#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/32/7103217.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_7103217
loop_
_publ_author_name
'Chmielewski, Michał J'
'Zhao, Liyun'
'Brown, Asha'
'Curiel, David'
'Sambrook, Mark R'
'Thompson, Amber L'
'Santos, Sergio M'
'Felix, Vitor'
'Davis, Jason J'
'Beer, Paul D'
_publ_section_title
;
 Sulfate anion templation of a neutral pseudorotaxane assembly using an
 indolocarbazole threading component.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3154
_journal_page_last               3156
_journal_paper_doi               10.1039/b804941f
_journal_year                    2008
_chemical_formula_moiety
'2(C18 H12 N2), 2(C16 H36 N), S O4, 0.5(H2 O) 0.25(C H2 Cl2)'
_chemical_formula_sum            'C68.25 H97.5 Cl0.5 N6 O4.5 S'
_chemical_formula_weight         1123.81
_chemical_melting_point          ?
_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                88.0490(10)
_cell_angle_beta                 87.7290(10)
_cell_angle_gamma                84.2600(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3572(2)
_cell_length_b                   17.5978(3)
_cell_length_c                   28.2466(5)
_cell_measurement_reflns_used    65290
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      5.097
_cell_volume                     6598.07(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.1595
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57686
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  1.046
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Multi-scan from symmetry-related measurements using
Sortav (Blessing 1995).
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             2438
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.366
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1553
_refine_ls_number_reflns         22832
_refine_ls_number_restraints     2100
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.2635
_refine_ls_R_factor_gt           0.1411
_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          0.3693
_refine_ls_wR_factor_ref         0.4323
_reflns_number_gt                10110
_reflns_number_total             22832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804941f.txt
_cod_data_source_block           1
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C68.25 H97.50 Cl0.50 N6 O4.50 S'
_cod_database_code               7103217
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
S1 S 0.42098(14) 0.27937(10) 0.34595(6) 0.0556(5) Uani 1 1 d . . .
S2 S 0.95817(12) 0.19402(9) 0.13632(5) 0.0445(5) Uani 1 1 d . . .
O11 O 0.3795(4) 0.3451(3) 0.31735(16) 0.0710(14) Uani 1 1 d . . .
O12 O 0.4962(4) 0.3035(3) 0.37671(16) 0.0660(13) Uani 1 1 d . . .
O13 O 0.4669(4) 0.2187(3) 0.31442(17) 0.0737(15) Uani 1 1 d . . .
O14 O 0.3399(4) 0.2488(3) 0.37514(16) 0.0783(16) Uani 1 1 d . . .
O21 O 0.9848(4) 0.2543(2) 0.16666(15) 0.0612(13) Uani 1 1 d . . .
O22 O 0.9236(3) 0.1306(2) 0.16528(14) 0.0545(12) Uani 1 1 d . . .
O23 O 0.8785(3) 0.2269(3) 0.10513(15) 0.0616(13) Uani 1 1 d . . .
O24 O 1.0475(3) 0.1656(2) 0.10676(14) 0.0507(11) Uani 1 1 d . . .
N11 N 0.8941(3) 0.3966(3) 0.12488(16) 0.0429(13) Uani 1 1 d D . .
H11 H 0.9141 0.3474 0.1258 0.051 Uiso 1 1 calc R . .
N12 N 0.7119(4) 0.3216(3) 0.07985(16) 0.0436(13) Uani 1 1 d D . .
H12 H 0.7562 0.2823 0.0857 0.052 Uiso 1 1 calc R . .
C111 C 0.9474(5) 0.4529(3) 0.1409(2) 0.0457(16) Uani 1 1 d D . .
C112 C 1.0378(5) 0.4469(4) 0.1619(2) 0.0539(17) Uani 1 1 d D . .
H112 H 1.0737 0.3982 0.1671 0.065 Uiso 1 1 calc R . .
C113 C 1.0770(5) 0.5123(4) 0.1755(2) 0.064(2) Uani 1 1 d D . .
H113 H 1.1398 0.5090 0.1904 0.077 Uiso 1 1 calc R . .
C114 C 1.0216(6) 0.5850(4) 0.1667(2) 0.0609(19) Uani 1 1 d D . .
H114 H 1.0488 0.6300 0.1758 0.073 Uiso 1 1 calc R . .
C115 C 0.9306(5) 0.5916(4) 0.1456(2) 0.0523(17) Uani 1 1 d D . .
H115 H 0.8949 0.6404 0.1404 0.063 Uiso 1 1 calc R . .
C116 C 0.8905(5) 0.5251(3) 0.1318(2) 0.0439(15) Uani 1 1 d D . .
C117 C 0.7980(5) 0.5101(3) 0.1112(2) 0.0459(16) Uani 1 1 d D . .
C118 C 0.8042(4) 0.4292(3) 0.1070(2) 0.0414(15) Uani 1 1 d D . .
C119 C 0.7247(4) 0.3972(3) 0.08834(19) 0.0398(15) Uani 1 1 d D . .
C120 C 0.7129(5) 0.5559(3) 0.0974(2) 0.0520(18) Uani 1 1 d D . .
H120 H 0.7093 0.6096 0.1006 0.062 Uiso 1 1 calc R . .
C121 C 0.6337(5) 0.5239(3) 0.0789(2) 0.0540(18) Uani 1 1 d D . .
H121 H 0.5756 0.5556 0.0695 0.065 Uiso 1 1 calc R . .
C122 C 0.6383(4) 0.4440(3) 0.07392(19) 0.0399(15) Uani 1 1 d D . .
C123 C 0.5710(4) 0.3937(3) 0.0560(2) 0.0458(16) Uani 1 1 d D . .
C124 C 0.4769(4) 0.4047(4) 0.0358(2) 0.0495(17) Uani 1 1 d D . .
H124 H 0.4423 0.4544 0.0336 0.059 Uiso 1 1 calc R . .
C125 C 0.4343(5) 0.3433(4) 0.0189(2) 0.0531(17) Uani 1 1 d D . .
H125 H 0.3719 0.3510 0.0036 0.064 Uiso 1 1 calc R . .
C126 C 0.4831(5) 0.2698(4) 0.0243(2) 0.0573(18) Uani 1 1 d D . .
H126 H 0.4520 0.2276 0.0136 0.069 Uiso 1 1 calc R . .
C127 C 0.5759(5) 0.2570(4) 0.0448(2) 0.0570(18) Uani 1 1 d D . .
H127 H 0.6089 0.2068 0.0478 0.068 Uiso 1 1 calc R . .
C128 C 0.6190(4) 0.3178(3) 0.0607(2) 0.0424(15) Uani 1 1 d D . .
N13 N 0.2141(3) 0.1436(2) 0.24225(12) 0.0559(15) Uani 1 1 d D . .
C130 C 0.2307(5) 0.1835(4) 0.19447(16) 0.0563(17) Uani 1 1 d DU A .
H30A H 0.2446 0.1442 0.1702 0.068 Uiso 1 1 calc R . .
H30B H 0.1677 0.2148 0.1862 0.068 Uiso 1 1 calc R . .
C131 C 0.3157(5) 0.2343(4) 0.19220(17) 0.0564(17) Uani 1 1 d DU . .
H31A H 0.3755 0.2071 0.2070 0.068 Uiso 1 1 calc R A .
H31B H 0.2954 0.2810 0.2102 0.068 Uiso 1 1 calc R . .
C132 C 0.3427(4) 0.2567(4) 0.14106(18) 0.0633(18) Uani 1 1 d DU A .
H32A H 0.3986 0.2897 0.1410 0.076 Uiso 1 1 calc R . .
H32B H 0.3678 0.2098 0.1241 0.076 Uiso 1 1 calc R . .
C133 C 0.2574(5) 0.2982(5) 0.1137(3) 0.082(2) Uani 1 1 d DU . .
H33A H 0.2050 0.2639 0.1100 0.123 Uiso 1 1 calc R A .
H33B H 0.2831 0.3144 0.0824 0.123 Uiso 1 1 calc R . .
H33C H 0.2290 0.3431 0.1310 0.123 Uiso 1 1 calc R . .
C134 C 0.2026(5) 0.2017(3) 0.28114(19) 0.0646(19) Uani 1 1 d DU A .
H34A H 0.1938 0.1742 0.3120 0.078 Uiso 1 1 calc R . .
H34B H 0.2658 0.2266 0.2820 0.078 Uiso 1 1 calc R . .
C135 C 0.1158(5) 0.2631(4) 0.2759(2) 0.0709(19) Uani 1 1 d DU . .
H35A H 0.0516 0.2393 0.2771 0.085 Uiso 1 1 calc R A .
H35B H 0.1224 0.2901 0.2448 0.085 Uiso 1 1 calc R . .
C136 C 0.1142(6) 0.3202(4) 0.3154(2) 0.085(2) Uani 1 1 d DU A .
H36A H 0.1099 0.2926 0.3464 0.102 Uiso 1 1 calc R . .
H36B H 0.1780 0.3445 0.3136 0.102 Uiso 1 1 calc R . .
C137 C 0.0267(6) 0.3818(5) 0.3124(3) 0.100(3) Uani 1 1 d DU . .
H37A H 0.0244 0.4040 0.2801 0.151 Uiso 1 1 calc R A .
H37B H 0.0355 0.4218 0.3347 0.151 Uiso 1 1 calc R . .
H17C H -0.0363 0.3594 0.3204 0.151 Uiso 1 1 calc R . .
C138 C 0.1190(4) 0.1036(4) 0.23968(19) 0.0609(18) Uani 0.65 1 d PDU A 1
H38A H 0.0658 0.1409 0.2267 0.073 Uiso 0.65 1 calc PR A 1
H38B H 0.1323 0.0624 0.2166 0.073 Uiso 0.65 1 calc PR A 1
C139 C 0.0775(9) 0.0690(7) 0.2852(3) 0.062(3) Uani 0.65 1 d PDU A 1
H39A H 0.0571 0.1102 0.3076 0.074 Uiso 0.65 1 calc PR A 1
H39B H 0.1313 0.0342 0.2998 0.074 Uiso 0.65 1 calc PR A 1
C140 C -0.0124(9) 0.0246(8) 0.2775(5) 0.064(4) Uani 0.65 1 d PDU A 1
H40A H -0.0673 0.0602 0.2644 0.077 Uiso 0.65 1 calc PR A 1
H40B H 0.0072 -0.0145 0.2536 0.077 Uiso 0.65 1 calc PR A 1
C141 C -0.0523(13) -0.0145(10) 0.3219(6) 0.088(5) Uani 0.65 1 d PDU A 1
H41A H 0.0037 -0.0430 0.3382 0.132 Uiso 0.65 1 calc PR A 1
H41B H -0.1005 -0.0498 0.3133 0.132 Uiso 0.65 1 calc PR A 1
H41C H -0.0860 0.0240 0.3430 0.132 Uiso 0.65 1 calc PR A 1
C38A C 0.1190(4) 0.1036(4) 0.23968(19) 0.0609(18) Uani 0.35 1 d PDU A 2
H38D H 0.0595 0.1419 0.2409 0.073 Uiso 0.35 1 calc PR A 2
H38E H 0.1196 0.0774 0.2092 0.073 Uiso 0.35 1 calc PR A 2
C39A C 0.1111(15) 0.0458(13) 0.2802(7) 0.067(5) Uani 0.35 1 d PDU A 2
H39D H 0.1009 0.0723 0.3106 0.081 Uiso 0.35 1 calc PR A 2
H39E H 0.1740 0.0110 0.2816 0.081 Uiso 0.35 1 calc PR A 2
C40A C 0.0223(19) 0.0004(17) 0.2721(10) 0.073(6) Uani 0.35 1 d PDU A 2
H40D H -0.0352 0.0365 0.2623 0.088 Uiso 0.35 1 calc PR A 2
H40E H 0.0407 -0.0342 0.2456 0.088 Uiso 0.35 1 calc PR A 2
C41A C -0.012(3) -0.0468(19) 0.3145(10) 0.088(8) Uani 0.35 1 d PDU A 2
H41D H 0.0378 -0.0910 0.3197 0.132 Uiso 0.35 1 calc PR A 2
H41E H -0.0772 -0.0644 0.3086 0.132 Uiso 0.35 1 calc PR A 2
H41F H -0.0177 -0.0154 0.3427 0.132 Uiso 0.35 1 calc PR A 2
C142 C 0.3032(5) 0.0863(3) 0.2538(2) 0.0628(19) Uani 1 1 d DU A .
H42A H 0.3618 0.1146 0.2594 0.075 Uiso 1 1 calc R . .
H42B H 0.2869 0.0583 0.2837 0.075 Uiso 1 1 calc R . .
C143 C 0.3326(6) 0.0288(3) 0.2158(2) 0.0741(19) Uani 1 1 d DU . .
H43A H 0.3711 0.0532 0.1898 0.089 Uiso 1 1 calc R A 1
H43B H 0.2711 0.0122 0.2026 0.089 Uiso 1 1 calc R A 1
C144 C 0.3964(6) -0.0405(4) 0.2359(3) 0.086(2) Uani 0.70 1 d PDU A 1
H44A H 0.4360 -0.0673 0.2100 0.103 Uiso 0.70 1 calc PR A 1
H44B H 0.4439 -0.0241 0.2587 0.103 Uiso 0.70 1 calc PR A 1
C145 C 0.3271(9) -0.0935(6) 0.2607(4) 0.094(4) Uani 0.70 1 d PDU A 1
H45A H 0.2883 -0.0666 0.2863 0.141 Uiso 0.70 1 calc PR A 1
H45B H 0.3672 -0.1384 0.2739 0.141 Uiso 0.70 1 calc PR A 1
H45C H 0.2808 -0.1099 0.2378 0.141 Uiso 0.70 1 calc PR A 1
C44A C 0.3964(6) -0.0405(4) 0.2359(3) 0.086(2) Uani 0.30 1 d PDU A 2
H44D H 0.4473 -0.0189 0.2546 0.103 Uiso 0.30 1 calc PR A 2
H44E H 0.3511 -0.0643 0.2594 0.103 Uiso 0.30 1 calc PR A 2
C45A C 0.4538(19) -0.1071(12) 0.2109(9) 0.096(7) Uani 0.30 1 d PDU A 2
H45D H 0.4089 -0.1469 0.2067 0.145 Uiso 0.30 1 calc PR A 2
H45E H 0.5105 -0.1280 0.2300 0.145 Uiso 0.30 1 calc PR A 2
H45F H 0.4794 -0.0895 0.1798 0.145 Uiso 0.30 1 calc PR A 2
N21 N -0.0333(4) 0.9779(3) 0.1536(2) 0.0653(17) Uani 1 1 d D . .
H21 H -0.0509 1.0255 0.1444 0.078 Uiso 1 1 calc R . .
N22 N 0.1719(5) 1.0334(3) 0.11000(18) 0.0592(16) Uani 1 1 d D . .
H22 H 0.1293 1.0749 0.1082 0.071 Uiso 1 1 calc R . .
C211 C -0.0974(6) 0.9275(4) 0.1746(3) 0.068(2) Uani 1 1 d D . .
C212 C -0.1987(7) 0.9383(5) 0.1854(3) 0.092(3) Uani 1 1 d D . .
H212 H -0.2339 0.9870 0.1791 0.111 Uiso 1 1 calc R . .
C213 C -0.2502(7) 0.8812(5) 0.2047(4) 0.104(3) Uani 1 1 d D . .
H213 H -0.3200 0.8898 0.2129 0.125 Uiso 1 1 calc R . .
C214 C -0.1961(8) 0.8078(5) 0.2125(4) 0.121(4) Uani 1 1 d D . .
H214 H -0.2308 0.7665 0.2247 0.145 Uiso 1 1 calc R . .
C215 C -0.0951(7) 0.7966(5) 0.2024(3) 0.096(3) Uani 1 1 d D . .
H215 H -0.0596 0.7482 0.2094 0.115 Uiso 1 1 calc R . .
C216 C -0.0428(6) 0.8558(4) 0.1818(3) 0.067(2) Uani 1 1 d D . .
C217 C 0.0604(6) 0.8629(4) 0.1673(2) 0.064(2) Uani 1 1 d D . .
C218 C 0.0630(6) 0.9399(3) 0.1497(2) 0.059(2) Uani 1 1 d D . .
C219 C 0.1514(5) 0.9631(3) 0.1302(2) 0.0501(17) Uani 1 1 d D . .
C220 C 0.1474(6) 0.8120(4) 0.1658(3) 0.065(2) Uani 1 1 d D . .
H220 H 0.1456 0.7613 0.1782 0.078 Uiso 1 1 calc R . .
C221 C 0.2361(6) 0.8353(4) 0.1461(3) 0.068(2) Uani 1 1 d D . .
H221 H 0.2957 0.8010 0.1453 0.082 Uiso 1 1 calc R . .
C222 C 0.2376(5) 0.9108(3) 0.1274(2) 0.0549(19) Uani 1 1 d D . .
C223 C 0.3145(6) 0.9503(4) 0.1037(2) 0.064(2) Uani 1 1 d D . .
C224 C 0.4148(6) 0.9308(4) 0.0895(3) 0.068(2) Uani 1 1 d D . .
H224 H 0.4459 0.8807 0.0958 0.081 Uiso 1 1 calc R . .
C225 C 0.4687(6) 0.9850(4) 0.0663(3) 0.071(2) Uani 1 1 d D . .
H225 H 0.5369 0.9716 0.0565 0.085 Uiso 1 1 calc R . .
C226 C 0.4245(6) 1.0589(4) 0.0570(2) 0.068(2) Uani 1 1 d D . .
H226 H 0.4635 1.0952 0.0414 0.081 Uiso 1 1 calc R . .
C227 C 0.3256(6) 1.0803(4) 0.0699(2) 0.063(2) Uani 1 1 d D . .
H227 H 0.2953 1.1304 0.0629 0.076 Uiso 1 1 calc R . .
C228 C 0.2719(6) 1.0266(4) 0.0932(2) 0.059(2) Uani 1 1 d D . .
N23 N 0.0071(3) 0.7583(2) 0.02526(11) 0.0474(13) Uani 1 1 d D . .
C230 C 0.0529(5) 0.8230(3) -0.00195(16) 0.0442(15) Uani 1 1 d DU . .
H30G H 0.1120 0.8009 -0.0209 0.053 Uiso 1 1 calc R . .
H30H H 0.0030 0.8464 -0.0245 0.053 Uiso 1 1 calc R . .
C231 C 0.0861(5) 0.8857(3) 0.02732(17) 0.0526(16) Uani 1 1 d DU . .
H31G H 0.1375 0.8637 0.0496 0.063 Uiso 1 1 calc R . .
H31H H 0.0278 0.9093 0.0462 0.063 Uiso 1 1 calc R . .
C232 C 0.1298(4) 0.9467(3) -0.0046(2) 0.0564(17) Uani 1 1 d DU . .
H32G H 0.0809 0.9641 -0.0290 0.068 Uiso 1 1 calc R . .
H32H H 0.1396 0.9911 0.0147 0.068 Uiso 1 1 calc R . .
C233 C 0.2293(5) 0.9188(4) -0.0288(3) 0.082(2) Uani 1 1 d DU . .
H33G H 0.2778 0.9005 -0.0049 0.122 Uiso 1 1 calc R . .
H33H H 0.2551 0.9609 -0.0476 0.122 Uiso 1 1 calc R . .
H33I H 0.2193 0.8770 -0.0497 0.122 Uiso 1 1 calc R . .
C234 C -0.0872(3) 0.7872(4) 0.05360(17) 0.0509(16) Uani 1 1 d DU . .
H34G H -0.1134 0.7432 0.0711 0.061 Uiso 1 1 calc R . .
H34H H -0.0681 0.8226 0.0774 0.061 Uiso 1 1 calc R . .
C235 C -0.1714(4) 0.8279(4) 0.02529(19) 0.0578(17) Uani 1 1 d DU . .
H35G H -0.1953 0.7920 0.0030 0.069 Uiso 1 1 calc R . .
H35H H -0.1457 0.8708 0.0065 0.069 Uiso 1 1 calc R . .
C236 C -0.2590(5) 0.8584(4) 0.0578(2) 0.075(2) Uani 1 1 d DU . .
H36G H -0.2337 0.8932 0.0803 0.090 Uiso 1 1 calc R . .
H36H H -0.3092 0.8891 0.0383 0.090 Uiso 1 1 calc R . .
C237 C -0.3115(6) 0.7980(5) 0.0857(3) 0.102(3) Uani 1 1 d DU . .
H37G H -0.3267 0.7583 0.0644 0.153 Uiso 1 1 calc R . .
H37H H -0.3742 0.8215 0.1004 0.153 Uiso 1 1 calc R . .
H37I H -0.2675 0.7752 0.1105 0.153 Uiso 1 1 calc R . .
C238 C -0.0179(5) 0.7025(3) -0.01139(16) 0.0458(15) Uani 1 1 d DU . .
H38G H -0.0564 0.7318 -0.0364 0.055 Uiso 1 1 calc R . .
H38H H 0.0462 0.6804 -0.0264 0.055 Uiso 1 1 calc R . .
C239 C -0.0769(5) 0.6375(3) 0.00600(17) 0.0480(15) Uani 1 1 d DU . .
H39G H -0.1457 0.6576 0.0166 0.058 Uiso 1 1 calc R . .
H39H H -0.0436 0.6102 0.0333 0.058 Uiso 1 1 calc R . .
C240 C -0.0823(5) 0.5826(3) -0.03420(19) 0.0543(17) Uani 1 1 d DU . .
H40G H -0.1020 0.6125 -0.0633 0.065 Uiso 1 1 calc R . .
H40H H -0.0145 0.5560 -0.0404 0.065 Uiso 1 1 calc R . .
C241 C -0.1561(5) 0.5235(4) -0.0241(3) 0.070(2) Uani 1 1 d DU . .
H41G H -0.1473 0.5019 0.0080 0.105 Uiso 1 1 calc R . .
H41H H -0.1436 0.4828 -0.0471 0.105 Uiso 1 1 calc R . .
H41I H -0.2250 0.5477 -0.0269 0.105 Uiso 1 1 calc R . .
C242 C 0.0793(3) 0.7201(3) 0.06108(16) 0.0458(15) Uani 1 1 d DU C .
H42G H 0.0863 0.7568 0.0863 0.055 Uiso 1 1 calc R . .
H42H H 0.0486 0.6759 0.0761 0.055 Uiso 1 1 calc R . .
C243 C 0.1834(4) 0.6924(3) 0.04190(17) 0.0500(15) Uani 1 1 d DU . .
H43G H 0.2185 0.7366 0.0299 0.060 Uiso 1 1 calc R B 1
H43H H 0.1780 0.6582 0.0152 0.060 Uiso 1 1 calc R B 1
C244 C 0.2431(4) 0.6497(4) 0.08108(18) 0.0534(16) Uani 0.80 1 d PDU C 1
H44G H 0.2549 0.6856 0.1060 0.064 Uiso 0.80 1 calc PR C 1
H44H H 0.2039 0.6095 0.0956 0.064 Uiso 0.80 1 calc PR C 1
C245 C 0.3433(6) 0.6136(6) 0.0615(4) 0.069(3) Uani 0.80 1 d PDU C 1
H45G H 0.3319 0.5819 0.0347 0.103 Uiso 0.80 1 calc PR C 1
H45H H 0.3773 0.5818 0.0863 0.103 Uiso 0.80 1 calc PR C 1
H45I H 0.3854 0.6538 0.0507 0.103 Uiso 0.80 1 calc PR C 1
C44B C 0.2431(4) 0.6497(4) 0.08108(18) 0.0534(16) Uani 0.20 1 d PDU C 2
H44J H 0.2224 0.6728 0.1118 0.064 Uiso 0.20 1 calc PR C 2
H44K H 0.2274 0.5959 0.0829 0.064 Uiso 0.20 1 calc PR C 2
C45B C 0.3556(7) 0.652(3) 0.0728(16) 0.072(9) Uani 0.20 1 d PDU C 2
H45J H 0.3795 0.6173 0.0473 0.108 Uiso 0.20 1 calc PR C 2
H45K H 0.3901 0.6355 0.1019 0.108 Uiso 0.20 1 calc PR C 2
H45L H 0.3699 0.7040 0.0637 0.108 Uiso 0.20 1 calc PR C 2
N31 N 0.3857(10) 0.4957(6) 0.3329(5) 0.069(3) Uani 0.60 1 d PDU D 1
H31 H 0.3773 0.4473 0.3390 0.083 Uiso 0.60 1 calc PR D 1
N32 N 0.5945(9) 0.4325(6) 0.3784(5) 0.065(3) Uani 0.60 1 d PDU D 1
H32 H 0.5600 0.3925 0.3782 0.078 Uiso 0.60 1 calc PR D 1
C311 C 0.3165(12) 0.5483(7) 0.3129(4) 0.077(4) Uani 0.60 1 d PDU D 1
C312 C 0.2241(12) 0.5394(8) 0.2961(5) 0.089(4) Uani 0.60 1 d PDU D 1
H312 H 0.2000 0.4903 0.2968 0.107 Uiso 0.60 1 calc PR D 1
C313 C 0.1666(15) 0.6015(10) 0.2781(5) 0.119(6) Uani 0.60 1 d PDU D 1
H313 H 0.1006 0.5962 0.2682 0.143 Uiso 0.60 1 calc PR D 1
C314 C 0.2053(16) 0.6745(10) 0.2741(7) 0.141(8) Uani 0.60 1 d PDU D 1
H314 H 0.1665 0.7164 0.2594 0.169 Uiso 0.60 1 calc PR D 1
C315 C 0.2959(16) 0.6846(8) 0.2907(6) 0.128(6) Uani 0.60 1 d PDU D 1
H315 H 0.3204 0.7335 0.2888 0.153 Uiso 0.60 1 calc PR D 1
C316 C 0.3544(12) 0.6208(7) 0.3112(5) 0.094(4) Uani 0.60 1 d PDU D 1
C317 C 0.4548(12) 0.6099(6) 0.3279(5) 0.084(4) Uani 0.60 1 d PDU D 1
C318 C 0.4722(11) 0.5308(6) 0.3420(5) 0.065(3) Uani 0.60 1 d PDU D 1
C319 C 0.5597(11) 0.5050(7) 0.3625(7) 0.065(3) Uani 0.60 1 d PDU D 1
C320 C 0.5279(15) 0.6590(8) 0.3347(7) 0.115(6) Uani 0.60 1 d PDU D 1
H320 H 0.5153 0.7118 0.3267 0.138 Uiso 0.60 1 calc PR D 1
C321 C 0.6201(13) 0.6305(8) 0.3532(5) 0.102(5) Uani 0.60 1 d PDU D 1
H321 H 0.6719 0.6632 0.3557 0.122 Uiso 0.60 1 calc PR D 1
C322 C 0.6361(11) 0.5533(7) 0.3682(5) 0.080(3) Uani 0.60 1 d PDU D 1
C323 C 0.7190(11) 0.5073(9) 0.3891(6) 0.094(4) Uani 0.60 1 d PDU D 1
C324 C 0.8151(13) 0.5212(13) 0.4013(6) 0.128(7) Uani 0.60 1 d PDU D 1
H324 H 0.8367 0.5706 0.3956 0.154 Uiso 0.60 1 calc PR D 1
C325 C 0.8794(14) 0.4644(14) 0.4215(8) 0.155(9) Uani 0.60 1 d PDU D 1
H325 H 0.9418 0.4756 0.4333 0.187 Uiso 0.60 1 calc PR D 1
C326 C 0.8511(14) 0.3897(15) 0.4243(9) 0.143(8) Uani 0.60 1 d PDU D 1
H326 H 0.8988 0.3490 0.4340 0.171 Uiso 0.60 1 calc PR D 1
C327 C 0.7551(13) 0.3738(10) 0.4133(7) 0.106(5) Uani 0.60 1 d PDU D 1
H327 H 0.7344 0.3239 0.4184 0.128 Uiso 0.60 1 calc PR D 1
C328 C 0.6918(10) 0.4312(9) 0.3951(6) 0.079(3) Uani 0.60 1 d PDU D 1
N31Y N 0.3463(11) 0.5045(9) 0.3347(9) 0.059(7) Uiso 0.40 1 d PD E 2
H31Y H 0.3432 0.4550 0.3391 0.071 Uiso 0.40 1 calc PR E 2
N32Y N 0.5626(12) 0.4481(9) 0.3744(10) 0.048(5) Uiso 0.40 1 d PD E 2
H32Y H 0.5299 0.4070 0.3762 0.058 Uiso 0.40 1 calc PR E 2
C11Y C 0.2703(12) 0.5554(10) 0.3192(10) 0.070(8) Uiso 0.40 1 d PD E 2
C12Y C 0.1768(13) 0.5435(11) 0.3061(8) 0.068(8) Uiso 0.40 1 d PD E 2
H12Y H 0.1561 0.4934 0.3070 0.082 Uiso 0.40 1 calc PR E 2
C13Y C 0.1127(16) 0.6042(12) 0.2915(10) 0.106(11) Uiso 0.40 1 d PD E 2
H13Y H 0.0450 0.5973 0.2851 0.127 Uiso 0.40 1 calc PR E 2
C14Y C 0.1479(15) 0.6787(12) 0.2860(9) 0.090(9) Uiso 0.40 1 d PD E 2
H14Y H 0.1075 0.7186 0.2703 0.108 Uiso 0.40 1 calc PR E 2
C15Y C 0.2368(15) 0.6929(11) 0.3026(9) 0.093(9) Uiso 0.40 1 d PD E 2
H15Y H 0.2535 0.7437 0.3056 0.111 Uiso 0.40 1 calc PR E 2
C16Y C 0.3049(12) 0.6293(9) 0.3156(9) 0.063(7) Uiso 0.40 1 d PD E 2
C17Y C 0.4064(12) 0.6227(9) 0.3316(9) 0.067(8) Uiso 0.40 1 d PD E 2
C18Y C 0.4308(11) 0.5438(9) 0.3427(9) 0.045(6) Uiso 0.40 1 d PD E 2
C19Y C 0.5246(16) 0.5188(10) 0.3574(17) 0.053(7) Uiso 0.40 1 d PD E 2
C20Y C 0.4784(15) 0.6740(12) 0.3316(15) 0.086(8) Uiso 0.40 1 d PD E 2
H20Y H 0.4646 0.7246 0.3191 0.103 Uiso 0.40 1 calc PR E 2
C21Y C 0.5721(14) 0.6498(9) 0.3505(10) 0.053(7) Uiso 0.40 1 d PD E 2
H21Y H 0.6188 0.6858 0.3554 0.063 Uiso 0.40 1 calc PR E 2
C22Y C 0.5969(14) 0.5715(9) 0.3622(13) 0.053(6) Uiso 0.40 1 d PD E 2
C23Y C 0.6855(15) 0.5280(10) 0.3791(15) 0.052(6) Uiso 0.40 1 d PD E 2
C24Y C 0.7811(13) 0.5456(11) 0.3893(11) 0.066(7) Uiso 0.40 1 d PD E 2
H24Y H 0.8016 0.5945 0.3806 0.079 Uiso 0.40 1 calc PR E 2
C25Y C 0.8465(18) 0.4918(11) 0.4120(15) 0.058(6) Uiso 0.40 1 d PD E 2
H25Y H 0.9077 0.5060 0.4233 0.069 Uiso 0.40 1 calc PR E 2
C26Y C 0.8225(15) 0.4165(10) 0.4182(11) 0.064(6) Uiso 0.40 1 d PD E 2
H26Y H 0.8693 0.3794 0.4326 0.077 Uiso 0.40 1 calc PR E 2
C27Y C 0.7315(15) 0.3950(10) 0.4037(14) 0.050(6) Uiso 0.40 1 d PD E 2
H27Y H 0.7181 0.3430 0.4044 0.060 Uiso 0.40 1 calc PR E 2
C28Y C 0.6624(14) 0.4515(9) 0.3883(12) 0.044(5) Uiso 0.40 1 d PD E 2
N33 N 0.4050(5) 0.2605(4) 0.5077(2) 0.122(3) Uani 1 1 d D G .
C330 C 0.3369(7) 0.2296(7) 0.5465(3) 0.143(4) Uani 1 1 d DU . .
H30M H 0.3777 0.1908 0.5658 0.172 Uiso 1 1 calc R . .
H30N H 0.3126 0.2719 0.5675 0.172 Uiso 1 1 calc R . .
C331 C 0.2466(9) 0.1938(8) 0.5300(3) 0.149(4) Uani 1 1 d DU . .
H31M H 0.2678 0.1513 0.5085 0.179 Uiso 1 1 calc R . .
H31N H 0.2004 0.2321 0.5131 0.179 Uiso 1 1 calc R . .
C332 C 0.1963(9) 0.1645(8) 0.5754(4) 0.162(4) Uani 1 1 d DU . .
H32M H 0.2447 0.1305 0.5940 0.194 Uiso 1 1 calc R . .
H32N H 0.1682 0.2074 0.5952 0.194 Uiso 1 1 calc R . .
C333 C 0.1132(11) 0.1207(9) 0.5583(5) 0.176(5) Uani 1 1 d DU . .
H33M H 0.0784 0.1501 0.5327 0.265 Uiso 1 1 calc R . .
H33N H 0.0651 0.1125 0.5846 0.265 Uiso 1 1 calc R . .
H33O H 0.1423 0.0713 0.5466 0.265 Uiso 1 1 calc R . .
C334 C 0.3411(9) 0.3149(6) 0.4756(3) 0.135(3) Uani 1 1 d DU . .
H34M H 0.3862 0.3359 0.4509 0.162 Uiso 1 1 calc R F 1
H34N H 0.2945 0.2849 0.4594 0.162 Uiso 1 1 calc R F 1
C335 C 0.2792(9) 0.3814(5) 0.4987(3) 0.137(3) Uani 0.60 1 d PDU G 1
H35M H 0.3166 0.3990 0.5251 0.165 Uiso 0.60 1 calc PR G 1
H35N H 0.2153 0.3641 0.5120 0.165 Uiso 0.60 1 calc PR G 1
C336 C 0.2557(13) 0.4477(7) 0.4635(5) 0.127(5) Uani 0.60 1 d PDU G 1
H36M H 0.2327 0.4955 0.4799 0.152 Uiso 0.60 1 calc PR G 1
H36N H 0.3148 0.4562 0.4424 0.152 Uiso 0.60 1 calc PR G 1
C337 C 0.1720(16) 0.4192(13) 0.4365(8) 0.119(6) Uani 0.60 1 d PDU G 1
H37M H 0.1983 0.3737 0.4192 0.179 Uiso 0.60 1 calc PR G 1
H37N H 0.1456 0.4592 0.4140 0.179 Uiso 0.60 1 calc PR G 1
H37O H 0.1178 0.4062 0.4588 0.179 Uiso 0.60 1 calc PR G 1
C35C C 0.2792(9) 0.3814(5) 0.4987(3) 0.137(3) Uani 0.40 1 d PDU G 2
H35P H 0.3197 0.4253 0.5002 0.165 Uiso 0.40 1 calc PR G 2
H35Q H 0.2577 0.3666 0.5314 0.165 Uiso 0.40 1 calc PR G 2
C36C C 0.1876(13) 0.4029(19) 0.4688(7) 0.144(6) Uani 0.40 1 d PDU G 2
H36P H 0.1519 0.3567 0.4655 0.173 Uiso 0.40 1 calc PR G 2
H36Q H 0.1412 0.4407 0.4861 0.173 Uiso 0.40 1 calc PR G 2
C37C C 0.210(3) 0.436(2) 0.4197(8) 0.136(10) Uani 0.40 1 d PDU G 2
H37P H 0.2642 0.4693 0.4212 0.203 Uiso 0.40 1 calc PR G 2
H37Q H 0.1496 0.4652 0.4079 0.203 Uiso 0.40 1 calc PR G 2
H37R H 0.2315 0.3941 0.3983 0.203 Uiso 0.40 1 calc PR G 2
C338 C 0.4817(7) 0.2993(6) 0.5340(3) 0.127(3) Uani 1 1 d DU . .
H38M H 0.4462 0.3416 0.5523 0.153 Uiso 1 1 calc R G 1
H38N H 0.5149 0.2621 0.5569 0.153 Uiso 1 1 calc R G 1
C339 C 0.5614(8) 0.3309(6) 0.5016(3) 0.132(3) Uani 0.50 1 d PDU G 1
H39M H 0.5295 0.3703 0.4796 0.159 Uiso 0.50 1 calc PR G 1
H39N H 0.5965 0.2894 0.4826 0.159 Uiso 0.50 1 calc PR G 1
C340 C 0.6368(15) 0.3659(13) 0.5313(7) 0.133(4) Uani 0.50 1 d PDU G 1
H40M H 0.6789 0.3953 0.5092 0.159 Uiso 0.50 1 calc PR G 1
H40N H 0.5980 0.4033 0.5520 0.159 Uiso 0.50 1 calc PR G 1
C341 C 0.708(2) 0.3157(16) 0.5624(9) 0.156(6) Uiso 0.50 1 d PDU G 1
H41M H 0.7339 0.3468 0.5863 0.234 Uiso 0.50 1 calc PR G 1
H41N H 0.7638 0.2920 0.5428 0.234 Uiso 0.50 1 calc PR G 1
H41O H 0.6713 0.2757 0.5782 0.234 Uiso 0.50 1 calc PR G 1
C39C C 0.5614(8) 0.3309(6) 0.5016(3) 0.132(3) Uani 0.50 1 d PDU G 2
H39P H 0.5364 0.3406 0.4692 0.159 Uiso 0.50 1 calc PR G 2
H39Q H 0.6230 0.2947 0.5000 0.159 Uiso 0.50 1 calc PR G 2
C40C C 0.5829(18) 0.4052(8) 0.5235(7) 0.133(4) Uani 0.50 1 d PDU G 2
H40P H 0.6099 0.4424 0.5004 0.159 Uiso 0.50 1 calc PR G 2
H40Q H 0.5255 0.4297 0.5426 0.159 Uiso 0.50 1 calc PR G 2
C41C C 0.663(2) 0.3611(16) 0.5530(11) 0.156(6) Uiso 0.50 1 d PDU G 2
H41P H 0.6574 0.3795 0.5854 0.234 Uiso 0.50 1 calc PR G 2
H41Q H 0.7296 0.3687 0.5391 0.234 Uiso 0.50 1 calc PR G 2
H41R H 0.6532 0.3066 0.5535 0.234 Uiso 0.50 1 calc PR G 2
C342 C 0.4564(7) 0.1979(4) 0.4769(3) 0.105(3) Uani 1 1 d DU . .
H42M H 0.4032 0.1715 0.4628 0.127 Uiso 1 1 calc R G 1
H42N H 0.4931 0.2226 0.4505 0.127 Uiso 1 1 calc R G 1
C343 C 0.5292(7) 0.1376(5) 0.4998(3) 0.114(3) Uani 0.80 1 d PDU G 1
H43M H 0.4935 0.1098 0.5253 0.137 Uiso 0.80 1 calc PR G 1
H43N H 0.5835 0.1623 0.5143 0.137 Uiso 0.80 1 calc PR G 1
C344 C 0.5750(9) 0.0813(7) 0.4632(4) 0.116(4) Uani 0.80 1 d PDU G 1
H44M H 0.5196 0.0546 0.4514 0.139 Uiso 0.80 1 calc PR G 1
H44N H 0.6016 0.1114 0.4362 0.139 Uiso 0.80 1 calc PR G 1
C345 C 0.6579(10) 0.0210(7) 0.4778(5) 0.129(5) Uani 0.80 1 d PDU G 1
H45M H 0.7166 0.0459 0.4868 0.194 Uiso 0.80 1 calc PR G 1
H45N H 0.6769 -0.0125 0.4513 0.194 Uiso 0.80 1 calc PR G 1
H45O H 0.6340 -0.0093 0.5050 0.194 Uiso 0.80 1 calc PR G 1
C43C C 0.5292(7) 0.1376(5) 0.4998(3) 0.114(3) Uani 0.20 1 d PDU G 2
H43P H 0.4968 0.1116 0.5272 0.137 Uiso 0.20 1 calc PR G 2
H43Q H 0.5894 0.1598 0.5105 0.137 Uiso 0.20 1 calc PR G 2
C44C C 0.556(2) 0.083(3) 0.4596(15) 0.113(6) Uani 0.20 1 d PDU G 2
H44P H 0.5718 0.0293 0.4708 0.135 Uiso 0.20 1 calc PR G 2
H44Q H 0.5049 0.0864 0.4351 0.135 Uiso 0.20 1 calc PR G 2
C45C C 0.650(3) 0.121(3) 0.4437(16) 0.102(10) Uani 0.20 1 d PDU G 2
H45P H 0.6667 0.1097 0.4105 0.153 Uiso 0.20 1 calc PR G 2
H45Q H 0.7058 0.1012 0.4634 0.153 Uiso 0.20 1 calc PR G 2
H45R H 0.6365 0.1763 0.4471 0.153 Uiso 0.20 1 calc PR G 2
N41 N 0.4330(8) 0.0732(6) 0.3596(4) 0.0765(8) Uiso 0.60 1 d PD H 1
H41 H 0.4367 0.1228 0.3567 0.092 Uiso 0.60 1 calc PR H 1
N42 N 0.2172(8) 0.1415(6) 0.4025(4) 0.0765(8) Uiso 0.60 1 d PD H 1
H42 H 0.2486 0.1819 0.3942 0.092 Uiso 0.60 1 calc PR H 1
C411 C 0.5058(10) 0.0209(7) 0.3456(6) 0.0765(8) Uiso 0.60 1 d PD H 1
C412 C 0.5961(9) 0.0244(7) 0.3232(5) 0.0765(8) Uiso 0.60 1 d PD H 1
H412 H 0.6159 0.0740 0.3160 0.092 Uiso 0.60 1 calc PR H 1
C413 C 0.6634(10) -0.0369(7) 0.3095(5) 0.0765(8) Uiso 0.60 1 d PD H 1
H413 H 0.7245 -0.0318 0.2919 0.092 Uiso 0.60 1 calc PR H 1
C414 C 0.6294(10) -0.1098(7) 0.3251(5) 0.0765(8) Uiso 0.60 1 d PD H 1
H414 H 0.6706 -0.1555 0.3182 0.092 Uiso 0.60 1 calc PR H 1
C415 C 0.5436(10) -0.1138(7) 0.3485(5) 0.0765(8) Uiso 0.60 1 d PD H 1
H415 H 0.5279 -0.1634 0.3587 0.092 Uiso 0.60 1 calc PR H 1
C416 C 0.4732(9) -0.0533(6) 0.3599(5) 0.0765(8) Uiso 0.60 1 d PD H 1
C417 C 0.3753(9) -0.0419(6) 0.3804(5) 0.0765(8) Uiso 0.60 1 d PD H 1
C418 C 0.3482(9) 0.0391(6) 0.3800(5) 0.0765(8) Uiso 0.60 1 d PD H 1
C419 C 0.2590(9) 0.0688(6) 0.3977(6) 0.0765(8) Uiso 0.60 1 d PD H 1
C420 C 0.3055(9) -0.0908(7) 0.3978(5) 0.0765(8) Uiso 0.60 1 d PD H 1
H420 H 0.3224 -0.1446 0.3989 0.092 Uiso 0.60 1 calc PR H 1
C421 C 0.2143(10) -0.0608(7) 0.4130(5) 0.0765(8) Uiso 0.60 1 d PD H 1
H421 H 0.1660 -0.0948 0.4228 0.092 Uiso 0.60 1 calc PR H 1
C422 C 0.1848(9) 0.0204(6) 0.4154(5) 0.0765(8) Uiso 0.60 1 d PD H 1
C423 C 0.0973(9) 0.0674(6) 0.4301(5) 0.0765(8) Uiso 0.60 1 d PD H 1
C424 C 0.0024(9) 0.0583(7) 0.4500(5) 0.0765(8) Uiso 0.60 1 d PD H 1
H424 H -0.0170 0.0080 0.4545 0.092 Uiso 0.60 1 calc PR H 1
C425 C -0.0640(11) 0.1179(7) 0.4631(5) 0.0765(8) Uiso 0.60 1 d PD H 1
H425 H -0.1270 0.1084 0.4777 0.092 Uiso 0.60 1 calc PR H 1
C426 C -0.0411(9) 0.1924(7) 0.4556(5) 0.0765(8) Uiso 0.60 1 d PD H 1
H426 H -0.0876 0.2341 0.4649 0.092 Uiso 0.60 1 calc PR H 1
C427 C 0.0510(9) 0.2047(7) 0.4341(5) 0.0765(8) Uiso 0.60 1 d PD H 1
H427 H 0.0672 0.2554 0.4277 0.092 Uiso 0.60 1 calc PR H 1
C428 C 0.1172(9) 0.1460(6) 0.4224(5) 0.0765(8) Uiso 0.60 1 d PD H 1
N41Z N 0.3904(10) 0.0805(8) 0.3663(6) 0.0765(8) Uiso 0.40 1 d PD I 2
H41Z H 0.3963 0.1294 0.3608 0.092 Uiso 0.40 1 calc PR I 2
N42Z N 0.1830(11) 0.1624(7) 0.4086(6) 0.0765(8) Uiso 0.40 1 d PD I 2
H42Z H 0.2174 0.2008 0.3996 0.092 Uiso 0.40 1 calc PR I 2
C11Z C 0.4612(12) 0.0226(8) 0.3557(8) 0.0765(8) Uiso 0.40 1 d PD I 2
C12Z C 0.5558(13) 0.0216(10) 0.3358(8) 0.0765(8) Uiso 0.40 1 d PD I 2
H12Z H 0.5823 0.0688 0.3282 0.092 Uiso 0.40 1 calc PR I 2
C13Z C 0.6139(14) -0.0448(9) 0.3262(7) 0.0765(8) Uiso 0.40 1 d PD I 2
H13Z H 0.6801 -0.0419 0.3132 0.092 Uiso 0.40 1 calc PR I 2
C14Z C 0.5794(14) -0.1186(10) 0.3348(8) 0.0765(8) Uiso 0.40 1 d PD I 2
H14Z H 0.6190 -0.1646 0.3268 0.092 Uiso 0.40 1 calc PR I 2
C15Z C 0.4835(14) -0.1179(9) 0.3558(7) 0.0765(8) Uiso 0.40 1 d PD I 2
H15Z H 0.4563 -0.1652 0.3622 0.092 Uiso 0.40 1 calc PR I 2
C16Z C 0.4253(12) -0.0502(8) 0.3681(8) 0.0765(8) Uiso 0.40 1 d PD I 2
C17Z C 0.3224(12) -0.0312(8) 0.3865(7) 0.0765(8) Uiso 0.40 1 d PD I 2
C18Z C 0.3062(12) 0.0498(8) 0.3875(9) 0.0765(8) Uiso 0.40 1 d PD I 2
C19Z C 0.2174(12) 0.0868(8) 0.4047(8) 0.0765(8) Uiso 0.40 1 d PD I 2
C20Z C 0.2517(13) -0.0790(9) 0.4033(8) 0.0765(8) Uiso 0.40 1 d PD I 2
H20Z H 0.2643 -0.1331 0.4033 0.092 Uiso 0.40 1 calc PR I 2
C21Z C 0.1586(13) -0.0412(8) 0.4207(7) 0.0765(8) Uiso 0.40 1 d PD I 2
H21Z H 0.1065 -0.0708 0.4320 0.092 Uiso 0.40 1 calc PR I 2
C22Z C 0.1422(12) 0.0403(8) 0.4215(8) 0.0765(8) Uiso 0.40 1 d PD I 2
C23Z C 0.0583(12) 0.0946(8) 0.4371(7) 0.0765(8) Uiso 0.40 1 d PD I 2
C24Z C -0.0350(13) 0.0862(10) 0.4582(8) 0.0765(8) Uiso 0.40 1 d PD I 2
H24Z H -0.0567 0.0368 0.4640 0.092 Uiso 0.40 1 calc PR I 2
C25Z C -0.0979(13) 0.1523(10) 0.4713(7) 0.0765(8) Uiso 0.40 1 d PD I 2
H25Z H -0.1631 0.1468 0.4849 0.092 Uiso 0.40 1 calc PR I 2
C26Z C -0.0669(13) 0.2252(10) 0.4647(7) 0.0765(8) Uiso 0.40 1 d PD I 2
H26Z H -0.1086 0.2683 0.4759 0.092 Uiso 0.40 1 calc PR I 2
C27Z C 0.0256(13) 0.2349(9) 0.4418(7) 0.0765(8) Uiso 0.40 1 d PD I 2
H27Z H 0.0466 0.2843 0.4353 0.092 Uiso 0.40 1 calc PR I 2
C28Z C 0.0853(13) 0.1698(8) 0.4289(9) 0.0765(8) Uiso 0.40 1 d PD I 2
N43 N 0.6871(3) 0.3243(2) 0.24190(12) 0.0506(14) Uani 1 1 d D . .
C430 C 0.5788(4) 0.3597(4) 0.24560(18) 0.0587(18) Uani 1 1 d DU . .
H30S H 0.5351 0.3187 0.2539 0.070 Uiso 1 1 calc R . .
H30T H 0.5724 0.3957 0.2720 0.070 Uiso 1 1 calc R . .
C431 C 0.5399(4) 0.4021(4) 0.20151(19) 0.0621(18) Uani 1 1 d DU . .
H31S H 0.5351 0.3654 0.1761 0.075 Uiso 1 1 calc R . .
H31T H 0.5873 0.4392 0.1903 0.075 Uiso 1 1 calc R . .
C432 C 0.4365(5) 0.4440(4) 0.2122(2) 0.076(2) Uani 1 1 d DU . .
H32S H 0.3909 0.4072 0.2258 0.091 Uiso 1 1 calc R . .
H32T H 0.4425 0.4830 0.2361 0.091 Uiso 1 1 calc R . .
C433 C 0.3918(6) 0.4823(5) 0.1680(3) 0.096(3) Uani 1 1 d DU . .
H33S H 0.4393 0.5157 0.1531 0.144 Uiso 1 1 calc R . .
H33T H 0.3286 0.5128 0.1765 0.144 Uiso 1 1 calc R . .
H33U H 0.3786 0.4433 0.1458 0.144 Uiso 1 1 calc R . .
C434 C 0.7605(5) 0.3841(3) 0.23226(19) 0.0559(17) Uani 1 1 d DU K .
H34S H 0.8286 0.3574 0.2267 0.067 Uiso 1 1 calc R . .
H34T H 0.7418 0.4129 0.2027 0.067 Uiso 1 1 calc R . .
C435 C 0.7658(6) 0.4405(4) 0.2710(2) 0.077(2) Uani 1 1 d DU . .
H35S H 0.8028 0.4154 0.2979 0.092 Uiso 1 1 calc R J 1
H35T H 0.6970 0.4586 0.2827 0.092 Uiso 1 1 calc R J 1
C436 C 0.8195(6) 0.5082(4) 0.2518(3) 0.089(2) Uani 0.50 1 d PDU K 1
H36S H 0.8856 0.4867 0.2385 0.107 Uiso 0.50 1 calc PR K 1
H36T H 0.7807 0.5303 0.2246 0.107 Uiso 0.50 1 calc PR K 1
C437 C 0.8396(14) 0.5745(7) 0.2816(5) 0.093(4) Uani 0.50 1 d PDU K 1
H37S H 0.7861 0.5827 0.3061 0.140 Uiso 0.50 1 calc PR K 1
H37T H 0.8413 0.6208 0.2614 0.140 Uiso 0.50 1 calc PR K 1
H37U H 0.9046 0.5631 0.2966 0.140 Uiso 0.50 1 calc PR K 1
C36D C 0.8195(6) 0.5082(4) 0.2518(3) 0.089(2) Uani 0.50 1 d PDU K 2
H36V H 0.8606 0.5265 0.2766 0.107 Uiso 0.50 1 calc PR K 2
H36W H 0.8647 0.4925 0.2245 0.107 Uiso 0.50 1 calc PR K 2
C37D C 0.7409(11) 0.5713(8) 0.2364(6) 0.093(4) Uani 0.50 1 d PDU K 2
H37V H 0.6986 0.5520 0.2128 0.140 Uiso 0.50 1 calc PR K 2
H37W H 0.7744 0.6142 0.2224 0.140 Uiso 0.50 1 calc PR K 2
H37X H 0.6989 0.5885 0.2639 0.140 Uiso 0.50 1 calc PR K 2
C438 C 0.7094(5) 0.2816(4) 0.28851(16) 0.0592(18) Uani 1 1 d DU M .
H38S H 0.7066 0.3192 0.3140 0.071 Uiso 1 1 calc R . .
H38T H 0.6557 0.2476 0.2958 0.071 Uiso 1 1 calc R . .
C439 C 0.8102(5) 0.2341(4) 0.2894(2) 0.0677(19) Uani 1 1 d DU . .
H39S H 0.8628 0.2640 0.2747 0.081 Uiso 1 1 calc R L 1
H39T H 0.8075 0.1879 0.2706 0.081 Uiso 1 1 calc R L 1
C440 C 0.8370(8) 0.2106(6) 0.3400(2) 0.073(3) Uiso 0.80 1 d PDU M 1
H40S H 0.9070 0.1860 0.3402 0.088 Uiso 0.80 1 calc PR M 1
H40T H 0.8336 0.2567 0.3594 0.088 Uiso 0.80 1 calc PR M 1
C441 C 0.7666(9) 0.1558(7) 0.3621(5) 0.111(4) Uiso 0.80 1 d PDU M 1
H41S H 0.6977 0.1808 0.3635 0.167 Uiso 0.80 1 calc PR M 1
H41T H 0.7875 0.1407 0.3942 0.167 Uiso 0.80 1 calc PR M 1
H41U H 0.7692 0.1103 0.3428 0.167 Uiso 0.80 1 calc PR M 1
C40D C 0.818(2) 0.190(3) 0.3365(9) 0.073(3) Uiso 0.20 1 d PD M 2
H40U H 0.8445 0.1370 0.3287 0.088 Uiso 0.20 1 calc PR M 2
H40V H 0.8711 0.2112 0.3536 0.088 Uiso 0.20 1 calc PR M 2
C41D C 0.733(3) 0.181(3) 0.3729(17) 0.111(4) Uiso 0.20 1 d PD M 2
H41V H 0.6760 0.2195 0.3659 0.167 Uiso 0.20 1 calc PR M 2
H41W H 0.7561 0.1893 0.4046 0.167 Uiso 0.20 1 calc PR M 2
H41X H 0.7106 0.1300 0.3717 0.167 Uiso 0.20 1 calc PR M 2
C442 C 0.7023(5) 0.2696(3) 0.20127(18) 0.0549(17) Uani 1 1 d DU . .
H42S H 0.6910 0.2989 0.1711 0.066 Uiso 1 1 calc R . .
H42T H 0.7731 0.2466 0.2004 0.066 Uiso 1 1 calc R . .
C443 C 0.6338(5) 0.2060(3) 0.2043(2) 0.0665(18) Uani 1 1 d DU . .
H43S H 0.5627 0.2284 0.2045 0.080 Uiso 1 1 calc R . .
H43T H 0.6444 0.1762 0.2344 0.080 Uiso 1 1 calc R . .
C444 C 0.6539(5) 0.1530(4) 0.1627(2) 0.068(2) Uani 1 1 d DU . .
H44S H 0.6462 0.1837 0.1328 0.082 Uiso 1 1 calc R . .
H44T H 0.7244 0.1297 0.1634 0.082 Uiso 1 1 calc R . .
C445 C 0.5845(5) 0.0899(4) 0.1629(3) 0.077(2) Uani 1 1 d DU . .
H45S H 0.5872 0.0619 0.1935 0.116 Uiso 1 1 calc R . .
H45T H 0.6061 0.0548 0.1374 0.116 Uiso 1 1 calc R . .
H45U H 0.5154 0.1122 0.1579 0.116 Uiso 1 1 calc R . .
C1S C 0.4998(16) 0.6775(11) 0.2025(5) 0.114(7) Uiso 0.50 1 d PD . .
H1S1 H 0.5551 0.6368 0.2083 0.137 Uiso 0.50 1 calc PR . .
H1S2 H 0.4375 0.6634 0.2193 0.137 Uiso 0.50 1 calc PR . .
Cl1S Cl 0.5317(5) 0.7685(4) 0.2199(2) 0.131(2) Uiso 0.50 1 d PD . .
Cl2S Cl 0.4817(4) 0.6946(3) 0.14053(18) 0.1078(16) Uiso 0.50 1 d PD . .
O1S O 0.0373(6) 0.6245(5) 0.4529(3) 0.032(2) Uiso 0.44 1 d P N 1
O2S O 0.0083(13) 0.6545(10) 0.4372(6) 0.039(4) Uiso 0.24 1 d P O 2
O3S O -0.061(2) 0.6877(15) 0.3883(9) 0.052(7) Uiso 0.16 1 d P P 3
O4S O -0.0647(17) 0.7174(13) 0.3409(8) 0.040(6) Uiso 0.16 1 d P Q 4
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
O12 S1 O11 109.3(3) . . ?
O12 S1 O14 109.3(3) . . ?
O11 S1 O14 109.6(3) . . ?
O12 S1 O13 110.3(3) . . ?
O11 S1 O13 109.7(3) . . ?
O14 S1 O13 108.7(3) . . ?
O22 S2 O21 110.3(3) . . ?
O22 S2 O23 110.5(3) . . ?
O21 S2 O23 108.3(3) . . ?
O22 S2 O24 109.2(2) . . ?
O21 S2 O24 109.6(3) . . ?
O23 S2 O24 109.0(2) . . ?
C111 N11 C118 109.6(5) . . ?
C111 N11 H11 125.2 . . ?
C118 N11 H11 125.2 . . ?
C128 N12 C119 109.4(4) . . ?
C128 N12 H12 125.3 . . ?
C119 N12 H12 125.3 . . ?
C112 C111 N11 129.6(6) . . ?
C112 C111 C116 122.5(6) . . ?
N11 C111 C116 107.9(5) . . ?
C111 C112 C113 119.5(6) . . ?
C111 C112 H112 120.3 . . ?
C113 C112 H112 120.3 . . ?
C112 C113 C114 119.0(7) . . ?
C112 C113 H113 120.5 . . ?
C114 C113 H113 120.5 . . ?
C115 C114 C113 121.9(6) . . ?
C115 C114 H114 119.1 . . ?
C113 C114 H114 119.1 . . ?
C114 C115 C116 119.2(6) . . ?
C114 C115 H115 120.4 . . ?
C116 C115 H115 120.4 . . ?
C115 C116 C111 118.0(6) . . ?
C115 C116 C117 134.3(5) . . ?
C111 C116 C117 107.6(5) . . ?
C120 C117 C118 120.5(6) . . ?
C120 C117 C116 133.9(6) . . ?
C118 C117 C116 105.5(5) . . ?
C119 C118 N11 131.7(5) . . ?
C119 C118 C117 118.9(5) . . ?
N11 C118 C117 109.3(5) . . ?
C118 C119 N12 130.6(5) . . ?
C118 C119 C122 120.4(5) . . ?
N12 C119 C122 108.9(5) . . ?
C121 C120 C117 120.4(6) . . ?
C121 C120 H120 119.8 . . ?
C117 C120 H120 119.8 . . ?
C120 C121 C122 120.2(6) . . ?
C120 C121 H121 119.9 . . ?
C122 C121 H121 119.9 . . ?
C121 C122 C119 119.5(5) . . ?
C121 C122 C123 134.0(5) . . ?
C119 C122 C123 106.5(5) . . ?
C124 C123 C128 118.6(6) . . ?
C124 C123 C122 134.3(5) . . ?
C128 C123 C122 107.1(5) . . ?
C125 C124 C123 120.0(6) . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 119.8(6) . . ?
C124 C125 H125 120.1 . . ?
C126 C125 H125 120.1 . . ?
C127 C126 C125 121.5(6) . . ?
C127 C126 H126 119.3 . . ?
C125 C126 H126 119.3 . . ?
C128 C127 C126 118.7(6) . . ?
C128 C127 H127 120.7 . . ?
C126 C127 H127 120.7 . . ?
C127 C128 N12 130.4(5) . . ?
C127 C128 C123 121.4(5) . . ?
N12 C128 C123 108.1(5) . . ?
C130 N13 C138 107.3(3) . . ?
C130 N13 C134 110.1(4) . . ?
C138 N13 C134 110.5(5) . . ?
C130 N13 C142 111.1(5) . . ?
C138 N13 C142 110.4(5) . . ?
C134 N13 C142 107.5(4) . . ?
C131 C130 N13 114.7(4) . . ?
C131 C130 H30A 108.6 . . ?
N13 C130 H30A 108.6 . . ?
C131 C130 H30B 108.6 . . ?
N13 C130 H30B 108.6 . . ?
H30A C130 H30B 107.6 . . ?
C130 C131 C132 110.9(4) . . ?
C130 C131 H31A 109.5 . . ?
C132 C131 H31A 109.5 . . ?
C130 C131 H31B 109.5 . . ?
C132 C131 H31B 109.5 . . ?
H31A C131 H31B 108.1 . . ?
C133 C132 C131 115.2(5) . . ?
C133 C132 H32A 108.5 . . ?
C131 C132 H32A 108.5 . . ?
C133 C132 H32B 108.5 . . ?
C131 C132 H32B 108.5 . . ?
H32A C132 H32B 107.5 . . ?
C132 C133 H33A 109.5 . . ?
C132 C133 H33B 109.5 . . ?
H33A C133 H33B 109.5 . . ?
C132 C133 H33C 109.5 . . ?
H33A C133 H33C 109.5 . . ?
H33B C133 H33C 109.5 . . ?
C135 C134 N13 115.0(4) . . ?
C135 C134 H34A 108.5 . . ?
N13 C134 H34A 108.5 . . ?
C135 C134 H34B 108.5 . . ?
N13 C134 H34B 108.5 . . ?
H34A C134 H34B 107.5 . . ?
C134 C135 C136 110.7(5) . . ?
C134 C135 H35A 109.5 . . ?
C136 C135 H35A 109.5 . . ?
C134 C135 H35B 109.5 . . ?
C136 C135 H35B 109.5 . . ?
H35A C135 H35B 108.1 . . ?
C137 C136 C135 112.6(6) . . ?
C137 C136 H36A 109.1 . . ?
C135 C136 H36A 109.1 . . ?
C137 C136 H36B 109.1 . . ?
C135 C136 H36B 109.1 . . ?
H36A C136 H36B 107.8 . . ?
C136 C137 H37A 109.5 . . ?
C136 C137 H37B 109.5 . . ?
H37A C137 H37B 109.5 . . ?
C136 C137 H17C 109.5 . . ?
H37A C137 H17C 109.5 . . ?
H37B C137 H17C 109.5 . . ?
C139 C138 N13 117.6(6) . . ?
C139 C138 H38A 107.9 . . ?
N13 C138 H38A 107.9 . . ?
C139 C138 H38B 107.9 . . ?
N13 C138 H38B 107.9 . . ?
H38A C138 H38B 107.2 . . ?
C138 C139 C140 112.8(8) . . ?
C138 C139 H39A 109.0 . . ?
C140 C139 H39A 109.0 . . ?
C138 C139 H39B 109.0 . . ?
C140 C139 H39B 109.0 . . ?
H39A C139 H39B 107.8 . . ?
C141 C140 C139 114.2(11) . . ?
C141 C140 H40A 108.7 . . ?
C139 C140 H40A 108.7 . . ?
C141 C140 H40B 108.7 . . ?
C139 C140 H40B 108.7 . . ?
H40A C140 H40B 107.6 . . ?
C140 C141 H41A 109.5 . . ?
C140 C141 H41B 109.5 . . ?
H41A C141 H41B 109.5 . . ?
C140 C141 H41C 109.5 . . ?
H41A C141 H41C 109.5 . . ?
H41B C141 H41C 109.5 . . ?
C40A C39A H39D 110.0 . . ?
C40A C39A H39E 110.0 . . ?
H39D C39A H39E 108.4 . . ?
C41A C40A C39A 115(2) . . ?
C41A C40A H40D 108.4 . . ?
C39A C40A H40D 108.4 . . ?
C41A C40A H40E 108.4 . . ?
C39A C40A H40E 108.4 . . ?
H40D C40A H40E 107.5 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C143 C142 N13 114.7(4) . . ?
C143 C142 H42A 108.6 . . ?
N13 C142 H42A 108.6 . . ?
C143 C142 H42B 108.6 . . ?
N13 C142 H42B 108.6 . . ?
H42A C142 H42B 107.6 . . ?
C142 C143 C144 111.0(5) . . ?
C142 C143 H43A 109.4 . . ?
C144 C143 H43A 109.4 . . ?
C142 C143 H43B 109.4 . . ?
C144 C143 H43B 109.4 . . ?
H43A C143 H43B 108.0 . . ?
C145 C144 C143 108.6(7) . . ?
C145 C144 H44A 110.0 . . ?
C143 C144 H44A 110.0 . . ?
C145 C144 H44B 110.0 . . ?
C143 C144 H44B 110.0 . . ?
H44A C144 H44B 108.4 . . ?
C144 C145 H45A 109.5 . . ?
C144 C145 H45B 109.5 . . ?
H45A C145 H45B 109.5 . . ?
C144 C145 H45C 109.5 . . ?
H45A C145 H45C 109.5 . . ?
H45B C145 H45C 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C218 N21 C211 108.2(6) . . ?
C218 N21 H21 125.9 . . ?
C211 N21 H21 125.9 . . ?
C219 N22 C228 107.9(5) . . ?
C219 N22 H22 126.1 . . ?
C228 N22 H22 126.1 . . ?
C212 C211 N21 129.8(7) . . ?
C212 C211 C216 121.1(8) . . ?
N21 C211 C216 109.0(7) . . ?
C213 C212 C211 121.8(8) . . ?
C213 C212 H212 119.1 . . ?
C211 C212 H212 119.1 . . ?
C212 C213 C214 118.0(9) . . ?
C212 C213 H213 121.0 . . ?
C214 C213 H213 121.0 . . ?
C215 C214 C213 120.7(9) . . ?
C215 C214 H214 119.7 . . ?
C213 C214 H214 119.7 . . ?
C214 C215 C216 120.8(8) . . ?
C214 C215 H215 119.6 . . ?
C216 C215 H215 119.6 . . ?
C211 C216 C215 117.5(7) . . ?
C211 C216 C217 107.7(6) . . ?
C215 C216 C217 134.7(7) . . ?
C220 C217 C218 120.4(7) . . ?
C220 C217 C216 133.7(7) . . ?
C218 C217 C216 105.8(6) . . ?
C219 C218 N21 131.1(6) . . ?
C219 C218 C217 119.6(6) . . ?
N21 C218 C217 109.2(6) . . ?
C218 C219 N22 130.1(6) . . ?
C218 C219 C222 119.7(6) . . ?
N22 C219 C222 110.2(6) . . ?
C221 C220 C217 119.9(7) . . ?
C221 C220 H220 120.0 . . ?
C217 C220 H220 120.0 . . ?
C220 C221 C222 119.5(6) . . ?
C220 C221 H221 120.2 . . ?
C222 C221 H221 120.2 . . ?
C219 C222 C221 120.8(7) . . ?
C219 C222 C223 106.4(5) . . ?
C221 C222 C223 132.7(6) . . ?
C224 C223 C222 134.9(6) . . ?
C224 C223 C228 117.6(7) . . ?
C222 C223 C228 107.4(6) . . ?
C225 C224 C223 119.5(6) . . ?
C225 C224 H224 120.3 . . ?
C223 C224 H224 120.3 . . ?
C224 C225 C226 121.0(7) . . ?
C224 C225 H225 119.5 . . ?
C226 C225 H225 119.5 . . ?
C227 C226 C225 121.4(7) . . ?
C227 C226 H226 119.3 . . ?
C225 C226 H226 119.3 . . ?
C226 C227 C228 117.7(6) . . ?
C226 C227 H227 121.1 . . ?
C228 C227 H227 121.1 . . ?
C227 C228 N22 129.2(6) . . ?
C227 C228 C223 122.8(7) . . ?
N22 C228 C223 108.1(6) . . ?
C238 N23 C230 106.4(3) . . ?
C238 N23 C242 111.5(4) . . ?
C230 N23 C242 111.1(4) . . ?
C238 N23 C234 110.5(4) . . ?
C230 N23 C234 111.4(4) . . ?
C242 N23 C234 105.9(3) . . ?
C231 C230 N23 116.4(4) . . ?
C231 C230 H30G 108.2 . . ?
N23 C230 H30G 108.2 . . ?
C231 C230 H30H 108.2 . . ?
N23 C230 H30H 108.2 . . ?
H30G C230 H30H 107.3 . . ?
C230 C231 C232 110.6(4) . . ?
C230 C231 H31G 109.5 . . ?
C232 C231 H31G 109.5 . . ?
C230 C231 H31H 109.5 . . ?
C232 C231 H31H 109.5 . . ?
H31G C231 H31H 108.1 . . ?
C233 C232 C231 113.2(5) . . ?
C233 C232 H32G 108.9 . . ?
C231 C232 H32G 108.9 . . ?
C233 C232 H32H 108.9 . . ?
C231 C232 H32H 108.9 . . ?
H32G C232 H32H 107.8 . . ?
C232 C233 H33G 109.5 . . ?
C232 C233 H33H 109.5 . . ?
H33G C233 H33H 109.5 . . ?
C232 C233 H33I 109.5 . . ?
H33G C233 H33I 109.5 . . ?
H33H C233 H33I 109.5 . . ?
C235 C234 N23 115.9(4) . . ?
C235 C234 H34G 108.3 . . ?
N23 C234 H34G 108.3 . . ?
C235 C234 H34H 108.3 . . ?
N23 C234 H34H 108.3 . . ?
H34G C234 H34H 107.4 . . ?
C234 C235 C236 111.0(4) . . ?
C234 C235 H35G 109.4 . . ?
C236 C235 H35G 109.4 . . ?
C234 C235 H35H 109.4 . . ?
C236 C235 H35H 109.4 . . ?
H35G C235 H35H 108.0 . . ?
C237 C236 C235 115.1(6) . . ?
C237 C236 H36G 108.5 . . ?
C235 C236 H36G 108.5 . . ?
C237 C236 H36H 108.5 . . ?
C235 C236 H36H 108.5 . . ?
H36G C236 H36H 107.5 . . ?
C236 C237 H37G 109.5 . . ?
C236 C237 H37H 109.5 . . ?
H37G C237 H37H 109.5 . . ?
C236 C237 H37I 109.5 . . ?
H37G C237 H37I 109.5 . . ?
H37H C237 H37I 109.5 . . ?
C239 C238 N23 117.0(4) . . ?
C239 C238 H38G 108.0 . . ?
N23 C238 H38G 108.0 . . ?
C239 C238 H38H 108.0 . . ?
N23 C238 H38H 108.0 . . ?
H38G C238 H38H 107.3 . . ?
C238 C239 C240 109.0(4) . . ?
C238 C239 H39G 109.9 . . ?
C240 C239 H39G 109.9 . . ?
C238 C239 H39H 109.9 . . ?
C240 C239 H39H 109.9 . . ?
H39G C239 H39H 108.3 . . ?
C241 C240 C239 113.7(5) . . ?
C241 C240 H40G 108.8 . . ?
C239 C240 H40G 108.8 . . ?
C241 C240 H40H 108.8 . . ?
C239 C240 H40H 108.8 . . ?
H40G C240 H40H 107.7 . . ?
C240 C241 H41G 109.5 . . ?
C240 C241 H41H 109.5 . . ?
H41G C241 H41H 109.5 . . ?
C240 C241 H41I 109.5 . . ?
H41G C241 H41I 109.5 . . ?
H41H C241 H41I 109.5 . . ?
C243 C242 N23 116.1(4) . . ?
C243 C242 H42G 108.3 . . ?
N23 C242 H42G 108.3 . . ?
C243 C242 H42H 108.3 . . ?
N23 C242 H42H 108.3 . . ?
H42G C242 H42H 107.4 . . ?
C242 C243 C244 109.6(4) . . ?
C242 C243 H43G 109.8 . . ?
C244 C243 H43G 109.8 . . ?
C242 C243 H43H 109.8 . . ?
C244 C243 H43H 109.8 . . ?
H43G C243 H43H 108.2 . . ?
C245 C244 C243 110.6(5) . . ?
C245 C244 H44G 109.5 . . ?
C243 C244 H44G 109.5 . . ?
C245 C244 H44H 109.5 . . ?
C243 C244 H44H 109.5 . . ?
H44G C244 H44H 108.1 . . ?
C244 C245 H45G 109.5 . . ?
C244 C245 H45H 109.5 . . ?
H45G C245 H45H 109.5 . . ?
C244 C245 H45I 109.5 . . ?
H45G C245 H45I 109.5 . . ?
H45H C245 H45I 109.5 . . ?
H45J C45B H45K 109.5 . . ?
H45J C45B H45L 109.5 . . ?
H45K C45B H45L 109.5 . . ?
C311 N31 C318 109.3(9) . . ?
C311 N31 H31 125.4 . . ?
C318 N31 H31 125.4 . . ?
C319 N32 C328 111.0(10) . . ?
C319 N32 H32 124.5 . . ?
C328 N32 H32 124.5 . . ?
N31 C311 C312 129.9(11) . . ?
N31 C311 C316 109.2(10) . . ?
C312 C311 C316 120.9(11) . . ?
C313 C312 C311 119.5(13) . . ?
C313 C312 H312 120.2 . . ?
C311 C312 H312 120.2 . . ?
C312 C313 C314 120.4(15) . . ?
C312 C313 H313 119.8 . . ?
C314 C313 H313 119.8 . . ?
C315 C314 C313 120.9(15) . . ?
C315 C314 H314 119.6 . . ?
C313 C314 H314 119.6 . . ?
C314 C315 C316 118.8(14) . . ?
C314 C315 H315 120.6 . . ?
C316 C315 H315 120.6 . . ?
C311 C316 C315 119.3(12) . . ?
C311 C316 C317 107.2(10) . . ?
C315 C316 C317 133.1(12) . . ?
C320 C317 C316 133.6(12) . . ?
C320 C317 C318 120.0(12) . . ?
C316 C317 C318 106.3(9) . . ?
C319 C318 N31 132.7(10) . . ?
C319 C318 C317 119.3(10) . . ?
N31 C318 C317 107.9(10) . . ?
C318 C319 N32 130.4(10) . . ?
C318 C319 C322 121.6(11) . . ?
N32 C319 C322 108.0(10) . . ?
C317 C320 C321 119.9(13) . . ?
C317 C320 H320 120.0 . . ?
C321 C320 H320 120.0 . . ?
C320 C321 C322 119.9(12) . . ?
C320 C321 H321 120.0 . . ?
C322 C321 H321 120.0 . . ?
C321 C322 C319 119.1(12) . . ?
C321 C322 C323 133.8(12) . . ?
C319 C322 C323 107.0(10) . . ?
C324 C323 C328 117.9(13) . . ?
C324 C323 C322 134.1(13) . . ?
C328 C323 C322 107.9(10) . . ?
C325 C324 C323 120.9(15) . . ?
C325 C324 H324 119.5 . . ?
C323 C324 H324 119.5 . . ?
C324 C325 C326 118.7(15) . . ?
C324 C325 H325 120.7 . . ?
C326 C325 H325 120.7 . . ?
C327 C326 C325 121.6(16) . . ?
C327 C326 H326 119.2 . . ?
C325 C326 H326 119.2 . . ?
C328 C327 C326 118.1(14) . . ?
C328 C327 H327 120.9 . . ?
C326 C327 H327 120.9 . . ?
C327 C328 N32 131.7(12) . . ?
C327 C328 C323 122.2(12) . . ?
N32 C328 C323 106.1(11) . . ?
C11Y N31Y C18Y 109.1(11) . . ?
C11Y N31Y H31Y 125.5 . . ?
C18Y N31Y H31Y 125.5 . . ?
C19Y N32Y C28Y 109.4(11) . . ?
C19Y N32Y H32Y 125.3 . . ?
C28Y N32Y H32Y 125.3 . . ?
C12Y C11Y N31Y 129.8(13) . . ?
C12Y C11Y C16Y 121.3(13) . . ?
N31Y C11Y C16Y 108.8(11) . . ?
C11Y C12Y C13Y 119.4(15) . . ?
C11Y C12Y H12Y 120.3 . . ?
C13Y C12Y H12Y 120.3 . . ?
C12Y C13Y C14Y 119.8(16) . . ?
C12Y C13Y H13Y 120.1 . . ?
C14Y C13Y H13Y 120.1 . . ?
C15Y C14Y C13Y 121.2(16) . . ?
C15Y C14Y H14Y 119.4 . . ?
C13Y C14Y H14Y 119.4 . . ?
C14Y C15Y C16Y 117.6(15) . . ?
C14Y C15Y H15Y 121.2 . . ?
C16Y C15Y H15Y 121.2 . . ?
C15Y C16Y C11Y 119.2(13) . . ?
C15Y C16Y C17Y 132.7(13) . . ?
C11Y C16Y C17Y 107.7(11) . . ?
C20Y C17Y C18Y 121.3(13) . . ?
C20Y C17Y C16Y 132.4(13) . . ?
C18Y C17Y C16Y 105.7(10) . . ?
C19Y C18Y N31Y 131.7(12) . . ?
C19Y C18Y C17Y 119.6(11) . . ?
N31Y C18Y C17Y 108.6(10) . . ?
C18Y C19Y N32Y 130.3(13) . . ?
C18Y C19Y C22Y 120.1(12) . . ?
N32Y C19Y C22Y 109.2(10) . . ?
C17Y C20Y C21Y 118.6(14) . . ?
C17Y C20Y H20Y 120.7 . . ?
C21Y C20Y H20Y 120.7 . . ?
C20Y C21Y C22Y 119.8(14) . . ?
C20Y C21Y H21Y 120.1 . . ?
C22Y C21Y H21Y 120.1 . . ?
C21Y C22Y C19Y 119.8(11) . . ?
C21Y C22Y C23Y 133.9(12) . . ?
C19Y C22Y C23Y 106.3(10) . . ?
C24Y C23Y C28Y 117.7(11) . . ?
C24Y C23Y C22Y 134.3(12) . . ?
C28Y C23Y C22Y 108.0(10) . . ?
C25Y C24Y C23Y 119.9(14) . . ?
C25Y C24Y H24Y 120.1 . . ?
C23Y C24Y H24Y 120.1 . . ?
C24Y C25Y C26Y 120.0(14) . . ?
C24Y C25Y H25Y 120.0 . . ?
C26Y C25Y H25Y 120.0 . . ?
C27Y C26Y C25Y 121.1(14) . . ?
C27Y C26Y H26Y 119.4 . . ?
C25Y C26Y H26Y 119.4 . . ?
C28Y C27Y C26Y 117.3(14) . . ?
C28Y C27Y H27Y 121.4 . . ?
C26Y C27Y H27Y 121.4 . . ?
C27Y C28Y N32Y 130.2(12) . . ?
C27Y C28Y C23Y 122.8(12) . . ?
N32Y C28Y C23Y 106.8(10) . . ?
C330 N33 C338 104.5(6) . . ?
C330 N33 C342 112.4(8) . . ?
C338 N33 C342 111.0(7) . . ?
C330 N33 C334 108.4(8) . . ?
C338 N33 C334 113.3(8) . . ?
C342 N33 C334 107.3(5) . . ?
C331 C330 N33 115.8(8) . . ?
C331 C330 H30M 108.3 . . ?
N33 C330 H30M 108.3 . . ?
C331 C330 H30N 108.3 . . ?
N33 C330 H30N 108.3 . . ?
H30M C330 H30N 107.4 . . ?
C330 C331 C332 104.4(7) . . ?
C330 C331 H31M 110.9 . . ?
C332 C331 H31M 110.9 . . ?
C330 C331 H31N 110.9 . . ?
C332 C331 H31N 110.9 . . ?
H31M C331 H31N 108.9 . . ?
C333 C332 C331 104.2(9) . . ?
C333 C332 H32M 110.9 . . ?
C331 C332 H32M 110.9 . . ?
C333 C332 H32N 110.9 . . ?
C331 C332 H32N 110.9 . . ?
H32M C332 H32N 108.9 . . ?
C332 C333 H33M 109.5 . . ?
C332 C333 H33N 109.5 . . ?
H33M C333 H33N 109.5 . . ?
C332 C333 H33O 109.5 . . ?
H33M C333 H33O 109.5 . . ?
H33N C333 H33O 109.5 . . ?
C335 C334 N33 117.2(7) . . ?
C335 C334 H34M 108.0 . . ?
N33 C334 H34M 108.0 . . ?
C335 C334 H34N 108.0 . . ?
N33 C334 H34N 108.0 . . ?
H34M C334 H34N 107.2 . . ?
C334 C335 C336 111.8(9) . . ?
C334 C335 H35M 109.3 . . ?
C336 C335 H35M 109.3 . . ?
C334 C335 H35N 109.3 . . ?
C336 C335 H35N 109.3 . . ?
H35M C335 H35N 107.9 . . ?
C337 C336 C335 101.2(13) . . ?
C337 C336 H36M 111.5 . . ?
C335 C336 H36M 111.5 . . ?
C337 C336 H36N 111.5 . . ?
C335 C336 H36N 111.5 . . ?
H36M C336 H36N 109.4 . . ?
C336 C337 H37M 109.5 . . ?
C336 C337 H37N 109.5 . . ?
H37M C337 H37N 109.5 . . ?
C336 C337 H37O 109.5 . . ?
H37M C337 H37O 109.5 . . ?
H37N C337 H37O 109.5 . . ?
C37C C36C H36P 108.5 . . ?
C37C C36C H36Q 108.5 . . ?
H36P C36C H36Q 107.5 . . ?
C36C C37C H37P 109.5 . . ?
C36C C37C H37Q 109.5 . . ?
H37P C37C H37Q 109.5 . . ?
C36C C37C H37R 109.5 . . ?
H37P C37C H37R 109.5 . . ?
H37Q C37C H37R 109.5 . . ?
C339 C338 N33 113.2(7) . . ?
C339 C338 H38M 108.9 . . ?
N33 C338 H38M 108.9 . . ?
C339 C338 H38N 108.9 . . ?
N33 C338 H38N 108.9 . . ?
H38M C338 H38N 107.7 . . ?
C338 C339 C340 109.4(12) . . ?
C338 C339 H39M 109.8 . . ?
C340 C339 H39M 109.8 . . ?
C338 C339 H39N 109.8 . . ?
C340 C339 H39N 109.8 . . ?
H39M C339 H39N 108.3 . . ?
C341 C340 C339 120.6(18) . . ?
C341 C340 H40M 107.2 . . ?
C339 C340 H40M 107.2 . . ?
C341 C340 H40N 107.2 . . ?
C339 C340 H40N 107.2 . . ?
H40M C340 H40N 106.8 . . ?
C340 C341 H41M 109.5 . . ?
C340 C341 H41N 109.5 . . ?
H41M C341 H41N 109.5 . . ?
C340 C341 H41O 109.5 . . ?
H41M C341 H41O 109.5 . . ?
H41N C341 H41O 109.5 . . ?
C41C C40C H40P 113.7 . . ?
C41C C40C H40Q 113.7 . . ?
H40P C40C H40Q 111.0 . . ?
C40C C41C H41P 109.5 . . ?
C40C C41C H41Q 109.5 . . ?
H41P C41C H41Q 109.5 . . ?
C40C C41C H41R 109.5 . . ?
H41P C41C H41R 109.5 . . ?
H41Q C41C H41R 109.5 . . ?
C343 C342 N33 118.2(6) . . ?
C343 C342 H42M 107.8 . . ?
N33 C342 H42M 107.8 . . ?
C343 C342 H42N 107.8 . . ?
N33 C342 H42N 107.8 . . ?
H42M C342 H42N 107.1 . . ?
C342 C343 C344 110.5(7) . . ?
C342 C343 H43M 109.6 . . ?
C344 C343 H43M 109.6 . . ?
C342 C343 H43N 109.6 . . ?
C344 C343 H43N 109.6 . . ?
H43M C343 H43N 108.1 . . ?
C345 C344 C343 118.9(10) . . ?
C345 C344 H44M 107.6 . . ?
C343 C344 H44M 107.6 . . ?
C345 C344 H44N 107.6 . . ?
C343 C344 H44N 107.6 . . ?
H44M C344 H44N 107.0 . . ?
C344 C345 H45M 109.5 . . ?
C344 C345 H45N 109.5 . . ?
H45M C345 H45N 109.5 . . ?
C344 C345 H45O 109.5 . . ?
H45M C345 H45O 109.5 . . ?
H45N C345 H45O 109.5 . . ?
C45C C44C H44P 113.0 . . ?
C45C C44C H44Q 113.0 . . ?
H44P C44C H44Q 110.4 . . ?
C44C C45C H45P 109.5 . . ?
C44C C45C H45Q 109.5 . . ?
H45P C45C H45Q 109.5 . . ?
C44C C45C H45R 109.5 . . ?
H45P C45C H45R 109.5 . . ?
H45Q C45C H45R 109.5 . . ?
C411 N41 C418 111.7(9) . . ?
C411 N41 H41 124.1 . . ?
C418 N41 H41 124.1 . . ?
C419 N42 C428 113.0(9) . . ?
C419 N42 H42 123.5 . . ?
C428 N42 H42 123.5 . . ?
N41 C411 C412 133.8(11) . . ?
N41 C411 C416 106.7(9) . . ?
C412 C411 C416 119.5(10) . . ?
C411 C412 C413 126.8(11) . . ?
C411 C412 H412 116.6 . . ?
C413 C412 H412 116.6 . . ?
C412 C413 C414 112.2(11) . . ?
C412 C413 H413 123.9 . . ?
C414 C413 H413 123.9 . . ?
C415 C414 C413 121.5(12) . . ?
C415 C414 H414 119.2 . . ?
C413 C414 H414 119.2 . . ?
C414 C415 C416 126.7(12) . . ?
C414 C415 H415 116.6 . . ?
C416 C415 H415 116.6 . . ?
C415 C416 C417 138.3(11) . . ?
C415 C416 C411 113.1(10) . . ?
C417 C416 C411 108.5(9) . . ?
C420 C417 C416 134.0(10) . . ?
C420 C417 C418 119.3(10) . . ?
C416 C417 C418 106.7(9) . . ?
C419 C418 N41 132.4(10) . . ?
C419 C418 C417 121.4(10) . . ?
N41 C418 C417 106.2(9) . . ?
C418 C419 N42 132.7(10) . . ?
C418 C419 C422 121.0(10) . . ?
N42 C419 C422 106.3(9) . . ?
C421 C420 C417 118.9(11) . . ?
C421 C420 H420 120.5 . . ?
C417 C420 H420 120.5 . . ?
C420 C421 C422 123.9(11) . . ?
C420 C421 H421 118.0 . . ?
C422 C421 H421 118.0 . . ?
C423 C422 C419 108.4(9) . . ?
C423 C422 C421 136.2(10) . . ?
C419 C422 C421 115.3(10) . . ?
C424 C423 C422 138.0(11) . . ?
C424 C423 C428 114.1(10) . . ?
C422 C423 C428 107.9(9) . . ?
C425 C424 C423 123.0(11) . . ?
C425 C424 H424 118.5 . . ?
C423 C424 H424 118.5 . . ?
C424 C425 C426 120.9(12) . . ?
C424 C425 H425 119.6 . . ?
C426 C425 H425 119.6 . . ?
C425 C426 C427 118.4(12) . . ?
C425 C426 H426 120.8 . . ?
C427 C426 H426 120.8 . . ?
C428 C427 C426 120.7(12) . . ?
C428 C427 H427 119.7 . . ?
C426 C427 H427 119.7 . . ?
C427 C428 N42 132.7(10) . . ?
C427 C428 C423 122.9(10) . . ?
N42 C428 C423 104.3(9) . . ?
C11Z N41Z C18Z 108.9(11) . . ?
C11Z N41Z H41Z 125.6 . . ?
C18Z N41Z H41Z 125.6 . . ?
C19Z N42Z C28Z 110.4(11) . . ?
C19Z N42Z H42Z 124.8 . . ?
C28Z N42Z H42Z 124.8 . . ?
N41Z C11Z C12Z 132.2(13) . . ?
N41Z C11Z C16Z 110.8(11) . . ?
C12Z C11Z C16Z 117.0(12) . . ?
C11Z C12Z C13Z 122.4(15) . . ?
C11Z C12Z H12Z 118.8 . . ?
C13Z C12Z H12Z 118.8 . . ?
C12Z C13Z C14Z 122.9(15) . . ?
C12Z C13Z H13Z 118.5 . . ?
C14Z C13Z H13Z 118.5 . . ?
C15Z C14Z C13Z 114.8(14) . . ?
C15Z C14Z H14Z 122.6 . . ?
C13Z C14Z H14Z 122.6 . . ?
C14Z C15Z C16Z 122.6(14) . . ?
C14Z C15Z H15Z 118.7 . . ?
C16Z C15Z H15Z 118.7 . . ?
C15Z C16Z C11Z 120.0(13) . . ?
C15Z C16Z C17Z 134.9(13) . . ?
C11Z C16Z C17Z 104.5(10) . . ?
C20Z C17Z C18Z 123.2(13) . . ?
C20Z C17Z C16Z 129.7(12) . . ?
C18Z C17Z C16Z 107.0(10) . . ?
C19Z C18Z N41Z 129.3(12) . . ?
C19Z C18Z C17Z 122.0(12) . . ?
N41Z C18Z C17Z 108.5(11) . . ?
N42Z C19Z C18Z 133.2(12) . . ?
N42Z C19Z C22Z 110.1(11) . . ?
C18Z C19Z C22Z 116.7(12) . . ?
C17Z C20Z C21Z 115.3(13) . . ?
C17Z C20Z H20Z 122.3 . . ?
C21Z C20Z H20Z 122.3 . . ?
C20Z C21Z C22Z 121.4(14) . . ?
C20Z C21Z H21Z 119.3 . . ?
C22Z C21Z H21Z 119.3 . . ?
C19Z C22Z C21Z 121.4(12) . . ?
C19Z C22Z C23Z 104.3(10) . . ?
C21Z C22Z C23Z 134.3(12) . . ?
C24Z C23Z C28Z 117.6(13) . . ?
C24Z C23Z C22Z 133.3(13) . . ?
C28Z C23Z C22Z 109.0(11) . . ?
C23Z C24Z C25Z 119.0(14) . . ?
C23Z C24Z H24Z 120.5 . . ?
C25Z C24Z H24Z 120.5 . . ?
C26Z C25Z C24Z 121.7(14) . . ?
C26Z C25Z H25Z 119.1 . . ?
C24Z C25Z H25Z 119.1 . . ?
C25Z C26Z C27Z 119.9(14) . . ?
C25Z C26Z H26Z 120.0 . . ?
C27Z C26Z H26Z 120.0 . . ?
C28Z C27Z C26Z 117.3(14) . . ?
C28Z C27Z H27Z 121.4 . . ?
C26Z C27Z H27Z 121.4 . . ?
C27Z C28Z N42Z 129.4(13) . . ?
C27Z C28Z C23Z 124.2(12) . . ?
N42Z C28Z C23Z 106.2(11) . . ?
C430 N43 C442 110.9(4) . . ?
C430 N43 C434 112.1(4) . . ?
C442 N43 C434 106.5(3) . . ?
C430 N43 C438 107.2(3) . . ?
C442 N43 C438 110.0(4) . . ?
C434 N43 C438 110.2(4) . . ?
C431 C430 N43 115.6(4) . . ?
C431 C430 H30S 108.4 . . ?
N43 C430 H30S 108.4 . . ?
C431 C430 H30T 108.4 . . ?
N43 C430 H30T 108.4 . . ?
H30S C430 H30T 107.4 . . ?
C430 C431 C432 110.0(4) . . ?
C430 C431 H31S 109.7 . . ?
C432 C431 H31S 109.7 . . ?
C430 C431 H31T 109.7 . . ?
C432 C431 H31T 109.7 . . ?
H31S C431 H31T 108.2 . . ?
C433 C432 C431 111.4(5) . . ?
C433 C432 H32S 109.3 . . ?
C431 C432 H32S 109.3 . . ?
C433 C432 H32T 109.3 . . ?
C431 C432 H32T 109.3 . . ?
H32S C432 H32T 108.0 . . ?
C432 C433 H33S 109.5 . . ?
C432 C433 H33T 109.5 . . ?
H33S C433 H33T 109.5 . . ?
C432 C433 H33U 109.5 . . ?
H33S C433 H33U 109.5 . . ?
H33T C433 H33U 109.5 . . ?
C435 C434 N43 115.6(4) . . ?
C435 C434 H34S 108.4 . . ?
N43 C434 H34S 108.4 . . ?
C435 C434 H34T 108.4 . . ?
N43 C434 H34T 108.4 . . ?
H34S C434 H34T 107.4 . . ?
C434 C435 C436 109.6(5) . . ?
C434 C435 H35S 109.8 . . ?
C436 C435 H35S 109.8 . . ?
C434 C435 H35T 109.8 . . ?
C436 C435 H35T 109.8 . . ?
H35S C435 H35T 108.2 . . ?
C437 C436 C435 123.4(8) . . ?
C437 C436 H36S 106.5 . . ?
C435 C436 H36S 106.5 . . ?
C437 C436 H36T 106.5 . . ?
C435 C436 H36T 106.5 . . ?
H36S C436 H36T 106.5 . . ?
C436 C437 H37S 109.5 . . ?
C436 C437 H37T 109.5 . . ?
H37S C437 H37T 109.5 . . ?
C436 C437 H37U 109.5 . . ?
H37S C437 H37U 109.5 . . ?
H37T C437 H37U 109.5 . . ?
H37V C37D H37W 109.5 . . ?
H37V C37D H37X 109.5 . . ?
H37W C37D H37X 109.5 . . ?
C439 C438 N43 114.9(4) . . ?
C439 C438 H38S 108.5 . . ?
N43 C438 H38S 108.5 . . ?
C439 C438 H38T 108.5 . . ?
N43 C438 H38T 108.5 . . ?
H38S C438 H38T 107.5 . . ?
C438 C439 C40D 108.7(15) . . ?
C438 C439 C440 110.7(6) . . ?
C40D C439 C440 18.3(18) . . ?
C438 C439 H39S 109.5 . . ?
C40D C439 H39S 125.4 . . ?
C440 C439 H39S 109.5 . . ?
C438 C439 H39T 109.5 . . ?
C40D C439 H39T 94.0 . . ?
C440 C439 H39T 109.5 . . ?
H39S C439 H39T 108.1 . . ?
C441 C440 C439 111.8(8) . . ?
C441 C440 H40S 109.3 . . ?
C439 C440 H40S 109.3 . . ?
C441 C440 H40T 109.3 . . ?
C439 C440 H40T 109.3 . . ?
H40S C440 H40T 107.9 . . ?
C440 C441 H41S 109.5 . . ?
C440 C441 H41T 109.5 . . ?
H41S C441 H41T 109.5 . . ?
C440 C441 H41U 109.5 . . ?
H41S C441 H41U 109.5 . . ?
H41T C441 H41U 109.5 . . ?
C41D C40D C439 126(3) . . ?
C41D C40D H40U 105.7 . . ?
C439 C40D H40U 105.7 . . ?
C41D C40D H40V 105.7 . . ?
C439 C40D H40V 105.7 . . ?
H40U C40D H40V 106.2 . . ?
C40D C41D H41V 109.5 . . ?
C40D C41D H41W 109.5 . . ?
H41V C41D H41W 109.5 . . ?
C40D C41D H41X 109.5 . . ?
H41V C41D H41X 109.5 . . ?
H41W C41D H41X 109.5 . . ?
C443 C442 N43 114.2(4) . . ?
C443 C442 H42S 108.7 . . ?
N43 C442 H42S 108.7 . . ?
C443 C442 H42T 108.7 . . ?
N43 C442 H42T 108.7 . . ?
H42S C442 H42T 107.6 . . ?
C442 C443 C444 111.3(4) . . ?
C442 C443 H43S 109.4 . . ?
C444 C443 H43S 109.4 . . ?
C442 C443 H43T 109.4 . . ?
C444 C443 H43T 109.4 . . ?
H43S C443 H43T 108.0 . . ?
C445 C444 C443 113.6(5) . . ?
C445 C444 H44S 108.8 . . ?
C443 C444 H44S 108.8 . . ?
C445 C444 H44T 108.8 . . ?
C443 C444 H44T 108.8 . . ?
H44S C444 H44T 107.7 . . ?
C444 C445 H45S 109.5 . . ?
C444 C445 H45T 109.5 . . ?
H45S C445 H45T 109.5 . . ?
C444 C445 H45U 109.5 . . ?
H45S C445 H45U 109.5 . . ?
H45T C445 H45U 109.5 . . ?
Cl2S C1S Cl1S 101.4(11) . . ?
Cl2S C1S H1S1 111.5 . . ?
Cl1S C1S H1S1 111.5 . . ?
Cl2S C1S H1S2 111.5 . . ?
Cl1S C1S H1S2 111.5 . . ?
H1S1 C1S H1S2 109.3 . . ?
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
S1 O12 1.458(5) . ?
S1 O11 1.463(5) . ?
S1 O14 1.469(5) . ?
S1 O13 1.483(5) . ?
S2 O22 1.463(4) . ?
S2 O21 1.465(4) . ?
S2 O23 1.469(4) . ?
S2 O24 1.484(4) . ?
N11 C111 1.375(7) . ?
N11 C118 1.383(7) . ?
N11 H11 0.8800 . ?
N12 C128 1.382(7) . ?
N12 C119 1.387(7) . ?
N12 H12 0.8800 . ?
C111 C112 1.359(8) . ?
C111 C116 1.434(7) . ?
C112 C113 1.383(8) . ?
C112 H112 0.9500 . ?
C113 C114 1.433(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.367(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.408(8) . ?
C115 H115 0.9500 . ?
C116 C117 1.438(8) . ?
C117 C120 1.387(8) . ?
C117 C118 1.427(7) . ?
C118 C119 1.382(7) . ?
C119 C122 1.413(7) . ?
C120 C121 1.375(8) . ?
C120 H120 0.9500 . ?
C121 C122 1.413(8) . ?
C121 H121 0.9500 . ?
C122 C123 1.439(7) . ?
C123 C124 1.394(8) . ?
C123 C128 1.427(7) . ?
C124 C125 1.377(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.396(8) . ?
C125 H125 0.9500 . ?
C126 C127 1.384(8) . ?
C126 H126 0.9500 . ?
C127 C128 1.361(8) . ?
C127 H127 0.9500 . ?
N13 C130 1.5184(18) . ?
N13 C138 1.5184(18) . ?
N13 C134 1.5186(18) . ?
N13 C142 1.5185(18) . ?
C130 C131 1.512(3) . ?
C130 H30A 0.9900 . ?
C130 H30B 0.9900 . ?
C131 C132 1.523(3) . ?
C131 H31A 0.9900 . ?
C131 H31B 0.9900 . ?
C132 C133 1.515(3) . ?
C132 H32A 0.9900 . ?
C132 H32B 0.9900 . ?
C133 H33A 0.9800 . ?
C133 H33B 0.9800 . ?
C133 H33C 0.9800 . ?
C134 C135 1.512(3) . ?
C134 H34A 0.9900 . ?
C134 H34B 0.9900 . ?
C135 C136 1.523(3) . ?
C135 H35A 0.9900 . ?
C135 H35B 0.9900 . ?
C136 C137 1.515(3) . ?
C136 H36A 0.9900 . ?
C136 H36B 0.9900 . ?
C137 H37A 0.9800 . ?
C137 H37B 0.9800 . ?
C137 H17C 0.9800 . ?
C138 C139 1.513(3) . ?
C138 H38A 0.9900 . ?
C138 H38B 0.9900 . ?
C139 C140 1.523(3) . ?
C139 H39A 0.9900 . ?
C139 H39B 0.9900 . ?
C140 C141 1.515(3) . ?
C140 H40A 0.9900 . ?
C140 H40B 0.9900 . ?
C141 H41A 0.9800 . ?
C141 H41B 0.9800 . ?
C141 H41C 0.9800 . ?
C39A C40A 1.523(3) . ?
C39A H39D 0.9900 . ?
C39A H39E 0.9900 . ?
C40A C41A 1.515(3) . ?
C40A H40D 0.9900 . ?
C40A H40E 0.9900 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C142 C143 1.513(3) . ?
C142 H42A 0.9900 . ?
C142 H42B 0.9900 . ?
C143 C144 1.523(3) . ?
C143 H43A 0.9900 . ?
C143 H43B 0.9900 . ?
C144 C145 1.515(3) . ?
C144 H44A 0.9900 . ?
C144 H44B 0.9900 . ?
C145 H45A 0.9800 . ?
C145 H45B 0.9800 . ?
C145 H45C 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
N21 C218 1.392(8) . ?
N21 C211 1.396(8) . ?
N21 H21 0.8800 . ?
N22 C219 1.394(7) . ?
N22 C228 1.395(8) . ?
N22 H22 0.8800 . ?
C211 C212 1.371(10) . ?
C211 C216 1.405(8) . ?
C212 C213 1.362(10) . ?
C212 H212 0.9500 . ?
C213 C214 1.429(10) . ?
C213 H213 0.9500 . ?
C214 C215 1.364(11) . ?
C214 H214 0.9500 . ?
C215 C216 1.409(10) . ?
C215 H215 0.9500 . ?
C216 C217 1.440(9) . ?
C217 C220 1.394(8) . ?
C217 C218 1.431(8) . ?
C218 C219 1.375(8) . ?
C219 C222 1.402(8) . ?
C220 C221 1.383(9) . ?
C220 H220 0.9500 . ?
C221 C222 1.414(8) . ?
C221 H221 0.9500 . ?
C222 C223 1.429(9) . ?
C223 C224 1.397(9) . ?
C223 C228 1.430(8) . ?
C224 C225 1.384(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.395(9) . ?
C225 H225 0.9500 . ?
C226 C227 1.375(9) . ?
C226 H226 0.9500 . ?
C227 C228 1.377(9) . ?
C227 H227 0.9500 . ?
N23 C238 1.5185(18) . ?
N23 C230 1.5185(18) . ?
N23 C242 1.5186(18) . ?
N23 C234 1.5186(18) . ?
C230 C231 1.512(3) . ?
C230 H30G 0.9900 . ?
C230 H30H 0.9900 . ?
C231 C232 1.523(3) . ?
C231 H31G 0.9900 . ?
C231 H31H 0.9900 . ?
C232 C233 1.515(3) . ?
C232 H32G 0.9900 . ?
C232 H32H 0.9900 . ?
C233 H33G 0.9800 . ?
C233 H33H 0.9800 . ?
C233 H33I 0.9800 . ?
C234 C235 1.513(3) . ?
C234 H34G 0.9900 . ?
C234 H34H 0.9900 . ?
C235 C236 1.523(3) . ?
C235 H35G 0.9900 . ?
C235 H35H 0.9900 . ?
C236 C237 1.515(3) . ?
C236 H36G 0.9900 . ?
C236 H36H 0.9900 . ?
C237 H37G 0.9800 . ?
C237 H37H 0.9800 . ?
C237 H37I 0.9800 . ?
C238 C239 1.512(3) . ?
C238 H38G 0.9900 . ?
C238 H38H 0.9900 . ?
C239 C240 1.523(3) . ?
C239 H39G 0.9900 . ?
C239 H39H 0.9900 . ?
C240 C241 1.515(3) . ?
C240 H40G 0.9900 . ?
C240 H40H 0.9900 . ?
C241 H41G 0.9800 . ?
C241 H41H 0.9800 . ?
C241 H41I 0.9800 . ?
C242 C243 1.512(3) . ?
C242 H42G 0.9900 . ?
C242 H42H 0.9900 . ?
C243 C244 1.523(3) . ?
C243 H43G 0.9900 . ?
C243 H43H 0.9900 . ?
C244 C245 1.515(3) . ?
C244 H44G 0.9900 . ?
C244 H44H 0.9900 . ?
C245 H45G 0.9800 . ?
C245 H45H 0.9800 . ?
C245 H45I 0.9800 . ?
C45B H45J 0.9800 . ?
C45B H45K 0.9800 . ?
C45B H45L 0.9800 . ?
N31 C311 1.365(12) . ?
N31 C318 1.400(12) . ?
N31 H31 0.8800 . ?
N32 C319 1.380(12) . ?
N32 C328 1.398(12) . ?
N32 H32 0.8800 . ?
C311 C312 1.366(14) . ?
C311 C316 1.417(12) . ?
C312 C313 1.366(13) . ?
C312 H312 0.9500 . ?
C313 C314 1.432(14) . ?
C313 H313 0.9500 . ?
C314 C315 1.347(15) . ?
C314 H314 0.9500 . ?
C315 C316 1.422(13) . ?
C315 H315 0.9500 . ?
C316 C317 1.433(14) . ?
C317 C320 1.389(13) . ?
C317 C318 1.434(12) . ?
C318 C319 1.354(13) . ?
C319 C322 1.410(11) . ?
C320 C321 1.397(15) . ?
C320 H320 0.9500 . ?
C321 C322 1.407(13) . ?
C321 H321 0.9500 . ?
C322 C323 1.439(13) . ?
C323 C324 1.388(13) . ?
C323 C328 1.427(12) . ?
C324 C325 1.375(15) . ?
C324 H324 0.9500 . ?
C325 C326 1.403(14) . ?
C325 H325 0.9500 . ?
C326 C327 1.390(13) . ?
C326 H326 0.9500 . ?
C327 C328 1.351(13) . ?
C327 H327 0.9500 . ?
N31Y C11Y 1.361(13) . ?
N31Y C18Y 1.411(13) . ?
N31Y H31Y 0.8800 . ?
N32Y C19Y 1.375(13) . ?
N32Y C28Y 1.412(13) . ?
N32Y H32Y 0.8800 . ?
C11Y C12Y 1.354(14) . ?
C11Y C16Y 1.423(13) . ?
C12Y C13Y 1.362(14) . ?
C12Y H12Y 0.9500 . ?
C13Y C14Y 1.438(15) . ?
C13Y H13Y 0.9500 . ?
C14Y C15Y 1.343(15) . ?
C14Y H14Y 0.9500 . ?
C15Y C16Y 1.416(14) . ?
C15Y H15Y 0.9500 . ?
C16Y C17Y 1.439(13) . ?
C17Y C20Y 1.383(14) . ?
C17Y C18Y 1.423(13) . ?
C18Y C19Y 1.361(13) . ?
C19Y C22Y 1.418(13) . ?
C20Y C21Y 1.401(14) . ?
C20Y H20Y 0.9500 . ?
C21Y C22Y 1.415(13) . ?
C21Y H21Y 0.9500 . ?
C22Y C23Y 1.433(13) . ?
C23Y C24Y 1.386(13) . ?
C23Y C28Y 1.425(13) . ?
C24Y C25Y 1.380(14) . ?
C24Y H24Y 0.9500 . ?
C25Y C26Y 1.398(14) . ?
C25Y H25Y 0.9500 . ?
C26Y C27Y 1.391(14) . ?
C26Y H26Y 0.9500 . ?
C27Y C28Y 1.359(13) . ?
C27Y H27Y 0.9500 . ?
N33 C330 1.5183(18) . ?
N33 C338 1.5184(18) . ?
N33 C342 1.5184(18) . ?
N33 C334 1.5186(18) . ?
C330 C331 1.512(3) . ?
C330 H30M 0.9900 . ?
C330 H30N 0.9900 . ?
C331 C332 1.523(3) . ?
C331 H31M 0.9900 . ?
C331 H31N 0.9900 . ?
C332 C333 1.515(3) . ?
C332 H32M 0.9900 . ?
C332 H32N 0.9900 . ?
C333 H33M 0.9800 . ?
C333 H33N 0.9800 . ?
C333 H33O 0.9800 . ?
C334 C335 1.513(3) . ?
C334 H34M 0.9900 . ?
C334 H34N 0.9900 . ?
C335 C336 1.523(3) . ?
C335 H35M 0.9900 . ?
C335 H35N 0.9900 . ?
C336 C337 1.515(3) . ?
C336 H36M 0.9900 . ?
C336 H36N 0.9900 . ?
C337 H37M 0.9800 . ?
C337 H37N 0.9800 . ?
C337 H37O 0.9800 . ?
C36C C37C 1.515(3) . ?
C36C H36P 0.9900 . ?
C36C H36Q 0.9900 . ?
C37C H37P 0.9800 . ?
C37C H37Q 0.9800 . ?
C37C H37R 0.9800 . ?
C338 C339 1.512(3) . ?
C338 H38M 0.9900 . ?
C338 H38N 0.9900 . ?
C339 C340 1.523(3) . ?
C339 H39M 0.9900 . ?
C339 H39N 0.9900 . ?
C340 C341 1.515(3) . ?
C340 H40M 0.9900 . ?
C340 H40N 0.9900 . ?
C341 H41M 0.9800 . ?
C341 H41N 0.9800 . ?
C341 H41O 0.9800 . ?
C40C C41C 1.515(3) . ?
C40C H40P 0.9900 . ?
C40C H40Q 0.9900 . ?
C41C H41P 0.9800 . ?
C41C H41Q 0.9800 . ?
C41C H41R 0.9800 . ?
C342 C343 1.512(3) . ?
C342 H42M 0.9900 . ?
C342 H42N 0.9900 . ?
C343 C344 1.523(3) . ?
C343 H43M 0.9900 . ?
C343 H43N 0.9900 . ?
C344 C345 1.515(3) . ?
C344 H44M 0.9900 . ?
C344 H44N 0.9900 . ?
C345 H45M 0.9800 . ?
C345 H45N 0.9800 . ?
C345 H45O 0.9800 . ?
C44C C45C 1.515(3) . ?
C44C H44P 0.9900 . ?
C44C H44Q 0.9900 . ?
C45C H45P 0.9800 . ?
C45C H45Q 0.9800 . ?
C45C H45R 0.9800 . ?
N41 C411 1.329(11) . ?
N41 C418 1.427(11) . ?
N41 H41 0.8800 . ?
N42 C419 1.353(11) . ?
N42 C428 1.425(11) . ?
N42 H42 0.8800 . ?
C411 C412 1.346(12) . ?
C411 C416 1.456(12) . ?
C412 C413 1.388(12) . ?
C412 H412 0.9500 . ?
C413 C414 1.451(13) . ?
C413 H413 0.9500 . ?
C414 C415 1.307(13) . ?
C414 H414 0.9500 . ?
C415 C416 1.387(12) . ?
C415 H415 0.9500 . ?
C416 C417 1.407(12) . ?
C417 C420 1.396(12) . ?
C417 C418 1.435(12) . ?
C418 C419 1.336(11) . ?
C419 C422 1.435(11) . ?
C420 C421 1.340(12) . ?
C420 H420 0.9500 . ?
C421 C422 1.447(12) . ?
C421 H421 0.9500 . ?
C422 C423 1.419(11) . ?
C423 C424 1.388(12) . ?
C423 C428 1.442(12) . ?
C424 C425 1.356(12) . ?
C424 H424 0.9500 . ?
C425 C426 1.383(12) . ?
C425 H425 0.9500 . ?
C426 C427 1.383(12) . ?
C426 H426 0.9500 . ?
C427 C428 1.333(12) . ?
C427 H427 0.9500 . ?
N41Z C11Z 1.352(13) . ?
N41Z C18Z 1.400(13) . ?
N41Z H41Z 0.8800 . ?
N42Z C19Z 1.369(13) . ?
N42Z C28Z 1.400(13) . ?
N42Z H42Z 0.8800 . ?
C11Z C12Z 1.361(13) . ?
C11Z C16Z 1.439(13) . ?
C12Z C13Z 1.366(14) . ?
C12Z H12Z 0.9500 . ?
C13Z C14Z 1.431(14) . ?
C13Z H13Z 0.9500 . ?
C14Z C15Z 1.390(15) . ?
C14Z H14Z 0.9500 . ?
C15Z C16Z 1.402(13) . ?
C15Z H15Z 0.9500 . ?
C16Z C17Z 1.461(13) . ?
C17Z C20Z 1.387(13) . ?
C17Z C18Z 1.422(13) . ?
C18Z C19Z 1.373(12) . ?
C19Z C22Z 1.417(13) . ?
C20Z C21Z 1.427(14) . ?
C20Z H20Z 0.9500 . ?
C21Z C22Z 1.429(13) . ?
C21Z H21Z 0.9500 . ?
C22Z C23Z 1.463(13) . ?
C23Z C24Z 1.379(13) . ?
C23Z C28Z 1.416(13) . ?
C24Z C25Z 1.417(14) . ?
C24Z H24Z 0.9500 . ?
C25Z C26Z 1.390(14) . ?
C25Z H25Z 0.9500 . ?
C26Z C27Z 1.395(14) . ?
C26Z H26Z 0.9500 . ?
C27Z C28Z 1.380(13) . ?
C27Z H27Z 0.9500 . ?
N43 C430 1.5184(18) . ?
N43 C442 1.5184(18) . ?
N43 C434 1.5184(18) . ?
N43 C438 1.5185(18) . ?
C430 C431 1.512(3) . ?
C430 H30S 0.9900 . ?
C430 H30T 0.9900 . ?
C431 C432 1.523(3) . ?
C431 H31S 0.9900 . ?
C431 H31T 0.9900 . ?
C432 C433 1.515(3) . ?
C432 H32S 0.9900 . ?
C432 H32T 0.9900 . ?
C433 H33S 0.9800 . ?
C433 H33T 0.9800 . ?
C433 H33U 0.9800 . ?
C434 C435 1.512(3) . ?
C434 H34S 0.9900 . ?
C434 H34T 0.9900 . ?
C435 C436 1.523(3) . ?
C435 H35S 0.9900 . ?
C435 H35T 0.9900 . ?
C436 C437 1.515(3) . ?
C436 H36S 0.9900 . ?
C436 H36T 0.9900 . ?
C437 H37S 0.9800 . ?
C437 H37T 0.9800 . ?
C437 H37U 0.9800 . ?
C37D H37V 0.9800 . ?
C37D H37W 0.9800 . ?
C37D H37X 0.9800 . ?
C438 C439 1.512(3) . ?
C438 H38S 0.9900 . ?
C438 H38T 0.9900 . ?
C439 C40D 1.523(3) . ?
C439 C440 1.523(3) . ?
C439 H39S 0.9900 . ?
C439 H39T 0.9900 . ?
C440 C441 1.515(3) . ?
C440 H40S 0.9900 . ?
C440 H40T 0.9900 . ?
C441 H41S 0.9800 . ?
C441 H41T 0.9800 . ?
C441 H41U 0.9800 . ?
C40D C41D 1.515(3) . ?
C40D H40U 0.9900 . ?
C40D H40V 0.9900 . ?
C41D H41V 0.9800 . ?
C41D H41W 0.9800 . ?
C41D H41X 0.9800 . ?
C442 C443 1.512(3) . ?
C442 H42S 0.9900 . ?
C442 H42T 0.9900 . ?
C443 C444 1.523(3) . ?
C443 H43S 0.9900 . ?
C443 H43T 0.9900 . ?
C444 C445 1.515(3) . ?
C444 H44S 0.9900 . ?
C444 H44T 0.9900 . ?
C445 H45S 0.9800 . ?
C445 H45T 0.9800 . ?
C445 H45U 0.9800 . ?
C1S Cl2S 1.788(14) . ?
C1S Cl1S 1.789(14) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 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
N11 H11 O21 0.88 2.14 2.906(6) 145.9 .
N12 H12 O23 0.88 1.91 2.746(6) 158.9 .
N21 H21 O22 0.88 1.95 2.719(7) 144.7 1_465
N22 H22 O24 0.88 1.84 2.721(6) 175.4 1_465
N31 H31 O11 0.88 1.92 2.711(11) 149.3 .
N32 H32 O12 0.88 1.86 2.737(11) 175.7 .
N41 H41 O13 0.88 2.10 2.892(11) 149.5 .
N42 H42 O14 0.88 1.83 2.695(11) 166.3 .
N31Y H31Y O11 0.88 2.06 2.853(18) 150.0 .
N32Y H32Y O12 0.88 1.92 2.774(16) 163.7 .
N41Z H41Z O13 0.88 2.27 3.042(15) 146.7 .
N42Z H42Z O14 0.88 2.00 2.825(15) 154.8 .
