6349 0.050 Uiso 1 1 calc R . .
CB'1 C -0.0348(3) 0.7353(3) 0.61428(12) 0.0380(10) Uani 1 1 d . . .
CB'2 C -0.0603(3) 0.7952(3) 0.60099(14) 0.0434(11) Uani 1 1 d . . .
H32 H -0.0169 0.8365 0.5959 0.052 Uiso 1 1 calc R . .
CB'3 C -0.1490(3) 0.7944(3) 0.59522(15) 0.0491(12) Uani 1 1 d . . .
CB'4 C -0.2111(3) 0.7318(3) 0.60116(15) 0.0486(12) Uani 1 1 d . . .
H34 H -0.2718 0.7301 0.5960 0.058 Uiso 1 1 calc R . .
CB'5 C -0.1885(3) 0.6715(3) 0.61428(13) 0.0408(10) Uani 1 1 d . . .
CB'6 C -0.0988(3) 0.6756(3) 0.62165(13) 0.0377(10) Uani 1 1 d . . .
OBC O -0.06813(19) 0.61897(18) 0.63576(9) 0.0391(7) Uani 1 1 d . . .
CB'A C -0.1785(4) 0.8600(4) 0.58138(18) 0.0593(15) Uani 1 1 d . . .
CB'B C -0.2487(7) 0.8357(6) 0.5474(4) 0.130(5) Uani 1 1 d . . .
H37A H -0.2983 0.7971 0.5526 0.195 Uiso 1 1 calc R . .
H37B H -0.2232 0.8171 0.5279 0.195 Uiso 1 1 calc R . .
H37C H -0.2696 0.8775 0.5399 0.195 Uiso 1 1 calc R . .
CB'C C -0.1039(5) 0.9206(5) 0.5711(3) 0.097(3) Uani 1 1 d . . .
H37D H -0.1273 0.9605 0.5626 0.145 Uiso 1 1 calc R . .
H37E H -0.0789 0.9008 0.5518 0.145 Uiso 1 1 calc R . .
H37F H -0.0578 0.9392 0.5923 0.145 Uiso 1 1 calc R . .
CB'D C -0.2171(9) 0.8932(6) 0.6116(3) 0.126(4) Uani 1 1 d . . .
H37G H -0.2647 0.8552 0.6186 0.189 Uiso 1 1 calc R . .
H37H H -0.2403 0.9329 0.6026 0.189 Uiso 1 1 calc R . .
H37I H -0.1706 0.9125 0.6326 0.189 Uiso 1 1 calc R . .
CBC1 C -0.2563(3) 0.6004(3) 0.61725(15) 0.0495(12) Uani 1 1 d . . .
CBC2 C -0.3397(4) 0.6143(5) 0.6285(3) 0.086(3) Uani 1 1 d . . .
H38A H -0.3822 0.5675 0.6303 0.129 Uiso 1 1 calc R . .
H38B H -0.3659 0.6409 0.6104 0.129 Uiso 1 1 calc R . .
H38C H -0.3242 0.6435 0.6520 0.129 Uiso 1 1 calc R . .
CBC3 C -0.2790(5) 0.5535(4) 0.57976(19) 0.080(2) Uani 1 1 d . . .
H38D H -0.3225 0.5070 0.5812 0.121 Uiso 1 1 calc R . .
H38E H -0.2253 0.5440 0.5734 0.121 Uiso 1 1 calc R . .
H38F H -0.3034 0.5803 0.5612 0.121 Uiso 1 1 calc R . .
CC"1 C -0.0870(3) 0.5237(2) 0.67395(13) 0.0360(9) Uani 1 1 d . . .
CC"2 C -0.1422(3) 0.4689(3) 0.68985(15) 0.0441(11) Uani 1 1 d . . .
H42 H -0.1170 0.4389 0.7051 0.053 Uiso 1 1 calc R . .
CC"3 C -0.2332(3) 0.4573(3) 0.68391(17) 0.0519(13) Uani 1 1 d . A .
CC"4 C -0.2682(3) 0.5014(3) 0.66096(16) 0.0495(12) Uani 1 1 d . . .
H44 H -0.3303 0.4937 0.6565 0.059 Uiso 1 1 calc R . .
CC"5 C -0.2164(3) 0.5558(3) 0.64432(14) 0.0399(10) Uani 1 1 d . . .
CC"6 C -0.1255(3) 0.5661(2) 0.65125(13) 0.0357(9) Uani 1 1 d . . .
CC"A C -0.2939(4) 0.3973(4) 0.7018(2) 0.073(2) Uani 1 1 d . . .
CC"B C -0.3922(8) 0.3862(9) 0.6881(5) 0.073(5) Uani 0.50(2) 1 d P A 1
H47A H -0.4047 0.3744 0.6619 0.110 Uiso 0.50(2) 1 calc PR A 1
H47B H -0.4082 0.4312 0.6942 0.110 Uiso 0.50(2) 1 calc PR A 1
H47C H -0.4268 0.3460 0.6996 0.110 Uiso 0.50(2) 1 calc PR A 1
CC"C C -0.2834(12) 0.3214(8) 0.6873(7) 0.090(7) Uani 0.50(2) 1 d P A 1
H47D H -0.2979 0.3151 0.6609 0.134 Uiso 0.50(2) 1 calc PR A 1
H47E H -0.3234 0.2819 0.6973 0.134 Uiso 0.50(2) 1 calc PR A 1
H47F H -0.2224 0.3199 0.6948 0.134 Uiso 0.50(2) 1 calc PR A 1
CC"D C -0.2743(14) 0.4087(17) 0.7397(6) 0.123(12) Uani 0.50(2) 1 d P A 1
H47G H -0.3140 0.3697 0.7501 0.185 Uiso 0.50(2) 1 calc PR A 1
H47H H -0.2819 0.4561 0.7478 0.185 Uiso 0.50(2) 1 calc PR A 1
H47I H -0.2131 0.4083 0.7478 0.185 Uiso 0.50(2) 1 calc PR A 1
CC"E C -0.2450(12) 0.3512(10) 0.7233(7) 0.093(8) Uani 0.50(2) 1 d P A 2
H47J H -0.1998 0.3826 0.7422 0.140 Uiso 0.50(2) 1 calc PR A 2
H47K H -0.2169 0.3260 0.7071 0.140 Uiso 0.50(2) 1 calc PR A 2
H47L H -0.2866 0.3150 0.7344 0.140 Uiso 0.50(2) 1 calc PR A 2
CC"F C -0.327(3) 0.4424(16) 0.7331(13) 0.22(3) Uani 0.50(2) 1 d P A 2
H47M H -0.2762 0.4751 0.7490 0.337 Uiso 0.50(2) 1 calc PR A 2
H47N H -0.3617 0.4076 0.7474 0.337 Uiso 0.50(2) 1 calc PR A 2
H47O H -0.3644 0.4713 0.7216 0.337 Uiso 0.50(2) 1 calc PR A 2
CC"G C -0.3591(14) 0.3449(12) 0.6755(8) 0.118(9) Uani 0.50(2) 1 d P A 2
H47P H -0.3960 0.3081 0.6881 0.178 Uiso 0.50(2) 1 calc PR A 2
H47Q H -0.3292 0.3209 0.6596 0.178 Uiso 0.50(2) 1 calc PR A 2
H47R H -0.3960 0.3702 0.6610 0.178 Uiso 0.50(2) 1 calc PR A 2
CC C 0.0539(3) 0.4942(2) 0.69406(12) 0.0353(9) Uani 1 1 d . . .
OC O 0.0215(2) 0.42857(19) 0.69597(13) 0.0555(10) Uani 1 1 d . . .
NC" N 0.0057(2) 0.5401(2) 0.68138(11) 0.0366(8) Uani 1 1 d . . .
HC" H 0.0355 0.5842 0.6775 0.044 Uiso 1 1 calc R . .
NC' N 0.1423(2) 0.52802(19) 0.70412(11) 0.0364(8) Uani 1 1 d . . .
HC' H 0.1591 0.5761 0.7056 0.044 Uiso 1 1 calc R . .
CC'1 C 0.2081(3) 0.4921(2) 0.71225(13) 0.0354(9) Uani 1 1 d . . .
CC'2 C 0.2045(3) 0.4248(2) 0.69409(13) 0.0379(10) Uani 1 1 d . . .
H52 H 0.1542 0.4011 0.6766 0.046 Uiso 1 1 calc R . .
CC'3 C 0.2726(3) 0.3919(2) 0.70097(13) 0.0387(10) Uani 1 1 d . . .
CC'4 C 0.3451(3) 0.4279(2) 0.72677(13) 0.0371(9) Uani 1 1 d . . .
H54 H 0.3920 0.4061 0.7318 0.045 Uiso 1 1 calc R . .
CC'5 C 0.3521(3) 0.4955(2) 0.74583(12) 0.0328(9) Uani 1 1 d . . .
CC'6 C 0.2821(3) 0.5260(2) 0.73858(12) 0.0318(8) Uani 1 1 d . . .
OCD O 0.27963(19) 0.59086(16) 0.75616(8) 0.0337(6) Uani 1 1 d . . .
CC'A C 0.2666(4) 0.3192(3) 0.67929(16) 0.0495(12) Uani 1 1 d . . .
CC'B C 0.2588(6) 0.3305(4) 0.63992(19) 0.078(2) Uani 1 1 d . . .
H57A H 0.2070 0.3479 0.6325 0.117 Uiso 1 1 calc R . .
H57B H 0.2526 0.2841 0.6258 0.117 Uiso 1 1 calc R . .
H57C H 0.3119 0.3668 0.6357 0.117 Uiso 1 1 calc R . .
CC'C C 0.1881(5) 0.2600(3) 0.6861(2) 0.075(2) Uani 1 1 d . . .
H57D H 0.1943 0.2530 0.7119 0.112 Uiso 1 1 calc R . .
H57E H 0.1852 0.2141 0.6721 0.112 Uiso 1 1 calc R . .
H57F H 0.1340 0.2743 0.6786 0.112 Uiso 1 1 calc R . .
CC'D C 0.3484(5) 0.2912(4) 0.6911(2) 0.074(2) Uani 1 1 d . . .
H57G H 0.3541 0.2848 0.7169 0.111 Uiso 1 1 calc R . .
H57H H 0.4014 0.3267 0.6864 0.111 Uiso 1 1 calc R . .
H57I H 0.3413 0.2442 0.6773 0.111 Uiso 1 1 calc R . .
CCD1 C 0.4346(3) 0.5325(2) 0.77291(13) 0.0352(9) Uani 1 1 d . . .
CCD2 C 0.5150(3) 0.5496(3) 0.75313(15) 0.0477(12) Uani 1 1 d . . .
H58A H 0.5685 0.5734 0.7705 0.072 Uiso 1 1 calc R . .
H58B H 0.5065 0.5823 0.7345 0.072 Uiso 1 1 calc R . .
H58C H 0.5211 0.5041 0.7418 0.072 Uiso 1 1 calc R . .
CCD3 C 0.4495(4) 0.4816(3) 0.80184(15) 0.0500(12) Uani 1 1 d . . .
H58D H 0.5029 0.5059 0.8192 0.075 Uiso 1 1 calc R . .
H58E H 0.4565 0.4365 0.7904 0.075 Uiso 1 1 calc R . .
H58F H 0.3988 0.4698 0.8145 0.075 Uiso 1 1 calc R . .
CD"1 C 0.3421(3) 0.6906(2) 0.80110(12) 0.0325(9) Uani 1 1 d . . .
CD"2 C 0.4125(3) 0.7320(2) 0.82668(12) 0.0355(9) Uani 1 1 d . . .
H62 H 0.4075 0.7751 0.8391 0.043 Uiso 1 1 calc R . .
CD"3 C 0.4905(3) 0.7113(2) 0.83435(13) 0.0365(9) Uani 1 1 d . . .
CD"4 C 0.4954(3) 0.6473(2) 0.81625(13) 0.0364(9) Uani 1 1 d . . .
H64 H 0.5479 0.6325 0.8216 0.044 Uiso 1 1 calc R . .
CD"5 C 0.4264(3) 0.6039(2) 0.79050(12) 0.0326(9) Uani 1 1 d . . .
CD"6 C 0.3509(3) 0.6275(2) 0.78262(12) 0.0313(8) Uani 1 1 d . . .
CD"A C 0.5696(3) 0.7551(3) 0.86231(13) 0.0395(10) Uani 1 1 d . . .
CD"B C 0.6509(3) 0.7795(3) 0.84439(15) 0.0502(12) Uani 1 1 d . . .
H67A H 0.7011 0.8071 0.8625 0.075 Uiso 1 1 calc R . .
H67B H 0.6395 0.8107 0.8254 0.075 Uiso 1 1 calc R . .
H67C H 0.6644 0.7365 0.8338 0.075 Uiso 1 1 calc R . .
CD"C C 0.5893(4) 0.7061(3) 0.89215(15) 0.0517(13) Uani 1 1 d . . .
H67D H 0.6401 0.7339 0.9100 0.078 Uiso 1 1 calc R . .
H67E H 0.6026 0.6632 0.8813 0.078 Uiso 1 1 calc R . .
H67F H 0.5378 0.6903 0.9041 0.078 Uiso 1 1 calc R . .
CD"D C 0.5526(4) 0.8231(3) 0.88024(16) 0.0519(13) Uani 1 1 d . . .
H67G H 0.6046 0.8493 0.8979 0.078 Uiso 1 1 calc R . .
H67H H 0.5016 0.8082 0.8926 0.078 Uiso 1 1 calc R . .
H67I H 0.5408 0.8552 0.8617 0.078 Uiso 1 1 calc R . .
CD C 0.2377(3) 0.7665(2) 0.80470(12) 0.0307(8) Uani 1 1 d . . .
OD O 0.2912(2) 0.82475(15) 0.81737(9) 0.0374(7) Uani 1 1 d . . .
ND" N 0.2600(2) 0.70540(19) 0.79358(11) 0.0345(8) Uani 1 1 d . . .
HD" H 0.2176 0.6711 0.7800 0.041 Uiso 1 1 calc R . .
ND' N 0.1481(2) 0.75618(18) 0.80014(11) 0.0345(8) Uani 1 1 d . . .
HD' H 0.1142 0.7113 0.7942 0.041 Uiso 1 1 calc R . .
CD'1 C 0.1063(3) 0.8121(2) 0.80431(12) 0.0311(8) Uani 1 1 d . . .
CD'6 C 0.0269(3) 0.7945(2) 0.81809(12) 0.0322(9) Uani 1 1 d . . .
CD'5 C -0.0199(3) 0.8454(3) 0.82228(12) 0.0370(9) Uani 1 1 d . . .
H73 H -0.0735 0.8326 0.8317 0.044 Uiso 1 1 calc R . .
CD'4 C 0.0130(3) 0.9155(2) 0.81252(13) 0.0389(10) Uani 1 1 d . . .
H74 H -0.0186 0.9508 0.8151 0.047 Uiso 1 1 calc R . .
CD'3 C 0.0916(3) 0.9341(2) 0.79909(13) 0.0377(10) Uani 1 1 d . . .
H75 H 0.1140 0.9823 0.7927 0.045 Uiso 1 1 calc R . .
CD'2 C 0.1378(3) 0.8826(2) 0.79488(13) 0.0353(9) Uani 1 1 d . . .
H76 H 0.1914 0.8957 0.7855 0.042 Uiso 1 1 calc R . .
ODE O 0.0028(2) 0.72482(17) 0.82930(10) 0.0419(8) Uani 1 1 d . . .
CE"1 C -0.0977(3) 0.6333(3) 0.85170(14) 0.0393(10) Uani 1 1 d . . .
CE"6 C -0.0838(3) 0.6856(2) 0.82715(12) 0.0335(9) Uani 1 1 d . . .
CE"5 C -0.1529(3) 0.6918(3) 0.80128(13) 0.0403(10) Uani 1 1 d . . .
H83 H -0.1431 0.7278 0.7847 0.048 Uiso 1 1 calc R . .
CE"4 C -0.2360(4) 0.6448(3) 0.80010(17) 0.0550(14) Uani 1 1 d . . .
H84 H -0.2833 0.6481 0.7823 0.066 Uiso 1 1 calc R . .
CE"3 C -0.2506(4) 0.5936(3) 0.8243(2) 0.073(2) Uani 1 1 d . . .
H85 H -0.3081 0.5619 0.8234 0.087 Uiso 1 1 calc R . .
CE"2 C -0.1821(4) 0.5875(3) 0.8502(2) 0.0621(17) Uani 1 1 d . . .
H86 H -0.1930 0.5520 0.8670 0.074 Uiso 1 1 calc R . .
CE C -0.0054(3) 0.5633(3) 0.88233(14) 0.0415(10) Uani 1 1 d . . .
OE O -0.0573(2) 0.50391(19) 0.87282(12) 0.0576(10) Uani 1 1 d . . .
NE" N -0.0250(3) 0.6291(2) 0.87693(12) 0.0418(9) Uani 1 1 d . . .
HE" H 0.0090 0.6693 0.8896 0.050 Uiso 1 1 calc R . .
NE' N 0.0797(3) 0.5738(2) 0.89931(12) 0.0432(9) Uani 1 1 d . . .
HE' H 0.1111 0.6192 0.9061 0.052 Uiso 1 1 calc R . .
CE'1 C 0.1212(3) 0.5186(2) 0.90680(13) 0.0396(10) Uani 1 1 d . . .
CE'2 C 0.0765(3) 0.4461(2) 0.91098(14) 0.0415(10) Uani 1 1 d . . .
H92 H 0.0139 0.4312 0.9066 0.050 Uiso 1 1 calc R . .
CE'3 C 0.1223(3) 0.3962(2) 0.92132(13) 0.0408(10) Uani 1 1 d . . .
CE'4 C 0.2138(3) 0.4192(2) 0.92841(13) 0.0392(10) Uani 1 1 d . . .
H94 H 0.2455 0.3858 0.9367 0.047 Uiso 1 1 calc R . .
CE'5 C 0.2607(3) 0.4907(2) 0.92364(12) 0.0368(9) Uani 1 1 d . . .
CE'6 C 0.2124(3) 0.5376(2) 0.91155(12) 0.0361(9) Uani 1 1 d . . .
OEF O 0.2539(2) 0.60832(16) 0.90460(9) 0.0385(7) Uani 1 1 d . . .
CE'A C 0.0692(4) 0.3172(3) 0.92454(18) 0.0532(13) Uani 1 1 d . . .
CE'B C 0.0255(5) 0.2815(3) 0.8860(2) 0.074(2) Uani 1 1 d . . .
H97A H -0.0118 0.3103 0.8747 0.111 Uiso 1 1 calc R . .
H97B H -0.0106 0.2317 0.8874 0.111 Uiso 1 1 calc R . .
H97C H 0.0714 0.2797 0.8715 0.111 Uiso 1 1 calc R . .
CE'C C -0.0026(5) 0.3161(4) 0.9480(3) 0.081(2) Uani 1 1 d . . .
H97D H -0.0408 0.3453 0.9379 0.122 Uiso 1 1 calc R . .
H97E H 0.0253 0.3366 0.9728 0.122 Uiso 1 1 calc R . .
H97F H -0.0379 0.2656 0.9484 0.122 Uiso 1 1 calc R . .
CE'D C 0.1270(4) 0.2715(3) 0.94163(18) 0.0560(14) Uani 1 1 d . . .
H97G H 0.0904 0.2220 0.9432 0.084 Uiso 1 1 calc R . .
H97H H 0.1559 0.2941 0.9659 0.084 Uiso 1 1 calc R . .
H97I H 0.1719 0.2691 0.9267 0.084 Uiso 1 1 calc R . .
CEF1 C 0.3611(3) 0.5192(2) 0.92918(14) 0.0415(10) Uani 1 1 d . . .
CEF2 C 0.4060(4) 0.4748(3) 0.9551(2) 0.0621(16) Uani 1 1 d . . .
H98A H 0.4702 0.4949 0.9580 0.093 Uiso 1 1 calc R . .
H98B H 0.3895 0.4236 0.9450 0.093 Uiso 1 1 calc R . .
H98C H 0.3871 0.4778 0.9786 0.093 Uiso 1 1 calc R . .
CEF3 C 0.3917(4) 0.5154(3) 0.89255(16) 0.0538(13) Uani 1 1 d . . .
H98D H 0.4561 0.5336 0.8959 0.081 Uiso 1 1 calc R . .
H98E H 0.3654 0.5455 0.8765 0.081 Uiso 1 1 calc R . .
H98F H 0.3732 0.4645 0.8818 0.081 Uiso 1 1 calc R . .
CF"1 C 0.3580(3) 0.7178(2) 0.93360(12) 0.0370(9) Uani 1 1 d . . .
CF"2 C 0.4342(4) 0.7510(3) 0.95812(14) 0.0475(12) Uani 1 1 d . . .
H102 H 0.4515 0.8028 0.9626 0.057 Uiso 1 1 calc R . .
CF"3 C 0.4863(4) 0.7117(3) 0.97633(16) 0.0579(15) Uani 1 1 d . . .
CF"4 C 0.4602(4) 0.6355(3) 0.96811(14) 0.0479(12) Uani 1 1 d . . .
H104 H 0.4954 0.6073 0.9797 0.058 Uiso 1 1 calc R . .
CF"5 C 0.3848(3) 0.5999(2) 0.94363(12) 0.0360(9) Uani 1 1 d . . .
CF"6 C 0.3324(3) 0.6415(2) 0.92766(12) 0.0337(9) Uani 1 1 d . . .
CF"A C 0.5684(7) 0.7505(4) 1.0044(3) 0.107(4) Uani 1 1 d . . .
CF"B C 0.6471(7) 0.7147(6) 0.9976(3) 0.126(4) Uani 1 1 d . . .
H10A H 0.6641 0.7265 0.9741 0.189 Uiso 1 1 calc R . .
H10B H 0.6266 0.6615 0.9977 0.189 Uiso 1 1 calc R . .
H10C H 0.6980 0.7344 1.0168 0.189 Uiso 1 1 calc R . .
CF"C C 0.5989(15) 0.8263(5) 0.9989(7) 0.37(2) Uani 1 1 d . . .
H10D H 0.6024 0.8310 0.9733 0.552 Uiso 1 1 calc R . .
H10E H 0.6574 0.8475 1.0135 0.552 Uiso 1 1 calc R . .
H10F H 0.5577 0.8522 1.0062 0.552 Uiso 1 1 calc R . .
CF"D C 0.5517(13) 0.7296(11) 1.0402(3) 0.207(9) Uani 1 1 d . . .
H10G H 0.6035 0.7539 1.0583 0.310 Uiso 1 1 calc R . .
H10H H 0.5400 0.6765 1.0403 0.310 Uiso 1 1 calc R . .
H10I H 0.5005 0.7445 1.0459 0.310 Uiso 1 1 calc R . .
CF C 0.2293(3) 0.7639(2) 0.91259(12) 0.0350(9) Uani 1 1 d . . .
OF O 0.1742(2) 0.71910(17) 0.92556(10) 0.0430(8) Uani 1 1 d . . .
NF" N 0.3147(3) 0.76366(19) 0.91381(11) 0.0384(8) Uani 1 1 d . . .
HF" H 0.3463 0.7948 0.9012 0.046 Uiso 1 1 calc R . .
NF' N 0.2100(3) 0.82030(19) 0.89432(11) 0.0373(8) Uani 1 1 d . . .
HF' H 0.2392 0.8350 0.8767 0.045 Uiso 1 1 calc R . .
CF'1 C 0.1468(3) 0.8558(2) 0.90200(12) 0.0322(9) Uani 1 1 d . . .
CF'2 C 0.0738(3) 0.8239(2) 0.91752(12) 0.0357(9) Uani 1 1 d . . .
H112 H 0.0627 0.7741 0.9224 0.043 Uiso 1 1 calc R . .
CF'3 C 0.0159(3) 0.8643(2) 0.92609(12) 0.0337(9) Uani 1 1 d . . .
CF'4 C 0.0354(3) 0.9372(2) 0.91963(12) 0.0341(9) Uani 1 1 d . . .
H114 H -0.0021 0.9654 0.9260 0.041 Uiso 1 1 calc R . .
CF'5 C 0.1085(3) 0.9710(2) 0.90398(11) 0.0309(8) Uani 1 1 d . . .
CF'6 C 0.1613(3) 0.9289(2) 0.89408(11) 0.0293(8) Uani 1 1 d . . .
OFG O 0.23283(19) 0.95492(15) 0.87694(8) 0.0326(6) Uani 1 1 d . . .
CF'A C -0.0668(3) 0.8277(3) 0.94183(13) 0.0411(10) Uani 1 1 d . . .
CF'B C -0.0611(7) 0.7593(8) 0.9583(4) 0.166(7) Uani 1 1 d . . .
H11A H -0.0104 0.7704 0.9780 0.249 Uiso 1 1 calc R . .
H11B H -0.0538 0.7240 0.9398 0.249 Uiso 1 1 calc R . .
H11C H -0.1153 0.7384 0.9679 0.249 Uiso 1 1 calc R . .
CF'C C -0.1412(6) 0.8045(12) 0.9126(3) 0.241(12) Uani 1 1 d . . .
H11D H -0.1280 0.7725 0.8942 0.362 Uiso 1 1 calc R . .
H11E H -0.1527 0.8475 0.9018 0.362 Uiso 1 1 calc R . .
H11F H -0.1934 0.7778 0.9221 0.362 Uiso 1 1 calc R . .
CF'D C -0.0800(11) 0.8765(5) 0.9709(5) 0.195(9) Uani 1 1 d . . .
H11G H -0.0282 0.8889 0.9900 0.293 Uiso 1 1 calc R . .
H11H H -0.1323 0.8518 0.9809 0.293 Uiso 1 1 calc R . .
H11I H -0.0885 0.9213 0.9611 0.293 Uiso 1 1 calc R . .
CFG1 C 0.1344(3) 1.0539(2) 0.90137(11) 0.0298(8) Uani 1 1 d . . .
CFG2 C 0.0538(3) 1.0793(2) 0.88587(15) 0.0407(10) Uani 1 1 d . . .
H11J H 0.0084 1.0659 0.9012 0.061 Uiso 1 1 calc R . .
H11K H 0.0302 1.0556 0.8613 0.061 Uiso 1 1 calc R . .
H11L H 0.0715 1.1325 0.8852 0.061 Uiso 1 1 calc R . .
CFG3 C 0.1720(3) 1.0907(2) 0.94004(13) 0.0402(10) Uani 1 1 d . . .
H11M H 0.1267 1.0777 0.9554 0.060 Uiso 1 1 calc R . .
H11N H 0.1904 1.1439 0.9395 0.060 Uiso 1 1 calc R . .
H11O H 0.2230 1.0739 0.9498 0.060 Uiso 1 1 calc R . .
CG"1 C 0.3128(3) 1.0442(2) 0.84408(12) 0.0318(8) Uani 1 1 d . . .
CG"2 C 0.3358(3) 1.1155(2) 0.83459(13) 0.0379(10) Uani 1 1 d . . .
H122 H 0.3797 1.1293 0.8198 0.045 Uiso 1 1 calc R . .
CG"3 C 0.2955(3) 1.1675(2) 0.84640(13) 0.0403(10) Uani 1 1 d . . .
CG"4 C 0.2310(3) 1.1459(2) 0.86743(13) 0.0398(10) Uani 1 1 d . . .
H124 H 0.2026 1.1805 0.8753 0.048 Uiso 1 1 calc R . .
CG"5 C 0.2058(3) 1.0745(2) 0.87765(11) 0.0309(8) Uani 1 1 d . . .
CG"6 C 0.2487(3) 1.0254(2) 0.86653(11) 0.0297(8) Uani 1 1 d . . .
CG"A C 0.3247(4) 1.2457(3) 0.83528(17) 0.0557(14) Uani 1 1 d . . .
CG"B C 0.4252(5) 1.2783(3) 0.8485(2) 0.078(2) Uani 1 1 d . . .
H12A H 0.4378 1.2796 0.8749 0.117 Uiso 1 1 calc R . .
H12B H 0.4438 1.3281 0.8414 0.117 Uiso 1 1 calc R . .
H12C H 0.4573 1.2479 0.8376 0.117 Uiso 1 1 calc R . .
CG"C C 0.3067(6) 1.2433(4) 0.7943(2) 0.081(2) Uani 1 1 d . . .
H12D H 0.3369 1.2108 0.7837 0.121 Uiso 1 1 calc R . .
H12E H 0.3284 1.2927 0.7870 0.121 Uiso 1 1 calc R . .
H12F H 0.2431 1.2250 0.7856 0.121 Uiso 1 1 calc R . .
CG"D C 0.2782(6) 1.2960(3) 0.8520(2) 0.072(2) Uani 1 1 d . . .
H12G H 0.2910 1.2978 0.8784 0.108 Uiso 1 1 calc R . .
H12H H 0.2144 1.2773 0.8438 0.108 Uiso 1 1 calc R . .
H12I H 0.2991 1.3452 0.8445 0.108 Uiso 1 1 calc R . .
CG C 0.4237(3) 0.9995(2) 0.81617(12) 0.0330(9) Uani 1 1 d . . .
OG O 0.4721(2) 1.06021(18) 0.81384(12) 0.0534(10) Uani 1 1 d . . .
NG" N 0.3491(2) 0.98913(18) 0.83197(10) 0.0322(7) Uani 1 1 d . . .
HG" H 0.3214 0.9438 0.8348 0.039 Uiso 1 1 calc R . .
NG' N 0.4392(2) 0.9366(2) 0.80373(11) 0.0357(8) Uani 1 1 d . . .
HG' H 0.3966 0.8958 0.8023 0.043 Uiso 1 1 calc R . .
CG'1 C 0.5186(3) 0.9322(2) 0.79291(12) 0.0335(9) Uani 1 1 d . . .
CG'2 C 0.5998(3) 0.9778(2) 0.81044(13) 0.0372(9) Uani 1 1 d . . .
H132 H 0.6010 1.0143 0.8289 0.045 Uiso 1 1 calc R . .
CG'3 C 0.6790(3) 0.9704(3) 0.80129(13) 0.0394(10) Uani 1 1 d . . .
CG'4 C 0.6744(3) 0.9162(3) 0.77414(13) 0.0400(10) Uani 1 1 d . . .
HG'4 H 0.7278 0.9104 0.7677 0.048 Uiso 1 1 calc R . .
CG'5 C 0.5947(3) 0.8700(2) 0.75600(12) 0.0342(9) Uani 1 1 d . . .
CG'6 C 0.5168(3) 0.8800(2) 0.76520(12) 0.0332(9) Uani 1 1 d . . .
OGH O 0.43379(19) 0.83895(17) 0.74839(9) 0.0354(7) Uani 1 1 d . . .
CG'A C 0.7692(3) 1.0166(3) 0.82203(16) 0.0504(12) Uani 1 1 d . . .
CG'B C 0.7612(4) 1.0821(4) 0.8441(3) 0.086(2) Uani 1 1 d . . .
H13A H 0.8196 1.1099 0.8570 0.129 Uiso 1 1 calc R . .
H13B H 0.7221 1.0658 0.8617 0.129 Uiso 1 1 calc R . .
H13C H 0.7367 1.1133 0.8281 0.129 Uiso 1 1 calc R . .
CG'C C 0.8343(4) 1.0413(4) 0.79650(19) 0.0655(16) Uani 1 1 d . . .
H13D H 0.8388 0.9985 0.7820 0.098 Uiso 1 1 calc R . .
H13E H 0.8923 1.0667 0.8105 0.098 Uiso 1 1 calc R . .
H13F H 0.8139 1.0745 0.7805 0.098 Uiso 1 1 calc R . .
CG'D C 0.8064(4) 0.9665(4) 0.8482(2) 0.0710(18) Uani 1 1 d . . .
H13G H 0.8118 0.9235 0.8341 0.106 Uiso 1 1 calc R . .
H13H H 0.7662 0.9507 0.8654 0.106 Uiso 1 1 calc R . .
H13I H 0.8646 0.9939 0.8614 0.106 Uiso 1 1 calc R . .
CGH1 C 0.5949(3) 0.8090(3) 0.72753(12) 0.0376(10) Uani 1 1 d . . .
CGH2 C 0.6439(3) 0.8417(3) 0.69744(15) 0.0519(13) Uani 1 1 d . . .
H13J H 0.7044 0.8692 0.7079 0.078 Uiso 1 1 calc R . .
H13K H 0.6135 0.8744 0.6853 0.078 Uiso 1 1 calc R . .
H13L H 0.6452 0.8022 0.6799 0.078 Uiso 1 1 calc R . .
CGH3 C 0.6419(3) 0.7562(3) 0.74574(15) 0.0458(11) Uani 1 1 d . . .
H13M H 0.7026 0.7830 0.7563 0.069 Uiso 1 1 calc R . .
H13N H 0.6426 0.7173 0.7277 0.069 Uiso 1 1 calc R . .
H13O H 0.6105 0.7346 0.7648 0.069 Uiso 1 1 calc R . .
CH"1 C 0.3419(3) 0.7479(2) 0.70442(12) 0.0346(9) Uani 1 1 d . . .
CH"2 C 0.3289(3) 0.6893(3) 0.67828(13) 0.0373(9) Uani 1 1 d . . .
H142 H 0.2707 0.6634 0.6671 0.045 Uiso 1 1 calc R . .
CH"3 C 0.4006(3) 0.6686(3) 0.66847(12) 0.0373(9) Uani 1 1 d . . .
CH"4 C 0.4844(3) 0.7079(3) 0.68482(13) 0.0389(10) Uani 1 1 d . . .
H144 H 0.5333 0.6946 0.6778 0.047 Uiso 1 1 calc R . .
CH"5 C 0.5005(3) 0.7666(3) 0.71136(13) 0.0358(9) Uani 1 1 d . . .
CH"6 C 0.4275(3) 0.7844(2) 0.72151(12) 0.0330(9) Uani 1 1 d . . .
CH"A C 0.3908(3) 0.6057(3) 0.63929(13) 0.0409(10) Uani 1 1 d . . .
CH"B C 0.2939(3) 0.5656(3) 0.62468(15) 0.0517(13) Uani 1 1 d . . .
H14A H 0.2638 0.6002 0.6142 0.078 Uiso 1 1 calc R . .
H14B H 0.2652 0.5444 0.6445 0.078 Uiso 1 1 calc R . .
H14C H 0.2909 0.5265 0.6060 0.078 Uiso 1 1 calc R . .
CH"C C 0.4346(4) 0.5485(3) 0.65536(14) 0.0468(11) Uani 1 1 d . . .
H14D H 0.4969 0.5722 0.6649 0.070 Uiso 1 1 calc R . .
H14E H 0.4299 0.5096 0.6364 0.070 Uiso 1 1 calc R . .
H14F H 0.4047 0.5276 0.6749 0.070 Uiso 1 1 calc R . .
CH"D C 0.4347(4) 0.6368(3) 0.60771(14) 0.0481(12) Uani 1 1 d . . .
H14G H 0.4970 0.6620 0.6165 0.072 Uiso 1 1 calc R . .
H14H H 0.4050 0.6715 0.5971 0.072 Uiso 1 1 calc R . .
H14I H 0.4303 0.5969 0.5893 0.072 Uiso 1 1 calc R . .
CH C 0.1846(3) 0.7428(2) 0.70634(12) 0.0319(8) Uani 1 1 d . . .
OH O 0.15152(19) 0.67844(16) 0.69357(9) 0.0385(7) Uani 1 1 d . . .
NH" N 0.2731(2) 0.7752(2) 0.71392(11) 0.0362(8) Uani 1 1 d . . .
HH" H 0.2894 0.8185 0.7263 0.043 Uiso 1 1 calc R . .
NH' N 0.1357(2) 0.7888(2) 0.71410(11) 0.0355(8) Uani 1 1 d . . .
HH' H 0.1641 0.8347 0.7214 0.043 Uiso 1 1 calc R . .
CH'1 C 0.0432(3) 0.7686(2) 0.71135(12) 0.0330(9) Uani 1 1 d . . .
CH'6 C -0.0021(3) 0.8197(3) 0.69986(13) 0.0394(10) Uani 1 1 d . . .
CH'5 C -0.0929(3) 0.8039(3) 0.69682(14) 0.0449(11) Uani 1 1 d . . .
H153 H -0.1228 0.8386 0.6886 0.054 Uiso 1 1 calc R . .
CH'4 C -0.1395(3) 0.7373(3) 0.70590(14) 0.0466(12) Uani 1 1 d . . .
H154 H -0.2018 0.7259 0.7038 0.056 Uiso 1 1 calc R . .
CH'3 C -0.0959(3) 0.6866(3) 0.71816(14) 0.0429(11) Uani 1 1 d . . .
H155 H -0.1286 0.6411 0.7247 0.051 Uiso 1 1 calc R . .
CH'2 C -0.0047(3) 0.7020(2) 0.72095(13) 0.0377(9) Uani 1 1 d . . .
H156 H 0.0248 0.6672 0.7294 0.045 Uiso 1 1 calc R . .
OAH O 0.0504(2) 0.8831(2) 0.68945(11) 0.0517(9) Uani 1 1 d . . .
CA"1 C 0.0611(3) 0.9955(3) 0.66622(13) 0.0417(10) Uani 1 1 d . . .
CA"6 C 0.0294(3) 0.9490(3) 0.69158(14) 0.0422(10) Uani 1 1 d . . .
CA"5 C -0.0150(4) 0.9700(3) 0.71731(15) 0.0538(13) Uani 1 1 d . . .
H163 H -0.0367 0.9374 0.7342 0.065 Uiso 1 1 calc R . .
CA"4 C -0.0277(5) 1.0405(4) 0.71807(19) 0.0712(18) Uani 1 1 d . . .
H164 H -0.0572 1.0561 0.7359 0.085 Uiso 1 1 calc R . .
CA"3 C 0.0029(5) 1.0869(3) 0.6929(2) 0.073(2) Uani 1 1 d . . .
H165 H -0.0060 1.1344 0.6934 0.088 Uiso 1 1 calc R . .
CA"2 C 0.0467(4) 1.0645(3) 0.66689(18) 0.0585(15) Uani 1 1 d . . .
H166 H 0.0668 1.0964 0.6495 0.070 Uiso 1 1 calc R . .
S1 S 0.28643(17) 0.98091(14) 0.70966(6) 0.0465(7) Uani 0.755(8) 1 d P B 1
S1' S 0.294(2) 0.9859(11) 0.7165(10) 0.246(19) Uani 0.245(8) 1 d P B 2
O1S O 0.2710(3) 0.92481(19) 0.73610(11) 0.0530(9) Uani 1 1 d . . .
C11S C 0.2830(7) 1.0633(4) 0.7323(2) 0.089(3) Uani 1 1 d . . .
H11P H 0.2223 1.0602 0.7355 0.134 Uiso 0.755(8) 1 calc PR B 1
H11Q H 0.3040 1.1039 0.7181 0.134 Uiso 0.755(8) 1 calc PR B 1
H11R H 0.3208 1.0716 0.7561 0.134 Uiso 0.755(8) 1 calc PR B 1
H11S H 0.2386 1.0542 0.7483 0.134 Uiso 0.245(8) 1 calc PR B 2
H11T H 0.2642 1.0894 0.7123 0.134 Uiso 0.245(8) 1 calc PR B 2
H11U H 0.3395 1.0929 0.7460 0.134 Uiso 0.245(8) 1 calc PR B 2
C12S C 0.4019(6) 1.0041(6) 0.7082(3) 0.106(3) Uani 1 1 d . . .
H12J H 0.4161 0.9630 0.6960 0.159 Uiso 0.755(8) 1 calc PR B 1
H12K H 0.4350 1.0148 0.7329 0.159 Uiso 0.755(8) 1 calc PR B 1
H12L H 0.4180 1.0473 0.6949 0.159 Uiso 0.755(8) 1 calc PR B 1
H12M H 0.4227 0.9603 0.7110 0.159 Uiso 0.245(8) 1 calc PR B 2
H12N H 0.4399 1.0444 0.7254 0.159 Uiso 0.245(8) 1 calc PR B 2
H12O H 0.4038 1.0178 0.6835 0.159 Uiso 0.245(8) 1 calc PR B 2
S2 S 0.47332(12) 0.95716(10) 0.93082(5) 0.0530(7) Uani 0.886(8) 1 d P C 1
S2' S 0.4315(13) 0.9824(7) 0.9228(4) 0.062(6) Uani 0.114(8) 1 d P C 2
O2S O 0.4065(2) 0.90660(18) 0.90215(12) 0.0525(9) Uani 1 1 d . . .
C21S C 0.4157(12) 1.0003(15) 0.9534(5) 0.292(17) Uani 1 1 d . . .
H21A H 0.3804 0.9660 0.9676 0.438 Uiso 0.886(8) 1 calc PR C 1
H21B H 0.3767 1.0192 0.9362 0.438 Uiso 0.886(8) 1 calc PR C 1
H21C H 0.4564 1.0409 0.9696 0.438 Uiso 0.886(8) 1 calc PR C 1
H21D H 0.3571 0.9708 0.9563 0.438 Uiso 0.114(8) 1 calc PR C 2
H21E H 0.4176 1.0522 0.9553 0.438 Uiso 0.114(8) 1 calc PR C 2
H21F H 0.4602 0.9917 0.9723 0.438 Uiso 0.114(8) 1 calc PR C 2
C22S C 0.5286(11) 1.0261(7) 0.9086(3) 0.198(10) Uani 1 1 d . . .
H22B H 0.5655 1.0075 0.8939 0.298 Uiso 0.886(8) 1 calc PR C 1
H22C H 0.5659 1.0659 0.9262 0.298 Uiso 0.886(8) 1 calc PR C 1
H22D H 0.4860 1.0444 0.8928 0.298 Uiso 0.886(8) 1 calc PR C 1
H22E H 0.5268 1.0079 0.8835 0.298 Uiso 0.114(8) 1 calc PR C 2
H22F H 0.5785 1.0163 0.9240 0.298 Uiso 0.114(8) 1 calc PR C 2
H22G H 0.5355 1.0789 0.9101 0.298 Uiso 0.114(8) 1 calc PR C 2
S3 S 0.06426(13) 0.55185(9) 0.80621(5) 0.0616(6) Uani 0.895(5) 1 d P D 1
S3' S 0.0608(9) 0.5225(6) 0.7775(3) 0.051(5) Uani 0.105(5) 1 d P D 2
O3S O 0.0862(2) 0.60197(19) 0.77691(12) 0.0551(9) Uani 1 1 d . . .
C31S C 0.1417(8) 0.4991(6) 0.8098(3) 0.113(3) Uani 1 1 d . . .
H31A H 0.2004 0.5308 0.8202 0.169 Uiso 0.895(5) 1 calc PR D 1
H31B H 0.1433 0.4775 0.7857 0.169 Uiso 0.895(5) 1 calc PR D 1
H31C H 0.1242 0.4602 0.8254 0.169 Uiso 0.895(5) 1 calc PR D 1
H31D H 0.2007 0.5208 0.8042 0.169 Uiso 0.105(5) 1 calc PR D 2
H31E H 0.1301 0.4459 0.8085 0.169 Uiso 0.105(5) 1 calc PR D 2
H31F H 0.1385 0.5181 0.8342 0.169 Uiso 0.105(5) 1 calc PR D 2
C32S C -0.0354(8) 0.4865(6) 0.7868(3) 0.137(5) Uani 1 1 d . . .
H32B H -0.0835 0.5100 0.7841 0.206 Uiso 0.895(5) 1 calc PR D 1
H32C H -0.0484 0.4471 0.8026 0.206 Uiso 0.895(5) 1 calc PR D 1
H32D H -0.0296 0.4663 0.7631 0.206 Uiso 0.895(5) 1 calc PR D 1
H32E H -0.0798 0.4997 0.7696 0.206 Uiso 0.105(5) 1 calc PR D 2
H32F H -0.0382 0.5047 0.8114 0.206 Uiso 0.105(5) 1 calc PR D 2
H32G H -0.0469 0.4332 0.7852 0.206 Uiso 0.105(5) 1 calc PR D 2
S4 S 0.0663(2) 0.5241(2) 0.57841(14) 0.0646(15) Uani 0.543(10) 1 d P E 1
S4' S 0.0606(2) 0.5007(2) 0.60016(16) 0.0611(18) Uani 0.457(10) 1 d P E 2
O4S O 0.0892(3) 0.5830(2) 0.6026(2) 0.095(2) Uani 1 1 d . . .
C41S C -0.0511(8) 0.4810(11) 0.5763(6) 0.239(13) Uani 1 1 d . . .
H41A H -0.0842 0.5165 0.5700 0.359 Uiso 0.543(10) 1 calc PR E 1
H41B H -0.0618 0.4643 0.5998 0.359 Uiso 0.543(10) 1 calc PR E 1
H41C H -0.0703 0.4391 0.5578 0.359 Uiso 0.543(10) 1 calc PR E 1
H41D H -0.0766 0.5205 0.5827 0.359 Uiso 0.457(10) 1 calc PR E 2
H41E H -0.0863 0.4347 0.5829 0.359 Uiso 0.457(10) 1 calc PR E 2
H41F H -0.0509 0.4772 0.5501 0.359 Uiso 0.457(10) 1 calc PR E 2
C42S C 0.0816(12) 0.4450(7) 0.5897(8) 0.286(17) Uani 1 1 d . . .
H42B H 0.1448 0.4485 0.5933 0.429 Uiso 0.543(10) 1 calc PR E 1
H42C H 0.0504 0.4064 0.5703 0.429 Uiso 0.543(10) 1 calc PR E 1
H42D H 0.0588 0.4332 0.6121 0.429 Uiso 0.543(10) 1 calc PR E 1
H42E H 0.1421 0.4484 0.6011 0.429 Uiso 0.457(10) 1 calc PR E 2
H42F H 0.0780 0.4418 0.5634 0.429 Uiso 0.457(10) 1 calc PR E 2
H42G H 0.0413 0.4012 0.5964 0.429 Uiso 0.457(10) 1 calc PR E 2
S5 S 0.0459(3) 1.0912(2) 0.55654(11) 0.1345(11) Uani 1 1 d . . .
O5S O -0.0079(8) 1.1066(7) 0.5248(4) 0.207(6) Uani 1 1 d . . .
C51S C 0.1047(11) 1.0397(9) 0.5406(3) 0.153(6) Uani 1 1 d . . .
H51A H 0.0657 0.9912 0.5313 0.230 Uiso 1 1 calc R . .
H51B H 0.1503 1.0348 0.5601 0.230 Uiso 1 1 calc R . .
H51C H 0.1326 1.0630 0.5210 0.230 Uiso 1 1 calc R . .
C52S C 0.1339(12) 1.1665(7) 0.5696(4) 0.193(9) Uani 1 1 d . . .
H52B H 0.1139 1.2060 0.5804 0.289 Uiso 1 1 calc R . .
H52C H 0.1606 1.1827 0.5485 0.289 Uiso 1 1 calc R . .
H52D H 0.1777 1.1541 0.5875 0.289 Uiso 1 1 calc R . .
S6 S 0.3245(3) 0.77157(19) 1.03192(11) 0.1472(14) Uani 1 1 d D . .
O6S O 0.3468(8) 0.8480(4) 1.0221(3) 0.163(4) Uani 1 1 d . . .
C61S C 0.2083(7) 0.7356(11) 1.0165(6) 0.202(8) Uiso 1 1 d D . .
H61A H 0.1967 0.7286 0.9900 0.303 Uiso 1 1 calc R . .
H61B H 0.1776 0.7700 1.0248 0.303 Uiso 1 1 calc R . .
H61C H 0.1871 0.6886 1.0262 0.303 Uiso 1 1 calc R . .
C62S C 0.3260(18) 0.7796(14) 1.0823(7) 0.248(11) Uiso 1 1 d . . .
H62B H 0.3870 0.7986 1.0948 0.373 Uiso 1 1 calc R . .
H62C H 0.3001 0.7313 1.0899 0.373 Uiso 1 1 calc R . .
H62D H 0.2918 0.8131 1.0883 0.373 Uiso 1 1 calc R . .
S7 S 0.7006(3) 0.0842(3) 0.51956(18) 0.147(2) Uani 0.755(8) 1 d P B 1
S7' S 0.7671(8) 0.0688(6) 0.5367(3) 0.102(4) Uani 0.245(8) 1 d P B 2
O7S O 0.7147(11) 0.0164(10) 0.4963(4) 0.236(6) Uani 1 1 d . . .
C71S C 0.7839(14) 0.1600(13) 0.5170(10) 0.34(2) Uani 1 1 d . . .
H71A H 0.7783 0.1743 0.4923 0.514 Uiso 0.755(8) 1 calc PR B 1
H71B H 0.8407 0.1493 0.5235 0.514 Uiso 0.755(8) 1 calc PR B 1
H71C H 0.7806 0.2001 0.5337 0.514 Uiso 0.755(8) 1 calc PR B 1
H71D H 0.8268 0.1641 0.5005 0.514 Uiso 0.245(8) 1 calc PR B 2
H71E H 0.8060 0.1997 0.5366 0.514 Uiso 0.245(8) 1 calc PR B 2
H71F H 0.7277 0.1634 0.5037 0.514 Uiso 0.245(8) 1 calc PR B 2
C72S C 0.7083(10) 0.0596(10) 0.5569(4) 0.160(6) Uani 1 1 d . . .
H72A H 0.6603 0.0156 0.5576 0.241 Uiso 0.755(8) 1 calc PR B 1
H72B H 0.7046 0.0985 0.5743 0.241 Uiso 0.755(8) 1 calc PR B 1
H72C H 0.7651 0.0487 0.5632 0.241 Uiso 0.755(8) 1 calc PR B 1
H72D H 0.7000 0.0115 0.5661 0.241 Uiso 0.245(8) 1 calc PR B 2
H72E H 0.6526 0.0625 0.5429 0.241 Uiso 0.245(8) 1 calc PR B 2
H72F H 0.7270 0.0978 0.5773 0.241 Uiso 0.245(8) 1 calc PR B 2
S8 S 0.1053(7) 0.5205(6) 1.0406(3) 0.270(4) Uiso 1 1 d D . .
O8S O 0.1802(11) 0.5803(9) 1.0633(4) 0.221(6) Uiso 1 1 d . . .
C81S C 0.167(4) 0.576(3) 1.0031(16) 0.49(3) Uiso 1 1 d . . .
H81A H 0.1567 0.6243 1.0028 0.735 Uiso 1 1 calc R . .
H81B H 0.1443 0.5487 0.9792 0.735 Uiso 1 1 calc R . .
H81C H 0.2307 0.5814 1.0090 0.735 Uiso 1 1 calc R . .
C82S C 0.1313(19) 0.4345(10) 1.0417(8) 0.274(13) Uiso 1 1 d D . .
H82A H 0.1134 0.4114 1.0632 0.411 Uiso 1 1 calc R . .
H82B H 0.1949 0.4426 1.0428 0.411 Uiso 1 1 calc R . .
H82C H 0.0997 0.4025 1.0199 0.411 Uiso 1 1 calc R . .
S9 S -0.2506(8) 0.0666(7) 0.6892(3) 0.155(6) Uiso 0.388(18) 1 d PD F 1
S9' S -0.2784(14) 0.1216(11) 0.6765(5) 0.305(10) Uiso 0.612(18) 1 d P F 2
O9S O -0.1902(12) 0.1458(9) 0.7025(5) 0.234(6) Uiso 1 1 d . . .
C91S C -0.357(3) 0.046(2) 0.7045(13) 0.39(2) Uiso 1 1 d . . .
H91A H -0.3483 0.0439 0.7307 0.589 Uiso 0.388(18) 1 calc PR F 1
H91B H -0.3944 -0.0010 0.6925 0.589 Uiso 0.388(18) 1 calc PR F 1
H91C H -0.3857 0.0846 0.6984 0.589 Uiso 0.388(18) 1 calc PR F 1
H91D H -0.3767 0.0722 0.7234 0.589 Uiso 0.612(18) 1 calc PR F 2
H91E H -0.3229 0.0147 0.7155 0.589 Uiso 0.612(18) 1 calc PR F 2
H91F H -0.4085 0.0162 0.6877 0.589 Uiso 0.612(18) 1 calc PR F 2
C92S C -0.227(3) 0.082(3) 0.6444(7) 0.45(3) Uiso 1 1 d D . .
H92A H -0.1637 0.0881 0.6443 0.680 Uiso 0.388(18) 1 calc PR F 1
H92B H -0.2414 0.1270 0.6373 0.680 Uiso 0.388(18) 1 calc PR F 1
H92C H -0.2616 0.0407 0.6273 0.680 Uiso 0.388(18) 1 calc PR F 1
H92D H -0.1644 0.1100 0.6472 0.680 Uiso 0.612(18) 1 calc PR F 2
H92E H -0.2562 0.0844 0.6199 0.680 Uiso 0.612(18) 1 calc PR F 2
H92F H -0.2309 0.0314 0.6487 0.680 Uiso 0.612(18) 1 calc PR F 2
C1L C 0.7618(12) 0.3797(7) 0.8405(6) 0.205(10) Uani 1 1 d . . .
H1L1 H 0.7920 0.4092 0.8635 0.246 Uiso 1 1 calc R . .
H1L2 H 0.7832 0.4085 0.8208 0.246 Uiso 1 1 calc R . .
Cl11 Cl 0.7983(5) 0.3043(5) 0.8387(3) 0.320(5) Uani 1 1 d . . .
Cl12 Cl 0.6605(3) 0.3744(3) 0.83762(17) 0.195(2) Uani 1 1 d . . .
C2L C 0.1086(12) 0.7151(11) 0.3527(6) 0.190(8) Uani 1 1 d . . .
H2L1 H 0.0752 0.6704 0.3367 0.228 Uiso 1 1 calc R . .
H2L2 H 0.1378 0.7516 0.3374 0.228 Uiso 1 1 calc R . .
Cl21 Cl 0.1781(8) 0.6971(6) 0.3798(3) 0.310(5) Uani 1 1 d . . .
Cl22 Cl 0.0386(4) 0.7484(4) 0.37301(18) 0.220(2) Uani 1 1 d . . .
C3L C 0.2022(8) 0.9428(8) 1.0162(4) 0.134(4) Uani 1 1 d . . .
H3L1 H 0.2357 0.9072 1.0116 0.160 Uiso 1 1 calc R . .
H3L2 H 0.1638 0.9450 0.9933 0.160 Uiso 1 1 calc R . .
Cl31 Cl 0.2732(3) 1.0261(2) 1.02953(14) 0.1675(15) Uani 1 1 d . . .
Cl32 Cl 0.1356(4) 0.9123(3) 1.04938(13) 0.1812(17) Uani 1 1 d . . .
C4L C 0.5895(8) 0.1847(8) 0.7755(5) 0.151(6) Uani 1 1 d . . .
H4L1 H 0.6206 0.2229 0.7954 0.181 Uiso 1 1 calc R . .
H4L2 H 0.5577 0.1415 0.7864 0.181 Uiso 1 1 calc R . .
Cl41 Cl 0.5133(2) 0.2165(2) 0.74873(13) 0.1558(15) Uani 1 1 d . . .
Cl42 Cl 0.6612(6) 0.1624(6) 0.7553(3) 0.369(8) Uani 1 1 d . . .
C5L C 0.609(2) 0.5773(12) 0.4601(6) 0.37(2) Uiso 1 1 d D . .
H5L1 H 0.6612 0.5681 0.4513 0.442 Uiso 1 1 calc R . .
H5L2 H 0.5801 0.5332 0.4712 0.442 Uiso 1 1 calc R . .
Cl51 Cl 0.6447(7) 0.6509(6) 0.4932(3) 0.330(5) Uiso 1 1 d D . .
Cl52 Cl 0.5373(6) 0.5896(5) 0.4239(2) 0.284(4) Uiso 1 1 d D . .
C6L C 0.386(3) 0.562(2) 1.0885(6) 0.37(2) Uiso 1 1 d D . .
H6L1 H 0.4475 0.5795 1.1013 0.439 Uiso 1 1 calc R . .
H6L2 H 0.3486 0.5842 1.1019 0.439 Uiso 1 1 calc R . .
Cl61 Cl 0.3504(8) 0.4697(7) 1.0864(3) 0.337(5) Uiso 1 1 d . . .
Cl62 Cl 0.3787(10) 0.5861(8) 1.0446(5) 0.411(7) Uiso 1 1 d D . .
C7L C 0.0777(11) 0.2925(9) 0.7764(4) 0.152(5) Uiso 1 1 d . . .
H7L1 H 0.0817 0.3286 0.7970 0.183 Uiso 1 1 calc R . .
H7L2 H 0.1361 0.3011 0.7688 0.183 Uiso 1 1 calc R . .
Cl71 Cl 0.0020(6) 0.2967(5) 0.7430(3) 0.283(4) Uiso 1 1 d . . .
Cl72 Cl 0.0388(10) 0.1994(8) 0.7882(4) 0.399(7) Uiso 1 1 d . . .
C8L C -0.0419(11) 0.7315(10) 0.5078(16) 0.47(3) Uiso 1 1 d D . .
H8L1 H -0.0299 0.7569 0.4860 0.568 Uiso 1 1 calc R . .
H8L2 H -0.0307 0.7687 0.5286 0.568 Uiso 1 1 calc R . .
Cl81 Cl 0.0254(4) 0.6747(4) 0.51588(18) 0.217(2) Uiso 1 1 d D . .
Cl82 Cl -0.1498(8) 0.6786(10) 0.5014(5) 0.466(9) Uiso 1 1 d D . .
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'
Cl Cl 0.1484 0.1585 '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
OA CA NA' 125.1(5) . . ?
OA CA NA" 123.3(4) . . ?
NA' CA NA" 111.6(4) . . ?
CA NA" CA"1 123.6(4) . . ?
CA NA" HA" 118.2 . . ?
CA"1 NA" HA" 118.2 . . ?
CA NA' CA'1 126.5(4) . . ?
CA NA' HA' 116.7 . . ?
CA'1 NA' HA' 116.7 . . ?
CA'6 CA'1 CA'2 120.3(5) . . ?
CA'6 CA'1 NA' 116.1(4) . . ?
CA'2 CA'1 NA' 123.4(5) . . ?
CA'1 CA'2 CA'3 118.7(5) . . ?
CA'1 CA'2 HA'2 120.7 . . ?
CA'3 CA'2 HA'2 120.7 . . ?
CA'4 CA'3 CA'2 118.8(5) . . ?
CA'4 CA'3 CA'A 123.1(5) . . ?
CA'2 CA'3 CA'A 117.9(6) . . ?
CA'3 CA'4 CA'5 123.1(5) . . ?
CA'3 CA'4 HA'4 118.5 . . ?
CA'5 CA'4 HA'4 118.5 . . ?
CA'4 CA'5 CA'6 117.1(5) . . ?
CA'4 CA'5 CAB1 125.4(4) . . ?
CA'6 CA'5 CAB1 117.4(4) . . ?
CA'1 CA'6 CA'5 121.6(5) . . ?
CA'1 CA'6 OAB 117.6(4) . . ?
CA'5 CA'6 OAB 120.8(5) . . ?
CB"6 OAB CA'6 115.0(3) . . ?
CA'B CA'A CA'D 112.4(13) . . ?
CA'B CA'A CA'C 109.0(13) . . ?
CA'D CA'A CA'C 104.9(15) . . ?
CA'B CA'A CA'3 111.5(6) . . ?
CA'D CA'A CA'3 111.6(8) . . ?
CA'C CA'A CA'3 107.2(7) . . ?
CA'A CA'B H17A 109.5 . . ?
CA'A CA'B H17B 109.5 . . ?
H17A CA'B H17B 109.5 . . ?
CA'A CA'B H17C 109.5 . . ?
H17A CA'B H17C 109.5 . . ?
H17B CA'B H17C 109.5 . . ?
CA'A CA'C H17D 109.5 . . ?
CA'A CA'C H17E 109.5 . . ?
H17D CA'C H17E 109.5 . . ?
CA'A CA'C H17F 109.5 . . ?
H17D CA'C H17F 109.5 . . ?
H17E CA'C H17F 109.5 . . ?
CA'A CA'D H17G 109.5 . . ?
CA'A CA'D H17H 109.5 . . ?
H17G CA'D H17H 109.5 . . ?
CA'A CA'D H17I 109.5 . . ?
H17G CA'D H17I 109.5 . . ?
H17H CA'D H17I 109.5 . . ?
CB"5 CAB1 CAB2 112.7(4) . . ?
CB"5 CAB1 CA'5 107.5(4) . . ?
CAB2 CAB1 CA'5 112.2(5) . . ?
CB"5 CAB1 CAB3 106.5(4) . . ?
CAB2 CAB1 CAB3 109.0(5) . . ?
CA'5 CAB1 CAB3 108.7(5) . . ?
CAB1 CAB2 H18A 109.5 . . ?
CAB1 CAB2 H18B 109.5 . . ?
H18A CAB2 H18B 109.5 . . ?
CAB1 CAB2 H18C 109.5 . . ?
H18A CAB2 H18C 109.5 . . ?
H18B CAB2 H18C 109.5 . . ?
CAB1 CAB3 H18D 109.5 . . ?
CAB1 CAB3 H18E 109.5 . . ?
H18D CAB3 H18E 109.5 . . ?
CAB1 CAB3 H18F 109.5 . . ?
H18D CAB3 H18F 109.5 . . ?
H18E CAB3 H18F 109.5 . . ?
CB"2 CB"1 CB"6 118.3(4) . . ?
CB"2 CB"1 NB" 117.6(4) . . ?
CB"6 CB"1 NB" 124.0(4) . . ?
CB"1 CB"2 CB"3 122.6(5) . . ?
CB"1 CB"2 HB"2 118.7 . . ?
CB"3 CB"2 HB"2 118.7 . . ?
CB"2 CB"3 CB"4 117.1(5) . . ?
CB"2 CB"3 CB"A 121.3(5) . . ?
CB"4 CB"3 CB"A 121.5(4) . . ?
CB"3 CB"4 CB"5 122.2(4) . . ?
CB"3 CB"4 HB"4 118.9 . . ?
CB"5 CB"4 HB"4 118.9 . . ?
CB"6 CB"5 CB"4 118.2(4) . . ?
CB"6 CB"5 CAB1 118.0(4) . . ?
CB"4 CB"5 CAB1 123.6(4) . . ?
OAB CB"6 CB"5 120.2(4) . . ?
OAB CB"6 CB"1 118.4(4) . . ?
CB"5 CB"6 CB"1 121.3(4) . . ?
CB"D CB"A CB"3 109.2(5) . . ?
CB"D CB"A CB"C 108.8(6) . . ?
CB"3 CB"A CB"C 111.3(5) . . ?
CB"D CB"A CB"B 108.9(6) . . ?
CB"3 CB"A CB"B 112.1(5) . . ?
CB"C CB"A CB"B 106.4(6) . . ?
CB"A CB"B H27A 109.5 . . ?
CB"A CB"B H27B 109.5 . . ?
H27A CB"B H27B 109.5 . . ?
CB"A CB"B H27C 109.5 . . ?
H27A CB"B H27C 109.5 . . ?
H27B CB"B H27C 109.5 . . ?
CB"A CB"C H27D 109.5 . . ?
CB"A CB"C H27E 109.5 . . ?
H27D CB"C H27E 109.5 . . ?
CB"A CB"C H27F 109.5 . . ?
H27D CB"C H27F 109.5 . . ?
H27E CB"C H27F 109.5 . . ?
CB"A CB"D H27G 109.5 . . ?
CB"A CB"D H27H 109.5 . . ?
H27G CB"D H27H 109.5 . . ?
CB"A CB"D H27I 109.5 . . ?
H27G CB"D H27I 109.5 . . ?
H27H CB"D H27I 109.5 . . ?
OB CB NB" 124.3(4) . . ?
OB CB NB' 123.7(4) . . ?
NB" CB NB' 111.9(4) . . ?
CB NB" CB"1 126.0(4) . . ?
CB NB" HB" 117.0 . . ?
CB"1 NB" HB" 117.0 . . ?
CB NB' CB'1 125.6(4) . . ?
CB NB' HB' 117.2 . . ?
CB'1 NB' HB' 117.2 . . ?
CB'6 CB'1 CB'2 119.1(4) . . ?
CB'6 CB'1 NB' 116.7(4) . . ?
CB'2 CB'1 NB' 124.1(4) . . ?
CB'3 CB'2 CB'1 120.3(5) . . ?
CB'3 CB'2 H32 119.8 . . ?
CB'1 CB'2 H32 119.8 . . ?
CB'4 CB'3 CB'2 118.5(5) . . ?
CB'4 CB'3 CB'A 120.1(5) . . ?
CB'2 CB'3 CB'A 121.4(5) . . ?
CB'5 CB'4 CB'3 122.7(5) . . ?
CB'5 CB'4 H34 118.6 . . ?
CB'3 CB'4 H34 118.6 . . ?
CB'4 CB'5 CB'6 117.3(5) . . ?
CB'4 CB'5 CBC1 122.8(4) . . ?
CB'6 CB'5 CBC1 119.7(4) . . ?
CB'1 CB'6 OBC 115.8(4) . . ?
CB'1 CB'6 CB'5 121.9(4) . . ?
OBC CB'6 CB'5 122.3(4) . . ?
CC"6 OBC CB'6 118.1(3) . . ?
CB'B CB'A CB'C 106.3(7) . . ?
CB'B CB'A CB'3 110.5(6) . . ?
CB'C CB'A CB'3 113.9(5) . . ?
CB'B CB'A CB'D 109.6(8) . . ?
CB'C CB'A CB'D 108.2(8) . . ?
CB'3 CB'A CB'D 108.2(6) . . ?
CB'A CB'B H37A 109.5 . . ?
CB'A CB'B H37B 109.5 . . ?
H37A CB'B H37B 109.5 . . ?
CB'A CB'B H37C 109.5 . . ?
H37A CB'B H37C 109.5 . . ?
H37B CB'B H37C 109.5 . . ?
CB'A CB'C H37D 109.5 . . ?
CB'A CB'C H37E 109.5 . . ?
H37D CB'C H37E 109.5 . . ?
CB'A CB'C H37F 109.5 . . ?
H37D CB'C H37F 109.5 . . ?
H37E CB'C H37F 109.5 . . ?
CB'A CB'D H37G 109.5 . . ?
CB'A CB'D H37H 109.5 . . ?
H37G CB'D H37H 109.5 . . ?
CB'A CB'D H37I 109.5 . . ?
H37G CB'D H37I 109.5 . . ?
H37H CB'D H37I 109.5 . . ?
CB'5 CBC1 CC"5 109.9(4) . . ?
CB'5 CBC1 CBC2 111.3(5) . . ?
CC"5 CBC1 CBC2 110.4(5) . . ?
CB'5 CBC1 CBC3 108.3(5) . . ?
CC"5 CBC1 CBC3 106.1(5) . . ?
CBC2 CBC1 CBC3 110.7(6) . . ?
CBC1 CBC2 H38A 109.5 . . ?
CBC1 CBC2 H38B 109.5 . . ?
H38A CBC2 H38B 109.5 . . ?
CBC1 CBC2 H38C 109.5 . . ?
H38A CBC2 H38C 109.5 . . ?
H38B CBC2 H38C 109.5 . . ?
CBC1 CBC3 H38D 109.5 . . ?
CBC1 CBC3 H38E 109.5 . . ?
H38D CBC3 H38E 109.5 . . ?
CBC1 CBC3 H38F 109.5 . . ?
H38D CBC3 H38F 109.5 . . ?
H38E CBC3 H38F 109.5 . . ?
CC"6 CC"1 CC"2 118.3(4) . . ?
CC"6 CC"1 NC" 118.7(4) . . ?
CC"2 CC"1 NC" 122.9(4) . . ?
CC"3 CC"2 CC"1 121.5(5) . . ?
CC"3 CC"2 H42 119.2 . . ?
CC"1 CC"2 H42 119.2 . . ?
CC"2 CC"3 CC"4 117.8(5) . . ?
CC"2 CC"3 CC"A 121.4(5) . . ?
CC"4 CC"3 CC"A 120.7(5) . . ?
CC"5 CC"4 CC"3 122.8(5) . . ?
CC"5 CC"4 H44 118.6 . . ?
CC"3 CC"4 H44 118.6 . . ?
CC"4 CC"5 CC"6 117.5(5) . . ?
CC"4 CC"5 CBC1 122.2(4) . . ?
CC"6 CC"5 CBC1 120.2(4) . . ?
OBC CC"6 CC"1 116.2(4) . . ?
OBC CC"6 CC"5 121.8(4) . . ?
CC"1 CC"6 CC"5 122.0(4) . . ?
CC"D CC"A CC"G 135.7(13) . . ?
CC"D CC"A CC"E 59.2(16) . . ?
CC"G CC"A CC"E 104.1(14) . . ?
CC"D CC"A CC"B 111.4(13) . . ?
CC"G CC"A CC"B 46.3(11) . . ?
CC"E CC"A CC"B 131.7(9) . . ?
CC"D CC"A CC"3 111.8(10) . . ?
CC"G CC"A CC"3 112.5(11) . . ?
CC"E CC"A CC"3 113.2(7) . . ?
CC"B CC"A CC"3 113.7(7) . . ?
CC"D CC"A CC"C 111.6(17) . . ?
CC"G CC"A CC"C 55.6(13) . . ?
CC"E CC"A CC"C 54.6(11) . . ?
CC"B CC"A CC"C 100.2(11) . . ?
CC"3 CC"A CC"C 107.6(8) . . ?
CC"D CC"A CC"F 45.2(18) . . ?
CC"G CC"A CC"F 119(2) . . ?
CC"E CC"A CC"F 103.3(19) . . ?
CC"B CC"A CC"F 75.2(18) . . ?
CC"3 CC"A CC"F 104.7(9) . . ?
CC"C CC"A CC"F 146.3(11) . . ?
CC"A CC"B H47A 109.5 . . ?
CC"A CC"B H47B 109.5 . . ?
H47A CC"B H47B 109.5 . . ?
CC"A CC"B H47C 109.5 . . ?
H47A CC"B H47C 109.5 . . ?
H47B CC"B H47C 109.5 . . ?
CC"A CC"C H47D 109.5 . . ?
CC"A CC"C H47E 109.5 . . ?
H47D CC"C H47E 109.5 . . ?
CC"A CC"C H47F 109.5 . . ?
H47D CC"C H47F 109.5 . . ?
H47E CC"C H47F 109.5 . . ?
CC"A CC"D H47G 109.5 . . ?
CC"A CC"D H47H 109.5 . . ?
H47G CC"D H47H 109.5 . . ?
CC"A CC"D H47I 109.5 . . ?
H47G CC"D H47I 109.5 . . ?
H47H CC"D H47I 109.5 . . ?
CC"A CC"E H47J 109.5 . . ?
CC"A CC"E H47K 109.5 . . ?
H47J CC"E H47K 109.5 . . ?
CC"A CC"E H47L 109.5 . . ?
H47J CC"E H47L 109.5 . . ?
H47K CC"E H47L 109.5 . . ?
CC"A CC"F H47M 109.5 . . ?
CC"A CC"F H47N 109.5 . . ?
H47M CC"F H47N 109.5 . . ?
CC"A CC"F H47O 109.5 . . ?
H47M CC"F H47O 109.5 . . ?
H47N CC"F H47O 109.5 . . ?
CC"A CC"G H47P 109.5 . . ?
CC"A CC"G H47Q 109.5 . . ?
H47P CC"G H47Q 109.5 . . ?
CC"A CC"G H47R 109.5 . . ?
H47P CC"G H47R 109.5 . . ?
H47Q CC"G H47R 109.5 . . ?
OC CC NC" 123.5(4) . . ?
OC CC NC' 122.9(4) . . ?
NC" CC NC' 113.6(4) . . ?
CC NC" CC"1 126.3(4) . . ?
CC NC" HC" 116.9 . . ?
CC"1 NC" HC" 116.9 . . ?
CC NC' CC'1 125.2(4) . . ?
CC NC' HC' 117.4 . . ?
CC'1 NC' HC' 117.4 . . ?
CC'2 CC'1 NC' 122.5(4) . . ?
CC'2 CC'1 CC'6 118.6(4) . . ?
NC' CC'1 CC'6 118.9(4) . . ?
CC'3 CC'2 CC'1 121.9(4) . . ?
CC'3 CC'2 H52 119.1 . . ?
CC'1 CC'2 H52 119.1 . . ?
CC'4 CC'3 CC'2 117.5(4) . . ?
CC'4 CC'3 CC'A 122.8(4) . . ?
CC'2 CC'3 CC'A 119.7(4) . . ?
CC'3 CC'4 CC'5 123.0(4) . . ?
CC'3 CC'4 H54 118.5 . . ?
CC'5 CC'4 H54 118.5 . . ?
CC'6 CC'5 CC'4 117.7(4) . . ?
CC'6 CC'5 CCD1 122.6(4) . . ?
CC'4 CC'5 CCD1 119.8(4) . . ?
OCD CC'6 CC'5 123.4(4) . . ?
OCD CC'6 CC'1 115.3(4) . . ?
CC'5 CC'6 CC'1 121.3(4) . . ?
CC'6 OCD CD"6 118.4(3) . . ?
CC'B CC'A CC'C 110.4(6) . . ?
CC'B CC'A CC'3 108.8(5) . . ?
CC'C CC'A CC'3 110.4(5) . . ?
CC'B CC'A CC'D 109.6(6) . . ?
CC'C CC'A CC'D 105.8(5) . . ?
CC'3 CC'A CC'D 111.8(4) . . ?
CC'A CC'B H57A 109.5 . . ?
CC'A CC'B H57B 109.5 . . ?
H57A CC'B H57B 109.5 . . ?
CC'A CC'B H57C 109.5 . . ?
H57A CC'B H57C 109.5 . . ?
H57B CC'B H57C 109.5 . . ?
CC'A CC'C H57D 109.5 . . ?
CC'A CC'C H57E 109.5 . . ?
H57D CC'C H57E 109.5 . . ?
CC'A CC'C H57F 109.5 . . ?
H57D CC'C H57F 109.5 . . ?
H57E CC'C H57F 109.5 . . ?
CC'A CC'D H57G 109.5 . . ?
CC'A CC'D H57H 109.5 . . ?
H57G CC'D H57H 109.5 . . ?
CC'A CC'D H57I 109.5 . . ?
H57G CC'D H57I 109.5 . . ?
H57H CC'D H57I 109.5 . . ?
CC'5 CCD1 CD"5 110.2(3) . . ?
CC'5 CCD1 CCD3 110.1(4) . . ?
CD"5 CCD1 CCD3 110.0(4) . . ?
CC'5 CCD1 CCD2 109.2(4) . . ?
CD"5 CCD1 CCD2 108.8(4) . . ?
CCD3 CCD1 CCD2 108.5(4) . . ?
CCD1 CCD2 H58A 109.5 . . ?
CCD1 CCD2 H58B 109.5 . . ?
H58A CCD2 H58B 109.5 . . ?
CCD1 CCD2 H58C 109.5 . . ?
H58A CCD2 H58C 109.5 . . ?
H58B CCD2 H58C 109.5 . . ?
CCD1 CCD3 H58D 109.5 . . ?
CCD1 CCD3 H58E 109.5 . . ?
H58D CCD3 H58E 109.5 . . ?
CCD1 CCD3 H58F 109.5 . . ?
H58D CCD3 H58F 109.5 . . ?
H58E CCD3 H58F 109.5 . . ?
CD"2 CD"1 ND" 124.3(4) . . ?
CD"2 CD"1 CD"6 118.9(4) . . ?
ND" CD"1 CD"6 116.8(4) . . ?
CD"1 CD"2 CD"3 121.1(4) . . ?
CD"1 CD"2 H62 119.5 . . ?
CD"3 CD"2 H62 119.5 . . ?
CD"4 CD"3 CD"2 118.2(4) . . ?
CD"4 CD"3 CD"A 118.9(4) . . ?
CD"2 CD"3 CD"A 122.9(4) . . ?
CD"3 CD"4 CD"5 122.8(4) . . ?
CD"3 CD"4 H64 118.6 . . ?
CD"5 CD"4 H64 118.6 . . ?
CD"6 CD"5 CD"4 117.6(4) . . ?
CD"6 CD"5 CCD1 122.4(4) . . ?
CD"4 CD"5 CCD1 120.0(4) . . ?
CD"5 CD"6 OCD 122.8(4) . . ?
CD"5 CD"6 CD"1 121.5(4) . . ?
OCD CD"6 CD"1 115.7(4) . . ?
CD"B CD"A CD"D 108.4(4) . . ?
CD"B CD"A CD"3 110.2(4) . . ?
CD"D CD"A CD"3 112.2(4) . . ?
CD"B CD"A CD"C 108.4(4) . . ?
CD"D CD"A CD"C 108.3(4) . . ?
CD"3 CD"A CD"C 109.3(4) . . ?
CD"A CD"B H67A 109.5 . . ?
CD"A CD"B H67B 109.5 . . ?
H67A CD"B H67B 109.5 . . ?
CD"A CD"B H67C 109.5 . . ?
H67A CD"B H67C 109.5 . . ?
H67B CD"B H67C 109.5 . . ?
CD"A CD"C H67D 109.5 . . ?
CD"A CD"C H67E 109.5 . . ?
H67D CD"C H67E 109.5 . . ?
CD"A CD"C H67F 109.5 . . ?
H67D CD"C H67F 109.5 . . ?
H67E CD"C H67F 109.5 . . ?
CD"A CD"D H67G 109.5 . . ?
CD"A CD"D H67H 109.5 . . ?
H67G CD"D H67H 109.5 . . ?
CD"A CD"D H67I 109.5 . . ?
H67G CD"D H67I 109.5 . . ?
H67H CD"D H67I 109.5 . . ?
OD CD ND" 124.4(4) . . ?
OD CD ND' 123.0(4) . . ?
ND" CD ND' 112.6(4) . . ?
CD ND" CD"1 128.1(4) . . ?
CD ND" HD" 116.0 . . ?
CD"1 ND" HD" 116.0 . . ?
CD ND' CD'1 125.0(3) . . ?
CD ND' HD' 117.5 . . ?
CD'1 ND' HD' 117.5 . . ?
CD'2 CD'1 CD'6 118.3(4) . . ?
CD'2 CD'1 ND' 124.1(4) . . ?
CD'6 CD'1 ND' 117.7(4) . . ?
CD'5 CD'6 ODE 123.2(4) . . ?
CD'5 CD'6 CD'1 121.6(4) . . ?
ODE CD'6 CD'1 115.0(4) . . ?
CD'6 CD'5 CD'4 118.9(4) . . ?
CD'6 CD'5 H73 120.6 . . ?
CD'4 CD'5 H73 120.6 . . ?
CD'3 CD'4 CD'5 120.4(4) . . ?
CD'3 CD'4 H74 119.8 . . ?
CD'5 CD'4 H74 119.8 . . ?
CD'4 CD'3 CD'2 120.3(4) . . ?
CD'4 CD'3 H75 119.9 . . ?
CD'2 CD'3 H75 119.9 . . ?
CD'3 CD'2 CD'1 120.6(4) . . ?
CD'3 CD'2 H76 119.7 . . ?
CD'1 CD'2 H76 119.7 . . ?
CE"6 ODE CD'6 122.4(3) . . ?
CE"2 CE"1 CE"6 118.8(4) . . ?
CE"2 CE"1 NE" 123.0(4) . . ?
CE"6 CE"1 NE" 118.2(4) . . ?
ODE CE"6 CE"1 114.3(4) . . ?
ODE CE"6 CE"5 124.7(4) . . ?
CE"1 CE"6 CE"5 120.9(4) . . ?
CE"4 CE"5 CE"6 119.1(5) . . ?
CE"4 CE"5 H83 120.5 . . ?
CE"6 CE"5 H83 120.5 . . ?
CE"3 CE"4 CE"5 120.6(5) . . ?
CE"3 CE"4 H84 119.7 . . ?
CE"5 CE"4 H84 119.7 . . ?
CE"4 CE"3 CE"2 120.5(5) . . ?
CE"4 CE"3 H85 119.8 . . ?
CE"2 CE"3 H85 119.8 . . ?
CE"3 CE"2 CE"1 120.2(5) . . ?
CE"3 CE"2 H86 119.9 . . ?
CE"1 CE"2 H86 119.9 . . ?
OE CE NE' 124.4(4) . . ?
OE CE NE" 123.8(4) . . ?
NE' CE NE" 111.8(4) . . ?
CE NE" CE"1 121.9(4) . . ?
CE NE" HE" 119.1 . . ?
CE"1 NE" HE" 119.1 . . ?
CE NE' CE'1 125.8(4) . . ?
CE NE' HE' 117.1 . . ?
CE'1 NE' HE' 117.1 . . ?
CE'6 CE'1 NE' 117.6(4) . . ?
CE'6 CE'1 CE'2 118.0(4) . . ?
NE' CE'1 CE'2 124.3(4) . . ?
CE'3 CE'2 CE'1 121.0(5) . . ?
CE'3 CE'2 H92 119.5 . . ?
CE'1 CE'2 H92 119.5 . . ?
CE'2 CE'3 CE'4 118.9(4) . . ?
CE'2 CE'3 CE'A 118.2(5) . . ?
CE'4 CE'3 CE'A 122.8(4) . . ?
CE'3 CE'4 CE'5 121.6(4) . . ?
CE'3 CE'4 H94 119.2 . . ?
CE'5 CE'4 H94 119.2 . . ?
CE'6 CE'5 CE'4 117.5(4) . . ?
CE'6 CE'5 CEF1 117.6(4) . . ?
CE'4 CE'5 CEF1 124.9(4) . . ?
CE'5 CE'6 CE'1 122.7(4) . . ?
CE'5 CE'6 OEF 121.0(4) . . ?
CE'1 CE'6 OEF 116.3(4) . . ?
CF"6 OEF CE'6 114.8(3) . . ?
CE'D CE'A CE'3 112.5(5) . . ?
CE'D CE'A CE'C 107.3(5) . . ?
CE'3 CE'A CE'C 111.0(5) . . ?
CE'D CE'A CE'B 108.7(5) . . ?
CE'3 CE'A CE'B 107.8(5) . . ?
CE'C CE'A CE'B 109.6(6) . . ?
CE'A CE'B H97A 109.5 . . ?
CE'A CE'B H97B 109.5 . . ?
H97A CE'B H97B 109.5 . . ?
CE'A CE'B H97C 109.5 . . ?
H97A CE'B H97C 109.5 . . ?
H97B CE'B H97C 109.5 . . ?
CE'A CE'C H97D 109.5 . . ?
CE'A CE'C H97E 109.5 . . ?
H97D CE'C H97E 109.5 . . ?
CE'A CE'C H97F 109.5 . . ?
H97D CE'C H97F 109.5 . . ?
H97E CE'C H97F 109.5 . . ?
CE'A CE'D H97G 109.5 . . ?
CE'A CE'D H97H 109.5 . . ?
H97G CE'D H97H 109.5 . . ?
CE'A CE'D H97I 109.5 . . ?
H97G CE'D H97I 109.5 . . ?
H97H CE'D H97I 109.5 . . ?
CE'5 CEF1 CF"5 106.9(4) . . ?
CE'5 CEF1 CEF3 109.1(4) . . ?
CF"5 CEF1 CEF3 107.7(4) . . ?
CE'5 CEF1 CEF2 111.8(4) . . ?
CF"5 CEF1 CEF2 111.7(4) . . ?
CEF3 CEF1 CEF2 109.4(5) . . ?
CEF1 CEF2 H98A 109.5 . . ?
CEF1 CEF2 H98B 109.5 . . ?
H98A CEF2 H98B 109.5 . . ?
CEF1 CEF2 H98C 109.5 . . ?
H98A CEF2 H98C 109.5 . . ?
H98B CEF2 H98C 109.5 . . ?
CEF1 CEF3 H98D 109.5 . . ?
CEF1 CEF3 H98E 109.5 . . ?
H98D CEF3 H98E 109.5 . . ?
CEF1 CEF3 H98F 109.5 . . ?
H98D CEF3 H98F 109.5 . . ?
H98E CEF3 H98F 109.5 . . ?
CF"2 CF"1 CF"6 118.0(4) . . ?
CF"2 CF"1 NF" 118.0(4) . . ?
CF"6 CF"1 NF" 123.7(4) . . ?
CF"1 CF"2 CF"3 122.8(4) . . ?
CF"1 CF"2 H102 118.6 . . ?
CF"3 CF"2 H102 118.6 . . ?
CF"2 CF"3 CF"4 117.1(5) . . ?
CF"2 CF"3 CF"A 121.1(5) . . ?
CF"4 CF"3 CF"A 121.9(5) . . ?
CF"5 CF"4 CF"3 122.2(4) . . ?
CF"5 CF"4 H104 118.9 . . ?
CF"3 CF"4 H104 118.9 . . ?
CF"4 CF"5 CF"6 118.4(4) . . ?
CF"4 CF"5 CEF1 124.3(4) . . ?
CF"6 CF"5 CEF1 116.8(4) . . ?
OEF CF"6 CF"5 120.7(4) . . ?
OEF CF"6 CF"1 117.9(4) . . ?
CF"5 CF"6 CF"1 121.4(4) . . ?
CF"C CF"A CF"D 119.8(15) . . ?
CF"C CF"A CF"3 110.8(6) . . ?
CF"D CF"A CF"3 108.5(10) . . ?
CF"C CF"A CF"B 106.1(15) . . ?
CF"D CF"A CF"B 103.0(9) . . ?
CF"3 CF"A CF"B 107.8(7) . . ?
CF"A CF"B H10A 109.5 . . ?
CF"A CF"B H10B 109.5 . . ?
H10A CF"B H10B 109.5 . . ?
CF"A CF"B H10C 109.5 . . ?
H10A CF"B H10C 109.5 . . ?
H10B CF"B H10C 109.5 . . ?
CF"A CF"C H10D 109.5 . . ?
CF"A CF"C H10E 109.5 . . ?
H10D CF"C H10E 109.5 . . ?
CF"A CF"C H10F 109.5 . . ?
H10D CF"C H10F 109.5 . . ?
H10E CF"C H10F 109.5 . . ?
CF"A CF"D H10G 109.5 . . ?
CF"A CF"D H10H 109.5 . . ?
H10G CF"D H10H 109.5 . . ?
CF"A CF"D H10I 109.5 . . ?
H10G CF"D H10I 109.5 . . ?
H10H CF"D H10I 109.5 . . ?
OF CF NF" 124.8(4) . . ?
OF CF NF' 123.1(4) . . ?
NF" CF NF' 112.1(4) . . ?
CF NF" CF"1 126.3(4) . . ?
CF NF" HF" 116.9 . . ?
CF"1 NF" HF" 116.9 . . ?
CF NF' CF'1 124.4(4) . . ?
CF NF' HF' 117.8 . . ?
CF'1 NF' HF' 117.8 . . ?
CF'2 CF'1 CF'6 119.1(4) . . ?
CF'2 CF'1 NF' 124.3(4) . . ?
CF'6 CF'1 NF' 116.6(4) . . ?
CF'1 CF'2 CF'3 120.8(4) . . ?
CF'1 CF'2 H112 119.6 . . ?
CF'3 CF'2 H112 119.6 . . ?
CF'4 CF'3 CF'2 118.1(4) . . ?
CF'4 CF'3 CF'A 121.5(4) . . ?
CF'2 CF'3 CF'A 120.4(4) . . ?
CF'3 CF'4 CF'5 122.4(4) . . ?
CF'3 CF'4 H114 118.8 . . ?
CF'5 CF'4 H114 118.8 . . ?
CF'6 CF'5 CF'4 118.1(4) . . ?
CF'6 CF'5 CFG1 120.7(4) . . ?
CF'4 CF'5 CFG1 120.9(4) . . ?
CF'5 CF'6 OFG 123.6(4) . . ?
CF'5 CF'6 CF'1 121.2(4) . . ?
OFG CF'6 CF'1 115.1(4) . . ?
CF'6 OFG CG"6 118.4(3) . . ?
CF'C CF'A CF'D 113.7(12) . . ?
CF'C CF'A CF'B 104.7(12) . . ?
CF'D CF'A CF'B 105.9(10) . . ?
CF'C CF'A CF'3 108.8(5) . . ?
CF'D CF'A CF'3 110.8(5) . . ?
CF'B CF'A CF'3 113.0(5) . . ?
CF'A CF'B H11A 109.5 . . ?
CF'A CF'B H11B 109.5 . . ?
H11A CF'B H11B 109.5 . . ?
CF'A CF'B H11C 109.5 . . ?
H11A CF'B H11C 109.5 . . ?
H11B CF'B H11C 109.5 . . ?
CF'A CF'C H11D 109.5 . . ?
CF'A CF'C H11E 109.5 . . ?
H11D CF'C H11E 109.5 . . ?
CF'A CF'C H11F 109.5 . . ?
H11D CF'C H11F 109.5 . . ?
H11E CF'C H11F 109.5 . . ?
CF'A CF'D H11G 109.5 . . ?
CF'A CF'D H11H 109.5 . . ?
H11G CF'D H11H 109.5 . . ?
CF'A CF'D H11I 109.5 . . ?
H11G CF'D H11I 109.5 . . ?
H11H CF'D H11I 109.5 . . ?
CG"5 CFG1 CF'5 110.1(3) . . ?
CG"5 CFG1 CFG2 109.9(4) . . ?
CF'5 CFG1 CFG2 110.9(3) . . ?
CG"5 CFG1 CFG3 109.0(3) . . ?
CF'5 CFG1 CFG3 106.9(3) . . ?
CFG2 CFG1 CFG3 109.9(4) . . ?
CFG1 CFG2 H11J 109.5 . . ?
CFG1 CFG2 H11K 109.5 . . ?
H11J CFG2 H11K 109.5 . . ?
CFG1 CFG2 H11L 109.5 . . ?
H11J CFG2 H11L 109.5 . . ?
H11K CFG2 H11L 109.5 . . ?
CFG1 CFG3 H11M 109.5 . . ?
CFG1 CFG3 H11N 109.5 . . ?
H11M CFG3 H11N 109.5 . . ?
CFG1 CFG3 H11O 109.5 . . ?
H11M CFG3 H11O 109.5 . . ?
H11N CFG3 H11O 109.5 . . ?
CG"2 CG"1 CG"6 118.3(4) . . ?
CG"2 CG"1 NG" 123.7(4) . . ?
CG"6 CG"1 NG" 118.0(3) . . ?
CG"1 CG"2 CG"3 121.4(4) . . ?
CG"1 CG"2 H122 119.3 . . ?
CG"3 CG"2 H122 119.3 . . ?
CG"4 CG"3 CG"2 118.2(4) . . ?
CG"4 CG"3 CG"A 123.0(4) . . ?
CG"2 CG"3 CG"A 118.8(4) . . ?
CG"3 CG"4 CG"5 122.3(4) . . ?
CG"3 CG"4 H124 118.9 . . ?
CG"5 CG"4 H124 118.9 . . ?
CG"6 CG"5 CG"4 118.0(4) . . ?
CG"6 CG"5 CFG1 122.0(4) . . ?
CG"4 CG"5 CFG1 119.9(4) . . ?
CG"5 CG"6 OFG 122.7(4) . . ?
CG"5 CG"6 CG"1 121.8(4) . . ?
OFG CG"6 CG"1 115.5(3) . . ?
CG"D CG"A CG"C 110.0(6) . . ?
CG"D CG"A CG"3 112.0(4) . . ?
CG"C CG"A CG"3 109.2(5) . . ?
CG"D CG"A CG"B 107.4(6) . . ?
CG"C CG"A CG"B 108.6(6) . . ?
CG"3 CG"A CG"B 109.5(5) . . ?
CG"A CG"B H12A 109.5 . . ?
CG"A CG"B H12B 109.5 . . ?
H12A CG"B H12B 109.5 . . ?
CG"A CG"B H12C 109.5 . . ?
H12A CG"B H12C 109.5 . . ?
H12B CG"B H12C 109.5 . . ?
CG"A CG"C H12D 109.5 . . ?
CG"A CG"C H12E 109.5 . . ?
H12D CG"C H12E 109.5 . . ?
CG"A CG"C H12F 109.5 . . ?
H12D CG"C H12F 109.5 . . ?
H12E CG"C H12F 109.5 . . ?
CG"A CG"D H12G 109.5 . . ?
CG"A CG"D H12H 109.5 . . ?
H12G CG"D H12H 109.5 . . ?
CG"A CG"D H12I 109.5 . . ?
H12G CG"D H12I 109.5 . . ?
H12H CG"D H12I 109.5 . . ?
OG CG NG' 123.0(4) . . ?
OG CG NG" 122.8(4) . . ?
NG' CG NG" 114.2(3) . . ?
CG NG" CG"1 126.3(3) . . ?
CG NG" HG" 116.9 . . ?
CG"1 NG" HG" 116.9 . . ?
CG NG' CG'1 124.5(4) . . ?
CG NG' HG' 117.8 . . ?
CG'1 NG' HG' 117.8 . . ?
CG'6 CG'1 CG'2 119.4(4) . . ?
CG'6 CG'1 NG' 119.6(4) . . ?
CG'2 CG'1 NG' 121.0(4) . . ?
CG'3 CG'2 CG'1 121.1(4) . . ?
CG'3 CG'2 H132 119.4 . . ?
CG'1 CG'2 H132 119.4 . . ?
CG'4 CG'3 CG'2 117.7(4) . . ?
CG'4 CG'3 CG'A 120.3(4) . . ?
CG'2 CG'3 CG'A 121.8(4) . . ?
CG'3 CG'4 CG'5 122.7(4) . . ?
CG'3 CG'4 HG'4 118.6 . . ?
CG'5 CG'4 HG'4 118.6 . . ?
CG'6 CG'5 CG'4 118.1(4) . . ?
CG'6 CG'5 CGH1 122.1(4) . . ?
CG'4 CG'5 CGH1 119.8(4) . . ?
OGH CG'6 CG'1 115.8(4) . . ?
OGH CG'6 CG'5 123.3(4) . . ?
CG'1 CG'6 CG'5 120.9(4) . . ?
CH"6 OGH CG'6 118.6(3) . . ?
CG'B CG'A CG'C 109.7(6) . . ?
CG'B CG'A CG'3 111.9(5) . . ?
CG'C CG'A CG'3 111.3(5) . . ?
CG'B CG'A CG'D 108.7(6) . . ?
CG'C CG'A CG'D 107.8(5) . . ?
CG'3 CG'A CG'D 107.4(4) . . ?
CG'A CG'B H13A 109.5 . . ?
CG'A CG'B H13B 109.5 . . ?
H13A CG'B H13B 109.5 . . ?
CG'A CG'B H13C 109.5 . . ?
H13A CG'B H13C 109.5 . . ?
H13B CG'B H13C 109.5 . . ?
CG'A CG'C H13D 109.5 . . ?
CG'A CG'C H13E 109.5 . . ?
H13D CG'C H13E 109.5 . . ?
CG'A CG'C H13F 109.5 . . ?
H13D CG'C H13F 109.5 . . ?
H13E CG'C H13F 109.5 . . ?
CG'A CG'D H13G 109.5 . . ?
CG'A CG'D H13H 109.5 . . ?
H13G CG'D H13H 109.5 . . ?
CG'A CG'D H13I 109.5 . . ?
H13G CG'D H13I 109.5 . . ?
H13H CG'D H13I 109.5 . . ?
CH"5 CGH1 CGH2 109.7(4) . . ?
CH"5 CGH1 CG'5 110.0(4) . . ?
CGH2 CGH1 CG'5 110.3(4) . . ?
CH"5 CGH1 CGH3 108.8(4) . . ?
CGH2 CGH1 CGH3 108.9(4) . . ?
CG'5 CGH1 CGH3 109.1(4) . . ?
CGH1 CGH2 H13J 109.5 . . ?
CGH1 CGH2 H13K 109.5 . . ?
H13J CGH2 H13K 109.5 . . ?
CGH1 CGH2 H13L 109.5 . . ?
H13J CGH2 H13L 109.5 . . ?
H13K CGH2 H13L 109.5 . . ?
CGH1 CGH3 H13M 109.5 . . ?
CGH1 CGH3 H13N 109.5 . . ?
H13M CGH3 H13N 109.5 . . ?
CGH1 CGH3 H13O 109.5 . . ?
H13M CGH3 H13O 109.5 . . ?
H13N CGH3 H13O 109.5 . . ?
CH"2 CH"1 CH"6 119.3(4) . . ?
CH"2 CH"1 NH" 123.7(4) . . ?
CH"6 CH"1 NH" 116.9(4) . . ?
CH"3 CH"2 CH"1 120.5(4) . . ?
CH"3 CH"2 H142 119.7 . . ?
CH"1 CH"2 H142 119.7 . . ?
CH"4 CH"3 CH"2 118.4(4) . . ?
CH"4 CH"3 CH"A 118.5(4) . . ?
CH"2 CH"3 CH"A 123.0(4) . . ?
CH"3 CH"4 CH"5 122.9(4) . . ?
CH"3 CH"4 H144 118.5 . . ?
CH"5 CH"4 H144 118.5 . . ?
CH"6 CH"5 CH"4 117.3(4) . . ?
CH"6 CH"5 CGH1 122.5(4) . . ?
CH"4 CH"5 CGH1 120.2(4) . . ?
OGH CH"6 CH"5 123.3(4) . . ?
OGH CH"6 CH"1 115.4(4) . . ?
CH"5 CH"6 CH"1 121.3(4) . . ?
CH"D CH"A CH"B 108.5(4) . . ?
CH"D CH"A CH"3 109.0(4) . . ?
CH"B CH"A CH"3 112.3(4) . . ?
CH"D CH"A CH"C 110.0(4) . . ?
CH"B CH"A CH"C 107.1(4) . . ?
CH"3 CH"A CH"C 109.9(4) . . ?
CH"A CH"B H14A 109.5 . . ?
CH"A CH"B H14B 109.5 . . ?
H14A CH"B H14B 109.5 . . ?
CH"A CH"B H14C 109.5 . . ?
H14A CH"B H14C 109.5 . . ?
H14B CH"B H14C 109.5 . . ?
CH"A CH"C H14D 109.5 . . ?
CH"A CH"C H14E 109.5 . . ?
H14D CH"C H14E 109.5 . . ?
CH"A CH"C H14F 109.5 . . ?
H14D CH"C H14F 109.5 . . ?
H14E CH"C H14F 109.5 . . ?
CH"A CH"D H14G 109.5 . . ?
CH"A CH"D H14H 109.5 . . ?
H14G CH"D H14H 109.5 . . ?
CH"A CH"D H14I 109.5 . . ?
H14G CH"D H14I 109.5 . . ?
H14H CH"D H14I 109.5 . . ?
OH CH NH" 123.9(4) . . ?
OH CH NH' 123.1(4) . . ?
NH" CH NH' 113.0(4) . . ?
CH NH" CH"1 128.1(4) . . ?
CH NH" HH" 115.9 . . ?
CH"1 NH" HH" 115.9 . . ?
CH NH' CH'1 125.2(4) . . ?
CH NH' HH' 117.4 . . ?
CH'1 NH' HH' 117.4 . . ?
CH'2 CH'1 CH'6 118.7(4) . . ?
CH'2 CH'1 NH' 123.1(4) . . ?
CH'6 CH'1 NH' 118.1(4) . . ?
CH'5 CH'6 OAH 123.9(4) . . ?
CH'5 CH'6 CH'1 121.3(4) . . ?
OAH CH'6 CH'1 114.6(4) . . ?
CH'4 CH'5 CH'6 119.2(5) . . ?
CH'4 CH'5 H153 120.4 . . ?
CH'6 CH'5 H153 120.4 . . ?
CH'5 CH'4 CH'3 120.6(4) . . ?
CH'5 CH'4 H154 119.7 . . ?
CH'3 CH'4 H154 119.7 . . ?
CH'4 CH'3 CH'2 120.4(5) . . ?
CH'4 CH'3 H155 119.8 . . ?
CH'2 CH'3 H155 119.8 . . ?
CH'3 CH'2 CH'1 119.8(4) . . ?
CH'3 CH'2 H156 120.1 . . ?
CH'1 CH'2 H156 120.1 . . ?
CA"6 OAH CH'6 122.3(4) . . ?
CA"2 CA"1 CA"6 118.7(5) . . ?
CA"2 CA"1 NA" 122.9(4) . . ?
CA"6 CA"1 NA" 118.4(4) . . ?
CA"5 CA"6 OAH 124.3(5) . . ?
CA"5 CA"6 CA"1 121.7(5) . . ?
OAH CA"6 CA"1 114.0(4) . . ?
CA"6 CA"5 CA"4 118.9(5) . . ?
CA"6 CA"5 H163 120.5 . . ?
CA"4 CA"5 H163 120.5 . . ?
CA"3 CA"4 CA"5 120.0(5) . . ?
CA"3 CA"4 H164 120.0 . . ?
CA"5 CA"4 H164 120.0 . . ?
CA"4 CA"3 CA"2 120.2(6) . . ?
CA"4 CA"3 H165 119.9 . . ?
CA"2 CA"3 H165 119.9 . . ?
CA"1 CA"2 CA"3 120.4(5) . . ?
CA"1 CA"2 H166 119.8 . . ?
CA"3 CA"2 H166 119.8 . . ?
O1S S1 C11S 106.0(3) . . ?
O1S S1 C12S 105.8(4) . . ?
C11S S1 C12S 98.3(5) . . ?
O1S S1' C11S 118.6(17) . . ?
O1S S1' C12S 112.6(17) . . ?
C11S S1' C12S 106.0(15) . . ?
S1' O1S S1 10.0(17) . . ?
S1' C11S S1 7.8(14) . . ?
S1' C11S H11P 112.5 . . ?
S1 C11S H11P 109.5 . . ?
S1' C11S H11Q 113.9 . . ?
S1 C11S H11Q 109.5 . . ?
H11P C11S H11Q 109.5 . . ?
S1' C11S H11R 101.7 . . ?
S1 C11S H11R 109.5 . . ?
H11P C11S H11R 109.5 . . ?
H11Q C11S H11R 109.5 . . ?
S1' C11S H11S 109.5 . . ?
S1 C11S H11S 111.0 . . ?
H11P C11S H11S 32.2 . . ?
H11Q C11S H11S 132.4 . . ?
H11R C11S H11S 79.3 . . ?
S1' C11S H11T 109.5 . . ?
S1 C11S H11T 102.0 . . ?
H11P C11S H11T 78.8 . . ?
H11Q C11S H11T 37.1 . . ?
H11R C11S H11T 141.7 . . ?
H11S C11S H11T 109.5 . . ?
S1' C11S H11U 109.5 . . ?
S1 C11S H11U 115.1 . . ?
H11P C11S H11U 131.1 . . ?
H11Q C11S H11U 73.7 . . ?
H11R C11S H11U 36.8 . . ?
H11S C11S H11U 109.5 . . ?
H11T C11S H11U 109.5 . . ?
S1' C12S S1 8.6(13) . . ?
S1' C12S H12J 114.8 . . ?
S1 C12S H12J 109.5 . . ?
S1' C12S H12K 101.0 . . ?
S1 C12S H12K 109.5 . . ?
H12J C12S H12K 109.5 . . ?
S1' C12S H12L 112.2 . . ?
S1 C12S H12L 109.5 . . ?
H12J C12S H12L 109.5 . . ?
H12K C12S H12L 109.5 . . ?
S1' C12S H12M 109.5 . . ?
S1 C12S H12M 109.1 . . ?
H12J C12S H12M 33.6 . . ?
H12K C12S H12M 78.7 . . ?
H12L C12S H12M 134.6 . . ?
S1' C12S H12N 109.5 . . ?
S1 C12S H12N 116.9 . . ?
H12J C12S H12N 129.9 . . ?
H12K C12S H12N 37.8 . . ?
H12L C12S H12N 72.3 . . ?
H12M C12S H12N 109.5 . . ?
S1' C12S H12O 109.5 . . ?
S1 C12S H12O 102.0 . . ?
H12J C12S H12O 76.8 . . ?
H12K C12S H12O 142.8 . . ?
H12L C12S H12O 39.0 . . ?
H12M C12S H12O 109.5 . . ?
H12N C12S H12O 109.5 . . ?
O2S S2 C21S 105.1(6) . . ?
O2S S2 C22S 105.2(4) . . ?
C21S S2 C22S 101.2(14) . . ?
C21S S2' O2S 128.6(18) . . ?
C21S S2' C22S 121.2(15) . . ?
O2S S2' C22S 102.9(12) . . ?
S2 O2S S2' 36.4(7) . . ?
S2' C21S S2 34.1(9) . . ?
S2' C21S H21A 123.7 . . ?
S2 C21S H21A 109.5 . . ?
S2' C21S H21B 75.4 . . ?
S2 C21S H21B 109.5 . . ?
H21A C21S H21B 109.5 . . ?
S2' C21S H21C 121.7 . . ?
S2 C21S H21C 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
S2' C21S H21D 109.5 . . ?
S2 C21S H21D 115.7 . . ?
H21A C21S H21D 32.5 . . ?
H21B C21S H21D 77.7 . . ?
H21C C21S H21D 128.6 . . ?
S2' C21S H21E 109.5 . . ?
S2 C21S H21E 129.4 . . ?
H21A C21S H21E 120.9 . . ?
H21B C21S H21E 59.1 . . ?
H21C C21S H21E 50.6 . . ?
H21D C21S H21E 109.5 . . ?
S2' C21S H21F 109.5 . . ?
S2 C21S H21F 76.1 . . ?
H21A C21S H21F 77.0 . . ?
H21B C21S H21F 168.5 . . ?
H21C C21S H21F 59.0 . . ?
H21D C21S H21F 109.5 . . ?
H21E C21S H21F 109.5 . . ?
S2 C22S S2' 31.9(6) . . ?
S2 C22S H22B 109.5 . . ?
S2' C22S H22B 131.1 . . ?
S2 C22S H22C 109.5 . . ?
S2' C22S H22C 112.4 . . ?
H22B C22S H22C 109.5 . . ?
S2 C22S H22D 109.5 . . ?
S2' C22S H22D 79.1 . . ?
H22B C22S H22D 109.5 . . ?
H22C C22S H22D 109.5 . . ?
S2 C22S H22E 109.8 . . ?
S2' C22S H22E 109.5 . . ?
H22B C22S H22E 40.7 . . ?
H22C C22S H22E 137.5 . . ?
H22D C22S H22E 71.5 . . ?
S2 C22S H22F 80.0 . . ?
S2' C22S H22F 109.5 . . ?
H22B C22S H22F 69.5 . . ?
H22C C22S H22F 62.6 . . ?
H22D C22S H22F 169.8 . . ?
H22E C22S H22F 109.5 . . ?
S2 C22S H22G 133.1 . . ?
S2' C22S H22G 109.5 . . ?
H22B C22S H22G 116.9 . . ?
H22C C22S H22G 48.9 . . ?
H22D C22S H22G 61.5 . . ?
H22E C22S H22G 109.5 . . ?
H22F C22S H22G 109.5 . . ?
O3S S3 C32S 104.8(4) . . ?
O3S S3 C31S 106.5(3) . . ?
C32S S3 C31S 102.7(7) . . ?
O3S S3' C32S 116.3(11) . . ?
O3S S3' C31S 108.0(8) . . ?
C32S S3' C31S 109.0(9) . . ?
S3' O3S S3 46.4(5) . . ?
S3 C31S S3' 38.3(4) . . ?
S3 C31S H31A 109.5 . . ?
S3' C31S H31A 126.5 . . ?
S3 C31S H31B 109.5 . . ?
S3' C31S H31B 71.3 . . ?
H31A C31S H31B 109.5 . . ?
S3 C31S H31C 109.5 . . ?
S3' C31S H31C 120.7 . . ?
H31A C31S H31C 109.5 . . ?
H31B C31S H31C 109.5 . . ?
S3 C31S H31D 118.8 . . ?
S3' C31S H31D 109.5 . . ?
H31A C31S H31D 37.0 . . ?
H31B C31S H31D 72.8 . . ?
H31C C31S H31D 127.8 . . ?
S3 C31S H31E 128.4 . . ?
S3' C31S H31E 109.5 . . ?
H31A C31S H31E 120.2 . . ?
H31B C31S H31E 67.5 . . ?
H31C C31S H31E 42.2 . . ?
H31D C31S H31E 109.5 . . ?
S3 C31S H31F 71.5 . . ?
S3' C31S H31F 109.5 . . ?
H31A C31S H31F 72.7 . . ?
H31B C31S H31F 176.8 . . ?
H31C C31S H31F 67.4 . . ?
H31D C31S H31F 109.5 . . ?
H31E C31S H31F 109.5 . . ?
S3' C32S S3 40.4(5) . . ?
S3' C32S H32B 124.0 . . ?
S3 C32S H32B 109.5 . . ?
S3' C32S H32C 124.0 . . ?
S3 C32S H32C 109.5 . . ?
H32B C32S H32C 109.5 . . ?
S3' C32S H32D 69.1 . . ?
S3 C32S H32D 109.5 . . ?
H32B C32S H32D 109.5 . . ?
H32C C32S H32D 109.5 . . ?
S3' C32S H32E 109.5 . . ?
S3 C32S H32E 121.2 . . ?
H32B C32S H32E 34.7 . . ?
H32C C32S H32E 124.5 . . ?
H32D C32S H32E 74.8 . . ?
S3' C32S H32F 109.5 . . ?
S3 C32S H32F 69.2 . . ?
H32B C32S H32F 74.8 . . ?
H32C C32S H32F 67.7 . . ?
H32D C32S H32F 175.7 . . ?
H32E C32S H32F 109.5 . . ?
S3' C32S H32G 109.5 . . ?
S3 C32S H32G 126.8 . . ?
H32B C32S H32G 121.7 . . ?
H32C C32S H32G 41.8 . . ?
H32D C32S H32G 67.8 . . ?
H32E C32S H32G 109.5 . . ?
H32F C32S H32G 109.5 . . ?
O4S S4 C42S 121.2(10) . . ?
O4S S4 C41S 107.8(5) . . ?
C42S S4 C41S 86.5(11) . . ?
C42S S4' O4S 142.4(13) . . ?
C42S S4' C41S 100.9(8) . . ?
O4S S4' C41S 101.4(8) . . ?
S4 O4S S4' 38.7(2) . . ?
S4' C41S S4 30.5(2) . . ?
S4' C41S H41A 126.8 . . ?
S4 C41S H41A 109.5 . . ?
S4' C41S H41B 79.4 . . ?
S4 C41S H41B 109.5 . . ?
H41A C41S H41B 109.5 . . ?
S4' C41S H41C 116.4 . . ?
S4 C41S H41C 109.5 . . ?
H41A C41S H41C 109.5 . . ?
H41B C41S H41C 109.5 . . ?
S4' C41S H41D 109.5 . . ?
S4 C41S H41D 105.8 . . ?
H41A C41S H41D 27.9 . . ?
H41B C41S H41D 85.7 . . ?
H41C C41S H41D 133.4 . . ?
S4' C41S H41E 109.5 . . ?
S4 C41S H41E 135.2 . . ?
H41A C41S H41E 114.7 . . ?
H41B C41S H41E 48.4 . . ?
H41C C41S H41E 62.4 . . ?
H41D C41S H41E 109.5 . . ?
S4' C41S H41F 109.5 . . ?
S4 C41S H41F 83.1 . . ?
H41A C41S H41F 82.3 . . ?
H41B C41S H41F 157.4 . . ?
H41C C41S H41F 48.0 . . ?
H41D C41S H41F 109.5 . . ?
H41E C41S H41F 109.5 . . ?
S4' C42S S4 35.0(5) . . ?
S4' C42S H42B 116.5 . . ?
S4 C42S H42B 109.5 . . ?
S4' C42S H42C 129.1 . . ?
S4 C42S H42C 109.5 . . ?
H42B C42S H42C 109.5 . . ?
S4' C42S H42D 75.1 . . ?
S4 C42S H42D 109.5 . . ?
H42B C42S H42D 109.5 . . ?
H42C C42S H42D 109.5 . . ?
S4' C42S H42E 109.5 . . ?
S4 C42S H42E 113.9 . . ?
H42B C42S H42E 17.8 . . ?
H42C C42S H42E 120.7 . . ?
H42D C42S H42E 92.1 . . ?
S4' C42S H42F 109.5 . . ?
S4 C42S H42F 75.7 . . ?
H42B C42S H42F 91.7 . . ?
H42C C42S H42F 47.1 . . ?
H42D C42S H42F 154.0 . . ?
H42E C42S H42F 109.5 . . ?
S4' C42S H42G 109.5 . . ?
S4 C42S H42G 131.4 . . ?
H42B C42S H42G 118.4 . . ?
H42C C42S H42G 62.6 . . ?
H42D C42S H42G 47.4 . . ?
H42E C42S H42G 109.5 . . ?
H42F C42S H42G 109.5 . . ?
O5S S5 C51S 105.2(7) . . ?
O5S S5 C52S 107.9(7) . . ?
C51S S5 C52S 95.0(10) . . ?
S5 C51S H51A 109.5 . . ?
S5 C51S H51B 109.5 . . ?
H51A C51S H51B 109.5 . . ?
S5 C51S H51C 109.5 . . ?
H51A C51S H51C 109.5 . . ?
H51B C51S H51C 109.5 . . ?
S5 C52S H52B 109.5 . . ?
S5 C52S H52C 109.5 . . ?
H52B C52S H52C 109.5 . . ?
S5 C52S H52D 109.5 . . ?
H52B C52S H52D 109.5 . . ?
H52C C52S H52D 109.5 . . ?
O6S S6 C61S 105.3(9) . . ?
O6S S6 C62S 105.1(9) . . ?
C61S S6 C62S 99.8(11) . . ?
S6 C61S H61A 109.5 . . ?
S6 C61S H61B 109.5 . . ?
H61A C61S H61B 109.5 . . ?
S6 C61S H61C 109.5 . . ?
H61A C61S H61C 109.5 . . ?
H61B C61S H61C 109.5 . . ?
S6 C62S H62B 109.5 . . ?
S6 C62S H62C 109.5 . . ?
H62B C62S H62C 109.5 . . ?
S6 C62S H62D 109.5 . . ?
H62B C62S H62D 109.5 . . ?
H62C C62S H62D 109.5 . . ?
C72S S7 O7S 101.5(10) . . ?
C72S S7 C71S 111.0(13) . . ?
O7S S7 C71S 108.9(16) . . ?
C72S S7' O7S 104.9(12) . . ?
C72S S7' C71S 111.5(16) . . ?
O7S S7' C71S 95.4(13) . . ?
S7 O7S S7' 44.4(6) . . ?
S7 C71S S7' 40.8(5) . . ?
S7 C71S H71A 109.5 . . ?
S7' C71S H71A 133.7 . . ?
S7 C71S H71B 109.5 . . ?
S7' C71S H71B 70.0 . . ?
H71A C71S H71B 109.5 . . ?
S7 C71S H71C 109.5 . . ?
S7' C71S H71C 114.1 . . ?
H71A C71S H71C 109.5 . . ?
H71B C71S H71C 109.5 . . ?
S7 C71S H71D 125.6 . . ?
S7' C71S H71D 109.5 . . ?
H71A C71S H71D 52.3 . . ?
H71B C71S H71D 57.2 . . ?
H71C C71S H71D 124.9 . . ?
S7 C71S H71E 122.6 . . ?
S7' C71S H71E 109.5 . . ?
H71A C71S H71E 116.7 . . ?
H71B C71S H71E 85.8 . . ?
H71C C71S H71E 23.9 . . ?
H71D C71S H71E 109.5 . . ?
S7 C71S H71F 68.7 . . ?
S7' C71S H71F 109.5 . . ?
H71A C71S H71F 58.1 . . ?
H71B C71S H71F 163.3 . . ?
H71C C71S H71F 86.3 . . ?
H71D C71S H71F 109.5 . . ?
H71E C71S H71F 109.5 . . ?
S7' C72S S7 53.7(6) . . ?
S7' C72S H72A 127.8 . . ?
S7 C72S H72A 109.5 . . ?
S7' C72S H72B 122.7 . . ?
S7 C72S H72B 109.5 . . ?
H72A C72S H72B 109.5 . . ?
S7' C72S H72C 55.9 . . ?
S7 C72S H72C 109.5 . . ?
H72A C72S H72C 109.5 . . ?
H72B C72S H72C 109.5 . . ?
S7' C72S H72D 109.5 . . ?
S7 C72S H72D 133.4 . . ?
H72A C72S H72D 41.3 . . ?
H72B C72S H72D 114.7 . . ?
H72C C72S H72D 69.3 . . ?
S7' C72S H72E 109.5 . . ?
S7 C72S H72E 56.6 . . ?
H72A C72S H72E 68.3 . . ?
H72B C72S H72E 88.5 . . ?
H72C C72S H72E 161.0 . . ?
H72D C72S H72E 109.5 . . ?
S7' C72S H72F 109.5 . . ?
S7 C72S H72F 117.2 . . ?
H72A C72S H72F 120.4 . . ?
H72B C72S H72F 21.4 . . ?
H72C C72S H72F 88.2 . . ?
H72D C72S H72F 109.5 . . ?
H72E C72S H72F 109.5 . . ?
O8S S8 C82S 109.8(13) . . ?
O8S S8 C81S 76.7(18) . . ?
C82S S8 C81S 108(2) . . ?
S8 C81S H81A 109.5 . . ?
S8 C81S H81B 109.5 . . ?
H81A C81S H81B 109.5 . . ?
S8 C81S H81C 109.5 . . ?
H81A C81S H81C 109.5 . . ?
H81B C81S H81C 109.5 . . ?
S8 C82S H82A 109.5 . . ?
S8 C82S H82B 109.5 . . ?
H82A C82S H82B 109.5 . . ?
S8 C82S H82C 109.5 . . ?
H82A C82S H82C 109.5 . . ?
H82B C82S H82C 109.5 . . ?
O9S S9 C92S 88.2(19) . . ?
O9S S9 C91S 113.7(17) . . ?
C92S S9 C91S 129(2) . . ?
O9S S9' C92S 90(2) . . ?
O9S S9' C91S 102.6(18) . . ?
C92S S9' C91S 115(2) . . ?
S9' O9S S9 50.6(10) . . ?
S9 C91S S9' 39.0(11) . . ?
S9 C91S H91A 109.5 . . ?
S9' C91S H91A 126.0 . . ?
S9 C91S H91B 109.5 . . ?
S9' C91S H91B 121.5 . . ?
H91A C91S H91B 109.5 . . ?
S9 C91S H91C 109.5 . . ?
S9' C91S H91C 70.6 . . ?
H91A C91S H91C 109.5 . . ?
H91B C91S H91C 109.5 . . ?
S9 C91S H91D 129.7 . . ?
S9' C91S H91D 109.5 . . ?
H91A C91S H91D 49.7 . . ?
H91B C91S H91D 120.5 . . ?
H91C C91S H91D 60.0 . . ?
S9 C91S H91E 71.0 . . ?
S9' C91S H91E 109.5 . . ?
H91A C91S H91E 59.8 . . ?
H91B C91S H91E 81.6 . . ?
H91C C91S H91E 167.4 . . ?
H91D C91S H91E 109.5 . . ?
S9 C91S H91F 117.7 . . ?
S9' C91S H91F 109.5 . . ?
H91A C91S H91F 124.2 . . ?
H91B C91S H91F 27.9 . . ?
H91C C91S H91F 81.8 . . ?
H91D C91S H91F 109.5 . . ?
H91E C91S H91F 109.5 . . ?
S9' C92S S9 43.3(8) . . ?
S9' C92S H92A 129.2 . . ?
S9 C92S H92A 109.5 . . ?
S9' C92S H92B 66.5 . . ?
S9 C92S H92B 109.5 . . ?
H92A C92S H92B 109.5 . . ?
S9' C92S H92C 119.7 . . ?
S9 C92S H92C 109.5 . . ?
H92A C92S H92C 109.5 . . ?
H92B C92S H92C 109.5 . . ?
S9' C92S H92D 109.5 . . ?
S9 C92S H92D 107.1 . . ?
H92A C92S H92D 25.3 . . ?
H92B C92S H92D 87.5 . . ?
H92C C92S H92D 130.8 . . ?
S9' C92S H92E 109.5 . . ?
S9 C92S H92E 140.8 . . ?
H92A C92S H92E 109.6 . . ?
H92B C92S H92E 59.2 . . ?
H92C C92S H92E 53.3 . . ?
H92D C92S H92E 109.5 . . ?
S9' C92S H92F 109.5 . . ?
S9 C92S H92F 70.1 . . ?
H92A C92S H92F 86.4 . . ?
H92B C92S H92F 162.5 . . ?
H92C C92S H92F 56.6 . . ?
H92D C92S H92F 109.5 . . ?
H92E C92S H92F 109.5 . . ?
Cl12 C1L Cl11 121.7(8) . . ?
Cl12 C1L H1L1 106.9 . . ?
Cl11 C1L H1L1 106.9 . . ?
Cl12 C1L H1L2 106.9 . . ?
Cl11 C1L H1L2 106.9 . . ?
H1L1 C1L H1L2 106.7 . . ?
Cl21 C2L Cl22 111.8(14) . . ?
Cl21 C2L H2L1 109.3 . . ?
Cl22 C2L H2L1 109.3 . . ?
Cl21 C2L H2L2 109.3 . . ?
Cl22 C2L H2L2 109.3 . . ?
H2L1 C2L H2L2 107.9 . . ?
Cl31 C3L Cl32 111.5(9) . . ?
Cl31 C3L H3L1 109.3 . . ?
Cl32 C3L H3L1 109.3 . . ?
Cl31 C3L H3L2 109.3 . . ?
Cl32 C3L H3L2 109.3 . . ?
H3L1 C3L H3L2 108.0 . . ?
Cl42 C4L Cl41 115.3(10) . . ?
Cl42 C4L H4L1 108.5 . . ?
Cl41 C4L H4L1 108.5 . . ?
Cl42 C4L H4L2 108.5 . . ?
Cl41 C4L H4L2 108.5 . . ?
H4L1 C4L H4L2 107.5 . . ?
Cl52 C5L Cl51 114.0(9) . . ?
Cl52 C5L H5L1 108.8 . . ?
Cl51 C5L H5L1 108.8 . . ?
Cl52 C5L H5L2 108.8 . . ?
Cl51 C5L H5L2 108.8 . . ?
H5L1 C5L H5L2 107.6 . . ?
Cl61 C6L Cl62 108(2) . . ?
Cl61 C6L H6L1 110.2 . . ?
Cl62 C6L H6L1 110.2 . . ?
Cl61 C6L H6L2 110.2 . . ?
Cl62 C6L H6L2 110.2 . . ?
H6L1 C6L H6L2 108.5 . . ?
Cl71 C7L Cl72 102.8(11) . . ?
Cl71 C7L H7L1 111.2 . . ?
Cl72 C7L H7L1 111.2 . . ?
Cl71 C7L H7L2 111.2 . . ?
Cl72 C7L H7L2 111.2 . . ?
H7L1 C7L H7L2 109.1 . . ?
Cl81 C8L Cl82 108.0(8) . . ?
Cl81 C8L H8L1 110.1 . . ?
Cl82 C8L H8L1 110.1 . . ?
Cl81 C8L H8L2 110.1 . . ?
Cl82 C8L H8L2 110.1 . . ?
H8L1 C8L H8L2 108.4 . . ?
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
CA OA 1.226(6) . ?
CA NA' 1.367(6) . ?
CA NA" 1.377(6) . ?
NA" CA"1 1.408(6) . ?
NA" HA" 0.8800 . ?
NA' CA'1 1.417(6) . ?
NA' HA' 0.8800 . ?
CA'1 CA'6 1.384(7) . ?
CA'1 CA'2 1.403(7) . ?
CA'2 CA'3 1.412(8) . ?
CA'2 HA'2 0.9500 . ?
CA'3 CA'4 1.383(9) . ?
CA'3 CA'A 1.541(8) . ?
CA'4 CA'5 1.390(8) . ?
CA'4 HA'4 0.9500 . ?
CA'5 CA'6 1.391(7) . ?
CA'5 CAB1 1.534(8) . ?
CA'6 OAB 1.393(6) . ?
OAB CB"6 1.384(6) . ?
CA'A CA'B 1.458(12) . ?
CA'A CA'D 1.484(15) . ?
CA'A CA'C 1.53(2) . ?
CA'B H17A 0.9800 . ?
CA'B H17B 0.9800 . ?
CA'B H17C 0.9800 . ?
CA'C H17D 0.9800 . ?
CA'C H17E 0.9800 . ?
CA'C H17F 0.9800 . ?
CA'D H17G 0.9800 . ?
CA'D H17H 0.9800 . ?
CA'D H17I 0.9800 . ?
CAB1 CB"5 1.525(7) . ?
CAB1 CAB2 1.533(7) . ?
CAB1 CAB3 1.541(8) . ?
CAB2 H18A 0.9800 . ?
CAB2 H18B 0.9800 . ?
CAB2 H18C 0.9800 . ?
CAB3 H18D 0.9800 . ?
CAB3 H18E 0.9800 . ?
CAB3 H18F 0.9800 . ?
CB"1 CB"2 1.392(7) . ?
CB"1 CB"6 1.401(7) . ?
CB"1 NB" 1.418(6) . ?
CB"2 CB"3 1.396(7) . ?
CB"2 HB"2 0.9500 . ?
CB"3 CB"4 1.401(7) . ?
CB"3 CB"A 1.522(8) . ?
CB"4 CB"5 1.402(7) . ?
CB"4 HB"4 0.9500 . ?
CB"5 CB"6 1.393(6) . ?
CB"A CB"D 1.515(10) . ?
CB"A CB"C 1.532(9) . ?
CB"A CB"B 1.533(9) . ?
CB"B H27A 0.9800 . ?
CB"B H27B 0.9800 . ?
CB"B H27C 0.9800 . ?
CB"C H27D 0.9800 . ?
CB"C H27E 0.9800 . ?
CB"C H27F 0.9800 . ?
CB"D H27G 0.9800 . ?
CB"D H27H 0.9800 . ?
CB"D H27I 0.9800 . ?
CB OB 1.226(6) . ?
CB NB" 1.367(6) . ?
CB NB' 1.373(6) . ?
NB" HB" 0.8800 . ?
NB' CB'1 1.414(6) . ?
NB' HB' 0.8800 . ?
CB'1 CB'6 1.384(7) . ?
CB'1 CB'2 1.400(7) . ?
CB'2 CB'3 1.396(7) . ?
CB'2 H32 0.9500 . ?
CB'3 CB'4 1.387(8) . ?
CB'3 CB'A 1.538(8) . ?
CB'4 CB'5 1.386(7) . ?
CB'4 H34 0.9500 . ?
CB'5 CB'6 1.397(6) . ?
CB'5 CBC1 1.515(7) . ?
CB'6 OBC 1.395(6) . ?
OBC CC"6 1.387(5) . ?
CB'A CB'B 1.530(12) . ?
CB'A CB'C 1.535(10) . ?
CB'A CB'D 1.548(12) . ?
CB'B H37A 0.9800 . ?
CB'B H37B 0.9800 . ?
CB'B H37C 0.9800 . ?
CB'C H37D 0.9800 . ?
CB'C H37E 0.9800 . ?
CB'C H37F 0.9800 . ?
CB'D H37G 0.9800 . ?
CB'D H37H 0.9800 . ?
CB'D H37I 0.9800 . ?
CBC1 CC"5 1.532(7) . ?
CBC1 CBC2 1.535(8) . ?
CBC1 CBC3 1.567(9) . ?
CBC2 H38A 0.9800 . ?
CBC2 H38B 0.9800 . ?
CBC2 H38C 0.9800 . ?
CBC3 H38D 0.9800 . ?
CBC3 H38E 0.9800 . ?
CBC3 H38F 0.9800 . ?
CC"1 CC"6 1.392(7) . ?
CC"1 CC"2 1.399(7) . ?
CC"1 NC" 1.410(6) . ?
CC"2 CC"3 1.391(7) . ?
CC"2 H42 0.9500 . ?
CC"3 CC"4 1.394(8) . ?
CC"3 CC"A 1.543(8) . ?
CC"4 CC"5 1.385(7) . ?
CC"4 H44 0.9500 . ?
CC"5 CC"6 1.394(6) . ?
CC"A CC"D 1.41(2) . ?
CC"A CC"G 1.45(2) . ?
CC"A CC"E 1.513(19) . ?
CC"A CC"B 1.531(15) . ?
CC"A CC"C 1.577(19) . ?
CC"A CC"F 1.65(3) . ?
CC"B H47A 0.9800 . ?
CC"B H47B 0.9800 . ?
CC"B H47C 0.9800 . ?
CC"C H47D 0.9800 . ?
CC"C H47E 0.9800 . ?
CC"C H47F 0.9800 . ?
CC"D H47G 0.9800 . ?
CC"D H47H 0.9800 . ?
CC"D H47I 0.9800 . ?
CC"E H47J 0.9800 . ?
CC"E H47K 0.9800 . ?
CC"E H47L 0.9800 . ?
CC"F H47M 0.9800 . ?
CC"F H47N 0.9800 . ?
CC"F H47O 0.9800 . ?
CC"G H47P 0.9800 . ?
CC"G H47Q 0.9800 . ?
CC"G H47R 0.9800 . ?
CC OC 1.230(6) . ?
CC NC" 1.370(6) . ?
CC NC' 1.373(6) . ?
NC" HC" 0.8800 . ?
NC' CC'1 1.404(6) . ?
NC' HC' 0.8800 . ?
CC'1 CC'2 1.402(6) . ?
CC'1 CC'6 1.405(6) . ?
CC'2 CC'3 1.391(7) . ?
CC'2 H52 0.9500 . ?
CC'3 CC'4 1.388(7) . ?
CC'3 CC'A 1.541(6) . ?
CC'4 CC'5 1.408(6) . ?
CC'4 H54 0.9500 . ?
CC'5 CC'6 1.388(6) . ?
CC'5 CCD1 1.518(6) . ?
CC'6 OCD 1.382(5) . ?
OCD CD"6 1.394(5) . ?
CC'A CC'B 1.497(10) . ?
CC'A CC'C 1.511(9) . ?
CC'A CC'D 1.551(8) . ?
CC'B H57A 0.9800 . ?
CC'B H57B 0.9800 . ?
CC'B H57C 0.9800 . ?
CC'C H57D 0.9800 . ?
CC'C H57E 0.9800 . ?
CC'C H57F 0.9800 . ?
CC'D H57G 0.9800 . ?
CC'D H57H 0.9800 . ?
CC'D H57I 0.9800 . ?
CCD1 CD"5 1.527(6) . ?
CCD1 CCD3 1.528(7) . ?
CCD1 CCD2 1.545(7) . ?
CCD2 H58A 0.9800 . ?
CCD2 H58B 0.9800 . ?
CCD2 H58C 0.9800 . ?
CCD3 H58D 0.9800 . ?
CCD3 H58E 0.9800 . ?
CCD3 H58F 0.9800 . ?
CD"1 CD"2 1.394(6) . ?
CD"1 ND" 1.404(5) . ?
CD"1 CD"6 1.404(6) . ?
CD"2 CD"3 1.397(6) . ?
CD"2 H62 0.9500 . ?
CD"3 CD"4 1.389(6) . ?
CD"3 CD"A 1.534(6) . ?
CD"4 CD"5 1.397(6) . ?
CD"4 H64 0.9500 . ?
CD"5 CD"6 1.391(6) . ?
CD"A CD"B 1.524(7) . ?
CD"A CD"D 1.533(7) . ?
CD"A CD"C 1.546(7) . ?
CD"B H67A 0.9800 . ?
CD"B H67B 0.9800 . ?
CD"B H67C 0.9800 . ?
CD"C H67D 0.9800 . ?
CD"C H67E 0.9800 . ?
CD"C H67F 0.9800 . ?
CD"D H67G 0.9800 . ?
CD"D H67H 0.9800 . ?
CD"D H67I 0.9800 . ?
CD OD 1.229(5) . ?
CD ND" 1.365(5) . ?
CD ND' 1.373(5) . ?
ND" HD" 0.8800 . ?
ND' CD'1 1.411(5) . ?
ND' HD' 0.8800 . ?
CD'1 CD'2 1.389(6) . ?
CD'1 CD'6 1.404(6) . ?
CD'6 CD'5 1.386(6) . ?
CD'6 ODE 1.388(5) . ?
CD'5 CD'4 1.389(7) . ?
CD'5 H73 0.9500 . ?
CD'4 CD'3 1.387(7) . ?
CD'4 H74 0.9500 . ?
CD'3 CD'2 1.388(6) . ?
CD'3 H75 0.9500 . ?
CD'2 H76 0.9500 . ?
ODE CE"6 1.374(5) . ?
CE"1 CE"2 1.389(7) . ?
CE"1 CE"6 1.391(6) . ?
CE"1 NE" 1.409(6) . ?
CE"6 CE"5 1.393(6) . ?
CE"5 CE"4 1.382(8) . ?
CE"5 H83 0.9500 . ?
CE"4 CE"3 1.368(9) . ?
CE"4 H84 0.9500 . ?
CE"3 CE"2 1.385(9) . ?
CE"3 H85 0.9500 . ?
CE"2 H86 0.9500 . ?
CE OE 1.212(6) . ?
CE NE' 1.370(6) . ?
CE NE" 1.387(6) . ?
NE" HE" 0.8800 . ?
NE' CE'1 1.403(6) . ?
NE' HE' 0.8800 . ?
CE'1 CE'6 1.385(7) . ?
CE'1 CE'2 1.405(6) . ?
CE'2 CE'3 1.383(6) . ?
CE'2 H92 0.9500 . ?
CE'3 CE'4 1.388(7) . ?
CE'3 CE'A 1.541(7) . ?
CE'4 CE'5 1.405(6) . ?
CE'4 H94 0.9500 . ?
CE'5 CE'6 1.379(6) . ?
CE'5 CEF1 1.527(7) . ?
CE'6 OEF 1.393(5) . ?
OEF CF"6 1.386(5) . ?
CE'A CE'D 1.526(8) . ?
CE'A CE'C 1.542(9) . ?
CE'A CE'B 1.547(10) . ?
CE'B H97A 0.9800 . ?
CE'B H97B 0.9800 . ?
CE'B H97C 0.9800 . ?
CE'C H97D 0.9800 . ?
CE'C H97E 0.9800 . ?
CE'C H97F 0.9800 . ?
CE'D H97G 0.9800 . ?
CE'D H97H 0.9800 . ?
CE'D H97I 0.9800 . ?
CEF1 CF"5 1.530(6) . ?
CEF1 CEF3 1.531(8) . ?
CEF1 CEF2 1.543(7) . ?
CEF2 H98A 0.9800 . ?
CEF2 H98B 0.9800 . ?
CEF2 H98C 0.9800 . ?
CEF3 H98D 0.9800 . ?
CEF3 H98E 0.9800 . ?
CEF3 H98F 0.9800 . ?
CF"1 CF"2 1.388(7) . ?
CF"1 CF"6 1.398(6) . ?
CF"1 NF" 1.425(5) . ?
CF"2 CF"3 1.392(7) . ?
CF"2 H102 0.9500 . ?
CF"3 CF"4 1.404(7) . ?
CF"3 CF"A 1.541(8) . ?
CF"4 CF"5 1.390(7) . ?
CF"4 H104 0.9500 . ?
CF"5 CF"6 1.393(6) . ?
CF"A CF"C 1.433(15) . ?
CF"A CF"D 1.46(2) . ?
CF"A CF"B 1.623(17) . ?
CF"B H10A 0.9800 . ?
CF"B H10B 0.9800 . ?
CF"B H10C 0.9800 . ?
CF"C H10D 0.9800 . ?
CF"C H10E 0.9800 . ?
CF"C H10F 0.9800 . ?
CF"D H10G 0.9800 . ?
CF"D H10H 0.9800 . ?
CF"D H10I 0.9800 . ?
CF OF 1.230(6) . ?
CF NF" 1.357(6) . ?
CF NF' 1.382(5) . ?
NF" HF" 0.8800 . ?
NF' CF'1 1.407(6) . ?
NF' HF' 0.8800 . ?
CF'1 CF'2 1.389(6) . ?
CF'1 CF'6 1.406(5) . ?
CF'2 CF'3 1.410(6) . ?
CF'2 H112 0.9500 . ?
CF'3 CF'4 1.383(6) . ?
CF'3 CF'A 1.536(6) . ?
CF'4 CF'5 1.402(6) . ?
CF'4 H114 0.9500 . ?
CF'5 CF'6 1.381(6) . ?
CF'5 CFG1 1.535(5) . ?
CF'6 OFG 1.382(5) . ?
OFG CG"6 1.388(5) . ?
CF'A CF'C 1.449(10) . ?
CF'A CF'D 1.471(10) . ?
CF'A CF'B 1.491(11) . ?
CF'B H11A 0.9800 . ?
CF'B H11B 0.9800 . ?
CF'B H11C 0.9800 . ?
CF'C H11D 0.9800 . ?
CF'C H11E 0.9800 . ?
CF'C H11F 0.9800 . ?
CF'D H11G 0.9800 . ?
CF'D H11H 0.9800 . ?
CF'D H11I 0.9800 . ?
CFG1 CG"5 1.530(6) . ?
CFG1 CFG2 1.538(6) . ?
CFG1 CFG3 1.541(6) . ?
CFG2 H11J 0.9800 . ?
CFG2 H11K 0.9800 . ?
CFG2 H11L 0.9800 . ?
CFG3 H11M 0.9800 . ?
CFG3 H11N 0.9800 . ?
CFG3 H11O 0.9800 . ?
CG"1 CG"2 1.391(6) . ?
CG"1 CG"6 1.406(6) . ?
CG"1 NG" 1.411(5) . ?
CG"2 CG"3 1.400(6) . ?
CG"2 H122 0.9500 . ?
CG"3 CG"4 1.379(7) . ?
CG"3 CG"A 1.539(6) . ?
CG"4 CG"5 1.405(6) . ?
CG"4 H124 0.9500 . ?
CG"5 CG"6 1.376(6) . ?
CG"A CG"D 1.520(8) . ?
CG"A CG"C 1.521(10) . ?
CG"A CG"B 1.551(10) . ?
CG"B H12A 0.9800 . ?
CG"B H12B 0.9800 . ?
CG"B H12C 0.9800 . ?
CG"C H12D 0.9800 . ?
CG"C H12E 0.9800 . ?
CG"C H12F 0.9800 . ?
CG"D H12G 0.9800 . ?
CG"D H12H 0.9800 . ?
CG"D H12I 0.9800 . ?
CG OG 1.224(5) . ?
CG NG' 1.359(6) . ?
CG NG" 1.380(5) . ?
NG" HG" 0.8800 . ?
NG' CG'1 1.407(5) . ?
NG' HG' 0.8800 . ?
CG'1 CG'6 1.391(6) . ?
CG'1 CG'2 1.400(6) . ?
CG'2 CG'3 1.396(6) . ?
CG'2 H132 0.9500 . ?
CG'3 CG'4 1.392(7) . ?
CG'3 CG'A 1.543(7) . ?
CG'4 CG'5 1.395(6) . ?
CG'4 HG'4 0.9500 . ?
CG'5 CG'6 1.394(6) . ?
CG'5 CGH1 1.537(6) . ?
CG'6 OGH 1.385(5) . ?
OGH CH"6 1.383(5) . ?
CG'A CG'B 1.506(9) . ?
CG'A CG'C 1.517(8) . ?
CG'A CG'D 1.568(9) . ?
CG'B H13A 0.9800 . ?
CG'B H13B 0.9800 . ?
CG'B H13C 0.9800 . ?
CG'C H13D 0.9800 . ?
CG'C H13E 0.9800 . ?
CG'C H13F 0.9800 . ?
CG'D H13G 0.9800 . ?
CG'D H13H 0.9800 . ?
CG'D H13I 0.9800 . ?
CGH1 CH"5 1.525(6) . ?
CGH1 CGH2 1.534(7) . ?
CGH1 CGH3 1.538(7) . ?
CGH2 H13J 0.9800 . ?
CGH2 H13K 0.9800 . ?
CGH2 H13L 0.9800 . ?
CGH3 H13M 0.9800 . ?
CGH3 H13N 0.9800 . ?
CGH3 H13O 0.9800 . ?
CH"1 CH"2 1.397(6) . ?
CH"1 CH"6 1.398(6) . ?
CH"1 NH" 1.413(5) . ?
CH"2 CH"3 1.395(6) . ?
CH"2 H142 0.9500 . ?
CH"3 CH"4 1.380(7) . ?
CH"3 CH"A 1.541(7) . ?
CH"4 CH"5 1.401(7) . ?
CH"4 H144 0.9500 . ?
CH"5 CH"6 1.392(6) . ?
CH"A CH"D 1.533(7) . ?
CH"A CH"B 1.534(7) . ?
CH"A CH"C 1.544(7) . ?
CH"B H14A 0.9800 . ?
CH"B H14B 0.9800 . ?
CH"B H14C 0.9800 . ?
CH"C H14D 0.9800 . ?
CH"C H14E 0.9800 . ?
CH"C H14F 0.9800 . ?
CH"D H14G 0.9800 . ?
CH"D H14H 0.9800 . ?
CH"D H14I 0.9800 . ?
CH OH 1.238(5) . ?
CH NH" 1.362(5) . ?
CH NH' 1.365(5) . ?
NH" HH" 0.8800 . ?
NH' CH'1 1.409(5) . ?
NH' HH' 0.8800 . ?
CH'1 CH'2 1.394(6) . ?
CH'1 CH'6 1.408(6) . ?
CH'6 CH'5 1.385(6) . ?
CH'6 OAH 1.388(6) . ?
CH'5 CH'4 1.379(8) . ?
CH'5 H153 0.9500 . ?
CH'4 CH'3 1.392(8) . ?
CH'4 H154 0.9500 . ?
CH'3 CH'2 1.394(7) . ?
CH'3 H155 0.9500 . ?
CH'2 H156 0.9500 . ?
OAH CA"6 1.385(6) . ?
CA"1 CA"2 1.392(7) . ?
CA"1 CA"6 1.394(7) . ?
CA"6 CA"5 1.379(7) . ?
CA"5 CA"4 1.410(9) . ?
CA"5 H163 0.9500 . ?
CA"4 CA"3 1.382(9) . ?
CA"4 H164 0.9500 . ?
CA"3 CA"2 1.392(8) . ?
CA"3 H165 0.9500 . ?
CA"2 H166 0.9500 . ?
S1 O1S 1.495(5) . ?
S1 C11S 1.762(8) . ?
S1 C12S 1.787(9) . ?
S1' O1S 1.406(18) . ?
S1' C11S 1.62(2) . ?
S1' C12S 1.74(2) . ?
C11S H11P 0.9800 . ?
C11S H11Q 0.9800 . ?
C11S H11R 0.9800 . ?
C11S H11S 0.9800 . ?
C11S H11T 0.9800 . ?
C11S H11U 0.9800 . ?
C12S H12J 0.9800 . ?
C12S H12K 0.9800 . ?
C12S H12L 0.9800 . ?
C12S H12M 0.9800 . ?
C12S H12N 0.9800 . ?
C12S H12O 0.9800 . ?
S2 O2S 1.494(4) . ?
S2 C21S 1.670(14) . ?
S2 C22S 1.710(10) . ?
S2' C21S 1.26(2) . ?
S2' O2S 1.527(14) . ?
S2' C22S 1.73(2) . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
C21S H21D 0.9800 . ?
C21S H21E 0.9800 . ?
C21S H21F 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
C22S H22D 0.9800 . ?
C22S H22E 0.9800 . ?
C22S H22F 0.9800 . ?
C22S H22G 0.9800 . ?
S3 O3S 1.515(5) . ?
S3 C32S 1.767(9) . ?
S3 C31S 1.781(11) . ?
S3' O3S 1.463(12) . ?
S3' C32S 1.604(16) . ?
S3' C31S 1.799(19) . ?
C31S H31A 0.9800 . ?
C31S H31B 0.9800 . ?
C31S H31C 0.9800 . ?
C31S H31D 0.9800 . ?
C31S H31E 0.9800 . ?
C31S H31F 0.9800 . ?
C32S H32B 0.9800 . ?
C32S H32C 0.9800 . ?
C32S H32D 0.9800 . ?
C32S H32E 0.9800 . ?
C32S H32F 0.9800 . ?
C32S H32G 0.9800 . ?
S4 O4S 1.339(7) . ?
S4 C42S 1.657(16) . ?
S4 C41S 1.822(14) . ?
S4' C42S 1.256(18) . ?
S4' O4S 1.505(6) . ?
S4' C41S 1.806(14) . ?
C41S H41A 0.9800 . ?
C41S H41B 0.9800 . ?
C41S H41C 0.9800 . ?
C41S H41D 0.9800 . ?
C41S H41E 0.9800 . ?
C41S H41F 0.9800 . ?
C42S H42B 0.9800 . ?
C42S H42C 0.9800 . ?
C42S H42D 0.9800 . ?
C42S H42E 0.9800 . ?
C42S H42F 0.9800 . ?
C42S H42G 0.9800 . ?
S5 O5S 1.453(11) . ?
S5 C51S 1.670(14) . ?
S5 C52S 1.711(15) . ?
C51S H51A 0.9800 . ?
C51S H51B 0.9800 . ?
C51S H51C 0.9800 . ?
C52S H52B 0.9800 . ?
C52S H52C 0.9800 . ?
C52S H52D 0.9800 . ?
S6 O6S 1.485(9) . ?
S6 C61S 1.793(9) . ?
S6 C62S 1.89(3) . ?
C61S H61A 0.9800 . ?
C61S H61B 0.9800 . ?
C61S H61C 0.9800 . ?
C62S H62B 0.9800 . ?
C62S H62C 0.9800 . ?
C62S H62D 0.9800 . ?
S7 C72S 1.501(15) . ?
S7 O7S 1.603(19) . ?
S7 C71S 1.703(18) . ?
S7' C72S 1.274(17) . ?
S7' O7S 1.74(2) . ?
S7' C71S 1.90(2) . ?
C71S H71A 0.9800 . ?
C71S H71B 0.9800 . ?
C71S H71C 0.9800 . ?
C71S H71D 0.9800 . ?
C71S H71E 0.9800 . ?
C71S H71F 0.9800 . ?
C72S H72A 0.9800 . ?
C72S H72B 0.9800 . ?
C72S H72C 0.9800 . ?
C72S H72D 0.9800 . ?
C72S H72E 0.9800 . ?
C72S H72F 0.9800 . ?
S8 O8S 1.526(16) . ?
S8 C82S 1.795(10) . ?
S8 C81S 2.02(6) . ?
C81S H81A 0.9800 . ?
C81S H81B 0.9800 . ?
C81S H81C 0.9800 . ?
C82S H82A 0.9800 . ?
C82S H82B 0.9800 . ?
C82S H82C 0.9800 . ?
S9 O9S 1.57(2) . ?
S9 C92S 1.803(10) . ?
S9 C91S 1.82(5) . ?
S9' O9S 1.53(2) . ?
S9' C92S 1.79(4) . ?
S9' C91S 2.08(4) . ?
C91S H91A 0.9800 . ?
C91S H91B 0.9800 . ?
C91S H91C 0.9800 . ?
C91S H91D 0.9800 . ?
C91S H91E 0.9800 . ?
C91S H91F 0.9800 . ?
C92S H92A 0.9800 . ?
C92S H92B 0.9800 . ?
C92S H92C 0.9800 . ?
C92S H92D 0.9800 . ?
C92S H92E 0.9800 . ?
C92S H92F 0.9800 . ?
C1L Cl12 1.579(19) . ?
C1L Cl11 1.687(18) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?
C2L Cl21 1.51(2) . ?
C2L Cl22 1.675(19) . ?
C2L H2L1 0.9900 . ?
C2L H2L2 0.9900 . ?
C3L Cl31 1.689(14) . ?
C3L Cl32 1.777(14) . ?
C3L H3L1 0.9900 . ?
C3L H3L2 0.9900 . ?
C4L Cl42 1.593(18) . ?
C4L Cl41 1.718(14) . ?
C4L H4L1 0.9900 . ?
C4L H4L2 0.9900 . ?
C5L Cl52 1.713(10) . ?
C5L Cl51 1.738(10) . ?
C5L H5L1 0.9900 . ?
C5L H5L2 0.9900 . ?
C6L Cl61 1.69(4) . ?
C6L Cl62 1.734(10) . ?
C6L H6L1 0.9900 . ?
C6L H6L2 0.9900 . ?
C7L Cl71 1.630(17) . ?
C7L Cl72 1.820(19) . ?
C7L H7L1 0.9900 . ?
C7L H7L2 0.9900 . ?
C8L Cl81 1.723(10) . ?
C8L Cl82 1.724(10) . ?
C8L H8L1 0.9900 . ?
C8L H8L2 0.9900 . ?
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
NA" HA" OB 0.88 2.59 3.332(5) 142.1 .
NA' HA' OB 0.88 1.97 2.830(6) 166.2 .
NB" HB" O4S 0.88 2.16 2.814(6) 130.3 .
NB' HB' O4S 0.88 2.62 3.058(6) 111.8 .
NB' HB' OH 0.88 2.53 3.324(5) 150.8 .
NC" HC" OH 0.88 2.19 2.980(5) 148.6 .
NC' HC' OH 0.88 2.05 2.882(5) 156.2 .
ND" HD" O3S 0.88 2.14 2.903(5) 144.3 .
ND' HD' O3S 0.88 2.06 2.882(5) 155.6 .
ND' HD' S3 0.88 3.01 3.799(4) 150.7 .
NE' HE' OF 0.88 1.95 2.825(5) 174.0 .
NF" HF" O2S 0.88 2.09 2.822(5) 140.2 .
NF' HF' OD 0.88 2.50 3.332(5) 156.9 .
NG" HG" OD 0.88 2.23 3.016(4) 148.8 .
NG' HG' OD 0.88 2.03 2.862(5) 156.4 .
NH" HH" O1S 0.88 2.14 2.937(5) 149.8 .
NH' HH' O1S 0.88 2.06 2.890(5) 157.3 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
OA CA NA" CA"1 -16.7(8) . . . . ?
NA' CA NA" CA"1 162.9(4) . . . . ?
OA CA NA' CA'1 2.7(8) . . . . ?
NA" CA NA' CA'1 -176.9(5) . . . . ?
CA NA' CA'1 CA'6 162.3(5) . . . . ?
CA NA' CA'1 CA'2 -21.4(8) . . . . ?
CA'6 CA'1 CA'2 CA'3 1.4(9) . . . . ?
NA' CA'1 CA'2 CA'3 -174.8(5) . . . . ?
CA'1 CA'2 CA'3 CA'4 3.1(9) . . . . ?
CA'1 CA'2 CA'3 CA'A 178.9(6) . . . . ?
CA'2 CA'3 CA'4 CA'5 -3.6(10) . . . . ?
CA'A CA'3 CA'4 CA'5 -179.2(7) . . . . ?
CA'3 CA'4 CA'5 CA'6 -0.4(9) . . . . ?
CA'3 CA'4 CA'5 CAB1 -179.2(6) . . . . ?
CA'2 CA'1 CA'6 CA'5 -5.6(8) . . . . ?
NA' CA'1 CA'6 CA'5 170.8(5) . . . . ?
CA'2 CA'1 CA'6 OAB 176.2(5) . . . . ?
NA' CA'1 CA'6 OAB -7.4(7) . . . . ?
CA'4 CA'5 CA'6 CA'1 5.1(8) . . . . ?
CAB1 CA'5 CA'6 CA'1 -176.1(5) . . . . ?
CA'4 CA'5 CA'6 OAB -176.8(5) . . . . ?
CAB1 CA'5 CA'6 OAB 2.1(7) . . . . ?
CA'1 CA'6 OAB CB"6 141.7(4) . . . . ?
CA'5 CA'6 OAB CB"6 -36.6(6) . . . . ?
CA'4 CA'3 CA'A CA'B -143.8(10) . . . . ?
CA'2 CA'3 CA'A CA'B 40.5(13) . . . . ?
CA'4 CA'3 CA'A CA'D -17.3(17) . . . . ?
CA'2 CA'3 CA'A CA'D 167.1(14) . . . . ?
CA'4 CA'3 CA'A CA'C 96.9(13) . . . . ?
CA'2 CA'3 CA'A CA'C -78.7(13) . . . . ?
CA'4 CA'5 CAB1 CB"5 -147.4(5) . . . . ?
CA'6 CA'5 CAB1 CB"5 33.8(6) . . . . ?
CA'4 CA'5 CAB1 CAB2 -23.0(7) . . . . ?
CA'6 CA'5 CAB1 CAB2 158.3(5) . . . . ?
CA'4 CA'5 CAB1 CAB3 97.6(6) . . . . ?
CA'6 CA'5 CAB1 CAB3 -81.1(6) . . . . ?
CB"6 CB"1 CB"2 CB"3 1.9(7) . . . . ?
NB" CB"1 CB"2 CB"3 -174.3(5) . . . . ?
CB"1 CB"2 CB"3 CB"4 0.7(8) . . . . ?
CB"1 CB"2 CB"3 CB"A -177.3(5) . . . . ?
CB"2 CB"3 CB"4 CB"5 0.5(8) . . . . ?
CB"A CB"3 CB"4 CB"5 178.5(5) . . . . ?
CB"3 CB"4 CB"5 CB"6 -4.1(8) . . . . ?
CB"3 CB"4 CB"5 CAB1 170.3(5) . . . . ?
CAB2 CAB1 CB"5 CB"6 -163.6(5) . . . . ?
CA'5 CAB1 CB"5 CB"6 -39.4(6) . . . . ?
CAB3 CAB1 CB"5 CB"6 76.9(6) . . . . ?
CAB2 CAB1 CB"5 CB"4 22.0(7) . . . . ?
CA'5 CAB1 CB"5 CB"4 146.1(5) . . . . ?
CAB3 CAB1 CB"5 CB"4 -97.5(6) . . . . ?
CA'6 OAB CB"6 CB"5 30.7(6) . . . . ?
CA'6 OAB CB"6 CB"1 -152.5(4) . . . . ?
CB"4 CB"5 CB"6 OAB -176.4(4) . . . . ?
CAB1 CB"5 CB"6 OAB 8.8(7) . . . . ?
CB"4 CB"5 CB"6 CB"1 6.8(7) . . . . ?
CAB1 CB"5 CB"6 CB"1 -167.9(4) . . . . ?
CB"2 CB"1 CB"6 OAB 177.4(4) . . . . ?
NB" CB"1 CB"6 OAB -6.6(7) . . . . ?
CB"2 CB"1 CB"6 CB"5 -5.8(7) . . . . ?
NB" CB"1 CB"6 CB"5 170.2(4) . . . . ?
CB"2 CB"3 CB"A CB"D 93.1(7) . . . . ?
CB"4 CB"3 CB"A CB"D -84.9(7) . . . . ?
CB"2 CB"3 CB"A CB"C -27.1(8) . . . . ?
CB"4 CB"3 CB"A CB"C 155.0(6) . . . . ?
CB"2 CB"3 CB"A CB"B -146.2(6) . . . . ?
CB"4 CB"3 CB"A CB"B 35.9(8) . . . . ?
OB CB NB" CB"1 -11.8(8) . . . . ?
NB' CB NB" CB"1 168.2(5) . . . . ?
CB"2 CB"1 NB" CB -121.4(5) . . . . ?
CB"6 CB"1 NB" CB 62.6(7) . . . . ?
OB CB NB' CB'1 27.6(8) . . . . ?
NB" CB NB' CB'1 -152.4(5) . . . . ?
CB NB' CB'1 CB'6 154.3(5) . . . . ?
CB NB' CB'1 CB'2 -22.7(8) . . . . ?
CB'6 CB'1 CB'2 CB'3 -0.1(8) . . . . ?
NB' CB'1 CB'2 CB'3 176.9(5) . . . . ?
CB'1 CB'2 CB'3 CB'4 -3.3(8) . . . . ?
CB'1 CB'2 CB'3 CB'A 178.7(5) . . . . ?
CB'2 CB'3 CB'4 CB'5 3.3(9) . . . . ?
CB'A CB'3 CB'4 CB'5 -178.7(5) . . . . ?
CB'3 CB'4 CB'5 CB'6 0.1(8) . . . . ?
CB'3 CB'4 CB'5 CBC1 -173.7(5) . . . . ?
CB'2 CB'1 CB'6 OBC -178.3(4) . . . . ?
NB' CB'1 CB'6 OBC 4.5(6) . . . . ?
CB'2 CB'1 CB'6 CB'5 3.7(7) . . . . ?
NB' CB'1 CB'6 CB'5 -173.5(4) . . . . ?
CB'4 CB'5 CB'6 CB'1 -3.7(7) . . . . ?
CBC1 CB'5 CB'6 CB'1 170.3(5) . . . . ?
CB'4 CB'5 CB'6 OBC 178.4(4) . . . . ?
CBC1 CB'5 CB'6 OBC -7.5(7) . . . . ?
CB'1 CB'6 OBC CC"6 165.5(4) . . . . ?
CB'5 CB'6 OBC CC"6 -16.5(6) . . . . ?
CB'4 CB'3 CB'A CB'B -52.3(9) . . . . ?
CB'2 CB'3 CB'A CB'B 125.6(8) . . . . ?
CB'4 CB'3 CB'A CB'C -171.8(7) . . . . ?
CB'2 CB'3 CB'A CB'C 6.1(9) . . . . ?
CB'4 CB'3 CB'A CB'D 67.8(9) . . . . ?
CB'2 CB'3 CB'A CB'D -114.3(8) . . . . ?
CB'4 CB'5 CBC1 CC"5 -159.6(5) . . . . ?
CB'6 CB'5 CBC1 CC"5 26.6(7) . . . . ?
CB'4 CB'5 CBC1 CBC2 -37.0(8) . . . . ?
CB'6 CB'5 CBC1 CBC2 149.3(6) . . . . ?
CB'4 CB'5 CBC1 CBC3 84.8(7) . . . . ?
CB'6 CB'5 CBC1 CBC3 -88.9(6) . . . . ?
CC"6 CC"1 CC"2 CC"3 -1.1(7) . . . . ?
NC" CC"1 CC"2 CC"3 175.5(5) . . . . ?
CC"1 CC"2 CC"3 CC"4 1.1(8) . . . . ?
CC"1 CC"2 CC"3 CC"A -179.5(6) . . . . ?
CC"2 CC"3 CC"4 CC"5 -0.5(9) . . . . ?
CC"A CC"3 CC"4 CC"5 -179.9(6) . . . . ?
CC"3 CC"4 CC"5 CC"6 -0.1(8) . . . . ?
CC"3 CC"4 CC"5 CBC1 175.9(5) . . . . ?
CB'5 CBC1 CC"5 CC"4 159.2(5) . . . . ?
CBC2 CBC1 CC"5 CC"4 36.1(8) . . . . ?
CBC3 CBC1 CC"5 CC"4 -84.0(6) . . . . ?
CB'5 CBC1 CC"5 CC"6 -25.0(7) . . . . ?
CBC2 CBC1 CC"5 CC"6 -148.1(6) . . . . ?
CBC3 CBC1 CC"5 CC"6 91.9(6) . . . . ?
CB'6 OBC CC"6 CC"1 -161.9(4) . . . . ?
CB'6 OBC CC"6 CC"5 18.3(6) . . . . ?
CC"2 CC"1 CC"6 OBC -179.2(4) . . . . ?
NC" CC"1 CC"6 OBC 4.0(6) . . . . ?
CC"2 CC"1 CC"6 CC"5 0.6(7) . . . . ?
NC" CC"1 CC"6 CC"5 -176.2(4) . . . . ?
CC"4 CC"5 CC"6 OBC 179.8(4) . . . . ?
CBC1 CC"5 CC"6 OBC 3.7(7) . . . . ?
CC"4 CC"5 CC"6 CC"1 0.0(7) . . . . ?
CBC1 CC"5 CC"6 CC"1 -176.0(4) . . . . ?
CC"2 CC"3 CC"A CC"D 60.5(17) . . . . ?
CC"4 CC"3 CC"A CC"D -120.1(16) . . . . ?
CC"2 CC"3 CC"A CC"G -121.8(13) . . . . ?
CC"4 CC"3 CC"A CC"G 57.7(14) . . . . ?
CC"2 CC"3 CC"A CC"E -4.1(15) . . . . ?
CC"4 CC"3 CC"A CC"E 175.3(12) . . . . ?
CC"2 CC"3 CC"A CC"B -172.4(10) . . . . ?
CC"4 CC"3 CC"A CC"B 7.0(13) . . . . ?
CC"2 CC"3 CC"A CC"C -62.4(12) . . . . ?
CC"4 CC"3 CC"A CC"C 117.0(10) . . . . ?
CC"2 CC"3 CC"A CC"F 108(2) . . . . ?
CC"4 CC"3 CC"A CC"F -73(2) . . . . ?
OC CC NC" CC"1 10.2(8) . . . . ?
NC' CC NC" CC"1 -170.5(4) . . . . ?
CC"6 CC"1 NC" CC -160.4(4) . . . . ?
CC"2 CC"1 NC" CC 23.0(7) . . . . ?
OC CC NC' CC'1 10.4(8) . . . . ?
NC" CC NC' CC'1 -168.9(4) . . . . ?
CC NC' CC'1 CC'2 35.5(7) . . . . ?
CC NC' CC'1 CC'6 -147.1(4) . . . . ?
NC' CC'1 CC'2 CC'3 176.2(4) . . . . ?
CC'6 CC'1 CC'2 CC'3 -1.2(7) . . . . ?
CC'1 CC'2 CC'3 CC'4 0.2(7) . . . . ?
CC'1 CC'2 CC'3 CC'A -177.9(5) . . . . ?
CC'2 CC'3 CC'4 CC'5 -0.1(7) . . . . ?
CC'A CC'3 CC'4 CC'5 177.9(5) . . . . ?
CC'3 CC'4 CC'5 CC'6 1.1(7) . . . . ?
CC'3 CC'4 CC'5 CCD1 -178.3(4) . . . . ?
CC'4 CC'5 CC'6 OCD 178.1(4) . . . . ?
CCD1 CC'5 CC'6 OCD -2.5(7) . . . . ?
CC'4 CC'5 CC'6 CC'1 -2.2(6) . . . . ?
CCD1 CC'5 CC'6 CC'1 177.2(4) . . . . ?
CC'2 CC'1 CC'6 OCD -178.0(4) . . . . ?
NC' CC'1 CC'6 OCD 4.5(6) . . . . ?
CC'2 CC'1 CC'6 CC'5 2.3(7) . . . . ?
NC' CC'1 CC'6 CC'5 -175.2(4) . . . . ?
CC'5 CC'6 OCD CD"6 -0.3(6) . . . . ?
CC'1 CC'6 OCD CD"6 -179.9(4) . . . . ?
CC'4 CC'3 CC'A CC'B -118.8(6) . . . . ?
CC'2 CC'3 CC'A CC'B 59.2(7) . . . . ?
CC'4 CC'3 CC'A CC'C 119.9(6) . . . . ?
CC'2 CC'3 CC'A CC'C -62.2(7) . . . . ?
CC'4 CC'3 CC'A CC'D 2.4(8) . . . . ?
CC'2 CC'3 CC'A CC'D -179.7(5) . . . . ?
CC'6 CC'5 CCD1 CD"5 1.5(6) . . . . ?
CC'4 CC'5 CCD1 CD"5 -179.1(4) . . . . ?
CC'6 CC'5 CCD1 CCD3 123.0(5) . . . . ?
CC'4 CC'5 CCD1 CCD3 -57.5(6) . . . . ?
CC'6 CC'5 CCD1 CCD2 -118.0(5) . . . . ?
CC'4 CC'5 CCD1 CCD2 61.5(5) . . . . ?
ND" CD"1 CD"2 CD"3 175.9(4) . . . . ?
CD"6 CD"1 CD"2 CD"3 -0.8(7) . . . . ?
CD"1 CD"2 CD"3 CD"4 -1.2(7) . . . . ?
CD"1 CD"2 CD"3 CD"A -179.9(4) . . . . ?
CD"2 CD"3 CD"4 CD"5 1.0(7) . . . . ?
CD"A CD"3 CD"4 CD"5 179.7(4) . . . . ?
CD"3 CD"4 CD"5 CD"6 1.2(7) . . . . ?
CD"3 CD"4 CD"5 CCD1 -177.2(4) . . . . ?
CC'5 CCD1 CD"5 CD"6 2.1(6) . . . . ?
CCD3 CCD1 CD"5 CD"6 -119.5(5) . . . . ?
CCD2 CCD1 CD"5 CD"6 121.8(5) . . . . ?
CC'5 CCD1 CD"5 CD"4 -179.6(4) . . . . ?
CCD3 CCD1 CD"5 CD"4 58.8(6) . . . . ?
CCD2 CCD1 CD"5 CD"4 -59.8(6) . . . . ?
CD"4 CD"5 CD"6 OCD 176.7(4) . . . . ?
CCD1 CD"5 CD"6 OCD -5.0(7) . . . . ?
CD"4 CD"5 CD"6 CD"1 -3.3(7) . . . . ?
CCD1 CD"5 CD"6 CD"1 175.1(4) . . . . ?
CC'6 OCD CD"6 CD"5 4.0(6) . . . . ?
CC'6 OCD CD"6 CD"1 -176.1(4) . . . . ?
CD"2 CD"1 CD"6 CD"5 3.1(7) . . . . ?
ND" CD"1 CD"6 CD"5 -173.8(4) . . . . ?
CD"2 CD"1 CD"6 OCD -176.9(4) . . . . ?
ND" CD"1 CD"6 OCD 6.2(6) . . . . ?
CD"4 CD"3 CD"A CD"B 60.3(6) . . . . ?
CD"2 CD"3 CD"A CD"B -121.0(5) . . . . ?
CD"4 CD"3 CD"A CD"D -178.8(5) . . . . ?
CD"2 CD"3 CD"A CD"D -0.1(7) . . . . ?
CD"4 CD"3 CD"A CD"C -58.7(6) . . . . ?
CD"2 CD"3 CD"A CD"C 120.0(5) . . . . ?
OD CD ND" CD"1 15.2(7) . . . . ?
ND' CD ND" CD"1 -165.0(4) . . . . ?
CD"2 CD"1 ND" CD 11.1(7) . . . . ?
CD"6 CD"1 ND" CD -172.1(4) . . . . ?
OD CD ND' CD'1 9.4(7) . . . . ?
ND" CD ND' CD'1 -170.4(4) . . . . ?
CD ND' CD'1 CD'2 35.4(7) . . . . ?
CD ND' CD'1 CD'6 -146.1(4) . . . . ?
CD'2 CD'1 CD'6 CD'5 0.2(7) . . . . ?
ND' CD'1 CD'6 CD'5 -178.4(4) . . . . ?
CD'2 CD'1 CD'6 ODE -175.6(4) . . . . ?
ND' CD'1 CD'6 ODE 5.8(6) . . . . ?
ODE CD'6 CD'5 CD'4 175.5(4) . . . . ?
CD'1 CD'6 CD'5 CD'4 0.1(7) . . . . ?
CD'6 CD'5 CD'4 CD'3 -0.5(7) . . . . ?
CD'5 CD'4 CD'3 CD'2 0.7(7) . . . . ?
CD'4 CD'3 CD'2 CD'1 -0.5(7) . . . . ?
CD'6 CD'1 CD'2 CD'3 0.0(7) . . . . ?
ND' CD'1 CD'2 CD'3 178.6(4) . . . . ?
CD'5 CD'6 ODE CE"6 35.9(7) . . . . ?
CD'1 CD'6 ODE CE"6 -148.4(4) . . . . ?
CD'6 ODE CE"6 CE"1 -155.0(4) . . . . ?
CD'6 ODE CE"6 CE"5 29.8(7) . . . . ?
CE"2 CE"1 CE"6 ODE -176.0(5) . . . . ?
NE" CE"1 CE"6 ODE 3.8(6) . . . . ?
CE"2 CE"1 CE"6 CE"5 -0.5(8) . . . . ?
NE" CE"1 CE"6 CE"5 179.2(4) . . . . ?
ODE CE"6 CE"5 CE"4 174.6(5) . . . . ?
CE"1 CE"6 CE"5 CE"4 -0.4(7) . . . . ?
CE"6 CE"5 CE"4 CE"3 1.0(9) . . . . ?
CE"5 CE"4 CE"3 CE"2 -0.6(11) . . . . ?
CE"4 CE"3 CE"2 CE"1 -0.3(12) . . . . ?
CE"6 CE"1 CE"2 CE"3 0.9(10) . . . . ?
NE" CE"1 CE"2 CE"3 -178.8(6) . . . . ?
OE CE NE" CE"1 -17.5(8) . . . . ?
NE' CE NE" CE"1 161.9(5) . . . . ?
CE"2 CE"1 NE" CE 49.6(8) . . . . ?
CE"6 CE"1 NE" CE -130.1(5) . . . . ?
OE CE NE' CE'1 3.2(9) . . . . ?
NE" CE NE' CE'1 -176.2(5) . . . . ?
CE NE' CE'1 CE'6 156.8(5) . . . . ?
CE NE' CE'1 CE'2 -25.5(8) . . . . ?
CE'6 CE'1 CE'2 CE'3 3.2(8) . . . . ?
NE' CE'1 CE'2 CE'3 -174.6(5) . . . . ?
CE'1 CE'2 CE'3 CE'4 1.5(8) . . . . ?
CE'1 CE'2 CE'3 CE'A -178.6(5) . . . . ?
CE'2 CE'3 CE'4 CE'5 -3.2(8) . . . . ?
CE'A CE'3 CE'4 CE'5 177.0(5) . . . . ?
CE'3 CE'4 CE'5 CE'6 0.0(7) . . . . ?
CE'3 CE'4 CE'5 CEF1 -177.1(5) . . . . ?
CE'4 CE'5 CE'6 CE'1 5.1(7) . . . . ?
CEF1 CE'5 CE'6 CE'1 -177.6(5) . . . . ?
CE'4 CE'5 CE'6 OEF -177.1(4) . . . . ?
CEF1 CE'5 CE'6 OEF 0.1(7) . . . . ?
NE' CE'1 CE'6 CE'5 171.3(4) . . . . ?
CE'2 CE'1 CE'6 CE'5 -6.7(7) . . . . ?
NE' CE'1 CE'6 OEF -6.6(7) . . . . ?
CE'2 CE'1 CE'6 OEF 175.5(4) . . . . ?
CE'5 CE'6 OEF CF"6 -35.1(6) . . . . ?
CE'1 CE'6 OEF CF"6 142.8(4) . . . . ?
CE'2 CE'3 CE'A CE'D -171.2(5) . . . . ?
CE'4 CE'3 CE'A CE'D 8.7(8) . . . . ?
CE'2 CE'3 CE'A CE'C -51.0(7) . . . . ?
CE'4 CE'3 CE'A CE'C 128.8(6) . . . . ?
CE'2 CE'3 CE'A CE'B 69.0(6) . . . . ?
CE'4 CE'3 CE'A CE'B -111.1(6) . . . . ?
CE'6 CE'5 CEF1 CF"5 36.5(6) . . . . ?
CE'4 CE'5 CEF1 CF"5 -146.5(5) . . . . ?
CE'6 CE'5 CEF1 CEF3 -79.8(5) . . . . ?
CE'4 CE'5 CEF1 CEF3 97.3(5) . . . . ?
CE'6 CE'5 CEF1 CEF2 159.0(5) . . . . ?
CE'4 CE'5 CEF1 CEF2 -23.9(7) . . . . ?
CF"6 CF"1 CF"2 CF"3 1.1(9) . . . . ?
NF" CF"1 CF"2 CF"3 -173.8(6) . . . . ?
CF"1 CF"2 CF"3 CF"4 2.0(10) . . . . ?
CF"1 CF"2 CF"3 CF"A -177.6(8) . . . . ?
CF"2 CF"3 CF"4 CF"5 -1.6(10) . . . . ?
CF"A CF"3 CF"4 CF"5 178.0(8) . . . . ?
CF"3 CF"4 CF"5 CF"6 -1.9(8) . . . . ?
CF"3 CF"4 CF"5 CEF1 169.9(6) . . . . ?
CE'5 CEF1 CF"5 CF"4 146.1(5) . . . . ?
CEF3 CEF1 CF"5 CF"4 -96.7(6) . . . . ?
CEF2 CEF1 CF"5 CF"4 23.5(7) . . . . ?
CE'5 CEF1 CF"5 CF"6 -42.0(6) . . . . ?
CEF3 CEF1 CF"5 CF"6 75.2(5) . . . . ?
CEF2 CEF1 CF"5 CF"6 -164.6(5) . . . . ?
CE'6 OEF CF"6 CF"5 28.9(6) . . . . ?
CE'6 OEF CF"6 CF"1 -152.7(4) . . . . ?
CF"4 CF"5 CF"6 OEF -176.4(4) . . . . ?
CEF1 CF"5 CF"6 OEF 11.2(7) . . . . ?
CF"4 CF"5 CF"6 CF"1 5.1(7) . . . . ?
CEF1 CF"5 CF"6 CF"1 -167.2(4) . . . . ?
CF"2 CF"1 CF"6 OEF 176.8(5) . . . . ?
NF" CF"1 CF"6 OEF -8.7(7) . . . . ?
CF"2 CF"1 CF"6 CF"5 -4.8(7) . . . . ?
NF" CF"1 CF"6 CF"5 169.8(5) . . . . ?
CF"2 CF"3 CF"A CF"C -21(2) . . . . ?
CF"4 CF"3 CF"A CF"C 159.3(17) . . . . ?
CF"2 CF"3 CF"A CF"D 112.4(10) . . . . ?
CF"4 CF"3 CF"A CF"D -67.2(12) . . . . ?
CF"2 CF"3 CF"A CF"B -136.7(8) . . . . ?
CF"4 CF"3 CF"A CF"B 43.7(11) . . . . ?
OF CF NF" CF"1 -7.9(8) . . . . ?
NF' CF NF" CF"1 173.2(4) . . . . ?
CF"2 CF"1 NF" CF -124.1(5) . . . . ?
CF"6 CF"1 NF" CF 61.4(7) . . . . ?
OF CF NF' CF'1 31.9(7) . . . . ?
NF" CF NF' CF'1 -149.2(4) . . . . ?
CF NF' CF'1 CF'2 -26.5(7) . . . . ?
CF NF' CF'1 CF'6 151.7(4) . . . . ?
CF'6 CF'1 CF'2 CF'3 -1.5(7) . . . . ?
NF' CF'1 CF'2 CF'3 176.7(4) . . . . ?
CF'1 CF'2 CF'3 CF'4 -2.0(7) . . . . ?
CF'1 CF'2 CF'3 CF'A 177.5(4) . . . . ?
CF'2 CF'3 CF'4 CF'5 2.0(7) . . . . ?
CF'A CF'3 CF'4 CF'5 -177.5(4) . . . . ?
CF'3 CF'4 CF'5 CF'6 1.4(7) . . . . ?
CF'3 CF'4 CF'5 CFG1 -172.6(4) . . . . ?
CF'4 CF'5 CF'6 OFG 176.9(4) . . . . ?
CFG1 CF'5 CF'6 OFG -9.0(6) . . . . ?
CF'4 CF'5 CF'6 CF'1 -5.0(6) . . . . ?
CFG1 CF'5 CF'6 CF'1 169.1(4) . . . . ?
CF'2 CF'1 CF'6 CF'5 5.1(6) . . . . ?
NF' CF'1 CF'6 CF'5 -173.2(4) . . . . ?
CF'2 CF'1 CF'6 OFG -176.7(4) . . . . ?
NF' CF'1 CF'6 OFG 5.0(6) . . . . ?
CF'5 CF'6 OFG CG"6 -5.2(6) . . . . ?
CF'1 CF'6 OFG CG"6 176.7(4) . . . . ?
CF'4 CF'3 CF'A CF'C 83.8(12) . . . . ?
CF'2 CF'3 CF'A CF'C -95.7(12) . . . . ?
CF'4 CF'3 CF'A CF'D -41.8(11) . . . . ?
CF'2 CF'3 CF'A CF'D 138.8(10) . . . . ?
CF'4 CF'3 CF'A CF'B -160.4(9) . . . . ?
CF'2 CF'3 CF'A CF'B 20.1(10) . . . . ?
CF'6 CF'5 CFG1 CG"5 15.8(5) . . . . ?
CF'4 CF'5 CFG1 CG"5 -170.3(4) . . . . ?
CF'6 CF'5 CFG1 CFG2 137.6(4) . . . . ?
CF'4 CF'5 CFG1 CFG2 -48.4(5) . . . . ?
CF'6 CF'5 CFG1 CFG3 -102.6(5) . . . . ?
CF'4 CF'5 CFG1 CFG3 71.4(5) . . . . ?
CG"6 CG"1 CG"2 CG"3 -1.1(7) . . . . ?
NG" CG"1 CG"2 CG"3 177.8(4) . . . . ?
CG"1 CG"2 CG"3 CG"4 -1.0(8) . . . . ?
CG"1 CG"2 CG"3 CG"A 179.3(5) . . . . ?
CG"2 CG"3 CG"4 CG"5 1.0(8) . . . . ?
CG"A CG"3 CG"4 CG"5 -179.3(5) . . . . ?
CG"3 CG"4 CG"5 CG"6 1.1(7) . . . . ?
CG"3 CG"4 CG"5 CFG1 179.3(4) . . . . ?
CF'5 CFG1 CG"5 CG"6 -10.5(5) . . . . ?
CFG2 CFG1 CG"5 CG"6 -132.9(4) . . . . ?
CFG3 CFG1 CG"5 CG"6 106.5(4) . . . . ?
CF'5 CFG1 CG"5 CG"4 171.3(4) . . . . ?
CFG2 CFG1 CG"5 CG"4 48.9(5) . . . . ?
CFG3 CFG1 CG"5 CG"4 -71.7(5) . . . . ?
CG"4 CG"5 CG"6 OFG 175.9(4) . . . . ?
CFG1 CG"5 CG"6 OFG -2.3(6) . . . . ?
CG"4 CG"5 CG"6 CG"1 -3.2(6) . . . . ?
CFG1 CG"5 CG"6 CG"1 178.6(4) . . . . ?
CF'6 OFG CG"6 CG"5 11.0(6) . . . . ?
CF'6 OFG CG"6 CG"1 -169.8(4) . . . . ?
CG"2 CG"1 CG"6 CG"5 3.2(6) . . . . ?
NG" CG"1 CG"6 CG"5 -175.7(4) . . . . ?
CG"2 CG"1 CG"6 OFG -176.0(4) . . . . ?
NG" CG"1 CG"6 OFG 5.1(6) . . . . ?
CG"4 CG"3 CG"A CG"D 3.3(9) . . . . ?
CG"2 CG"3 CG"A CG"D -176.9(6) . . . . ?
CG"4 CG"3 CG"A CG"C -118.8(6) . . . . ?
CG"2 CG"3 CG"A CG"C 60.9(7) . . . . ?
CG"4 CG"3 CG"A CG"B 122.4(6) . . . . ?
CG"2 CG"3 CG"A CG"B -57.9(7) . . . . ?
OG CG NG" CG"1 6.8(7) . . . . ?
NG' CG NG" CG"1 -173.7(4) . . . . ?
CG"2 CG"1 NG" CG 15.0(7) . . . . ?
CG"6 CG"1 NG" CG -166.1(4) . . . . ?
OG CG NG' CG'1 12.0(7) . . . . ?
NG" CG NG' CG'1 -167.5(4) . . . . ?
CG NG' CG'1 CG'6 -147.3(4) . . . . ?
CG NG' CG'1 CG'2 34.9(7) . . . . ?
CG'6 CG'1 CG'2 CG'3 -1.9(7) . . . . ?
NG' CG'1 CG'2 CG'3 175.9(4) . . . . ?
CG'1 CG'2 CG'3 CG'4 0.0(7) . . . . ?
CG'1 CG'2 CG'3 CG'A -175.8(5) . . . . ?
CG'2 CG'3 CG'4 CG'5 0.3(7) . . . . ?
CG'A CG'3 CG'4 CG'5 176.1(5) . . . . ?
CG'3 CG'4 CG'5 CG'6 1.3(7) . . . . ?
CG'3 CG'4 CG'5 CGH1 -177.2(4) . . . . ?
CG'2 CG'1 CG'6 OGH -177.7(4) . . . . ?
NG' CG'1 CG'6 OGH 4.4(6) . . . . ?
CG'2 CG'1 CG'6 CG'5 3.5(7) . . . . ?
NG' CG'1 CG'6 CG'5 -174.3(4) . . . . ?
CG'4 CG'5 CG'6 OGH 178.1(4) . . . . ?
CGH1 CG'5 CG'6 OGH -3.4(7) . . . . ?
CG'4 CG'5 CG'6 CG'1 -3.2(6) . . . . ?
CGH1 CG'5 CG'6 CG'1 175.3(4) . . . . ?
CG'1 CG'6 OGH CH"6 -177.7(4) . . . . ?
CG'5 CG'6 OGH CH"6 1.1(6) . . . . ?
CG'4 CG'3 CG'A CG'B 167.5(6) . . . . ?
CG'2 CG'3 CG'A CG'B -16.8(8) . . . . ?
CG'4 CG'3 CG'A CG'C 44.4(7) . . . . ?
CG'2 CG'3 CG'A CG'C -139.9(5) . . . . ?
CG'4 CG'3 CG'A CG'D -73.4(6) . . . . ?
CG'2 CG'3 CG'A CG'D 102.3(6) . . . . ?
CG'6 CG'5 CGH1 CH"5 2.1(6) . . . . ?
CG'4 CG'5 CGH1 CH"5 -179.5(4) . . . . ?
CG'6 CG'5 CGH1 CGH2 123.2(5) . . . . ?
CG'4 CG'5 CGH1 CGH2 -58.4(6) . . . . ?
CG'6 CG'5 CGH1 CGH3 -117.2(5) . . . . ?
CG'4 CG'5 CGH1 CGH3 61.2(6) . . . . ?
CH"6 CH"1 CH"2 CH"3 -1.9(7) . . . . ?
NH" CH"1 CH"2 CH"3 175.5(4) . . . . ?
CH"1 CH"2 CH"3 CH"4 -0.9(7) . . . . ?
CH"1 CH"2 CH"3 CH"A -178.7(4) . . . . ?
CH"2 CH"3 CH"4 CH"5 1.4(7) . . . . ?
CH"A CH"3 CH"4 CH"5 179.3(4) . . . . ?
CH"3 CH"4 CH"5 CH"6 0.8(7) . . . . ?
CH"3 CH"4 CH"5 CGH1 -178.2(4) . . . . ?
CGH2 CGH1 CH"5 CH"6 -120.1(5) . . . . ?
CG'5 CGH1 CH"5 CH"6 1.4(6) . . . . ?
CGH3 CGH1 CH"5 CH"6 120.8(5) . . . . ?
CGH2 CGH1 CH"5 CH"4 58.8(6) . . . . ?
CG'5 CGH1 CH"5 CH"4 -179.7(4) . . . . ?
CGH3 CGH1 CH"5 CH"4 -60.2(6) . . . . ?
CG'6 OGH CH"6 CH"5 2.6(6) . . . . ?
CG'6 OGH CH"6 CH"1 -176.7(4) . . . . ?
CH"4 CH"5 CH"6 OGH 177.2(4) . . . . ?
CGH1 CH"5 CH"6 OGH -3.8(7) . . . . ?
CH"4 CH"5 CH"6 CH"1 -3.6(7) . . . . ?
CGH1 CH"5 CH"6 CH"1 175.4(4) . . . . ?
CH"2 CH"1 CH"6 OGH -176.6(4) . . . . ?
NH" CH"1 CH"6 OGH 5.9(6) . . . . ?
CH"2 CH"1 CH"6 CH"5 4.2(7) . . . . ?
NH" CH"1 CH"6 CH"5 -173.3(4) . . . . ?
CH"4 CH"3 CH"A CH"D -61.8(6) . . . . ?
CH"2 CH"3 CH"A CH"D 116.0(5) . . . . ?
CH"4 CH"3 CH"A CH"B 177.9(5) . . . . ?
CH"2 CH"3 CH"A CH"B -4.3(7) . . . . ?
CH"4 CH"3 CH"A CH"C 58.8(6) . . . . ?
CH"2 CH"3 CH"A CH"C -123.4(5) . . . . ?
OH CH NH" CH"1 10.0(8) . . . . ?
NH' CH NH" CH"1 -169.6(4) . . . . ?
CH"2 CH"1 NH" CH 15.3(7) . . . . ?
CH"6 CH"1 NH" CH -167.3(4) . . . . ?
OH CH NH' CH'1 5.0(7) . . . . ?
NH" CH NH' CH'1 -175.3(4) . . . . ?
CH NH' CH'1 CH'2 38.6(7) . . . . ?
CH NH' CH'1 CH'6 -144.3(5) . . . . ?
CH'2 CH'1 CH'6 CH'5 -2.2(7) . . . . ?
NH' CH'1 CH'6 CH'5 -179.4(5) . . . . ?
CH'2 CH'1 CH'6 OAH -177.5(4) . . . . ?
NH' CH'1 CH'6 OAH 5.3(6) . . . . ?
OAH CH'6 CH'5 CH'4 176.0(5) . . . . ?
CH'1 CH'6 CH'5 CH'4 1.2(8) . . . . ?
CH'6 CH'5 CH'4 CH'3 0.3(8) . . . . ?
CH'5 CH'4 CH'3 CH'2 -0.9(8) . . . . ?
CH'4 CH'3 CH'2 CH'1 -0.1(7) . . . . ?
CH'6 CH'1 CH'2 CH'3 1.6(7) . . . . ?
NH' CH'1 CH'2 CH'3 178.7(4) . . . . ?
CH'5 CH'6 OAH CA"6 31.8(8) . . . . ?
CH'1 CH'6 OAH CA"6 -153.1(5) . . . . ?
CA NA" CA"1 CA"2 47.4(8) . . . . ?
CA NA" CA"1 CA"6 -132.1(5) . . . . ?
CH'6 OAH CA"6 CA"5 31.5(8) . . . . ?
CH'6 OAH CA"6 CA"1 -151.7(5) . . . . ?
CA"2 CA"1 CA"6 CA"5 -0.6(8) . . . . ?
NA" CA"1 CA"6 CA"5 178.9(5) . . . . ?
CA"2 CA"1 CA"6 OAH -177.5(5) . . . . ?
NA" CA"1 CA"6 OAH 2.0(7) . . . . ?
OAH CA"6 CA"5 CA"4 176.0(6) . . . . ?
CA"1 CA"6 CA"5 CA"4 -0.6(9) . . . . ?
CA"6 CA"5 CA"4 CA"3 1.1(11) . . . . ?
CA"5 CA"4 CA"3 CA"2 -0.4(12) . . . . ?
CA"6 CA"1 CA"2 CA"3 1.3(10) . . . . ?
NA" CA"1 CA"2 CA"3 -178.1(6) . . . . ?
CA"4 CA"3 CA"2 CA"1 -0.9(12) . . . . ?
C11S S1' O1S S1 133(7) . . . . ?
C12S S1' O1S S1 -103(5) . . . . ?
C11S S1 O1S S1' -38(5) . . . . ?
C12S S1 O1S S1' 66(5) . . . . ?
O1S S1' C11S S1 -127(7) . . . . ?
C12S S1' C11S S1 105(5) . . . . ?
O1S S1 C11S S1' 43(5) . . . . ?
C12S S1 C11S S1' -66(5) . . . . ?
O1S S1' C12S S1 108(5) . . . . ?
C11S S1' C12S S1 -120(5) . . . . ?
O1S S1 C12S S1' -59(4) . . . . ?
C11S S1 C12S S1' 50(4) . . . . ?
C21S S2 O2S S2' 37.3(16) . . . . ?
C22S S2 O2S S2' -69.1(13) . . . . ?
C21S S2' O2S S2 -83(2) . . . . ?
C22S S2' O2S S2 66.2(12) . . . . ?
O2S S2' C21S S2 70.2(17) . . . . ?
C22S S2' C21S S2 -74.7(18) . . . . ?
O2S S2 C21S S2' -51.1(16) . . . . ?
C22S S2 C21S S2' 58.2(15) . . . . ?
O2S S2 C22S S2' 68.1(10) . . . . ?
C21S S2 C22S S2' -41.1(11) . . . . ?
C21S S2' C22S S2 89(2) . . . . ?
O2S S2' C22S S2 -64.0(9) . . . . ?
C32S S3' O3S S3 63.2(8) . . . . ?
C31S S3' O3S S3 -59.5(7) . . . . ?
C32S S3 O3S S3' -48.7(10) . . . . ?
C31S S3 O3S S3' 59.7(10) . . . . ?
O3S S3 C31S S3' -55.1(7) . . . . ?
C32S S3 C31S S3' 54.8(7) . . . . ?
O3S S3' C31S S3 58.9(6) . . . . ?
C32S S3' C31S S3 -68.2(8) . . . . ?
O3S S3' C32S S3 -58.8(7) . . . . ?
C31S S3' C32S S3 63.4(8) . . . . ?
O3S S3 C32S S3' 50.0(9) . . . . ?
C31S S3 C32S S3' -61.1(9) . . . . ?
C42S S4 O4S S4' -27.6(11) . . . . ?
C41S S4 O4S S4' 69.3(10) . . . . ?
C42S S4' O4S S4 59.0(19) . . . . ?
C41S S4' O4S S4 -66.4(7) . . . . ?
C42S S4' C41S S4 -93.6(15) . . . . ?
O4S S4' C41S S4 56.0(5) . . . . ?
O4S S4 C41S S4' -73.6(6) . . . . ?
C42S S4 C41S S4' 48.1(11) . . . . ?
O4S S4' C42S S4 -49.1(16) . . . . ?
C41S S4' C42S S4 76.5(10) . . . . ?
O4S S4 C42S S4' 37.3(10) . . . . ?
C41S S4 C42S S4' -71.5(8) . . . . ?
C72S S7 O7S S7' -46.7(9) . . . . ?
C71S S7 O7S S7' 70.4(11) . . . . ?
C72S S7' O7S S7 60.3(11) . . . . ?
C71S S7' O7S S7 -53.6(11) . . . . ?
C72S S7 C71S S7' 43.3(12) . . . . ?
O7S S7 C71S S7' -67.5(10) . . . . ?
C72S S7' C71S S7 -54.2(14) . . . . ?
O7S S7' C71S S7 54.1(11) . . . . ?
O7S S7' C72S S7 -53.7(8) . . . . ?
C71S S7' C72S S7 48.4(12) . . . . ?
O7S S7 C72S S7' 59.6(11) . . . . ?
C71S S7 C72S S7' -56.0(16) . . . . ?
C92S S9' O9S S9 -66.8(15) . . . . ?
C91S S9' O9S S9 48.5(16) . . . . ?
C92S S9 O9S S9' 66.1(19) . . . . ?
C91S S9 O9S S9' -66(2) . . . . ?
O9S S9 C91S S9' 55.6(14) . . . . ?
C92S S9 C91S S9' -52(3) . . . . ?
O9S S9' C91S S9 -52.4(15) . . . . ?
C92S S9' C91S S9 43(2) . . . . ?
O9S S9' C92S S9 64.4(14) . . . . ?
C91S S9' C92S S9 -39(2) . . . . ?
O9S S9 C92S S9' -61.8(13) . . . . ?
C91S S9 C92S S9' 58(3) . . . . ?
