# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1454811'
loop_
_audit_author_name
_audit_author_address
'Ray Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2022-07-16 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '8(C12 H24 N6), C H Cl3'
_chemical_formula_sum            'C97 H193 Cl3 N48'
_chemical_formula_weight         2138.33

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   22.1441(7)
_cell_length_b                   22.1441(7)
_cell_length_c                   96.226(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     40864(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      2.235
_cell_measurement_theta_max      23.072

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_F_000             13944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            161522
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -115
_diffrn_reflns_limit_l_max       115
_diffrn_reflns_theta_min         2.166
_diffrn_reflns_theta_max         25.263
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8242
_reflns_number_gt                5226
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+219.2316P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8242
_refine_ls_number_parameters     507
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2070
_refine_ls_wR_factor_gt          0.1770
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.49024(13) 0.39145(14) 0.40252(3) 0.0213(6) Uani 1 1 d . . . . .
N2A N 0.38630(13) 0.39859(14) 0.40016(3) 0.0224(6) Uani 1 1 d . . . . .
N3A N 0.46188(13) 0.42151(14) 0.38059(3) 0.0224(6) Uani 1 1 d . . . . .
N4A N 0.56315(14) 0.41798(15) 0.38400(3) 0.0235(6) Uani 1 1 d . . . . .
H4A H 0.5877(17) 0.4118(17) 0.3900(3) 0.019(9) Uiso 1 1 d . . . . .
N5A N 0.41583(15) 0.36889(15) 0.42086(3) 0.0241(6) Uani 1 1 d . . . . .
H5A H 0.3795(19) 0.3683(18) 0.4240(3) 0.028(10) Uiso 1 1 d . . . . .
N6A N 0.36193(14) 0.42543(15) 0.37843(3) 0.0254(7) Uani 1 1 d . . . . .
H6A H 0.3756(19) 0.4380(19) 0.3699(4) 0.036(11) Uiso 1 1 d . . . . .
C1A C 0.50326(16) 0.41056(16) 0.38905(3) 0.0197(7) Uani 1 1 d . . . . .
C2A C 0.43180(16) 0.38710(16) 0.40751(3) 0.0199(7) Uani 1 1 d . . . . .
C3A C 0.40409(16) 0.41477(16) 0.38688(3) 0.0205(7) Uani 1 1 d . . . . .
C4A C 0.59208(17) 0.44717(17) 0.37031(3) 0.0237(7) Uani 1 1 d . . . . .
H4AA H 0.553540 0.426699 0.363319 0.028 Uiso 1 1 calc R U . . .
C5A C 0.62411(19) 0.52600(18) 0.37022(4) 0.0325(8) Uani 1 1 d . . . . .
H5AA H 0.588726 0.538041 0.372904 0.049 Uiso 1 1 calc R U . . .
H5AB H 0.641270 0.543890 0.360869 0.049 Uiso 1 1 calc R U . . .
H5AC H 0.662960 0.546885 0.376827 0.049 Uiso 1 1 calc R U . . .
C6A C 0.64528(19) 0.42560(19) 0.36659(4) 0.0333(9) Uani 1 1 d . . . . .
H6AA H 0.622499 0.374605 0.366403 0.050 Uiso 1 1 calc R U . . .
H6AB H 0.682614 0.444032 0.373542 0.050 Uiso 1 1 calc R U . . .
H6AC H 0.665056 0.444252 0.357416 0.050 Uiso 1 1 calc R U . . .
C7A C 0.45876(17) 0.35504(17) 0.43035(3) 0.0243(7) Uani 1 1 d . . . . .
H7AA H 0.478498 0.329956 0.425075 0.029 Uiso 1 1 calc R U . . .
C8A C 0.51901(18) 0.42225(19) 0.43595(4) 0.0336(9) Uani 1 1 d . . . . .
H8AA H 0.545594 0.452565 0.428189 0.050 Uiso 1 1 calc R U . . .
H8AB H 0.549506 0.411614 0.441549 0.050 Uiso 1 1 calc R U . . .
H8AC H 0.500856 0.445999 0.441749 0.050 Uiso 1 1 calc R U . . .
C9A C 0.41340(18) 0.30773(18) 0.44189(3) 0.0307(8) Uani 1 1 d . . . . .
H9AA H 0.374493 0.265518 0.437870 0.046 Uiso 1 1 calc R U . . .
H9AB H 0.395135 0.332134 0.447453 0.046 Uiso 1 1 calc R U . . .
H9AC H 0.441166 0.294892 0.447830 0.046 Uiso 1 1 calc R U . . .
C10A C 0.29779(18) 0.42347(19) 0.38272(4) 0.0325(9) Uani 1 1 d . . . . .
H10A H 0.271107 0.382138 0.388903 0.039 Uiso 1 1 calc R U . . .
C11A C 0.3128(2) 0.4889(2) 0.39075(4) 0.0515(11) Uani 1 1 d . . . . .
H11A H 0.341345 0.493764 0.398922 0.077 Uiso 1 1 calc R U . . .
H11B H 0.268795 0.485200 0.393738 0.077 Uiso 1 1 calc R U . . .
H11C H 0.338057 0.529855 0.384753 0.077 Uiso 1 1 calc R U . . .
C12A C 0.2547(2) 0.4138(2) 0.36981(4) 0.0472(11) Uani 1 1 d . . . . .
H12A H 0.244389 0.370288 0.365164 0.071 Uiso 1 1 calc R U . . .
H12B H 0.280905 0.453112 0.363472 0.071 Uiso 1 1 calc R U . . .
H12C H 0.210973 0.411794 0.372428 0.071 Uiso 1 1 calc R U . . .
N1B N 0.40750(14) 0.45124(14) 0.34827(3) 0.0242(6) Uani 1 1 d . . . . .
N2B N 0.36865(14) 0.46834(13) 0.32618(3) 0.0228(6) Uani 1 1 d . . . . .
N3B N 0.37340(15) 0.36417(14) 0.33062(3) 0.0289(7) Uani 1 1 d . . . . .
N4B N 0.41094(17) 0.35132(16) 0.35205(3) 0.0309(7) Uani 1 1 d . . . . .
H4B H 0.427(2) 0.368(2) 0.3598(4) 0.040(12) Uiso 1 1 d . . . . .
N5B N 0.40640(14) 0.55216(14) 0.34307(3) 0.0241(6) Uani 1 1 d . . . . .
H5B H 0.397(2) 0.576(2) 0.3370(4) 0.042(11) Uiso 1 1 d . . . . .
N6B N 0.33488(17) 0.38090(16) 0.30985(3) 0.0313(7) Uani 1 1 d . . . . .
H6B H 0.332(2) 0.342(2) 0.3076(4) 0.040(12) Uiso 1 1 d . . . . .
C1B C 0.39648(17) 0.38943(17) 0.34323(3) 0.0239(7) Uani 1 1 d . . . . .
C2B C 0.39447(16) 0.48882(16) 0.33917(3) 0.0215(7) Uani 1 1 d . . . . .
C3B C 0.35970(17) 0.40599(17) 0.32265(3) 0.0247(7) Uani 1 1 d . . . . .
C4B C 0.4038(2) 0.28418(19) 0.34864(4) 0.0328(9) Uani 1 1 d . . . . .
H4BA H 0.358842 0.255683 0.343568 0.039 Uiso 1 1 calc R U . . .
C5B C 0.4630(2) 0.2922(2) 0.33946(4) 0.0498(11) Uani 1 1 d . . . . .
H5BA H 0.465771 0.319281 0.331179 0.075 Uiso 1 1 calc R U . . .
H5BB H 0.454413 0.246075 0.336654 0.075 Uiso 1 1 calc R U . . .
H5BC H 0.506956 0.316575 0.344613 0.075 Uiso 1 1 calc R U . . .
C6B C 0.4012(2) 0.2475(2) 0.36214(4) 0.0457(10) Uani 1 1 d . . . . .
H6BA H 0.362268 0.242512 0.367826 0.069 Uiso 1 1 calc R U . . .
H6BB H 0.445022 0.274954 0.367224 0.069 Uiso 1 1 calc R U . . .
H6BC H 0.394649 0.201199 0.360091 0.069 Uiso 1 1 calc R U . . .
C7B C 0.44049(17) 0.58609(17) 0.35606(3) 0.0255(8) Uani 1 1 d . . . . .
H7BA H 0.418801 0.551198 0.363724 0.031 Uiso 1 1 calc R U . . .
C8B C 0.51838(18) 0.6109(2) 0.35584(4) 0.0353(9) Uani 1 1 d . . . . .
H8BA H 0.525264 0.571546 0.353631 0.053 Uiso 1 1 calc R U . . .
H8BB H 0.538593 0.629817 0.364967 0.053 Uiso 1 1 calc R U . . .
H8BC H 0.541291 0.647254 0.348762 0.053 Uiso 1 1 calc R U . . .
C9B C 0.42610(19) 0.64519(18) 0.35887(4) 0.0329(8) Uani 1 1 d . . . . .
H9BA H 0.375628 0.626700 0.359224 0.049 Uiso 1 1 calc R U . . .
H9BB H 0.446381 0.679835 0.351410 0.049 Uiso 1 1 calc R U . . .
H9BC H 0.446999 0.667186 0.367771 0.049 Uiso 1 1 calc R U . . .
C10B C 0.33062(18) 0.42086(18) 0.29831(3) 0.0259(8) Uani 1 1 d . . . . .
H10B H 0.301809 0.441931 0.301209 0.031 Uiso 1 1 calc R U . . .
C11B C 0.4016(2) 0.4785(2) 0.29384(4) 0.0506(11) Uani 1 1 d . . . . .
H11D H 0.424783 0.509731 0.301708 0.076 Uiso 1 1 calc R U . . .
H11E H 0.396276 0.504938 0.286230 0.076 Uiso 1 1 calc R U . . .
H11F H 0.429717 0.458317 0.290669 0.076 Uiso 1 1 calc R U . . .
C12B C 0.2941(2) 0.3707(2) 0.28637(4) 0.0398(10) Uani 1 1 d . . . . .
H12D H 0.247153 0.335261 0.289277 0.060 Uiso 1 1 calc R U . . .
H12E H 0.320791 0.348041 0.283745 0.060 Uiso 1 1 calc R U . . .
H12F H 0.290966 0.396491 0.278393 0.060 Uiso 1 1 calc R U . . .
N1C N 0.37292(13) 0.63441(13) 0.32244(2) 0.0189(6) Uani 1 1 d . . . . .
N2C N 0.27217(14) 0.52915(14) 0.32246(3) 0.0208(6) Uani 1 1 d . . . . .
H2C H 0.2979(17) 0.5119(17) 0.3224(3) 0.019(9) Uiso 1 1 d . . . . .
C1C C 0.30250(16) 0.59884(16) 0.32239(3) 0.0178(7) Uani 1 1 d . . . . .
C2C C 0.19731(16) 0.48157(16) 0.32248(3) 0.0215(7) Uani 1 1 d . . . . .
H2CA H 0.175316 0.501328 0.328704 0.026 Uiso 1 1 calc R U . . .
C3C C 0.18274(18) 0.41246(17) 0.32844(4) 0.0316(8) Uani 1 1 d . . . . .
H3CA H 0.202262 0.419584 0.337833 0.047 Uiso 1 1 calc R U . . .
H3CB H 0.204244 0.392375 0.322526 0.047 Uiso 1 1 calc R U . . .
H3CC H 0.132253 0.380575 0.328829 0.047 Uiso 1 1 calc R U . . .
C4C C 0.16599(19) 0.47275(19) 0.30805(4) 0.0355(9) Uani 1 1 d . . . . .
H4CA H 0.176940 0.518434 0.304396 0.053 Uiso 1 1 calc R U . . .
H4CB H 0.115278 0.442423 0.308577 0.053 Uiso 1 1 calc R U . . .
H4CC H 0.185561 0.451705 0.301870 0.053 Uiso 1 1 calc R U . . .
N1D N 0.62290(13) 0.26172(13) 0.40433(3) 0.0205(6) Uani 1 1 d . . . . .
N2D N 0.53015(14) 0.28133(14) 0.40444(3) 0.0229(6) Uani 1 1 d . . . . .
H2D H 0.5186(17) 0.3126(18) 0.4052(3) 0.023(9) Uiso 1 1 d . . . . .
C1D C 0.59939(16) 0.30670(16) 0.40439(3) 0.0195(7) Uani 1 1 d . . . . .
C2D C 0.47778(17) 0.20787(17) 0.40552(3) 0.0259(8) Uani 1 1 d . . . . .
H2DA H 0.490733 0.180905 0.399026 0.031 Uiso 1 1 calc R U . . .
C3D C 0.4733(2) 0.1800(2) 0.42016(4) 0.0417(10) Uani 1 1 d . . . . .
H3DA H 0.519127 0.187804 0.422979 0.063 Uiso 1 1 calc R U . . .
H3DB H 0.439381 0.129987 0.420343 0.063 Uiso 1 1 calc R U . . .
H3DC H 0.458366 0.204425 0.426580 0.063 Uiso 1 1 calc R U . . .
C4D C 0.40815(18) 0.1990(2) 0.40094(4) 0.0346(9) Uani 1 1 d . . . . .
H4DA H 0.412213 0.216527 0.391437 0.052 Uiso 1 1 calc R U . . .
H4DB H 0.394754 0.225186 0.407200 0.052 Uiso 1 1 calc R U . . .
H4DC H 0.372559 0.149438 0.401227 0.052 Uiso 1 1 calc R U . . .
C1SA C 0.666667 0.333333 0.45400(13) 0.077(4) Uani 0.592(5) 3 d DS TU P A 1
H1SA H 0.666667 0.333333 0.464393 0.092 Uiso 0.592(5) 3 calc R U P A 1
Cl1A Cl 0.58597(12) 0.27172(12) 0.45305(3) 0.0704(10) Uani 0.592(5) 1 d D U P A
1
C1SB C 0.666667 0.333333 0.44666(16) 0.103(6) Uani 0.408(5) 3 d DS TU P A 2
H1SB H 0.666667 0.333333 0.457056 0.124 Uiso 0.408(5) 3 calc R U P A 2
Cl1B Cl 0.58492(15) 0.2899(2) 0.44088(6) 0.133(2) Uani 0.408(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1A C2A 1.338(4) . ?
N1A C1A 1.350(4) . ?
N2A C3A 1.333(4) . ?
N2A C2A 1.355(4) . ?
N3A C1A 1.335(4) . ?
N3A C3A 1.355(4) . ?
N4A C1A 1.343(4) . ?
N4A C4A 1.466(4) . ?
N4A H4A 0.85(3) . ?
N5A C2A 1.340(4) . ?
N5A C7A 1.457(4) . ?
N5A H5A 0.85(4) . ?
N6A C3A 1.345(4) . ?
N6A C10A 1.459(4) . ?
N6A H6A 0.87(4) . ?
C4A C6A 1.519(5) . ?
C4A C5A 1.521(5) . ?
C4A H4AA 1.0000 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A C9A 1.513(4) . ?
C7A C8A 1.517(5) . ?
C7A H7AA 1.0000 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C12A 1.515(5) . ?
C10A C11A 1.525(5) . ?
C10A H10A 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
N1B C2B 1.335(4) . ?
N1B C1B 1.354(4) . ?
N2B C3B 1.337(4) . ?
N2B C2B 1.355(4) . ?
N3B C1B 1.327(4) . ?
N3B C3B 1.348(4) . ?
N4B C1B 1.344(4) . ?
N4B C4B 1.452(4) . ?
N4B H4B 0.83(4) . ?
N5B C2B 1.344(4) . ?
N5B C7B 1.459(4) . ?
N5B H5B 0.89(4) . ?
N6B C3B 1.350(4) . ?
N6B C10B 1.452(4) . ?
N6B H6B 0.85(4) . ?
C4B C5B 1.514(5) . ?
C4B C6B 1.519(5) . ?
C4B H4BA 1.0000 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B C9B 1.518(5) . ?
C7B C8B 1.526(5) . ?
C7B H7BA 1.0000 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B C11B 1.509(5) . ?
C10B C12B 1.519(5) . ?
C10B H10B 1.0000 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
N1C C1C 1.336(4) 2_665 ?
N1C C1C 1.350(4) . ?
N2C C1C 1.340(4) . ?
N2C C2C 1.453(4) . ?
N2C H2C 0.83(3) . ?
C2C C3C 1.510(4) . ?
C2C C4C 1.521(4) . ?
C2C H2CA 1.0000 . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
N1D C1D 1.335(4) . ?
N1D C1D 1.353(4) 2_655 ?
N2D C1D 1.343(4) . ?
N2D C2D 1.454(4) . ?
N2D H2D 0.85(4) . ?
C2D C4D 1.519(5) . ?
C2D C3D 1.521(5) . ?
C2D H2DA 1.0000 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C1SA Cl1A 1.620(2) 2_655 ?
C1SA Cl1A 1.620(2) . ?
C1SA Cl1A 1.620(2) 3_665 ?
C1SA H1SA 1.0000 . ?
C1SB Cl1B 1.664(5) 2_655 ?
C1SB Cl1B 1.664(5) . ?
C1SB Cl1B 1.664(5) 3_665 ?
C1SB H1SB 1.0000 . ?

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
C2A N1A C1A 114.5(3) . . ?
C3A N2A C2A 113.8(3) . . ?
C1A N3A C3A 113.8(3) . . ?
C1A N4A C4A 124.5(3) . . ?
C1A N4A H4A 114(2) . . ?
C4A N4A H4A 121(2) . . ?
C2A N5A C7A 124.2(3) . . ?
C2A N5A H5A 116(2) . . ?
C7A N5A H5A 119(2) . . ?
C3A N6A C10A 125.1(3) . . ?
C3A N6A H6A 118(2) . . ?
C10A N6A H6A 117(2) . . ?
N3A C1A N4A 118.9(3) . . ?
N3A C1A N1A 125.7(3) . . ?
N4A C1A N1A 115.4(3) . . ?
N1A C2A N5A 117.8(3) . . ?
N1A C2A N2A 125.6(3) . . ?
N5A C2A N2A 116.6(3) . . ?
N2A C3A N6A 119.3(3) . . ?
N2A C3A N3A 126.4(3) . . ?
N6A C3A N3A 114.3(3) . . ?
N4A C4A C6A 108.1(3) . . ?
N4A C4A C5A 111.2(3) . . ?
C6A C4A C5A 111.7(3) . . ?
N4A C4A H4AA 108.6 . . ?
C6A C4A H4AA 108.6 . . ?
C5A C4A H4AA 108.6 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N5A C7A C9A 109.2(3) . . ?
N5A C7A C8A 111.3(3) . . ?
C9A C7A C8A 111.8(3) . . ?
N5A C7A H7AA 108.1 . . ?
C9A C7A H7AA 108.1 . . ?
C8A C7A H7AA 108.1 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N6A C10A C12A 107.9(3) . . ?
N6A C10A C11A 111.6(3) . . ?
C12A C10A C11A 111.9(3) . . ?
N6A C10A H10A 108.5 . . ?
C12A C10A H10A 108.5 . . ?
C11A C10A H10A 108.5 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C2B N1B C1B 114.2(3) . . ?
C3B N2B C2B 113.6(3) . . ?
C1B N3B C3B 113.7(3) . . ?
C1B N4B C4B 124.2(3) . . ?
C1B N4B H4B 118(3) . . ?
C4B N4B H4B 118(3) . . ?
C2B N5B C7B 123.9(3) . . ?
C2B N5B H5B 118(2) . . ?
C7B N5B H5B 118(2) . . ?
C3B N6B C10B 125.7(3) . . ?
C3B N6B H6B 117(3) . . ?
C10B N6B H6B 115(3) . . ?
N3B C1B N4B 118.4(3) . . ?
N3B C1B N1B 126.2(3) . . ?
N4B C1B N1B 115.4(3) . . ?
N1B C2B N5B 118.4(3) . . ?
N1B C2B N2B 125.7(3) . . ?
N5B C2B N2B 115.9(3) . . ?
N2B C3B N3B 126.7(3) . . ?
N2B C3B N6B 118.4(3) . . ?
N3B C3B N6B 114.9(3) . . ?
N4B C4B C5B 111.5(3) . . ?
N4B C4B C6B 108.1(3) . . ?
C5B C4B C6B 111.2(3) . . ?
N4B C4B H4BA 108.7 . . ?
C5B C4B H4BA 108.7 . . ?
C6B C4B H4BA 108.7 . . ?
C4B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C4B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C4B C6B H6BA 109.5 . . ?
C4B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C4B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N5B C7B C9B 108.6(3) . . ?
N5B C7B C8B 111.9(3) . . ?
C9B C7B C8B 112.3(3) . . ?
N5B C7B H7BA 108.0 . . ?
C9B C7B H7BA 108.0 . . ?
C8B C7B H7BA 108.0 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N6B C10B C11B 112.1(3) . . ?
N6B C10B C12B 107.8(3) . . ?
C11B C10B C12B 110.5(3) . . ?
N6B C10B H10B 108.8 . . ?
C11B C10B H10B 108.8 . . ?
C12B C10B H10B 108.8 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C1C N1C C1C 114.3(3) 2_665 . ?
C1C N2C C2C 124.6(3) . . ?
C1C N2C H2C 118(2) . . ?
C2C N2C H2C 118(2) . . ?
N1C C1C N2C 118.2(3) 3_565 . ?
N1C C1C N1C 125.7(3) 3_565 . ?
N2C C1C N1C 116.1(3) . . ?
N2C C2C C3C 108.9(3) . . ?
N2C C2C C4C 111.9(3) . . ?
C3C C2C C4C 111.3(3) . . ?
N2C C2C H2CA 108.2 . . ?
C3C C2C H2CA 108.2 . . ?
C4C C2C H2CA 108.2 . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C2C C4C H4CA 109.5 . . ?
C2C C4C H4CB 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
C2C C4C H4CC 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C1D N1D C1D 113.7(3) . 2_655 ?
C1D N2D C2D 125.0(3) . . ?
C1D N2D H2D 114(2) . . ?
C2D N2D H2D 120(2) . . ?
N1D C1D N2D 118.5(3) . . ?
N1D C1D N1D 126.3(3) . 3_665 ?
N2D C1D N1D 115.2(3) . 3_665 ?
N2D C2D C4D 108.3(3) . . ?
N2D C2D C3D 111.9(3) . . ?
C4D C2D C3D 111.1(3) . . ?
N2D C2D H2DA 108.5 . . ?
C4D C2D H2DA 108.5 . . ?
C3D C2D H2DA 108.5 . . ?
C2D C3D H3DA 109.5 . . ?
C2D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
C2D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C2D C4D H4DA 109.5 . . ?
C2D C4D H4DB 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
C2D C4D H4DC 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
Cl1A C1SA Cl1A 119.69(10) 2_655 . ?
Cl1A C1SA Cl1A 119.69(10) 2_655 3_665 ?
Cl1A C1SA Cl1A 119.69(10) . 3_665 ?
Cl1A C1SA H1SA 93.2 2_655 . ?
Cl1A C1SA H1SA 93.2 . . ?
Cl1A C1SA H1SA 93.2 3_665 . ?
Cl1B C1SB Cl1B 109.4(5) 2_655 . ?
Cl1B C1SB Cl1B 109.4(5) 2_655 3_665 ?
Cl1B C1SB Cl1B 109.4(5) . 3_665 ?
Cl1B C1SB H1SB 109.5 2_655 . ?
Cl1B C1SB H1SB 109.5 . . ?
Cl1B C1SB H1SB 109.5 3_665 . ?

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
C3A N3A C1A N4A -178.0(3) . . . . ?
C3A N3A C1A N1A 2.8(4) . . . . ?
C4A N4A C1A N3A 9.3(5) . . . . ?
C4A N4A C1A N1A -171.5(3) . . . . ?
C2A N1A C1A N3A -3.4(5) . . . . ?
C2A N1A C1A N4A 177.4(3) . . . . ?
C1A N1A C2A N5A -179.5(3) . . . . ?
C1A N1A C2A N2A 1.5(5) . . . . ?
C7A N5A C2A N1A 1.4(5) . . . . ?
C7A N5A C2A N2A -179.5(3) . . . . ?
C3A N2A C2A N1A 0.6(5) . . . . ?
C3A N2A C2A N5A -178.4(3) . . . . ?
C2A N2A C3A N6A 178.2(3) . . . . ?
C2A N2A C3A N3A -1.3(5) . . . . ?
C10A N6A C3A N2A 2.6(5) . . . . ?
C10A N6A C3A N3A -177.9(3) . . . . ?
C1A N3A C3A N2A -0.3(5) . . . . ?
C1A N3A C3A N6A -179.7(3) . . . . ?
C1A N4A C4A C6A -161.9(3) . . . . ?
C1A N4A C4A C5A 75.1(4) . . . . ?
C2A N5A C7A C9A -155.7(3) . . . . ?
C2A N5A C7A C8A 80.4(4) . . . . ?
C3A N6A C10A C12A -161.3(3) . . . . ?
C3A N6A C10A C11A 75.4(4) . . . . ?
C3B N3B C1B N4B 179.3(3) . . . . ?
C3B N3B C1B N1B -1.0(5) . . . . ?
C4B N4B C1B N3B 0.8(5) . . . . ?
C4B N4B C1B N1B -179.0(3) . . . . ?
C2B N1B C1B N3B -1.4(5) . . . . ?
C2B N1B C1B N4B 178.3(3) . . . . ?
C1B N1B C2B N5B -177.6(3) . . . . ?
C1B N1B C2B N2B 3.7(5) . . . . ?
C7B N5B C2B N1B 7.5(5) . . . . ?
C7B N5B C2B N2B -173.6(3) . . . . ?
C3B N2B C2B N1B -3.2(5) . . . . ?
C3B N2B C2B N5B 178.1(3) . . . . ?
C2B N2B C3B N3B 0.3(5) . . . . ?
C2B N2B C3B N6B -179.3(3) . . . . ?
C1B N3B C3B N2B 1.6(5) . . . . ?
C1B N3B C3B N6B -178.8(3) . . . . ?
C10B N6B C3B N2B 14.1(5) . . . . ?
C10B N6B C3B N3B -165.5(3) . . . . ?
C1B N4B C4B C5B 76.1(4) . . . . ?
C1B N4B C4B C6B -161.4(3) . . . . ?
C2B N5B C7B C9B -163.6(3) . . . . ?
C2B N5B C7B C8B 71.9(4) . . . . ?
C3B N6B C10B C11B 62.7(5) . . . . ?
C3B N6B C10B C12B -175.4(3) . . . . ?
C2C N2C C1C N1C 0.5(4) . . . 3_565 ?
C2C N2C C1C N1C 179.7(3) . . . . ?
C1C N1C C1C N1C -0.7(5) 2_665 . . 3_565 ?
C1C N1C C1C N2C -179.5(3) 2_665 . . . ?
C1C N2C C2C C3C -156.7(3) . . . . ?
C1C N2C C2C C4C 79.8(4) . . . . ?
C1D N1D C1D N2D -179.5(3) 2_655 . . . ?
C1D N1D C1D N1D 1.0(6) 2_655 . . 3_665 ?
C2D N2D C1D N1D 5.0(5) . . . . ?
C2D N2D C1D N1D -175.4(3) . . . 3_665 ?
C1D N2D C2D C4D -163.4(3) . . . . ?
C1D N2D C2D C3D 73.9(4) . . . . ?

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
_geom_hbond_publ_flag
N4A H4A N1D 0.85(3) 2.15(3) 2.995(4) 170(3) 3_665 yes
N5A H5A N2A 0.85(4) 2.18(4) 3.020(4) 169(3) 12 yes
N6A H6A N1B 0.87(4) 2.17(4) 3.031(4) 170(3) . yes
N4B H4B N3A 0.83(4) 2.25(4) 3.079(4) 172(4) . yes
N5B H5B N1C 0.89(4) 2.14(4) 3.026(4) 179(4) . yes
C5B H5BA N3B 0.98 2.68 3.218(5) 114.5 . yes
C8B H8BA N1B 0.98 2.69 3.221(5) 114.7 . yes
C11B H11D N2B 0.98 2.61 3.179(5) 117.4 . yes
C11B H11E Cl1A^a 0.98 2.83 3.550(5) 130.8 29 yes
N2C H2C N2B 0.83(3) 2.24(3) 3.063(4) 170(3) . yes
N2D H2D N1A 0.85(4) 2.15(4) 2.986(4) 168(3) . yes
C3D H3DA Cl1B^b 0.98 2.63 3.162(6) 114.4 . yes

_refine_diff_density_max         1.422
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.062




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1454814'
loop_
_audit_author_name
_audit_author_address
'Ray Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2022-07-16 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H23 N5 S'
_chemical_formula_sum            'C12 H23 N5 S'
_chemical_formula_weight         269.41

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.0568(9)
_cell_length_b                   14.4050(6)
_cell_length_c                   22.7028(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.4290(10)
_cell_angle_gamma                90
_cell_volume                     6269.8(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8804
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      23.98

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.200
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6053
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50360
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11345
_reflns_number_gt                6675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+0.8346P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11345
_refine_ls_number_parameters     681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S -0.05376(4) 0.40650(5) 0.45561(4) 0.0292(2) Uani 1 1 d . . . . .
N1B N 0.00457(11) 0.24650(15) 0.46653(10) 0.0193(5) Uani 1 1 d . . . . .
N2B N -0.02556(11) 0.13085(15) 0.38302(10) 0.0190(5) Uani 1 1 d . . . . .
N3B N -0.08720(11) 0.27635(15) 0.36321(10) 0.0187(5) Uani 1 1 d . . . . .
N4B N 0.06561(11) 0.11107(15) 0.48315(10) 0.0214(6) Uani 1 1 d . . . . .
H4BB H 0.089743 0.132977 0.522304 0.026 Uiso 1 1 calc R U . . .
S1 S 0.27620(4) 0.18698(6) 0.59392(4) 0.0293(2) Uani 1 1 d . . . . .
N1A N 0.16119(11) 0.20317(15) 0.60889(10) 0.0201(5) Uani 1 1 d . . . . .
N2A N 0.15319(11) 0.22742(15) 0.71003(10) 0.0185(5) Uani 1 1 d . . . . .
N3A N 0.26487(11) 0.20628(15) 0.70663(10) 0.0203(6) Uani 1 1 d . . . . .
N4A N 0.05629(11) 0.22939(15) 0.61366(10) 0.0234(6) Uani 1 1 d . . . . .
H4AB H 0.037999 0.226643 0.571135 0.028 Uiso 1 1 calc R U . . .
N5A N 0.25370(11) 0.21493(15) 0.80259(10) 0.0204(6) Uani 1 1 d . . . . .
H5AD H 0.299020 0.205439 0.821172 0.025 Uiso 1 1 calc R U . . .
C1A C 0.23012(14) 0.20022(18) 0.64274(14) 0.0211(7) Uani 1 1 d . . . . .
C2A C 0.12513(14) 0.21985(18) 0.64505(13) 0.0188(7) Uani 1 1 d . . . . .
C3A C 0.22233(14) 0.21630(17) 0.73765(13) 0.0183(7) Uani 1 1 d . . . . .
C4A C 0.36415(14) 0.1566(2) 0.65190(14) 0.0284(7) Uani 1 1 d . . . . .
H4AA H 0.376901 0.196629 0.691140 0.034 Uiso 1 1 calc R U . . .
C5A C 0.36856(18) 0.0563(2) 0.67202(17) 0.0522(10) Uani 1 1 d . . . . .
H5AA H 0.416507 0.041752 0.702178 0.078 Uiso 1 1 calc R U . . .
H5AB H 0.354958 0.016508 0.633727 0.078 Uiso 1 1 calc R U . . .
H5AC H 0.337068 0.045398 0.693232 0.078 Uiso 1 1 calc R U . . .
C6A C 0.41364(16) 0.1779(2) 0.62004(16) 0.0460(9) Uani 1 1 d . . . . .
H6AA H 0.461414 0.161653 0.649781 0.069 Uiso 1 1 calc R U . . .
H6AB H 0.411291 0.244149 0.609639 0.069 Uiso 1 1 calc R U . . .
H6AC H 0.400028 0.141418 0.580225 0.069 Uiso 1 1 calc R U . . .
C7A C 0.00928(14) 0.2441(2) 0.64524(13) 0.0243(7) Uani 1 1 d . . . . .
H7AA H 0.027978 0.295958 0.677088 0.029 Uiso 1 1 calc R U . . .
C8A C -0.06087(15) 0.2725(2) 0.59427(15) 0.0432(9) Uani 1 1 d . . . . .
H8AA H -0.055406 0.327684 0.571512 0.065 Uiso 1 1 calc R U . . .
H8AB H -0.092470 0.286722 0.614861 0.065 Uiso 1 1 calc R U . . .
H8AC H -0.080308 0.221669 0.563315 0.065 Uiso 1 1 calc R U . . .
C9A C 0.00269(14) 0.15759(19) 0.68110(13) 0.0293(8) Uani 1 1 d . . . . .
H9AA H 0.048320 0.142205 0.715430 0.044 Uiso 1 1 calc R U . . .
H9AB H -0.013868 0.105562 0.650704 0.044 Uiso 1 1 calc R U . . .
H9AC H -0.030623 0.169435 0.700190 0.044 Uiso 1 1 calc R U . . .
C10A C 0.21704(14) 0.22822(19) 0.84385(13) 0.0222(7) Uani 1 1 d . . . . .
H10A H 0.169809 0.199384 0.821926 0.027 Uiso 1 1 calc R U . . .
C11A C 0.20726(16) 0.3304(2) 0.85303(15) 0.0402(9) Uani 1 1 d . . . . .
H11A H 0.180783 0.359284 0.810820 0.060 Uiso 1 1 calc R U . . .
H11B H 0.252971 0.360397 0.873898 0.060 Uiso 1 1 calc R U . . .
H11C H 0.181702 0.337706 0.880316 0.060 Uiso 1 1 calc R U . . .
C12A C 0.25562(16) 0.1785(2) 0.90778(13) 0.0390(9) Uani 1 1 d . . . . .
H12A H 0.258120 0.112027 0.899832 0.059 Uiso 1 1 calc R U . . .
H12B H 0.230734 0.187675 0.935481 0.059 Uiso 1 1 calc R U . . .
H12C H 0.302928 0.203744 0.929287 0.059 Uiso 1 1 calc R U . . .
S3 S 0.20580(4) 0.26719(6) 0.37183(4) 0.0305(2) Uani 1 1 d . . . . .
N1C N 0.32692(11) 0.26739(16) 0.36665(10) 0.0238(6) Uani 1 1 d . . . . .
N2C N 0.34419(11) 0.26678(15) 0.26840(10) 0.0209(6) Uani 1 1 d . . . . .
N3C N 0.22861(11) 0.27415(15) 0.26485(11) 0.0211(6) Uani 1 1 d . . . . .
N4C N 0.43611(11) 0.25970(16) 0.36802(11) 0.0254(6) Uani 1 1 d . . . . .
H4CB H 0.451481 0.252313 0.410138 0.030 Uiso 1 1 calc R U . . .
N5C N 0.24683(13) 0.27735(17) 0.17243(12) 0.0246(6) Uani 1 1 d . . . . .
H5CD H 0.2058(12) 0.2759(17) 0.1556(12) 0.010(8) Uiso 1 1 d . . . . .
C1C C 0.25910(14) 0.27155(19) 0.32919(14) 0.0227(7) Uani 1 1 d . . . . .
C2C C 0.36752(14) 0.26400(19) 0.33352(13) 0.0211(7) Uani 1 1 d . . . . .
C3C C 0.27468(14) 0.27240(18) 0.23735(13) 0.0197(7) Uani 1 1 d . . . . .
C4C C 0.12330(14) 0.3158(2) 0.31424(15) 0.0302(8) Uani 1 1 d . . . . .
H4CA H 0.109034 0.283582 0.271670 0.036 Uiso 1 1 calc R U . . .
C5C C 0.06968(16) 0.2970(2) 0.34109(17) 0.0513(10) Uani 1 1 d . . . . .
H5CA H 0.024576 0.322825 0.311760 0.077 Uiso 1 1 calc R U . . .
H5CB H 0.084601 0.326181 0.383724 0.077 Uiso 1 1 calc R U . . .
H5CC H 0.065134 0.229893 0.345175 0.077 Uiso 1 1 calc R U . . .
C6C C 0.13009(17) 0.4193(2) 0.30499(16) 0.0448(9) Uani 1 1 d . . . . .
H6CA H 0.085501 0.443481 0.273399 0.067 Uiso 1 1 calc R U . . .
H6CB H 0.166356 0.429758 0.289214 0.067 Uiso 1 1 calc R U . . .
H6CC H 0.142794 0.451339 0.346398 0.067 Uiso 1 1 calc R U . . .
C7C C 0.48760(14) 0.2665(2) 0.34055(14) 0.0277(7) Uani 1 1 d . . . . .
H7CA H 0.468188 0.307957 0.301828 0.033 Uiso 1 1 calc R U . . .
C8C C 0.55289(15) 0.3116(2) 0.38986(15) 0.0446(9) Uani 1 1 d . . . . .
H8CA H 0.541078 0.372230 0.402133 0.067 Uiso 1 1 calc R U . . .
H8CB H 0.586892 0.319757 0.371089 0.067 Uiso 1 1 calc R U . . .
H8CC H 0.572961 0.271924 0.428271 0.067 Uiso 1 1 calc R U . . .
C9C C 0.50304(16) 0.1730(2) 0.31878(15) 0.0402(9) Uani 1 1 d . . . . .
H9CA H 0.459494 0.145064 0.288048 0.060 Uiso 1 1 calc R U . . .
H9CB H 0.524576 0.132182 0.356389 0.060 Uiso 1 1 calc R U . . .
H9CC H 0.535042 0.181325 0.297805 0.060 Uiso 1 1 calc R U . . .
C10C C 0.28460(14) 0.25069(19) 0.13382(13) 0.0233(7) Uani 1 1 d . . . . .
H10C H 0.332677 0.277396 0.154436 0.028 Uiso 1 1 calc R U . . .
C11C C 0.29059(16) 0.1458(2) 0.13284(16) 0.0417(9) Uani 1 1 d . . . . .
H11G H 0.317409 0.123133 0.176937 0.063 Uiso 1 1 calc R U . . .
H11H H 0.314386 0.128298 0.105409 0.063 Uiso 1 1 calc R U . . .
H11I H 0.243862 0.118266 0.115529 0.063 Uiso 1 1 calc R U . . .
C12C C 0.24828(15) 0.2910(2) 0.06646(13) 0.0404(9) Uani 1 1 d . . . . .
H12G H 0.248179 0.358932 0.069144 0.061 Uiso 1 1 calc R U . . .
H12H H 0.200131 0.268333 0.046460 0.061 Uiso 1 1 calc R U . . .
H12I H 0.273045 0.271948 0.040188 0.061 Uiso 1 1 calc R U . . .
S4 S 0.56017(4) 0.10145(5) 0.51884(4) 0.0297(2) Uani 1 1 d . . . . .
N1D N 0.48430(11) 0.24450(15) 0.51161(10) 0.0215(6) Uani 1 1 d . . . . .
N2D N 0.50940(11) 0.36406(15) 0.59139(11) 0.0205(5) Uani 1 1 d . . . . .
N3D N 0.58840(11) 0.23521(15) 0.60873(10) 0.0205(5) Uani 1 1 d . . . . .
N4D N 0.40637(11) 0.36112(15) 0.49955(11) 0.0257(6) Uani 1 1 d . . . . .
H4DB H 0.378499 0.330200 0.465113 0.031 Uiso 1 1 calc R U . . .
N5D N 0.61372(11) 0.35493(15) 0.68124(10) 0.0236(6) Uani 1 1 d . . . . .
H5DD H 0.650932 0.322213 0.704674 0.028 Uiso 1 1 calc R U . . .
C1D C 0.54354(14) 0.20418(19) 0.55099(13) 0.0212(7) Uani 1 1 d . . . . .
C2D C 0.46860(14) 0.3235(2) 0.53552(13) 0.0216(7) Uani 1 1 d . . . . .
C3D C 0.56851(14) 0.31755(19) 0.62546(13) 0.0192(7) Uani 1 1 d . . . . .
C4D C 0.62774(16) 0.0411(2) 0.58605(15) 0.0290(8) Uani 1 1 d . . . . .
H4DA H 0.6637(13) 0.0861(17) 0.6060(12) 0.022(7) Uiso 1 1 d . . . . .
C5D C 0.60075(16) 0.0066(2) 0.63406(15) 0.0418(9) Uani 1 1 d . . . . .
H5DA H 0.638407 -0.024908 0.669798 0.063 Uiso 1 1 calc R U . . .
H5DB H 0.562340 -0.037075 0.612636 0.063 Uiso 1 1 calc R U . . .
H5DC H 0.583945 0.059221 0.650971 0.063 Uiso 1 1 calc R U . . .
C6D C 0.65263(16) -0.0382(2) 0.55609(15) 0.0421(9) Uani 1 1 d . . . . .
H6DA H 0.690822 -0.071428 0.590213 0.063 Uiso 1 1 calc R U . . .
H6DB H 0.669119 -0.012891 0.524849 0.063 Uiso 1 1 calc R U . . .
H6DC H 0.613916 -0.081145 0.534010 0.063 Uiso 1 1 calc R U . . .
C7D C 0.38137(14) 0.44905(19) 0.51305(14) 0.0265(7) Uani 1 1 d . . . . .
H7DA H 0.411397 0.466644 0.558812 0.032 Uiso 1 1 calc R U . . .
C8D C 0.30699(15) 0.4405(2) 0.50606(16) 0.0413(9) Uani 1 1 d . . . . .
H8DA H 0.304244 0.391714 0.534971 0.062 Uiso 1 1 calc R U . . .
H8DB H 0.276486 0.424679 0.461221 0.062 Uiso 1 1 calc R U . . .
H8DC H 0.292061 0.499744 0.517469 0.062 Uiso 1 1 calc R U . . .
C9D C 0.38874(18) 0.5229(2) 0.46941(17) 0.0522(10) Uani 1 1 d . . . . .
H9DA H 0.437806 0.528155 0.476583 0.078 Uiso 1 1 calc R U . . .
H9DB H 0.372667 0.582525 0.479037 0.078 Uiso 1 1 calc R U . . .
H9DC H 0.360542 0.506232 0.424180 0.078 Uiso 1 1 calc R U . . .
C10D C 0.60579(15) 0.4460(2) 0.70604(14) 0.0293(8) Uani 1 1 d . . . . .
H10D H 0.586805 0.490249 0.668857 0.035 Uiso 1 1 calc R U . . .
C11D C 0.55560(17) 0.4418(2) 0.73797(16) 0.0518(10) Uani 1 1 d . . . . .
H11J H 0.510881 0.416464 0.707408 0.078 Uiso 1 1 calc R U . . .
H11K H 0.548450 0.504360 0.751009 0.078 Uiso 1 1 calc R U . . .
H11L H 0.574887 0.401698 0.776227 0.078 Uiso 1 1 calc R U . . .
C12D C 0.67742(16) 0.4798(2) 0.75243(16) 0.0506(10) Uani 1 1 d . . . . .
H12J H 0.707488 0.485935 0.729273 0.076 Uiso 1 1 calc R U . . .
H12K H 0.698028 0.435116 0.787816 0.076 Uiso 1 1 calc R U . . .
H12L H 0.672939 0.540309 0.770126 0.076 Uiso 1 1 calc R U . . .
N5B N -0.11488(11) 0.16623(14) 0.28434(10) 0.0208(6) Uani 1 1 d . . . . .
H5BD H -0.139884 0.210119 0.257980 0.025 Uiso 1 1 calc R U . . .
C1B C -0.04540(14) 0.29858(18) 0.42373(13) 0.0199(7) Uani 1 1 d . . . . .
C2B C 0.01332(13) 0.16328(19) 0.44251(13) 0.0188(7) Uani 1 1 d . . . . .
C3B C -0.07425(13) 0.19013(19) 0.34559(13) 0.0184(7) Uani 1 1 d . . . . .
C4B C -0.11201(15) 0.47291(19) 0.38633(14) 0.0312(8) Uani 1 1 d . . . . .
H4BA H -0.151855 0.432593 0.358656 0.037 Uiso 1 1 calc R U . . .
C5B C -0.07427(18) 0.5074(2) 0.34673(16) 0.0499(10) Uani 1 1 d . . . . .
H5BA H -0.105489 0.547352 0.311794 0.075 Uiso 1 1 calc R U . . .
H5BB H -0.059771 0.454418 0.328185 0.075 Uiso 1 1 calc R U . . .
H5BC H -0.033056 0.542996 0.374505 0.075 Uiso 1 1 calc R U . . .
C6B C -0.13985(16) 0.5532(2) 0.41335(16) 0.0446(9) Uani 1 1 d . . . . .
H6BA H -0.171388 0.591550 0.377560 0.067 Uiso 1 1 calc R U . . .
H6BB H -0.100729 0.591171 0.442193 0.067 Uiso 1 1 calc R U . . .
H6BC H -0.165200 0.528118 0.437567 0.067 Uiso 1 1 calc R U . . .
C7B C 0.08571(14) 0.02053(19) 0.46749(13) 0.0241(7) Uani 1 1 d . . . . .
H7BA H 0.042386 -0.014626 0.440679 0.029 Uiso 1 1 calc R U . . .
C8B C 0.12408(15) -0.03185(19) 0.53003(14) 0.0321(8) Uani 1 1 d . . . . .
H8BA H 0.094372 -0.036466 0.553645 0.048 Uiso 1 1 calc R U . . .
H8BB H 0.167100 0.001296 0.556586 0.048 Uiso 1 1 calc R U . . .
H8BC H 0.135605 -0.094298 0.520370 0.048 Uiso 1 1 calc R U . . .
C9B C 0.12949(15) 0.0303(2) 0.42934(14) 0.0354(8) Uani 1 1 d . . . . .
H9BA H 0.102688 0.063003 0.388737 0.053 Uiso 1 1 calc R U . . .
H9BB H 0.142380 -0.031495 0.419784 0.053 Uiso 1 1 calc R U . . .
H9BC H 0.171828 0.065551 0.454722 0.053 Uiso 1 1 calc R U . . .
C10B C -0.12043(15) 0.07216(19) 0.25843(13) 0.0266(7) Uani 1 1 d . . . . .
H10B H -0.073854 0.041212 0.279087 0.032 Uiso 1 1 calc R U . . .
C11B C -0.17272(18) 0.0172(2) 0.27392(15) 0.0488(10) Uani 1 1 d . . . . .
H11D H -0.156780 0.012770 0.320953 0.073 Uiso 1 1 calc R U . . .
H11E H -0.177183 -0.045309 0.255559 0.073 Uiso 1 1 calc R U . . .
H11F H -0.218107 0.048415 0.255295 0.073 Uiso 1 1 calc R U . . .
C12B C -0.14183(16) 0.0774(2) 0.18596(14) 0.0369(8) Uani 1 1 d . . . . .
H12D H -0.106641 0.112287 0.177283 0.055 Uiso 1 1 calc R U . . .
H12E H -0.186994 0.108899 0.165434 0.055 Uiso 1 1 calc R U . . .
H12F H -0.145674 0.014547 0.168350 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
S2 C1B 1.754(3) . ?
S2 C4B 1.816(3) . ?
N1B C1B 1.330(3) . ?
N1B C2B 1.361(3) . ?
N2B C3B 1.335(3) . ?
N2B C2B 1.341(3) . ?
N3B C1B 1.328(3) . ?
N3B C3B 1.366(3) . ?
N4B C2B 1.337(3) . ?
N4B C7B 1.460(3) . ?
N4B H4BB 0.8800 . ?
S1 C1A 1.759(3) . ?
S1 C4A 1.827(3) . ?
N1A C1A 1.333(3) . ?
N1A C2A 1.350(3) . ?
N2A C3A 1.336(3) . ?
N2A C2A 1.348(3) . ?
N3A C1A 1.330(3) . ?
N3A C3A 1.357(3) . ?
N4A C2A 1.332(3) . ?
N4A C7A 1.458(3) . ?
N4A H4AB 0.8800 . ?
N5A C3A 1.344(3) . ?
N5A C10A 1.452(3) . ?
N5A H5AD 0.8800 . ?
C4A C5A 1.507(4) . ?
C4A C6A 1.525(4) . ?
C4A H4AA 1.0000 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A C8A 1.508(4) . ?
C7A C9A 1.526(4) . ?
C7A H7AA 1.0000 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C11A 1.512(4) . ?
C10A C12A 1.518(4) . ?
C10A H10A 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
S3 C1C 1.761(3) . ?
S3 C4C 1.827(3) . ?
N1C C1C 1.327(3) . ?
N1C C2C 1.353(3) . ?
N2C C3C 1.339(3) . ?
N2C C2C 1.352(3) . ?
N3C C1C 1.331(3) . ?
N3C C3C 1.354(3) . ?
N4C C2C 1.330(3) . ?
N4C C7C 1.461(3) . ?
N4C H4CB 0.8800 . ?
N5C C3C 1.344(3) . ?
N5C C10C 1.458(3) . ?
N5C H5CD 0.79(2) . ?
C4C C5C 1.513(4) . ?
C4C C6C 1.520(4) . ?
C4C H4CA 1.0000 . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C7C C8C 1.514(4) . ?
C7C C9C 1.515(4) . ?
C7C H7CA 1.0000 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C C12C 1.515(4) . ?
C10C C11C 1.517(4) . ?
C10C H10C 1.0000 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C H12G 0.9800 . ?
C12C H12H 0.9800 . ?
C12C H12I 0.9800 . ?
S4 C1D 1.748(3) . ?
S4 C4D 1.820(3) . ?
N1D C1D 1.331(3) . ?
N1D C2D 1.359(3) . ?
N2D C2D 1.337(3) . ?
N2D C3D 1.342(3) . ?
N3D C1D 1.337(3) . ?
N3D C3D 1.363(3) . ?
N4D C2D 1.339(3) . ?
N4D C7D 1.452(3) . ?
N4D H4DB 0.8800 . ?
N5D C3D 1.343(3) . ?
N5D C10D 1.464(3) . ?
N5D H5DD 0.8800 . ?
C4D C5D 1.507(4) . ?
C4D C6D 1.529(4) . ?
C4D H4DA 0.96(2) . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C7D C9D 1.505(4) . ?
C7D C8D 1.513(4) . ?
C7D H7DA 1.0000 . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C10D C11D 1.510(4) . ?
C10D C12D 1.519(4) . ?
C10D H10D 1.0000 . ?
C11D H11J 0.9800 . ?
C11D H11K 0.9800 . ?
C11D H11L 0.9800 . ?
C12D H12J 0.9800 . ?
C12D H12K 0.9800 . ?
C12D H12L 0.9800 . ?
N5B C3B 1.342(3) . ?
N5B C10B 1.463(3) . ?
N5B H5BD 0.8800 . ?
C4B C5B 1.509(4) . ?
C4B C6B 1.535(4) . ?
C4B H4BA 1.0000 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B C9B 1.510(4) . ?
C7B C8B 1.513(4) . ?
C7B H7BA 1.0000 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B C11B 1.511(4) . ?
C10B C12B 1.517(4) . ?
C10B H10B 1.0000 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?

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
C1B S2 C4B 104.87(14) . . ?
C1B N1B C2B 113.7(2) . . ?
C3B N2B C2B 114.0(2) . . ?
C1B N3B C3B 113.3(2) . . ?
C2B N4B C7B 125.0(2) . . ?
C2B N4B H4BB 117.5 . . ?
C7B N4B H4BB 117.5 . . ?
C1A S1 C4A 103.35(13) . . ?
C1A N1A C2A 114.0(2) . . ?
C3A N2A C2A 113.8(2) . . ?
C1A N3A C3A 112.9(2) . . ?
C2A N4A C7A 124.2(2) . . ?
C2A N4A H4AB 117.9 . . ?
C7A N4A H4AB 117.9 . . ?
C3A N5A C10A 123.7(2) . . ?
C3A N5A H5AD 118.1 . . ?
C10A N5A H5AD 118.1 . . ?
N3A C1A N1A 127.1(3) . . ?
N3A C1A S1 119.7(2) . . ?
N1A C1A S1 113.1(2) . . ?
N4A C2A N2A 117.7(2) . . ?
N4A C2A N1A 117.0(2) . . ?
N2A C2A N1A 125.3(2) . . ?
N2A C3A N5A 117.6(2) . . ?
N2A C3A N3A 126.5(2) . . ?
N5A C3A N3A 116.0(2) . . ?
C5A C4A C6A 111.6(3) . . ?
C5A C4A S1 111.4(2) . . ?
C6A C4A S1 107.3(2) . . ?
C5A C4A H4AA 108.8 . . ?
C6A C4A H4AA 108.8 . . ?
S1 C4A H4AA 108.8 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N4A C7A C8A 108.1(2) . . ?
N4A C7A C9A 111.9(2) . . ?
C8A C7A C9A 110.8(2) . . ?
N4A C7A H7AA 108.7 . . ?
C8A C7A H7AA 108.7 . . ?
C9A C7A H7AA 108.7 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N5A C10A C11A 110.9(2) . . ?
N5A C10A C12A 109.7(2) . . ?
C11A C10A C12A 112.1(2) . . ?
N5A C10A H10A 108.0 . . ?
C11A C10A H10A 108.0 . . ?
C12A C10A H10A 108.0 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1C S3 C4C 103.08(13) . . ?
C1C N1C C2C 113.9(2) . . ?
C3C N2C C2C 113.7(2) . . ?
C1C N3C C3C 113.2(2) . . ?
C2C N4C C7C 124.2(2) . . ?
C2C N4C H4CB 117.9 . . ?
C7C N4C H4CB 117.9 . . ?
C3C N5C C10C 123.1(2) . . ?
C3C N5C H5CD 115.1(19) . . ?
C10C N5C H5CD 117.6(19) . . ?
N1C C1C N3C 127.4(3) . . ?
N1C C1C S3 114.1(2) . . ?
N3C C1C S3 118.5(2) . . ?
N4C C2C N2C 117.4(3) . . ?
N4C C2C N1C 117.1(2) . . ?
N2C C2C N1C 125.4(2) . . ?
N2C C3C N5C 117.8(3) . . ?
N2C C3C N3C 126.4(2) . . ?
N5C C3C N3C 115.7(2) . . ?
C5C C4C C6C 111.1(3) . . ?
C5C C4C S3 106.9(2) . . ?
C6C C4C S3 111.0(2) . . ?
C5C C4C H4CA 109.3 . . ?
C6C C4C H4CA 109.3 . . ?
S3 C4C H4CA 109.3 . . ?
C4C C5C H5CA 109.5 . . ?
C4C C5C H5CB 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
C4C C5C H5CC 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C4C C6C H6CA 109.5 . . ?
C4C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
C4C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
N4C C7C C8C 108.7(2) . . ?
N4C C7C C9C 112.2(2) . . ?
C8C C7C C9C 111.8(2) . . ?
N4C C7C H7CA 108.0 . . ?
C8C C7C H7CA 108.0 . . ?
C9C C7C H7CA 108.0 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C7C C9C H9CA 109.5 . . ?
C7C C9C H9CB 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
C7C C9C H9CC 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
N5C C10C C12C 109.4(2) . . ?
N5C C10C C11C 109.9(2) . . ?
C12C C10C C11C 112.2(2) . . ?
N5C C10C H10C 108.4 . . ?
C12C C10C H10C 108.4 . . ?
C11C C10C H10C 108.4 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C10C C12C H12G 109.5 . . ?
C10C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
C10C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
C1D S4 C4D 106.06(14) . . ?
C1D N1D C2D 114.4(2) . . ?
C2D N2D C3D 114.1(2) . . ?
C1D N3D C3D 113.0(2) . . ?
C2D N4D C7D 124.9(2) . . ?
C2D N4D H4DB 117.5 . . ?
C7D N4D H4DB 117.5 . . ?
C3D N5D C10D 125.0(2) . . ?
C3D N5D H5DD 117.5 . . ?
C10D N5D H5DD 117.5 . . ?
N1D C1D N3D 126.8(3) . . ?
N1D C1D S4 112.5(2) . . ?
N3D C1D S4 120.7(2) . . ?
N2D C2D N4D 119.0(3) . . ?
N2D C2D N1D 125.3(2) . . ?
N4D C2D N1D 115.7(2) . . ?
N2D C3D N5D 118.1(2) . . ?
N2D C3D N3D 126.3(2) . . ?
N5D C3D N3D 115.6(2) . . ?
C5D C4D C6D 112.1(3) . . ?
C5D C4D S4 111.5(2) . . ?
C6D C4D S4 106.1(2) . . ?
C5D C4D H4DA 110.1(15) . . ?
C6D C4D H4DA 111.6(15) . . ?
S4 C4D H4DA 105.3(15) . . ?
C4D C5D H5DA 109.5 . . ?
C4D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
C4D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C4D C6D H6DA 109.5 . . ?
C4D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
C4D C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
N4D C7D C9D 109.4(2) . . ?
N4D C7D C8D 110.9(2) . . ?
C9D C7D C8D 111.9(3) . . ?
N4D C7D H7DA 108.2 . . ?
C9D C7D H7DA 108.2 . . ?
C8D C7D H7DA 108.2 . . ?
C7D C8D H8DA 109.5 . . ?
C7D C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
C7D C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C7D C9D H9DA 109.5 . . ?
C7D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
C7D C9D H9DC 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
N5D C10D C11D 111.2(3) . . ?
N5D C10D C12D 108.4(2) . . ?
C11D C10D C12D 111.8(3) . . ?
N5D C10D H10D 108.4 . . ?
C11D C10D H10D 108.4 . . ?
C12D C10D H10D 108.4 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C10D C12D H12J 109.5 . . ?
C10D C12D H12K 109.5 . . ?
H12J C12D H12K 109.5 . . ?
C10D C12D H12L 109.5 . . ?
H12J C12D H12L 109.5 . . ?
H12K C12D H12L 109.5 . . ?
C3B N5B C10B 124.4(2) . . ?
C3B N5B H5BD 117.8 . . ?
C10B N5B H5BD 117.8 . . ?
N3B C1B N1B 127.2(2) . . ?
N3B C1B S2 120.3(2) . . ?
N1B C1B S2 112.5(2) . . ?
N4B C2B N2B 119.0(2) . . ?
N4B C2B N1B 115.4(2) . . ?
N2B C2B N1B 125.7(2) . . ?
N2B C3B N5B 119.2(2) . . ?
N2B C3B N3B 126.1(2) . . ?
N5B C3B N3B 114.7(2) . . ?
C5B C4B C6B 111.8(3) . . ?
C5B C4B S2 110.9(2) . . ?
C6B C4B S2 106.5(2) . . ?
C5B C4B H4BA 109.2 . . ?
C6B C4B H4BA 109.2 . . ?
S2 C4B H4BA 109.2 . . ?
C4B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C4B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C4B C6B H6BA 109.5 . . ?
C4B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C4B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N4B C7B C9B 111.3(2) . . ?
N4B C7B C8B 108.3(2) . . ?
C9B C7B C8B 111.6(2) . . ?
N4B C7B H7BA 108.5 . . ?
C9B C7B H7BA 108.5 . . ?
C8B C7B H7BA 108.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N5B C10B C11B 109.7(2) . . ?
N5B C10B C12B 109.2(2) . . ?
C11B C10B C12B 111.1(2) . . ?
N5B C10B H10B 109.0 . . ?
C11B C10B H10B 109.0 . . ?
C12B C10B H10B 109.0 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?

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
C3A N3A C1A N1A 0.1(4) . . . . ?
C3A N3A C1A S1 179.97(18) . . . . ?
C2A N1A C1A N3A 4.3(4) . . . . ?
C2A N1A C1A S1 -175.58(18) . . . . ?
C4A S1 C1A N3A 13.6(3) . . . . ?
C4A S1 C1A N1A -166.5(2) . . . . ?
C7A N4A C2A N2A -2.3(4) . . . . ?
C7A N4A C2A N1A 177.6(2) . . . . ?
C3A N2A C2A N4A 179.6(2) . . . . ?
C3A N2A C2A N1A -0.3(4) . . . . ?
C1A N1A C2A N4A 175.9(2) . . . . ?
C1A N1A C2A N2A -4.1(4) . . . . ?
C2A N2A C3A N5A -174.5(2) . . . . ?
C2A N2A C3A N3A 5.7(4) . . . . ?
C10A N5A C3A N2A -2.4(4) . . . . ?
C10A N5A C3A N3A 177.5(2) . . . . ?
C1A N3A C3A N2A -5.6(4) . . . . ?
C1A N3A C3A N5A 174.6(2) . . . . ?
C1A S1 C4A C5A 77.9(2) . . . . ?
C1A S1 C4A C6A -159.7(2) . . . . ?
C2A N4A C7A C8A 167.6(3) . . . . ?
C2A N4A C7A C9A -70.1(3) . . . . ?
C3A N5A C10A C11A -83.1(3) . . . . ?
C3A N5A C10A C12A 152.5(2) . . . . ?
C2C N1C C1C N3C -1.2(4) . . . . ?
C2C N1C C1C S3 175.48(19) . . . . ?
C3C N3C C1C N1C -0.2(4) . . . . ?
C3C N3C C1C S3 -176.70(19) . . . . ?
C4C S3 C1C N1C 160.0(2) . . . . ?
C4C S3 C1C N3C -23.0(3) . . . . ?
C7C N4C C2C N2C 5.9(4) . . . . ?
C7C N4C C2C N1C -172.6(2) . . . . ?
C3C N2C C2C N4C -179.1(2) . . . . ?
C3C N2C C2C N1C -0.7(4) . . . . ?
C1C N1C C2C N4C -180.0(2) . . . . ?
C1C N1C C2C N2C 1.7(4) . . . . ?
C2C N2C C3C N5C 178.7(2) . . . . ?
C2C N2C C3C N3C -0.9(4) . . . . ?
C10C N5C C3C N2C 18.2(4) . . . . ?
C10C N5C C3C N3C -162.2(2) . . . . ?
C1C N3C C3C N2C 1.3(4) . . . . ?
C1C N3C C3C N5C -178.3(2) . . . . ?
C1C S3 C4C C5C 168.6(2) . . . . ?
C1C S3 C4C C6C -70.1(2) . . . . ?
C2C N4C C7C C8C 148.6(3) . . . . ?
C2C N4C C7C C9C -87.3(3) . . . . ?
C3C N5C C10C C12C -162.9(3) . . . . ?
C3C N5C C10C C11C 73.5(3) . . . . ?
C2D N1D C1D N3D -2.5(4) . . . . ?
C2D N1D C1D S4 178.50(19) . . . . ?
C3D N3D C1D N1D -0.9(4) . . . . ?
C3D N3D C1D S4 178.02(19) . . . . ?
C4D S4 C1D N1D -164.8(2) . . . . ?
C4D S4 C1D N3D 16.2(3) . . . . ?
C3D N2D C2D N4D 176.0(2) . . . . ?
C3D N2D C2D N1D -2.8(4) . . . . ?
C7D N4D C2D N2D 6.4(4) . . . . ?
C7D N4D C2D N1D -174.7(2) . . . . ?
C1D N1D C2D N2D 4.5(4) . . . . ?
C1D N1D C2D N4D -174.3(2) . . . . ?
C2D N2D C3D N5D 177.8(2) . . . . ?
C2D N2D C3D N3D -1.3(4) . . . . ?
C10D N5D C3D N2D -4.2(4) . . . . ?
C10D N5D C3D N3D 175.0(2) . . . . ?
C1D N3D C3D N2D 3.0(4) . . . . ?
C1D N3D C3D N5D -176.1(2) . . . . ?
C1D S4 C4D C5D 68.7(2) . . . . ?
C1D S4 C4D C6D -169.0(2) . . . . ?
C2D N4D C7D C9D 101.6(3) . . . . ?
C2D N4D C7D C8D -134.5(3) . . . . ?
C3D N5D C10D C11D 79.8(3) . . . . ?
C3D N5D C10D C12D -156.8(3) . . . . ?
C3B N3B C1B N1B -0.9(4) . . . . ?
C3B N3B C1B S2 -179.96(19) . . . . ?
C2B N1B C1B N3B 2.5(4) . . . . ?
C2B N1B C1B S2 -178.43(18) . . . . ?
C4B S2 C1B N3B -11.1(3) . . . . ?
C4B S2 C1B N1B 169.8(2) . . . . ?
C7B N4B C2B N2B 1.7(4) . . . . ?
C7B N4B C2B N1B -178.5(2) . . . . ?
C3B N2B C2B N4B -177.2(2) . . . . ?
C3B N2B C2B N1B 2.9(4) . . . . ?
C1B N1B C2B N4B 176.6(2) . . . . ?
C1B N1B C2B N2B -3.6(4) . . . . ?
C2B N2B C3B N5B 178.0(2) . . . . ?
C2B N2B C3B N3B -1.1(4) . . . . ?
C10B N5B C3B N2B 13.5(4) . . . . ?
C10B N5B C3B N3B -167.4(2) . . . . ?
C1B N3B C3B N2B 0.2(4) . . . . ?
C1B N3B C3B N5B -178.9(2) . . . . ?
C1B S2 C4B C5B -76.4(2) . . . . ?
C1B S2 C4B C6B 161.7(2) . . . . ?
C2B N4B C7B C9B 80.0(3) . . . . ?
C2B N4B C7B C8B -156.9(2) . . . . ?
C3B N5B C10B C11B 83.8(3) . . . . ?
C3B N5B C10B C12B -154.2(3) . . . . ?

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
_geom_hbond_publ_flag
N4B H4BB N1A 0.88 2.17 3.034(3) 167.7 . yes
N4A H4AB N1B 0.88 2.20 3.065(3) 168.1 . yes
N5A H5AD N3B 0.88 2.20 3.053(3) 164.0 4_666 yes
C8A H8AA S2 0.98 2.88 3.748(3) 148.2 . yes
C9A H9AA N2A 0.98 2.57 3.125(3) 115.6 . yes
N4C H4CB N1D 0.88 2.12 2.995(3) 175.4 . yes
N5C H5CD N3D 0.79(2) 2.26(2) 3.043(3) 177(3) 4_565 yes
N4D H4DB N1C 0.88 2.23 3.090(3) 164.5 . yes
N5D H5DD N3C 0.88 2.15 3.019(3) 169.5 4_666 yes
C4D H4DA N5C 0.96(2) 2.65(3) 3.593(4) 168(2) 4_666 yes
C8D H8DB S3 0.98 3.00 3.833(3) 144.0 . yes
N5B H5BD N3A 0.88 2.21 3.033(3) 155.0 4_565 yes

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.058



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1454815'
loop_
_audit_author_name
_audit_author_address
'Ray Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2022-07-16 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: This crystal has a large triclinic cell. Consequently there are
many low angle reflections which are obscured by the beam stop and cannot
be collected.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C16 H23 N5 S), C2 H6 O S'
_chemical_formula_sum            'C34 H52 N10 O S3'
_chemical_formula_weight         713.03

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   17.0555(7)
_cell_length_b                   21.6567(8)
_cell_length_c                   23.7689(9)
_cell_angle_alpha                81.0580(10)
_cell_angle_beta                 79.5800(10)
_cell_angle_gamma                66.8910(10)
_cell_volume                     7907.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.306
_cell_measurement_theta_max      26.053

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             3056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.227
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            122442
_diffrn_reflns_av_unetI/netI     0.1925
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.054
_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             77502
_reflns_number_gt                40858
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_max     0.957
_reflns_Friedel_fraction_full    0.970

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         77502
_refine_ls_number_parameters     3665
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S -0.20035(10) 1.08053(8) 0.22123(7) 0.0232(4) Uani 1 1 d . . . . .
N1A N -0.0912(3) 0.9688(3) 0.1849(2) 0.0177(12) Uani 1 1 d . . . . .
N2A N 0.0589(3) 0.9422(3) 0.1538(2) 0.0196(13) Uani 1 1 d . . . . .
N3A N -0.0319(3) 1.0517(3) 0.1838(2) 0.0208(13) Uani 1 1 d . . . . .
N4A N -0.0015(3) 0.8620(3) 0.1638(2) 0.0201(13) Uani 1 1 d . . . . .
H4AA H -0.047918 0.852074 0.171810 0.024 Uiso 1 1 calc R U . . .
N5A N 0.1075(3) 1.0296(3) 0.1444(2) 0.0228(13) Uani 1 1 d . . . . .
H5AB H 0.097805 1.071008 0.151168 0.027 Uiso 1 1 calc R U . . .
C1A C -0.0943(4) 1.0290(3) 0.1934(2) 0.0171(15) Uani 1 1 d . . . . .
C2A C -0.0108(4) 0.9259(3) 0.1671(2) 0.0177(15) Uani 1 1 d . . . . .
C3A C 0.0438(4) 1.0070(3) 0.1612(2) 0.0185(15) Uani 1 1 d . . . . .
C4A C -0.1838(4) 1.1483(3) 0.2432(3) 0.0191(15) Uani 1 1 d . . . . .
C5A C -0.1739(4) 1.2001(3) 0.2041(3) 0.0238(16) Uani 1 1 d . . . . .
H5AA H -0.174955 1.199515 0.164357 0.029 Uiso 1 1 calc R U . . .
C6A C -0.1623(4) 1.2528(3) 0.2236(3) 0.0274(17) Uani 1 1 d . . . . .
H6AA H -0.154725 1.287964 0.196657 0.033 Uiso 1 1 calc R U . . .
C7A C -0.1616(4) 1.2555(3) 0.2807(3) 0.0247(16) Uani 1 1 d . . . . .
C8A C -0.1744(4) 1.2046(3) 0.3201(3) 0.0230(16) Uani 1 1 d . . . . .
H8AA H -0.175678 1.206347 0.359933 0.028 Uiso 1 1 calc R U . . .
C9A C -0.1852(4) 1.1517(3) 0.3015(3) 0.0230(16) Uani 1 1 d . . . . .
H9AA H -0.193734 1.117063 0.328678 0.028 Uiso 1 1 calc R U . . .
C10A C -0.1447(4) 1.3115(3) 0.3007(3) 0.0338(19) Uani 1 1 d . . . . .
H10A H -0.152804 1.348796 0.270297 0.051 Uiso 1 1 calc R U . . .
H10B H -0.085530 1.294535 0.309662 0.051 Uiso 1 1 calc R U . . .
H10C H -0.184821 1.327640 0.335217 0.051 Uiso 1 1 calc R U . . .
C11A C 0.0809(4) 0.8074(3) 0.1479(3) 0.0207(15) Uani 1 1 d . . . . .
H11A H 0.123838 0.808173 0.171203 0.025 Uiso 1 1 calc R U . . .
C12A C 0.0703(4) 0.7407(3) 0.1629(3) 0.0251(16) Uani 1 1 d . . . . .
H12A H 0.049461 0.735883 0.203981 0.038 Uiso 1 1 calc R U . . .
H12B H 0.125773 0.704008 0.154222 0.038 Uiso 1 1 calc R U . . .
H12C H 0.028627 0.738830 0.140395 0.038 Uiso 1 1 calc R U . . .
C13A C 0.1146(4) 0.8171(3) 0.0842(3) 0.0273(17) Uani 1 1 d . . . . .
H13A H 0.117536 0.861974 0.075479 0.041 Uiso 1 1 calc R U . . .
H13B H 0.075733 0.812961 0.060631 0.041 Uiso 1 1 calc R U . . .
H13C H 0.172164 0.782651 0.075866 0.041 Uiso 1 1 calc R U . . .
C14A C 0.1924(4) 0.9905(3) 0.1157(3) 0.0271(17) Uani 1 1 d . . . . .
H14A H 0.186882 0.955777 0.095137 0.033 Uiso 1 1 calc R U . . .
C15A C 0.2230(5) 1.0382(4) 0.0715(3) 0.041(2) Uani 1 1 d . . . . .
H15A H 0.181225 1.059941 0.044182 0.061 Uiso 1 1 calc R U . . .
H15B H 0.279003 1.012528 0.050826 0.061 Uiso 1 1 calc R U . . .
H15C H 0.228446 1.072616 0.091098 0.061 Uiso 1 1 calc R U . . .
C16A C 0.2552(4) 0.9551(4) 0.1583(3) 0.039(2) Uani 1 1 d . . . . .
H16A H 0.234574 0.923916 0.185335 0.058 Uiso 1 1 calc R U . . .
H16B H 0.260228 0.988444 0.179462 0.058 Uiso 1 1 calc R U . . .
H16C H 0.311521 0.929776 0.137890 0.058 Uiso 1 1 calc R U . . .
S1B S -0.54616(10) 1.33076(8) 0.71924(7) 0.0226(4) Uani 1 1 d . . . . .
N1B N -0.5303(3) 1.2230(3) 0.6768(2) 0.0185(12) Uani 1 1 d . . . . .
N2B N -0.6433(3) 1.2037(3) 0.6441(2) 0.0189(13) Uani 1 1 d . . . . .
N3B N -0.6707(3) 1.3079(2) 0.6823(2) 0.0180(12) Uani 1 1 d . . . . .
N4B N -0.5074(3) 1.1208(3) 0.6486(2) 0.0237(13) Uani 1 1 d . . . . .
H4BA H -0.455651 1.108763 0.658246 0.028 Uiso 1 1 calc R U . . .
N5B N -0.7747(3) 1.2933(3) 0.6435(2) 0.0238(13) Uani 1 1 d . . . . .
H5BB H -0.807696 1.333184 0.655062 0.029 Uiso 1 1 calc R U . . .
C1B C -0.5888(4) 1.2826(3) 0.6894(2) 0.0166(14) Uani 1 1 d . . . . .
C2B C -0.5625(4) 1.1842(3) 0.6561(3) 0.0191(15) Uani 1 1 d . . . . .
C3B C -0.6941(4) 1.2665(3) 0.6568(3) 0.0213(16) Uani 1 1 d . . . . .
C4B C -0.6402(4) 1.3989(3) 0.7428(3) 0.0208(15) Uani 1 1 d . . . . .
C5B C -0.6828(4) 1.4512(3) 0.7040(3) 0.0239(16) Uani 1 1 d . . . . .
H5BA H -0.661153 1.451432 0.664264 0.029 Uiso 1 1 calc R U . . .
C6B C -0.7568(4) 1.5027(3) 0.7237(3) 0.0286(17) Uani 1 1 d . . . . .
H6BA H -0.785349 1.538409 0.696944 0.034 Uiso 1 1 calc R U . . .
C7B C -0.7907(4) 1.5041(3) 0.7810(3) 0.0278(17) Uani 1 1 d . . . . .
C8B C -0.7452(4) 1.4518(3) 0.8198(3) 0.0254(17) Uani 1 1 d . . . . .
H8BA H -0.765737 1.452293 0.859743 0.031 Uiso 1 1 calc R U . . .
C9B C -0.6717(4) 1.3999(3) 0.8008(3) 0.0253(17) Uani 1 1 d . . . . .
H9BA H -0.642233 1.364615 0.827510 0.030 Uiso 1 1 calc R U . . .
C10B C -0.8739(4) 1.5584(3) 0.8021(3) 0.041(2) Uani 1 1 d . . . . .
H10D H -0.864816 1.578910 0.833100 0.061 Uiso 1 1 calc R U . . .
H10E H -0.917320 1.538689 0.816566 0.061 Uiso 1 1 calc R U . . .
H10F H -0.893620 1.592976 0.770405 0.061 Uiso 1 1 calc R U . . .
C11B C -0.5267(4) 1.0697(3) 0.6257(3) 0.0226(16) Uani 1 1 d . . . . .
H11B H -0.586881 1.073831 0.641351 0.027 Uiso 1 1 calc R U . . .
C12B C -0.4653(4) 1.0002(3) 0.6453(3) 0.0292(17) Uani 1 1 d . . . . .
H12D H -0.470298 0.994718 0.687308 0.044 Uiso 1 1 calc R U . . .
H12E H -0.406196 0.995167 0.629198 0.044 Uiso 1 1 calc R U . . .
H12F H -0.479608 0.965761 0.631935 0.044 Uiso 1 1 calc R U . . .
C13B C -0.5189(4) 1.0802(3) 0.5602(3) 0.0313(17) Uani 1 1 d . . . . .
H13D H -0.560847 1.124465 0.548422 0.047 Uiso 1 1 calc R U . . .
H13E H -0.530270 1.044913 0.545738 0.047 Uiso 1 1 calc R U . . .
H13F H -0.460748 1.077865 0.544491 0.047 Uiso 1 1 calc R U . . .
C14B C -0.8122(4) 1.2620(3) 0.6113(3) 0.0243(16) Uani 1 1 d . . . . .
H14B H -0.764805 1.230621 0.585852 0.029 Uiso 1 1 calc R U . . .
C15B C -0.8582(5) 1.2215(4) 0.6519(3) 0.0366(19) Uani 1 1 d . . . . .
H15D H -0.817751 1.187553 0.676134 0.055 Uiso 1 1 calc R U . . .
H15E H -0.880250 1.198963 0.629506 0.055 Uiso 1 1 calc R U . . .
H15F H -0.906113 1.251806 0.676261 0.055 Uiso 1 1 calc R U . . .
C16B C -0.8723(4) 1.3174(3) 0.5737(3) 0.0308(18) Uani 1 1 d . . . . .
H16D H -0.839656 1.341121 0.547463 0.046 Uiso 1 1 calc R U . . .
H16E H -0.918003 1.349389 0.598044 0.046 Uiso 1 1 calc R U . . .
H16F H -0.897720 1.297403 0.551380 0.046 Uiso 1 1 calc R U . . .
S1C S 0.07552(10) 0.75457(8) 0.89504(7) 0.0232(4) Uani 1 1 d . . . . .
N1C N 0.0512(3) 0.8649(3) 0.9363(2) 0.0165(12) Uani 1 1 d . . . . .
N2C N 0.1610(3) 0.8934(3) 0.9628(2) 0.0182(12) Uani 1 1 d . . . . .
N3C N 0.1957(3) 0.7854(2) 0.9298(2) 0.0176(12) Uani 1 1 d . . . . .
N4C N 0.0192(3) 0.9668(3) 0.9686(2) 0.0204(13) Uani 1 1 d . . . . .
H4CA H -0.033282 0.976428 0.961132 0.024 Uiso 1 1 calc R U . . .
N5C N 0.2948(3) 0.8105(3) 0.9652(2) 0.0253(14) Uani 1 1 d . . . . .
H5CB H 0.332519 0.772015 0.953320 0.030 Uiso 1 1 calc R U . . .
C1C C 0.1137(4) 0.8067(3) 0.9230(2) 0.0166(15) Uani 1 1 d . . . . .
C2C C 0.0796(4) 0.9069(3) 0.9552(3) 0.0166(15) Uani 1 1 d . . . . .
C3C C 0.2144(4) 0.8306(3) 0.9525(3) 0.0186(15) Uani 1 1 d . . . . .
C4C C 0.1715(4) 0.6886(3) 0.8715(3) 0.0215(16) Uani 1 1 d . . . . .
C5C C 0.2137(4) 0.6357(3) 0.9102(3) 0.0234(16) Uani 1 1 d . . . . .
H5CA H 0.191564 0.635259 0.949829 0.028 Uiso 1 1 calc R U . . .
C6C C 0.2873(4) 0.5842(3) 0.8909(3) 0.0228(16) Uani 1 1 d . . . . .
H6CA H 0.316019 0.548909 0.917841 0.027 Uiso 1 1 calc R U . . .
C7C C 0.3211(4) 0.5822(3) 0.8331(3) 0.0214(16) Uani 1 1 d . . . . .
C8C C 0.2780(4) 0.6347(3) 0.7950(3) 0.0211(15) Uani 1 1 d . . . . .
H8CA H 0.299748 0.634591 0.755272 0.025 Uiso 1 1 calc R U . . .
C9C C 0.2038(4) 0.6874(3) 0.8137(3) 0.0213(16) Uani 1 1 d . . . . .
H9CA H 0.175056 0.722807 0.786832 0.026 Uiso 1 1 calc R U . . .
C10C C 0.4043(4) 0.5270(3) 0.8124(3) 0.0289(17) Uani 1 1 d . . . . .
H10G H 0.396843 0.509738 0.778786 0.043 Uiso 1 1 calc R U . . .
H10H H 0.420044 0.490235 0.843132 0.043 Uiso 1 1 calc R U . . .
H10I H 0.449872 0.545082 0.801936 0.043 Uiso 1 1 calc R U . . .
C11C C 0.0348(4) 1.0172(3) 0.9947(3) 0.0243(16) Uani 1 1 d . . . . .
H11C H 0.081528 0.992944 1.019393 0.029 Uiso 1 1 calc R U . . .
C12C C -0.0463(4) 1.0558(3) 1.0329(3) 0.0258(16) Uani 1 1 d . . . . .
H12G H -0.062157 1.024291 1.062449 0.039 Uiso 1 1 calc R U . . .
H12H H -0.093252 1.079237 1.009511 0.039 Uiso 1 1 calc R U . . .
H12I H -0.035885 1.088875 1.051252 0.039 Uiso 1 1 calc R U . . .
C13C C 0.0639(4) 1.0637(3) 0.9496(3) 0.0321(18) Uani 1 1 d . . . . .
H13G H 0.117043 1.037244 0.926558 0.048 Uiso 1 1 calc R U . . .
H13H H 0.074374 1.096429 0.968343 0.048 Uiso 1 1 calc R U . . .
H13I H 0.019132 1.087530 0.924668 0.048 Uiso 1 1 calc R U . . .
C14C C 0.3246(4) 0.8477(4) 0.9972(3) 0.0309(18) Uani 1 1 d . . . . .
H14C H 0.273295 0.885081 1.014101 0.037 Uiso 1 1 calc R U . . .
C15C C 0.3815(6) 0.8779(4) 0.9580(4) 0.067(3) Uani 1 1 d . . . . .
H15G H 0.351228 0.905719 0.926129 0.101 Uiso 1 1 calc R U . . .
H15H H 0.433847 0.841824 0.942933 0.101 Uiso 1 1 calc R U . . .
H15I H 0.396760 0.905920 0.979320 0.101 Uiso 1 1 calc R U . . .
C16C C 0.3690(5) 0.8012(4) 1.0455(3) 0.055(3) Uani 1 1 d . . . . .
H16G H 0.329239 0.782940 1.070365 0.083 Uiso 1 1 calc R U . . .
H16H H 0.387409 0.826278 1.067869 0.083 Uiso 1 1 calc R U . . .
H16I H 0.419393 0.764131 1.029603 0.083 Uiso 1 1 calc R U . . .
S1D S 0.29425(10) 0.57700(8) 0.21568(7) 0.0237(4) Uani 1 1 d . . . . .
N1D N 0.4096(3) 0.4690(3) 0.1752(2) 0.0183(12) Uani 1 1 d . . . . .
N2D N 0.5584(3) 0.4505(3) 0.1448(2) 0.0199(13) Uani 1 1 d . . . . .
N3D N 0.4613(3) 0.5551(3) 0.1818(2) 0.0187(13) Uani 1 1 d . . . . .
N4D N 0.5046(3) 0.3663(3) 0.1491(2) 0.0234(13) Uani 1 1 d . . . . .
H4DA H 0.460218 0.353858 0.158440 0.028 Uiso 1 1 calc R U . . .
N5D N 0.5988(3) 0.5409(3) 0.1446(2) 0.0230(13) Uani 1 1 d . . . . .
H5DB H 0.585751 0.580805 0.156267 0.028 Uiso 1 1 calc R U . . .
C1D C 0.4018(4) 0.5293(3) 0.1876(2) 0.0173(15) Uani 1 1 d . . . . .
C2D C 0.4917(4) 0.4300(3) 0.1562(3) 0.0178(15) Uani 1 1 d . . . . .
C3D C 0.5381(4) 0.5136(3) 0.1573(3) 0.0186(15) Uani 1 1 d . . . . .
C4D C 0.3059(4) 0.6481(3) 0.2362(3) 0.0186(15) Uani 1 1 d . . . . .
C5D C 0.3140(4) 0.6989(3) 0.1958(3) 0.0266(17) Uani 1 1 d . . . . .
H5DA H 0.310812 0.697226 0.156648 0.032 Uiso 1 1 calc R U . . .
C6D C 0.3268(4) 0.7520(3) 0.2123(3) 0.0283(17) Uani 1 1 d . . . . .
H6DA H 0.333273 0.786402 0.183993 0.034 Uiso 1 1 calc R U . . .
C7D C 0.3304(4) 0.7564(3) 0.2694(3) 0.0267(17) Uani 1 1 d . . . . .
C8D C 0.3185(4) 0.7059(3) 0.3098(3) 0.0256(16) Uani 1 1 d . . . . .
H8DA H 0.318158 0.708617 0.349357 0.031 Uiso 1 1 calc R U . . .
C9D C 0.3071(4) 0.6520(3) 0.2933(3) 0.0250(16) Uani 1 1 d . . . . .
H9DA H 0.300119 0.617482 0.321284 0.030 Uiso 1 1 calc R U . . .
C10D C 0.3494(4) 0.8128(3) 0.2867(3) 0.0338(18) Uani 1 1 d . . . . .
H10J H 0.304329 0.835567 0.316861 0.051 Uiso 1 1 calc R U . . .
H10K H 0.351086 0.845269 0.253277 0.051 Uiso 1 1 calc R U . . .
H10L H 0.405170 0.794226 0.301246 0.051 Uiso 1 1 calc R U . . .
C11D C 0.5860(4) 0.3163(3) 0.1272(3) 0.0236(16) Uani 1 1 d . . . . .
H11D H 0.633281 0.322215 0.142380 0.028 Uiso 1 1 calc R U . . .
C12D C 0.5867(4) 0.2462(3) 0.1483(3) 0.0288(17) Uani 1 1 d . . . . .
H12J H 0.580167 0.240678 0.190361 0.043 Uiso 1 1 calc R U . . .
H12K H 0.641370 0.212403 0.133090 0.043 Uiso 1 1 calc R U . . .
H12L H 0.539117 0.240407 0.134994 0.043 Uiso 1 1 calc R U . . .
C13D C 0.6016(4) 0.3245(3) 0.0614(3) 0.0313(17) Uani 1 1 d . . . . .
H13J H 0.607187 0.367982 0.048406 0.047 Uiso 1 1 calc R U . . .
H13K H 0.552954 0.322863 0.045919 0.047 Uiso 1 1 calc R U . . .
H13L H 0.654495 0.287965 0.047669 0.047 Uiso 1 1 calc R U . . .
C14D C 0.6847(4) 0.5095(3) 0.1130(3) 0.0258(17) Uani 1 1 d . . . . .
H14D H 0.682611 0.477655 0.087564 0.031 Uiso 1 1 calc R U . . .
C15D C 0.7501(4) 0.4701(4) 0.1545(3) 0.0354(19) Uani 1 1 d . . . . .
H15J H 0.730565 0.437133 0.179675 0.053 Uiso 1 1 calc R U . . .
H15K H 0.755703 0.501335 0.177824 0.053 Uiso 1 1 calc R U . . .
H15L H 0.805984 0.446550 0.132636 0.053 Uiso 1 1 calc R U . . .
C16D C 0.7085(4) 0.5650(3) 0.0758(3) 0.0295(17) Uani 1 1 d . . . . .
H16J H 0.664404 0.589906 0.050541 0.044 Uiso 1 1 calc R U . . .
H16K H 0.764205 0.544882 0.052403 0.044 Uiso 1 1 calc R U . . .
H16L H 0.712174 0.595829 0.100366 0.044 Uiso 1 1 calc R U . . .
S1E S 0.44527(10) 0.82923(9) 0.71950(7) 0.0243(4) Uani 1 1 d . . . . .
N1E N 0.4648(3) 0.7173(3) 0.6844(2) 0.0178(12) Uani 1 1 d . . . . .
N2E N 0.3558(3) 0.6913(3) 0.6537(2) 0.0196(13) Uani 1 1 d . . . . .
N3E N 0.3240(3) 0.8013(3) 0.6825(2) 0.0217(13) Uani 1 1 d . . . . .
N4E N 0.4910(3) 0.6105(3) 0.6646(2) 0.0213(13) Uani 1 1 d . . . . .
H4EA H 0.543243 0.600405 0.672618 0.026 Uiso 1 1 calc R U . . .
N5E N 0.2255(3) 0.7790(3) 0.6441(2) 0.0253(14) Uani 1 1 d . . . . .
H5EB H 0.191344 0.820694 0.650191 0.030 Uiso 1 1 calc R U . . .
C1E C 0.4044(4) 0.7778(3) 0.6924(2) 0.0163(14) Uani 1 1 d . . . . .
C2E C 0.4357(4) 0.6743(3) 0.6673(2) 0.0177(15) Uani 1 1 d . . . . .
C3E C 0.3042(4) 0.7557(3) 0.6607(2) 0.0190(15) Uani 1 1 d . . . . .
C4E C 0.3512(4) 0.8991(3) 0.7395(3) 0.0185(15) Uani 1 1 d . . . . .
C5E C 0.3113(4) 0.9500(3) 0.6984(3) 0.0283(17) Uani 1 1 d . . . . .
H5EA H 0.334058 0.947573 0.658880 0.034 Uiso 1 1 calc R U . . .
C6E C 0.2381(4) 1.0041(3) 0.7159(3) 0.0263(17) Uani 1 1 d . . . . .
H6EA H 0.210880 1.038574 0.687892 0.032 Uiso 1 1 calc R U . . .
C7E C 0.2039(4) 1.0091(3) 0.7725(3) 0.0228(16) Uani 1 1 d . . . . .
C8E C 0.2453(4) 0.9588(3) 0.8135(3) 0.0241(16) Uani 1 1 d . . . . .
H8EA H 0.223475 0.962287 0.853124 0.029 Uiso 1 1 calc R U . . .
C9E C 0.3177(4) 0.9041(3) 0.7970(3) 0.0243(16) Uani 1 1 d . . . . .
H9EA H 0.344773 0.869639 0.825156 0.029 Uiso 1 1 calc R U . . .
C10E C 0.1219(4) 1.0668(3) 0.7902(3) 0.0308(18) Uani 1 1 d . . . . .
H10M H 0.129556 1.086417 0.822310 0.046 Uiso 1 1 calc R U . . .
H10N H 0.075012 1.050259 0.802064 0.046 Uiso 1 1 calc R U . . .
H10O H 0.107892 1.101305 0.757640 0.046 Uiso 1 1 calc R U . . .
C11E C 0.4700(4) 0.5562(3) 0.6492(3) 0.0222(16) Uani 1 1 d . . . . .
H11E H 0.413376 0.558505 0.671486 0.027 Uiso 1 1 calc R U . . .
C12E C 0.5371(4) 0.4894(3) 0.6662(3) 0.0272(16) Uani 1 1 d . . . . .
H12M H 0.540209 0.485580 0.707406 0.041 Uiso 1 1 calc R U . . .
H12N H 0.593090 0.486123 0.644551 0.041 Uiso 1 1 calc R U . . .
H12O H 0.521960 0.452985 0.657617 0.041 Uiso 1 1 calc R U . . .
C13E C 0.4621(4) 0.5642(3) 0.5856(3) 0.0302(17) Uani 1 1 d . . . . .
H13M H 0.420034 0.609064 0.575409 0.045 Uiso 1 1 calc R U . . .
H13N H 0.442975 0.529747 0.577225 0.045 Uiso 1 1 calc R U . . .
H13O H 0.518091 0.558793 0.563043 0.045 Uiso 1 1 calc R U . . .
C14E C 0.1927(4) 0.7394(3) 0.6164(3) 0.0282(17) Uani 1 1 d . . . . .
H14E H 0.242694 0.702464 0.597899 0.034 Uiso 1 1 calc R U . . .
C15E C 0.1397(5) 0.7082(4) 0.6601(3) 0.042(2) Uani 1 1 d . . . . .
H15M H 0.174896 0.679392 0.689492 0.064 Uiso 1 1 calc R U . . .
H15N H 0.119955 0.681060 0.640967 0.064 Uiso 1 1 calc R U . . .
H15O H 0.089907 0.743933 0.678167 0.064 Uiso 1 1 calc R U . . .
C16E C 0.1410(5) 0.7856(4) 0.5699(3) 0.047(2) Uani 1 1 d . . . . .
H16M H 0.176688 0.806432 0.543393 0.071 Uiso 1 1 calc R U . . .
H16N H 0.090182 0.820901 0.587683 0.071 Uiso 1 1 calc R U . . .
H16O H 0.122701 0.759295 0.548754 0.071 Uiso 1 1 calc R U . . .
S1F S -0.32799(10) 0.98834(9) 0.75857(7) 0.0265(4) Uani 1 1 d . . . . .
N1F N -0.3304(3) 1.0962(3) 0.6930(2) 0.0199(13) Uani 1 1 d . . . . .
N2F N -0.2051(3) 1.1180(3) 0.6473(2) 0.0195(12) Uani 1 1 d . . . . .
N3F N -0.1906(3) 1.0117(3) 0.7024(2) 0.0206(13) Uani 1 1 d . . . . .
N4F N -0.3417(3) 1.1964(3) 0.6403(2) 0.0231(13) Uani 1 1 d . . . . .
H4FA H -0.397449 1.208318 0.650978 0.028 Uiso 1 1 calc R U . . .
N5F N -0.0733(3) 1.0305(3) 0.6516(2) 0.0233(13) Uani 1 1 d . . . . .
H5FB H -0.043523 0.988842 0.664383 0.028 Uiso 1 1 calc R U . . .
C1F C -0.2755(4) 1.0364(3) 0.7131(3) 0.0211(16) Uani 1 1 d . . . . .
C2F C -0.2904(4) 1.1355(3) 0.6606(3) 0.0209(16) Uani 1 1 d . . . . .
C3F C -0.1590(4) 1.0550(3) 0.6673(3) 0.0182(15) Uani 1 1 d . . . . .
C4F C -0.2432(4) 0.9096(3) 0.7681(3) 0.0192(15) Uani 1 1 d . . . . .
C5F C -0.2021(4) 0.8703(3) 0.7220(3) 0.0269(17) Uani 1 1 d . . . . .
H5FA H -0.219373 0.886255 0.684905 0.032 Uiso 1 1 calc R U . . .
C6F C -0.1370(4) 0.8089(3) 0.7301(3) 0.0298(18) Uani 1 1 d . . . . .
H6FA H -0.108899 0.783218 0.698272 0.036 Uiso 1 1 calc R U . . .
C7F C -0.1112(4) 0.7834(3) 0.7839(3) 0.0264(17) Uani 1 1 d . . . . .
C8F C -0.1524(4) 0.8228(4) 0.8289(3) 0.0300(18) Uani 1 1 d . . . . .
H8FA H -0.135534 0.806435 0.866006 0.036 Uiso 1 1 calc R U . . .
C9F C -0.2170(4) 0.8849(3) 0.8215(3) 0.0270(17) Uani 1 1 d . . . . .
H9FA H -0.243750 0.910847 0.853325 0.032 Uiso 1 1 calc R U . . .
C10F C -0.0403(4) 0.7161(3) 0.7919(3) 0.038(2) Uani 1 1 d . . . . .
H10P H -0.049516 0.695492 0.831002 0.057 Uiso 1 1 calc R U . . .
H10Q H 0.014944 0.721827 0.785844 0.057 Uiso 1 1 calc R U . . .
H10R H -0.039796 0.686880 0.764133 0.057 Uiso 1 1 calc R U . . .
C11F C -0.3124(4) 1.2445(3) 0.6019(3) 0.0225(16) Uani 1 1 d . . . . .
H11F H -0.261963 1.218735 0.574822 0.027 Uiso 1 1 calc R U . . .
C12F C -0.3829(4) 1.2898(3) 0.5671(3) 0.0332(18) Uani 1 1 d . . . . .
H12P H -0.395525 1.262837 0.543126 0.050 Uiso 1 1 calc R U . . .
H12Q H -0.364192 1.323605 0.542519 0.050 Uiso 1 1 calc R U . . .
H12R H -0.434742 1.312585 0.593053 0.050 Uiso 1 1 calc R U . . .
C13F C -0.2840(5) 1.2848(3) 0.6347(3) 0.0323(18) Uani 1 1 d . . . . .
H13P H -0.239595 1.254032 0.657861 0.048 Uiso 1 1 calc R U . . .
H13Q H -0.333359 1.312382 0.660030 0.048 Uiso 1 1 calc R U . . .
H13R H -0.260561 1.314262 0.607588 0.048 Uiso 1 1 calc R U . . .
C14F C -0.0274(4) 1.0688(4) 0.6147(3) 0.0313(18) Uani 1 1 d . . . . .
H14F H -0.064417 1.098136 0.585253 0.038 Uiso 1 1 calc R U . . .
C15F C -0.0083(5) 1.1133(4) 0.6490(4) 0.054(2) Uani 1 1 d . . . . .
H15P H -0.062259 1.144060 0.668192 0.081 Uiso 1 1 calc R U . . .
H15Q H 0.021311 1.139586 0.623098 0.081 Uiso 1 1 calc R U . . .
H15R H 0.028500 1.085238 0.677828 0.081 Uiso 1 1 calc R U . . .
C16F C 0.0542(4) 1.0198(4) 0.5841(3) 0.045(2) Uani 1 1 d . . . . .
H16P H 0.039144 0.993111 0.561207 0.068 Uiso 1 1 calc R U . . .
H16Q H 0.090310 0.989677 0.612529 0.068 Uiso 1 1 calc R U . . .
H16R H 0.085674 1.045028 0.558786 0.068 Uiso 1 1 calc R U . . .
S1G S 1.16009(11) 0.99316(9) 0.38987(7) 0.0247(4) Uani 1 1 d . . . . .
N1G N 1.0617(3) 1.1004(3) 0.4393(2) 0.0185(12) Uani 1 1 d . . . . .
N2G N 0.9132(3) 1.1257(3) 0.4784(2) 0.0207(13) Uani 1 1 d . . . . .
N3G N 0.9966(3) 1.0210(3) 0.4365(2) 0.0195(12) Uani 1 1 d . . . . .
N4G N 0.9810(3) 1.1989(3) 0.4784(2) 0.0238(13) Uani 1 1 d . . . . .
H4GA H 1.027669 1.208387 0.468914 0.029 Uiso 1 1 calc R U . . .
N5G N 0.8585(3) 1.0437(3) 0.4806(2) 0.0237(14) Uani 1 1 d . . . . .
H5GB H 0.865876 1.004745 0.469366 0.028 Uiso 1 1 calc R U . . .
C1G C 1.0602(4) 1.0426(3) 0.4259(3) 0.0188(15) Uani 1 1 d . . . . .
C2G C 0.9842(4) 1.1407(3) 0.4648(3) 0.0187(15) Uani 1 1 d . . . . .
C3G C 0.9238(4) 1.0651(3) 0.4656(3) 0.0204(16) Uani 1 1 d . . . . .
C4G C 1.1366(4) 0.9286(3) 0.3680(3) 0.0202(15) Uani 1 1 d . . . . .
C5G C 1.1242(4) 0.8776(3) 0.4070(3) 0.0226(16) Uani 1 1 d . . . . .
H5GA H 1.125208 0.878368 0.446706 0.027 Uiso 1 1 calc R U . . .
C6G C 1.1103(4) 0.8259(3) 0.3887(3) 0.0258(17) Uani 1 1 d . . . . .
H6GA H 1.101345 0.791444 0.415953 0.031 Uiso 1 1 calc R U . . .
C7G C 1.1093(4) 0.8237(3) 0.3307(3) 0.0227(16) Uani 1 1 d . . . . .
C8G C 1.1217(4) 0.8746(3) 0.2920(3) 0.0229(16) Uani 1 1 d . . . . .
H8GA H 1.120637 0.874040 0.252316 0.028 Uiso 1 1 calc R U . . .
C9G C 1.1359(4) 0.9268(3) 0.3106(3) 0.0220(16) Uani 1 1 d . . . . .
H9GA H 1.145112 0.961220 0.283441 0.026 Uiso 1 1 calc R U . . .
C10G C 1.0911(4) 0.7686(3) 0.3107(3) 0.0329(18) Uani 1 1 d . . . . .
H10S H 1.130760 0.752426 0.276124 0.049 Uiso 1 1 calc R U . . .
H10T H 1.031737 0.786340 0.302002 0.049 Uiso 1 1 calc R U . . .
H10U H 1.098799 0.731304 0.341068 0.049 Uiso 1 1 calc R U . . .
C11G C 0.9049(4) 1.2484(3) 0.5082(3) 0.0231(16) Uani 1 1 d . . . . .
H11G H 0.876480 1.223803 0.538784 0.028 Uiso 1 1 calc R U . . .
C12G C 0.9348(4) 1.2926(3) 0.5368(3) 0.0307(17) Uani 1 1 d . . . . .
H12S H 0.973296 1.264460 0.564666 0.046 Uiso 1 1 calc R U . . .
H12T H 0.884728 1.326643 0.556498 0.046 Uiso 1 1 calc R U . . .
H12U H 0.965479 1.315099 0.507382 0.046 Uiso 1 1 calc R U . . .
C13G C 0.8408(4) 1.2911(3) 0.4675(3) 0.0340(19) Uani 1 1 d . . . . .
H13S H 0.823376 1.261875 0.449182 0.051 Uiso 1 1 calc R U . . .
H13T H 0.867478 1.316446 0.438034 0.051 Uiso 1 1 calc R U . . .
H13U H 0.790185 1.322650 0.489080 0.051 Uiso 1 1 calc R U . . .
C14G C 0.7764(4) 1.0791(4) 0.5137(3) 0.0271(17) Uani 1 1 d . . . . .
H14G H 0.785926 1.108104 0.538583 0.032 Uiso 1 1 calc R U . . .
C15G C 0.7124(5) 1.1249(4) 0.4741(3) 0.047(2) Uani 1 1 d . . . . .
H15S H 0.735533 1.156744 0.450495 0.071 Uiso 1 1 calc R U . . .
H15T H 0.658179 1.149787 0.496980 0.071 Uiso 1 1 calc R U . . .
H15U H 0.702039 1.097630 0.449064 0.071 Uiso 1 1 calc R U . . .
C16G C 0.7447(5) 1.0296(4) 0.5525(3) 0.043(2) Uani 1 1 d . . . . .
H16S H 0.787635 1.002201 0.577878 0.064 Uiso 1 1 calc R U . . .
H16T H 0.735260 1.000199 0.529158 0.064 Uiso 1 1 calc R U . . .
H16U H 0.690523 1.054080 0.575634 0.064 Uiso 1 1 calc R U . . .
S1H S 0.66080(11) 0.50081(9) 0.39454(8) 0.0276(4) Uani 1 1 d . . . . .
N1H N 0.5535(3) 0.6106(2) 0.4364(2) 0.0164(12) Uani 1 1 d . . . . .
N2H N 0.4020(3) 0.6391(3) 0.4622(2) 0.0181(12) Uani 1 1 d . . . . .
N3H N 0.4922(3) 0.5310(3) 0.4283(2) 0.0202(13) Uani 1 1 d . . . . .
N4H N 0.4669(3) 0.7125(3) 0.4690(2) 0.0213(13) Uani 1 1 d . . . . .
H4HA H 0.513759 0.721765 0.463213 0.026 Uiso 1 1 calc R U . . .
N5H N 0.3497(3) 0.5560(3) 0.4630(2) 0.0306(15) Uani 1 1 d . . . . .
H5HB H 0.356786 0.517600 0.450646 0.037 Uiso 1 1 calc R U . . .
C1H C 0.5555(4) 0.5529(3) 0.4229(3) 0.0203(16) Uani 1 1 d . . . . .
C2H C 0.4736(4) 0.6533(3) 0.4552(3) 0.0189(15) Uani 1 1 d . . . . .
C3H C 0.4156(4) 0.5770(3) 0.4506(3) 0.0204(15) Uani 1 1 d . . . . .
C4H C 0.6427(4) 0.4360(3) 0.3684(3) 0.0215(16) Uani 1 1 d . . . . .
C5H C 0.6330(4) 0.3826(3) 0.4042(3) 0.0250(16) Uani 1 1 d . . . . .
H5HA H 0.634157 0.380373 0.444325 0.030 Uiso 1 1 calc R U . . .
C6H C 0.6214(4) 0.3320(3) 0.3817(3) 0.0262(17) Uani 1 1 d . . . . .
H6HA H 0.615013 0.295055 0.406694 0.031 Uiso 1 1 calc R U . . .
C7H C 0.6190(4) 0.3341(3) 0.3234(3) 0.0251(16) Uani 1 1 d . . . . .
C8H C 0.6300(4) 0.3870(3) 0.2884(3) 0.0265(17) Uani 1 1 d . . . . .
H8HA H 0.629306 0.388806 0.248284 0.032 Uiso 1 1 calc R U . . .
C9H C 0.6420(4) 0.4382(3) 0.3095(3) 0.0249(16) Uani 1 1 d . . . . .
H9HA H 0.649712 0.474544 0.284235 0.030 Uiso 1 1 calc R U . . .
C10H C 0.6033(4) 0.2797(3) 0.2990(3) 0.040(2) Uani 1 1 d . . . . .
H10V H 0.647797 0.262620 0.266667 0.059 Uiso 1 1 calc R U . . .
H10W H 0.546647 0.298720 0.285706 0.059 Uiso 1 1 calc R U . . .
H10X H 0.605305 0.242636 0.328917 0.059 Uiso 1 1 calc R U . . .
C11H C 0.3863(4) 0.7635(3) 0.4932(3) 0.0219(16) Uani 1 1 d . . . . .
H11H H 0.350645 0.739762 0.517707 0.026 Uiso 1 1 calc R U . . .
C12H C 0.4083(4) 0.8030(3) 0.5310(3) 0.0257(16) Uani 1 1 d . . . . .
H12V H 0.438586 0.772244 0.561762 0.039 Uiso 1 1 calc R U . . .
H12W H 0.355278 0.837119 0.547829 0.039 Uiso 1 1 calc R U . . .
H12X H 0.445251 0.825194 0.507884 0.039 Uiso 1 1 calc R U . . .
C13H C 0.3354(4) 0.8091(3) 0.4464(3) 0.0355(19) Uani 1 1 d . . . . .
H13V H 0.318688 0.782237 0.424683 0.053 Uiso 1 1 calc R U . . .
H13W H 0.370913 0.830506 0.420362 0.053 Uiso 1 1 calc R U . . .
H13X H 0.283709 0.843861 0.463790 0.053 Uiso 1 1 calc R U . . .
C14H C 0.2670(4) 0.5922(4) 0.4955(3) 0.039(2) Uani 1 1 d . . . . .
H14H H 0.271581 0.630834 0.511104 0.047 Uiso 1 1 calc R U . . .
C15H C 0.1985(5) 0.6199(5) 0.4572(4) 0.070(3) Uani 1 1 d . . . . .
H15V H 0.213120 0.650586 0.426076 0.105 Uiso 1 1 calc R U . . .
H15W H 0.143438 0.644623 0.479415 0.105 Uiso 1 1 calc R U . . .
H15X H 0.193802 0.582853 0.440871 0.105 Uiso 1 1 calc R U . . .
C16H C 0.2470(5) 0.5467(5) 0.5450(3) 0.067(3) Uani 1 1 d . . . . .
H16V H 0.296004 0.526012 0.566831 0.100 Uiso 1 1 calc R U . . .
H16W H 0.235649 0.511416 0.530615 0.100 Uiso 1 1 calc R U . . .
H16X H 0.196074 0.572942 0.570010 0.100 Uiso 1 1 calc R U . . .
S1I S 0.40146(11) 1.23618(9) 0.25735(8) 0.0272(4) Uani 1 1 d . . . . .
N1I N 0.3292(3) 1.3430(3) 0.1909(2) 0.0211(13) Uani 1 1 d . . . . .
N2I N 0.2043(3) 1.3642(3) 0.1456(2) 0.0197(13) Uani 1 1 d . . . . .
N3I N 0.2676(3) 1.2591(3) 0.2021(2) 0.0209(13) Uani 1 1 d . . . . .
N4I N 0.2676(3) 1.4422(3) 0.1374(2) 0.0212(13) Uani 1 1 d . . . . .
H4IA H 0.306520 1.454055 0.147558 0.025 Uiso 1 1 calc R U . . .
N5I N 0.1581(3) 1.2761(3) 0.1516(2) 0.0214(13) Uani 1 1 d . . . . .
H5IB H 0.164116 1.234315 0.164493 0.026 Uiso 1 1 calc R U . . .
C1I C 0.3223(4) 1.2842(3) 0.2117(3) 0.0213(16) Uani 1 1 d . . . . .
C2I C 0.2652(4) 1.3817(3) 0.1585(3) 0.0201(16) Uani 1 1 d . . . . .
C3I C 0.2106(4) 1.3015(3) 0.1665(3) 0.0219(16) Uani 1 1 d . . . . .
C4I C 0.3904(4) 1.1575(3) 0.2677(3) 0.0207(16) Uani 1 1 d . . . . .
C5I C 0.4064(4) 1.1195(3) 0.2222(3) 0.0275(17) Uani 1 1 d . . . . .
H5IA H 0.422673 1.136090 0.184418 0.033 Uiso 1 1 calc R U . . .
C6I C 0.3989(4) 1.0575(3) 0.2318(3) 0.0287(17) Uani 1 1 d . . . . .
H6IA H 0.408661 1.032367 0.200054 0.034 Uiso 1 1 calc R U . . .
C7I C 0.3773(4) 1.0310(3) 0.2867(3) 0.0244(16) Uani 1 1 d . . . . .
C8I C 0.3630(4) 1.0690(3) 0.3312(3) 0.0286(17) Uani 1 1 d . . . . .
H8IA H 0.348208 1.051657 0.369150 0.034 Uiso 1 1 calc R U . . .
C9I C 0.3692(4) 1.1314(3) 0.3230(3) 0.0262(17) Uani 1 1 d . . . . .
H9IA H 0.359047 1.156442 0.354793 0.031 Uiso 1 1 calc R U . . .
C10I C 0.3690(4) 0.9637(3) 0.2960(3) 0.0349(19) Uani 1 1 d . . . . .
H10Y H 0.377121 0.944559 0.335606 0.052 Uiso 1 1 calc R U . . .
H10Z H 0.412669 0.933351 0.269399 0.052 Uiso 1 1 calc R U . . .
H11I H 0.311609 0.969184 0.288919 0.052 Uiso 1 1 calc R U . . .
C11I C 0.2095(4) 1.4895(3) 0.0984(3) 0.0212(15) Uani 1 1 d . . . . .
H11J H 0.198974 1.463142 0.071545 0.025 Uiso 1 1 calc R U . . .
C12I C 0.2538(4) 1.5341(3) 0.0635(3) 0.0293(18) Uani 1 1 d . . . . .
H12Y H 0.307151 1.506120 0.041537 0.044 Uiso 1 1 calc R U . . .
H12Z H 0.267275 1.558570 0.089375 0.044 Uiso 1 1 calc R U . . .
H13Y H 0.215806 1.566325 0.037032 0.044 Uiso 1 1 calc R U . . .
C13I C 0.1227(4) 1.5313(3) 0.1305(3) 0.0300(17) Uani 1 1 d . . . . .
H13Z H 0.096458 1.501043 0.153599 0.045 Uiso 1 1 calc R U . . .
H14I H 0.084643 1.560504 0.102732 0.045 Uiso 1 1 calc R U . . .
H14J H 0.131505 1.559089 0.155752 0.045 Uiso 1 1 calc R U . . .
C14I C 0.0916(4) 1.3140(4) 0.1149(3) 0.0282(17) Uani 1 1 d . . . . .
H14K H 0.113235 1.344325 0.085916 0.034 Uiso 1 1 calc R U . . .
C15I C 0.0106(5) 1.3574(4) 0.1497(3) 0.052(2) Uani 1 1 d . . . . .
H15Y H 0.023787 1.387763 0.169646 0.078 Uiso 1 1 calc R U . . .
H15Z H -0.012244 1.328486 0.177978 0.078 Uiso 1 1 calc R U . . .
H16Y H -0.032291 1.383961 0.124043 0.078 Uiso 1 1 calc R U . . .
C16I C 0.0758(5) 1.2652(4) 0.0831(3) 0.042(2) Uani 1 1 d . . . . .
H16Z H 0.129534 1.238839 0.060571 0.062 Uiso 1 1 calc R U . . .
H17A H 0.032555 1.290552 0.057343 0.062 Uiso 1 1 calc R U . . .
H17B H 0.054950 1.234741 0.110874 0.062 Uiso 1 1 calc R U . . .
S1J S 0.05150(11) 0.33523(8) 0.37199(8) 0.0267(4) Uani 1 1 d . . . . .
N1J N 0.1417(3) 0.2259(3) 0.4285(2) 0.0207(13) Uani 1 1 d . . . . .
N2J N 0.2710(3) 0.2081(3) 0.4662(2) 0.0186(13) Uani 1 1 d . . . . .
N3J N 0.1925(3) 0.3153(3) 0.4173(2) 0.0198(13) Uani 1 1 d . . . . .
N4J N 0.2216(3) 0.1224(3) 0.4685(2) 0.0219(13) Uani 1 1 d . . . . .
H4JA H 0.184464 0.108891 0.457996 0.026 Uiso 1 1 calc R U . . .
N5J N 0.3068(3) 0.3016(3) 0.4618(2) 0.0212(13) Uani 1 1 d . . . . .
H5JB H 0.294635 0.344752 0.450972 0.025 Uiso 1 1 calc R U . . .
C1J C 0.1399(4) 0.2876(3) 0.4103(3) 0.0198(15) Uani 1 1 d . . . . .
C2J C 0.2123(4) 0.1870(3) 0.4544(3) 0.0208(15) Uani 1 1 d . . . . .
C3J C 0.2562(4) 0.2737(3) 0.4481(3) 0.0172(15) Uani 1 1 d . . . . .
C4J C 0.0633(4) 0.4141(3) 0.3570(3) 0.0216(16) Uani 1 1 d . . . . .
C5J C 0.0416(4) 0.4569(3) 0.3992(3) 0.0302(18) Uani 1 1 d . . . . .
H5JA H 0.019577 0.444293 0.436901 0.036 Uiso 1 1 calc R U . . .
C6J C 0.0515(4) 0.5178(3) 0.3872(3) 0.0316(18) Uani 1 1 d . . . . .
H6JA H 0.038589 0.545813 0.417296 0.038 Uiso 1 1 calc R U . . .
C7J C 0.0795(4) 0.5389(3) 0.3329(3) 0.0250(16) Uani 1 1 d . . . . .
C8J C 0.0996(5) 0.4964(4) 0.2906(3) 0.0341(19) Uani 1 1 d . . . . .
H8JA H 0.118995 0.510093 0.252534 0.041 Uiso 1 1 calc R U . . .
C9J C 0.0923(5) 0.4337(4) 0.3025(3) 0.0325(18) Uani 1 1 d . . . . .
H9JA H 0.107364 0.404807 0.272762 0.039 Uiso 1 1 calc R U . . .
C10J C 0.0886(5) 0.6065(3) 0.3197(3) 0.0380(19) Uani 1 1 d . . . . .
H11K H 0.094116 0.618139 0.277996 0.057 Uiso 1 1 calc R U . . .
H11L H 0.140016 0.604120 0.334285 0.057 Uiso 1 1 calc R U . . .
H11M H 0.037737 0.641051 0.338106 0.057 Uiso 1 1 calc R U . . .
C11J C 0.2893(4) 0.0728(3) 0.5000(3) 0.0191(15) Uani 1 1 d . . . . .
H11N H 0.345016 0.077944 0.484072 0.023 Uiso 1 1 calc R U . . .
C12J C 0.2970(4) 0.0024(3) 0.4913(3) 0.0274(16) Uani 1 1 d . . . . .
H14L H 0.311122 -0.003998 0.450298 0.041 Uiso 1 1 calc R U . . .
H14M H 0.242261 -0.002878 0.506057 0.041 Uiso 1 1 calc R U . . .
H14N H 0.342553 -0.031167 0.512115 0.041 Uiso 1 1 calc R U . . .
C13J C 0.2708(5) 0.0825(3) 0.5639(3) 0.0326(18) Uani 1 1 d . . . . .
H14O H 0.267503 0.127456 0.569149 0.049 Uiso 1 1 calc R U . . .
H14P H 0.317090 0.048229 0.583694 0.049 Uiso 1 1 calc R U . . .
H14Q H 0.216016 0.077907 0.579925 0.049 Uiso 1 1 calc R U . . .
C14J C 0.3805(4) 0.2664(3) 0.4934(3) 0.0275(17) Uani 1 1 d . . . . .
H14R H 0.366857 0.232565 0.522989 0.033 Uiso 1 1 calc R U . . .
C15J C 0.4586(4) 0.2293(4) 0.4527(3) 0.041(2) Uani 1 1 d . . . . .
H17C H 0.446794 0.196238 0.435261 0.062 Uiso 1 1 calc R U . . .
H17D H 0.507899 0.205966 0.474054 0.062 Uiso 1 1 calc R U . . .
H17E H 0.471558 0.261562 0.422585 0.062 Uiso 1 1 calc R U . . .
C16J C 0.3950(5) 0.3169(3) 0.5242(3) 0.037(2) Uani 1 1 d . . . . .
H17F H 0.340923 0.342996 0.546606 0.056 Uiso 1 1 calc R U . . .
H17G H 0.414769 0.347398 0.495820 0.056 Uiso 1 1 calc R U . . .
H17H H 0.438512 0.292696 0.549954 0.056 Uiso 1 1 calc R U . . .
S1K S 0.09048(11) 0.24283(9) 0.88493(8) 0.0267(4) Uani 1 1 d . . . . .
N1K N 0.0583(3) 0.3474(3) 0.9378(2) 0.0191(12) Uani 1 1 d . . . . .
N2K N 0.1626(3) 0.3708(3) 0.9775(2) 0.0208(13) Uani 1 1 d . . . . .
N3K N 0.2040(3) 0.2686(3) 0.9323(2) 0.0216(13) Uani 1 1 d . . . . .
N4K N 0.0214(3) 0.4450(3) 0.9792(2) 0.0252(14) Uani 1 1 d . . . . .
H4KA H -0.030138 0.454606 0.970007 0.030 Uiso 1 1 calc R U . . .
N5K N 0.2982(3) 0.2884(3) 0.9774(2) 0.0246(14) Uani 1 1 d . . . . .
H5KB H 0.335309 0.249747 0.965503 0.030 Uiso 1 1 calc R U . . .
C1K C 0.1233(4) 0.2911(3) 0.9227(3) 0.0213(16) Uani 1 1 d . . . . .
C2K C 0.0829(4) 0.3868(3) 0.9647(3) 0.0190(15) Uani 1 1 d . . . . .
C3K C 0.2194(4) 0.3107(3) 0.9625(3) 0.0212(16) Uani 1 1 d . . . . .
C4K C 0.1891(4) 0.1788(3) 0.8615(3) 0.0205(16) Uani 1 1 d . . . . .
C5K C 0.2341(4) 0.1261(3) 0.8990(3) 0.0210(15) Uani 1 1 d . . . . .
H5KA H 0.213484 0.125064 0.938925 0.025 Uiso 1 1 calc R U . . .
C6K C 0.3073(4) 0.0759(3) 0.8790(3) 0.0271(17) Uani 1 1 d . . . . .
H6KA H 0.338089 0.041045 0.905502 0.033 Uiso 1 1 calc R U . . .
C7K C 0.3379(4) 0.0744(3) 0.8215(3) 0.0276(17) Uani 1 1 d . . . . .
C8K C 0.2933(4) 0.1263(3) 0.7836(3) 0.0276(17) Uani 1 1 d . . . . .
H8KA H 0.313814 0.126284 0.743714 0.033 Uiso 1 1 calc R U . . .
C9K C 0.2188(4) 0.1784(3) 0.8033(3) 0.0264(17) Uani 1 1 d . . . . .
H9KA H 0.188454 0.213633 0.776876 0.032 Uiso 1 1 calc R U . . .
C10K C 0.4198(4) 0.0193(3) 0.7997(3) 0.042(2) Uani 1 1 d . . . . .
H11O H 0.434156 -0.019060 0.829120 0.064 Uiso 1 1 calc R U . . .
H11P H 0.466538 0.036234 0.790991 0.064 Uiso 1 1 calc R U . . .
H11Q H 0.411947 0.004753 0.764754 0.064 Uiso 1 1 calc R U . . .
C11K C 0.0333(4) 0.4940(3) 1.0092(3) 0.0210(15) Uani 1 1 d . . . . .
H11R H 0.071307 0.468886 1.039409 0.025 Uiso 1 1 calc R U . . .
C12K C -0.0535(4) 0.5366(3) 1.0386(3) 0.0312(18) Uani 1 1 d . . . . .
H14S H -0.077956 0.507558 1.065339 0.047 Uiso 1 1 calc R U . . .
H14T H -0.092090 0.560721 1.009624 0.047 Uiso 1 1 calc R U . . .
H14U H -0.046867 0.569279 1.059735 0.047 Uiso 1 1 calc R U . . .
C13K C 0.0757(4) 0.5369(3) 0.9686(3) 0.0335(19) Uani 1 1 d . . . . .
H14V H 0.132075 0.507742 0.950936 0.050 Uiso 1 1 calc R U . . .
H14W H 0.082879 0.568977 0.990186 0.050 Uiso 1 1 calc R U . . .
H14X H 0.039371 0.561648 0.938604 0.050 Uiso 1 1 calc R U . . .
C14K C 0.3275(4) 0.3227(4) 1.0117(3) 0.0270(17) Uani 1 1 d . . . . .
H14Y H 0.276501 0.352032 1.036262 0.032 Uiso 1 1 calc R U . . .
C15K C 0.3700(5) 0.3669(4) 0.9737(3) 0.045(2) Uani 1 1 d . . . . .
H17I H 0.329209 0.399881 0.949256 0.067 Uiso 1 1 calc R U . . .
H17J H 0.420599 0.338839 0.949606 0.067 Uiso 1 1 calc R U . . .
H17K H 0.387812 0.390643 0.997836 0.067 Uiso 1 1 calc R U . . .
C16K C 0.3884(4) 0.2707(4) 1.0507(3) 0.041(2) Uani 1 1 d . . . . .
H17L H 0.359987 0.241716 1.073398 0.062 Uiso 1 1 calc R U . . .
H17M H 0.404256 0.293782 1.076494 0.062 Uiso 1 1 calc R U . . .
H17N H 0.440344 0.243122 1.027250 0.062 Uiso 1 1 calc R U . . .
S1L S -0.13600(11) 0.58704(9) 0.87587(8) 0.0275(4) Uani 1 1 d . . . . .
N1L N -0.1439(3) 0.4759(3) 0.9310(2) 0.0194(12) Uani 1 1 d . . . . .
N2L N -0.2741(3) 0.4573(3) 0.9691(2) 0.0183(12) Uani 1 1 d . . . . .
N3L N -0.2788(3) 0.5652(3) 0.9214(2) 0.0186(13) Uani 1 1 d . . . . .
N4L N -0.1390(3) 0.3719(3) 0.9706(2) 0.0209(13) Uani 1 1 d . . . . .
H4LA H -0.083125 0.359173 0.960299 0.025 Uiso 1 1 calc R U . . .
N5L N -0.4014(3) 0.5504(3) 0.9657(2) 0.0208(13) Uani 1 1 d . . . . .
H5LB H -0.427515 0.593416 0.954871 0.025 Uiso 1 1 calc R U . . .
C1L C -0.1940(4) 0.5376(3) 0.9133(3) 0.0185(15) Uani 1 1 d . . . . .
C2L C -0.1881(4) 0.4370(3) 0.9568(3) 0.0190(15) Uani 1 1 d . . . . .
C3L C -0.3158(4) 0.5233(3) 0.9517(3) 0.0179(15) Uani 1 1 d . . . . .
C4L C -0.2195(4) 0.6651(3) 0.8605(3) 0.0204(15) Uani 1 1 d . . . . .
C5L C -0.2656(4) 0.7069(3) 0.9027(3) 0.0259(17) Uani 1 1 d . . . . .
H5LA H -0.252820 0.694046 0.941048 0.031 Uiso 1 1 calc R U . . .
C6L C -0.3308(4) 0.7677(3) 0.8895(3) 0.0276(17) Uani 1 1 d . . . . .
H6LA H -0.361983 0.796289 0.919119 0.033 Uiso 1 1 calc R U . . .
C7L C -0.3514(4) 0.7876(3) 0.8347(3) 0.0258(17) Uani 1 1 d . . . . .
C8L C -0.3048(4) 0.7450(3) 0.7926(3) 0.0311(18) Uani 1 1 d . . . . .
H8LA H -0.317816 0.757972 0.754229 0.037 Uiso 1 1 calc R U . . .
C9L C -0.2395(4) 0.6838(4) 0.8050(3) 0.0322(18) Uani 1 1 d . . . . .
H9LA H -0.208676 0.654986 0.775515 0.039 Uiso 1 1 calc R U . . .
C10L C -0.4219(4) 0.8550(3) 0.8208(3) 0.0339(18) Uani 1 1 d . . . . .
H11S H -0.415549 0.867620 0.779308 0.051 Uiso 1 1 calc R U . . .
H11T H -0.417653 0.889497 0.841021 0.051 Uiso 1 1 calc R U . . .
H11U H -0.478178 0.851510 0.833177 0.051 Uiso 1 1 calc R U . . .
C11L C -0.1715(4) 0.3211(3) 1.0014(3) 0.0228(16) Uani 1 1 d . . . . .
H11V H -0.224865 0.326659 0.985905 0.027 Uiso 1 1 calc R U . . .
C12L C -0.1060(4) 0.2522(3) 0.9910(3) 0.0295(17) Uani 1 1 d . . . . .
H14Z H -0.092711 0.247751 0.949575 0.044 Uiso 1 1 calc R U . . .
H17O H -0.128844 0.218118 1.010050 0.044 Uiso 1 1 calc R U . . .
H17P H -0.053462 0.245636 1.006440 0.044 Uiso 1 1 calc R U . . .
C13L C -0.1940(4) 0.3295(3) 1.0654(3) 0.0313(18) Uani 1 1 d . . . . .
H17Q H -0.236011 0.375155 1.071179 0.047 Uiso 1 1 calc R U . . .
H17R H -0.141897 0.322329 1.081605 0.047 Uiso 1 1 calc R U . . .
H17S H -0.218619 0.296477 1.084494 0.047 Uiso 1 1 calc R U . . .
C14L C -0.4545(4) 0.5144(3) 0.9972(3) 0.0245(16) Uani 1 1 d . . . . .
H17T H -0.421519 0.480647 1.026608 0.029 Uiso 1 1 calc R U . . .
C15L C -0.4753(5) 0.4772(4) 0.9565(3) 0.039(2) Uani 1 1 d . . . . .
H17U H -0.421788 0.444417 0.938737 0.058 Uiso 1 1 calc R U . . .
H17V H -0.505641 0.509603 0.926491 0.058 Uiso 1 1 calc R U . . .
H17W H -0.511793 0.453708 0.977861 0.058 Uiso 1 1 calc R U . . .
C16L C -0.5348(4) 0.5648(3) 1.0282(3) 0.0338(19) Uani 1 1 d . . . . .
H17X H -0.518052 0.589717 1.051748 0.051 Uiso 1 1 calc R U . . .
H17Y H -0.568228 0.540616 1.052868 0.051 Uiso 1 1 calc R U . . .
H17Z H -0.569855 0.596401 0.999858 0.051 Uiso 1 1 calc R U . . .
S1M S 0.85194(11) 0.09576(9) 0.87139(8) 0.0313(5) Uani 1 1 d . . . . .
N1M N 0.8516(3) -0.0152(3) 0.9285(2) 0.0201(13) Uani 1 1 d . . . . .
N2M N 0.7261(3) -0.0386(3) 0.9699(2) 0.0183(12) Uani 1 1 d . . . . .
N3M N 0.7126(3) 0.0700(3) 0.9207(2) 0.0205(13) Uani 1 1 d . . . . .
N4M N 0.8634(3) -0.1173(3) 0.9764(2) 0.0218(13) Uani 1 1 d . . . . .
H4MA H 0.918522 -0.130502 0.963124 0.026 Uiso 1 1 calc R U . . .
N5M N 0.5946(3) 0.0483(3) 0.9668(2) 0.0253(14) Uani 1 1 d . . . . .
H5MB H 0.564570 0.091070 0.957572 0.030 Uiso 1 1 calc R U . . .
C1M C 0.7974(4) 0.0452(3) 0.9110(3) 0.0210(15) Uani 1 1 d . . . . .
C2M C 0.8118(4) -0.0560(3) 0.9579(3) 0.0185(15) Uani 1 1 d . . . . .
C3M C 0.6797(4) 0.0255(3) 0.9521(3) 0.0201(15) Uani 1 1 d . . . . .
C4M C 0.7667(4) 0.1750(3) 0.8604(3) 0.0224(16) Uani 1 1 d . . . . .
C5M C 0.7248(5) 0.2142(4) 0.9048(3) 0.0330(18) Uani 1 1 d . . . . .
H5MA H 0.740848 0.198616 0.942201 0.040 Uiso 1 1 calc R U . . .
C6M C 0.6598(5) 0.2758(4) 0.8960(3) 0.0339(19) Uani 1 1 d . . . . .
H6MA H 0.631818 0.302474 0.927259 0.041 Uiso 1 1 calc R U . . .
C7M C 0.6350(4) 0.2993(3) 0.8421(3) 0.0224(16) Uani 1 1 d . . . . .
C8M C 0.6775(4) 0.2596(3) 0.7978(3) 0.0300(18) Uani 1 1 d . . . . .
H8MA H 0.661471 0.275142 0.760411 0.036 Uiso 1 1 calc R U . . .
C9M C 0.7433(5) 0.1972(4) 0.8064(3) 0.0335(19) Uani 1 1 d . . . . .
H9MA H 0.771629 0.170377 0.775307 0.040 Uiso 1 1 calc R U . . .
C10M C 0.5638(4) 0.3669(3) 0.8322(3) 0.0360(19) Uani 1 1 d . . . . .
H11W H 0.551850 0.373655 0.792456 0.054 Uiso 1 1 calc R U . . .
H11X H 0.581456 0.402633 0.839351 0.054 Uiso 1 1 calc R U . . .
H11Y H 0.511826 0.368334 0.858494 0.054 Uiso 1 1 calc R U . . .
C11M C 0.8341(4) -0.1641(3) 1.0176(3) 0.0206(15) Uani 1 1 d . . . . .
H11Z H 0.780656 -0.136930 1.041661 0.025 Uiso 1 1 calc R U . . .
C12M C 0.9027(4) -0.2018(3) 1.0568(3) 0.0298(17) Uani 1 1 d . . . . .
H18A H 0.912968 -0.169414 1.076187 0.045 Uiso 1 1 calc R U . . .
H18B H 0.956194 -0.228178 1.034007 0.045 Uiso 1 1 calc R U . . .
H18C H 0.883236 -0.232192 1.085631 0.045 Uiso 1 1 calc R U . . .
C13M C 0.8127(5) -0.2114(4) 0.9884(3) 0.0343(19) Uani 1 1 d . . . . .
H18D H 0.770553 -0.185202 0.962188 0.052 Uiso 1 1 calc R U . . .
H18E H 0.788648 -0.238839 1.017454 0.052 Uiso 1 1 calc R U . . .
H18F H 0.865109 -0.240836 0.966692 0.052 Uiso 1 1 calc R U . . .
C14M C 0.5487(4) 0.0062(4) 0.9973(3) 0.0321(18) Uani 1 1 d . . . . .
H18G H 0.580514 -0.021761 1.029590 0.039 Uiso 1 1 calc R U . . .
C15M C 0.5455(5) -0.0410(4) 0.9571(4) 0.052(2) Uani 1 1 d . . . . .
H18H H 0.603733 -0.065664 0.938891 0.078 Uiso 1 1 calc R U . . .
H18I H 0.509193 -0.014618 0.927496 0.078 Uiso 1 1 calc R U . . .
H18J H 0.521367 -0.073121 0.979212 0.078 Uiso 1 1 calc R U . . .
C16M C 0.4591(4) 0.0505(4) 1.0223(3) 0.044(2) Uani 1 1 d . . . . .
H18K H 0.463400 0.080287 1.047683 0.066 Uiso 1 1 calc R U . . .
H18L H 0.429312 0.022011 1.044335 0.066 Uiso 1 1 calc R U . . .
H18M H 0.426635 0.077703 0.991101 0.066 Uiso 1 1 calc R U . . .
S1N S 0.67466(11) 0.49511(9) 0.76879(7) 0.0271(4) Uani 1 1 d . . . . .
N1N N 0.6672(3) 0.6017(3) 0.7008(2) 0.0192(12) Uani 1 1 d . . . . .
N2N N 0.7891(3) 0.6229(3) 0.6468(2) 0.0207(13) Uani 1 1 d . . . . .
N3N N 0.8085(3) 0.5177(3) 0.7042(2) 0.0212(13) Uani 1 1 d . . . . .
N4N N 0.6514(3) 0.7029(3) 0.6483(2) 0.0212(13) Uani 1 1 d . . . . .
H4NA H 0.596818 0.715485 0.662972 0.025 Uiso 1 1 calc R U . . .
N5N N 0.9202(3) 0.5345(3) 0.6439(2) 0.0293(15) Uani 1 1 d . . . . .
H5NB H 0.951218 0.493107 0.656322 0.035 Uiso 1 1 calc R U . . .
C1N C 0.7245(4) 0.5420(3) 0.7187(3) 0.0211(15) Uani 1 1 d . . . . .
C2N C 0.7047(4) 0.6409(3) 0.6660(3) 0.0194(15) Uani 1 1 d . . . . .
C3N C 0.8371(4) 0.5598(3) 0.6650(3) 0.0208(16) Uani 1 1 d . . . . .
C4N C 0.7574(4) 0.4145(3) 0.7734(3) 0.0193(15) Uani 1 1 d . . . . .
C5N C 0.7953(4) 0.3788(3) 0.7256(3) 0.0296(18) Uani 1 1 d . . . . .
H5NA H 0.777948 0.398050 0.688985 0.035 Uiso 1 1 calc R U . . .
C6N C 0.8582(5) 0.3155(4) 0.7315(3) 0.0335(19) Uani 1 1 d . . . . .
H6NA H 0.884651 0.291916 0.698268 0.040 Uiso 1 1 calc R U . . .
C7N C 0.8841(4) 0.2849(3) 0.7841(3) 0.0245(16) Uani 1 1 d . . . . .
C8N C 0.8439(4) 0.3204(3) 0.8312(3) 0.0291(17) Uani 1 1 d . . . . .
H8NA H 0.859262 0.300090 0.868044 0.035 Uiso 1 1 calc R U . . .
C9N C 0.7820(4) 0.3843(3) 0.8266(3) 0.0278(17) Uani 1 1 d . . . . .
H9NA H 0.756140 0.407836 0.859873 0.033 Uiso 1 1 calc R U . . .
C10N C 0.9541(4) 0.2171(3) 0.7897(3) 0.0352(19) Uani 1 1 d . . . . .
H18N H 0.950199 0.197613 0.829727 0.053 Uiso 1 1 calc R U . . .
H18O H 1.010009 0.221412 0.778413 0.053 Uiso 1 1 calc R U . . .
H18P H 0.948074 0.187610 0.764788 0.053 Uiso 1 1 calc R U . . .
C11N C 0.6772(4) 0.7505(3) 0.6069(3) 0.0259(17) Uani 1 1 d . . . . .
H18Q H 0.726565 0.724186 0.579457 0.031 Uiso 1 1 calc R U . . .
C12N C 0.6031(4) 0.7925(3) 0.5732(3) 0.0312(18) Uani 1 1 d . . . . .
H18R H 0.588617 0.762779 0.553208 0.047 Uiso 1 1 calc R U . . .
H18S H 0.619865 0.824680 0.544976 0.047 Uiso 1 1 calc R U . . .
H18T H 0.552896 0.816998 0.599550 0.047 Uiso 1 1 calc R U . . .
C13N C 0.7064(5) 0.7946(3) 0.6351(3) 0.0332(18) Uani 1 1 d . . . . .
H18U H 0.753874 0.766064 0.656781 0.050 Uiso 1 1 calc R U . . .
H18V H 0.658383 0.822043 0.661340 0.050 Uiso 1 1 calc R U . . .
H18W H 0.725937 0.824244 0.605512 0.050 Uiso 1 1 calc R U . . .
C14N C 0.9625(4) 0.5716(3) 0.6013(3) 0.0302(18) Uani 1 1 d . . . . .
H18X H 0.920604 0.600620 0.574464 0.036 Uiso 1 1 calc R U . . .
C15N C 0.9889(5) 0.6165(4) 0.6296(3) 0.046(2) Uani 1 1 d . . . . .
H18Y H 0.938270 0.647615 0.651466 0.069 Uiso 1 1 calc R U . . .
H18Z H 1.015090 0.642207 0.600211 0.069 Uiso 1 1 calc R U . . .
H19A H 1.030738 0.588784 0.655720 0.069 Uiso 1 1 calc R U . . .
C16N C 1.0383(4) 0.5212(4) 0.5668(3) 0.042(2) Uani 1 1 d . . . . .
H19B H 1.017688 0.494208 0.548231 0.063 Uiso 1 1 calc R U . . .
H19C H 1.079427 0.491539 0.592631 0.063 Uiso 1 1 calc R U . . .
H19D H 1.066544 0.545602 0.537508 0.063 Uiso 1 1 calc R U . . .
S1O S 0.87876(11) -0.25540(8) 1.27098(7) 0.0254(4) Uani 1 1 d . . . . .
N1O N 0.8148(3) -0.1485(3) 1.2020(2) 0.0188(12) Uani 1 1 d . . . . .
N2O N 0.6996(3) -0.1282(3) 1.1481(2) 0.0182(12) Uani 1 1 d . . . . .
N3O N 0.7574(3) -0.2337(3) 1.2051(2) 0.0213(13) Uani 1 1 d . . . . .
N4O N 0.7564(3) -0.0482(2) 1.1489(2) 0.0207(13) Uani 1 1 d . . . . .
H4OA H 0.791339 -0.035591 1.163164 0.025 Uiso 1 1 calc R U . . .
N5O N 0.6584(3) -0.2168(3) 1.1450(2) 0.0258(14) Uani 1 1 d . . . . .
H5OB H 0.662086 -0.258179 1.157509 0.031 Uiso 1 1 calc R U . . .
C1O C 0.8080(4) -0.2083(3) 1.2201(2) 0.0182(15) Uani 1 1 d . . . . .
C2O C 0.7563(4) -0.1102(3) 1.1664(3) 0.0192(15) Uani 1 1 d . . . . .
C3O C 0.7059(4) -0.1917(3) 1.1663(3) 0.0219(16) Uani 1 1 d . . . . .
C4O C 0.8747(4) -0.3366(3) 1.2747(3) 0.0189(15) Uani 1 1 d . . . . .
C5O C 0.9031(4) -0.3727(3) 1.2265(3) 0.0306(18) Uani 1 1 d . . . . .
H5OA H 0.924940 -0.354233 1.191210 0.037 Uiso 1 1 calc R U . . .
C6O C 0.8989(4) -0.4357(3) 1.2308(3) 0.0322(18) Uani 1 1 d . . . . .
H6OA H 0.915916 -0.459722 1.197648 0.039 Uiso 1 1 calc R U . . .
C7O C 0.8706(4) -0.4647(3) 1.2824(3) 0.0244(16) Uani 1 1 d . . . . .
C8O C 0.8447(4) -0.4287(3) 1.3293(3) 0.0286(17) Uani 1 1 d . . . . .
H8OA H 0.824768 -0.447744 1.365017 0.034 Uiso 1 1 calc R U . . .
C9O C 0.8470(4) -0.3648(3) 1.3258(3) 0.0253(17) Uani 1 1 d . . . . .
H9OA H 0.829178 -0.340768 1.358922 0.030 Uiso 1 1 calc R U . . .
C10O C 0.8664(4) -0.5332(3) 1.2866(3) 0.0327(18) Uani 1 1 d . . . . .
H19E H 0.880929 -0.557109 1.324113 0.049 Uiso 1 1 calc R U . . .
H19F H 0.907340 -0.558841 1.256084 0.049 Uiso 1 1 calc R U . . .
H19G H 0.808080 -0.528358 1.282397 0.049 Uiso 1 1 calc R U . . .
C11O C 0.7024(4) -0.0004(3) 1.1079(3) 0.0206(15) Uani 1 1 d . . . . .
H19H H 0.692814 -0.026512 1.080408 0.025 Uiso 1 1 calc R U . . .
C12O C 0.7499(4) 0.0426(3) 1.0742(3) 0.0295(17) Uani 1 1 d . . . . .
H19I H 0.804262 0.013655 1.054050 0.044 Uiso 1 1 calc R U . . .
H19J H 0.761615 0.067554 1.100624 0.044 Uiso 1 1 calc R U . . .
H19K H 0.714474 0.074569 1.046216 0.044 Uiso 1 1 calc R U . . .
C13O C 0.6151(4) 0.0423(3) 1.1378(3) 0.0355(19) Uani 1 1 d . . . . .
H19L H 0.587728 0.012794 1.160817 0.053 Uiso 1 1 calc R U . . .
H19M H 0.578642 0.070887 1.108941 0.053 Uiso 1 1 calc R U . . .
H19N H 0.622806 0.070838 1.162906 0.053 Uiso 1 1 calc R U . . .
C14O C 0.6006(4) -0.1797(3) 1.1021(3) 0.0261(17) Uani 1 1 d . . . . .
H19O H 0.627438 -0.151102 1.075010 0.031 Uiso 1 1 calc R U . . .
C15O C 0.5154(4) -0.1343(4) 1.1299(3) 0.043(2) Uani 1 1 d . . . . .
H19P H 0.523897 -0.101739 1.150104 0.064 Uiso 1 1 calc R U . . .
H19Q H 0.488679 -0.161382 1.157390 0.064 Uiso 1 1 calc R U . . .
H19R H 0.477863 -0.110188 1.100401 0.064 Uiso 1 1 calc R U . . .
C16O C 0.5929(5) -0.2307(4) 1.0685(3) 0.038(2) Uani 1 1 d . . . . .
H19S H 0.649928 -0.257809 1.050164 0.057 Uiso 1 1 calc R U . . .
H19T H 0.555223 -0.206926 1.038980 0.057 Uiso 1 1 calc R U . . .
H19U H 0.568411 -0.260163 1.094659 0.057 Uiso 1 1 calc R U . . .
S1P S 0.55218(11) 0.84633(9) 0.37435(8) 0.0301(5) Uani 1 1 d . . . . .
N1P N 0.6354(3) 0.7342(3) 0.4300(2) 0.0206(13) Uani 1 1 d . . . . .
N2P N 0.7632(3) 0.7102(3) 0.4717(2) 0.0214(13) Uani 1 1 d . . . . .
N3P N 0.6928(3) 0.8198(3) 0.4237(2) 0.0209(13) Uani 1 1 d . . . . .
N4P N 0.7016(3) 0.6318(2) 0.4772(2) 0.0187(12) Uani 1 1 d . . . . .
H4PA H 0.665901 0.619024 0.464098 0.022 Uiso 1 1 calc R U . . .
N5P N 0.8090(3) 0.7974(3) 0.4696(2) 0.0250(14) Uani 1 1 d . . . . .
H5PB H 0.801025 0.840226 0.460459 0.030 Uiso 1 1 calc R U . . .
C1P C 0.6376(4) 0.7946(3) 0.4139(3) 0.0210(15) Uani 1 1 d . . . . .
C2P C 0.7012(4) 0.6928(3) 0.4591(3) 0.0189(15) Uani 1 1 d . . . . .
C3P C 0.7539(4) 0.7750(3) 0.4545(3) 0.0195(15) Uani 1 1 d . . . . .
C4P C 0.5662(4) 0.9249(3) 0.3627(3) 0.0250(17) Uani 1 1 d . . . . .
C5P C 0.5475(4) 0.9641(3) 0.4071(3) 0.0296(17) Uani 1 1 d . . . . .
H5PA H 0.527537 0.949255 0.444679 0.036 Uiso 1 1 calc R U . . .
C6P C 0.5579(4) 1.0252(3) 0.3970(3) 0.0308(18) Uani 1 1 d . . . . .
H6PA H 0.545565 1.051989 0.427966 0.037 Uiso 1 1 calc R U . . .
C7P C 0.5859(4) 1.0481(3) 0.3424(3) 0.0233(16) Uani 1 1 d . . . . .
C8P C 0.6032(4) 1.0085(4) 0.2986(3) 0.0300(18) Uani 1 1 d . . . . .
H8PA H 0.621664 1.023772 0.260823 0.036 Uiso 1 1 calc R U . . .
C9P C 0.5943(4) 0.9465(3) 0.3082(3) 0.0289(17) Uani 1 1 d . . . . .
H9PA H 0.607430 0.919351 0.277366 0.035 Uiso 1 1 calc R U . . .
C10P C 0.5951(4) 1.1153(3) 0.3314(3) 0.0352(19) Uani 1 1 d . . . . .
H19V H 0.616088 1.122836 0.290789 0.053 Uiso 1 1 calc R U . . .
H19W H 0.636160 1.115831 0.355205 0.053 Uiso 1 1 calc R U . . .
H19X H 0.539122 1.151027 0.341202 0.053 Uiso 1 1 calc R U . . .
C11P C 0.7573(4) 0.5840(3) 0.5177(3) 0.0207(15) Uani 1 1 d . . . . .
H19Y H 0.772195 0.610623 0.541933 0.025 Uiso 1 1 calc R U . . .
C12P C 0.7076(4) 0.5460(3) 0.5572(3) 0.0339(18) Uani 1 1 d . . . . .
H19Z H 0.656549 0.578027 0.577945 0.051 Uiso 1 1 calc R U . . .
H1:A H 0.744206 0.514391 0.584714 0.051 Uiso 1 1 calc R U . . .
H1:B H 0.689826 0.520934 0.534318 0.051 Uiso 1 1 calc R U . . .
C13P C 0.8401(4) 0.5366(3) 0.4885(3) 0.0327(18) Uani 1 1 d . . . . .
H1:C H 0.872342 0.562516 0.465182 0.049 Uiso 1 1 calc R U . . .
H1:D H 0.827426 0.510442 0.463648 0.049 Uiso 1 1 calc R U . . .
H1:E H 0.874505 0.505819 0.517486 0.049 Uiso 1 1 calc R U . . .
C14P C 0.8816(4) 0.7556(4) 0.5002(3) 0.0320(18) Uani 1 1 d . . . . .
H1:F H 0.861403 0.727560 0.532511 0.038 Uiso 1 1 calc R U . . .
C15P C 0.9532(5) 0.7081(4) 0.4601(4) 0.053(2) Uani 1 1 d . . . . .
H1:G H 0.929787 0.681694 0.443119 0.080 Uiso 1 1 calc R U . . .
H1:H H 0.999280 0.677659 0.482090 0.080 Uiso 1 1 calc R U . . .
H1:I H 0.976273 0.734764 0.429515 0.080 Uiso 1 1 calc R U . . .
C16P C 0.9127(5) 0.8004(4) 0.5252(3) 0.048(2) Uani 1 1 d . . . . .
H1:J H 0.865198 0.829967 0.550379 0.072 Uiso 1 1 calc R U . . .
H1:K H 0.933456 0.827797 0.494084 0.072 Uiso 1 1 calc R U . . .
H1:L H 0.959595 0.772441 0.547519 0.072 Uiso 1 1 calc R U . . .
S1SA S 0.80989(10) 0.96591(8) 0.37305(7) 0.0235(4) Uani 1 1 d . . . . .
O1SA O 0.8187(3) 0.9348(2) 0.43414(18) 0.0310(12) Uani 1 1 d . . . . .
C1SA C 0.9136(4) 0.9661(3) 0.3435(3) 0.0250(17) Uani 1 1 d . . . . .
H1SA H 0.925370 0.998674 0.361702 0.037 Uiso 1 1 calc R U . . .
H1SB H 0.915131 0.978876 0.302063 0.037 Uiso 1 1 calc R U . . .
H1SC H 0.957193 0.921028 0.350626 0.037 Uiso 1 1 calc R U . . .
C2SA C 0.8117(5) 0.9024(3) 0.3335(3) 0.0334(19) Uani 1 1 d . . . . .
H2SA H 0.760724 0.891229 0.347345 0.050 Uiso 1 1 calc R U . . .
H2SB H 0.863626 0.862086 0.338601 0.050 Uiso 1 1 calc R U . . .
H2SC H 0.811800 0.918789 0.292678 0.050 Uiso 1 1 calc R U . . .
S1SB S 0.47775(11) 0.21347(9) 0.86683(7) 0.0250(4) Uani 1 1 d . . . . .
O1SB O 0.4683(3) 0.1824(2) 0.92780(18) 0.0317(12) Uani 1 1 d . . . . .
C1SB C 0.5587(4) 0.1488(4) 0.8276(3) 0.042(2) Uani 1 1 d . . . . .
H1SD H 0.613507 0.135920 0.842483 0.063 Uiso 1 1 calc R U . . .
H1SE H 0.564772 0.165260 0.786911 0.063 Uiso 1 1 calc R U . . .
H1SF H 0.542462 0.109444 0.831888 0.063 Uiso 1 1 calc R U . . .
C2SB C 0.3883(4) 0.2146(4) 0.8373(3) 0.0299(18) Uani 1 1 d . . . . .
H2SD H 0.335163 0.247458 0.855353 0.045 Uiso 1 1 calc R U . . .
H2SE H 0.385330 0.169694 0.844379 0.045 Uiso 1 1 calc R U . . .
H2SF H 0.395125 0.227219 0.795767 0.045 Uiso 1 1 calc R U . . .
S1SC S 0.04899(11) 0.86786(9) 0.75114(7) 0.0239(4) Uani 1 1 d . . . . .
O1SC O 0.0543(3) 0.8952(2) 0.68861(18) 0.0306(12) Uani 1 1 d . . . . .
C1SC C 0.1374(4) 0.8742(3) 0.7758(3) 0.0280(17) Uani 1 1 d . . . . .
H1SG H 0.191131 0.841244 0.758478 0.042 Uiso 1 1 calc R U . . .
H1SH H 0.132604 0.865123 0.817747 0.042 Uiso 1 1 calc R U . . .
H1SI H 0.137374 0.919753 0.764895 0.042 Uiso 1 1 calc R U . . .
C2SC C -0.0340(4) 0.9325(4) 0.7895(3) 0.0361(19) Uani 1 1 d . . . . .
H2SG H -0.089264 0.941094 0.776799 0.054 Uiso 1 1 calc R U . . .
H2SH H -0.021815 0.973837 0.782029 0.054 Uiso 1 1 calc R U . . .
H2SI H -0.036740 0.918126 0.830738 0.054 Uiso 1 1 calc R U . . .
S1SD S 0.30978(11) 0.46614(9) 0.36117(7) 0.0274(4) Uani 1 1 d . . . . .
O1SD O 0.3119(3) 0.4403(2) 0.42406(18) 0.0306(12) Uani 1 1 d . . . . .
C1SD C 0.4167(4) 0.4618(4) 0.3345(3) 0.0330(18) Uani 1 1 d . . . . .
H1SJ H 0.426997 0.497362 0.349281 0.049 Uiso 1 1 calc R U . . .
H1SK H 0.423629 0.467885 0.292441 0.049 Uiso 1 1 calc R U . . .
H1SL H 0.458098 0.417657 0.347259 0.049 Uiso 1 1 calc R U . . .
C2SD C 0.3119(5) 0.4001(4) 0.3251(3) 0.039(2) Uani 1 1 d . . . . .
H2SJ H 0.260828 0.389308 0.339907 0.058 Uiso 1 1 calc R U . . .
H2SK H 0.363727 0.360180 0.331385 0.058 Uiso 1 1 calc R U . . .
H2SL H 0.312200 0.414214 0.283814 0.058 Uiso 1 1 calc R U . . .
S1SE S -0.52310(11) 0.71849(9) 0.86814(7) 0.0215(5) Uani 0.953(3) 1 d D U P A 1
O1SE O -0.5306(3) 0.6930(3) 0.9310(2) 0.0279(14) Uani 0.953(3) 1 d D U P A 1
C1SE C -0.6107(4) 0.7115(4) 0.8415(3) 0.0246(18) Uani 0.953(3) 1 d D U P A 1
H1SP H -0.665235 0.742166 0.860076 0.037 Uiso 0.953(3) 1 calc R U P A 1
H1SQ H -0.608187 0.665028 0.849866 0.037 Uiso 0.953(3) 1 calc R U P A 1
H1SR H -0.606560 0.723385 0.799824 0.037 Uiso 0.953(3) 1 calc R U P A 1
C2SE C -0.4392(4) 0.6543(4) 0.8314(3) 0.031(2) Uani 0.953(3) 1 d D U P A 1
H2SP H -0.384917 0.645725 0.845515 0.046 Uiso 0.953(3) 1 calc R U P A 1
H2SQ H -0.434437 0.668576 0.790157 0.046 Uiso 0.953(3) 1 calc R U P A 1
H2SR H -0.451466 0.613032 0.838165 0.046 Uiso 0.953(3) 1 calc R U P A 1
S1SK S -0.535(2) 0.6492(17) 0.8685(15) 0.022(3) Uani 0.047(3) 1 d D U P A 2
O1SK O -0.550(8) 0.685(6) 0.922(3) 0.026(7) Uani 0.047(3) 1 d D U P A 2
C1SK C -0.589(8) 0.714(6) 0.816(4) 0.026(7) Uani 0.047(3) 1 d D U P A 2
H1SS H -0.621948 0.697423 0.796767 0.039 Uiso 0.047(3) 1 d R U P A 2
H1ST H -0.546906 0.726191 0.788388 0.039 Uiso 0.047(3) 1 d R U P A 2
H1SU H -0.628687 0.753603 0.835881 0.039 Uiso 0.047(3) 1 d R U P A 2
C2SK C -0.429(4) 0.635(9) 0.837(6) 0.031(7) Uani 0.047(3) 1 d D U P A 2
H2SS H -0.391724 0.588607 0.849173 0.047 Uiso 0.047(3) 1 d R U P A 2
H2ST H -0.408836 0.666901 0.848034 0.047 Uiso 0.047(3) 1 d R U P A 2
H2SU H -0.426926 0.639531 0.794865 0.047 Uiso 0.047(3) 1 d R U P A 2
S1SF S 0.14666(11) 1.11214(9) 0.25150(7) 0.0249(4) Uani 1 1 d . . . . .
O1SF O 0.1434(3) 1.1424(2) 0.19005(18) 0.0308(12) Uani 1 1 d . . . . .
C1SF C 0.0388(4) 1.1210(3) 0.2785(3) 0.0261(17) Uani 1 1 d . . . . .
H1SM H 0.022219 1.091899 0.259369 0.039 Uiso 1 1 calc R U . . .
H1SN H 0.000361 1.168084 0.271078 0.039 Uiso 1 1 calc R U . . .
H1SO H 0.034274 1.108024 0.320000 0.039 Uiso 1 1 calc R U . . .
C2SF C 0.1530(5) 1.1738(4) 0.2907(3) 0.0337(19) Uani 1 1 d . . . . .
H2SM H 0.205694 1.182208 0.275684 0.051 Uiso 1 1 calc R U . . .
H2SN H 0.153843 1.157146 0.331419 0.051 Uiso 1 1 calc R U . . .
H2SO H 0.102936 1.215820 0.286395 0.051 Uiso 1 1 calc R U . . .
S1SG S 0.63635(12) 0.62521(10) 0.25167(8) 0.0231(5) Uani 0.883(3) 1 d D U P B 1
O1SG O 0.6302(5) 0.6565(8) 0.1907(3) 0.031(2) Uani 0.883(3) 1 d D U P B 1
C1SG C 0.6318(6) 0.6899(4) 0.2924(4) 0.029(3) Uani 0.883(3) 1 d D U P B 1
H1SV H 0.680990 0.703336 0.278010 0.044 Uiso 0.883(3) 1 calc R U P B 1
H1SW H 0.633797 0.672757 0.332950 0.044 Uiso 0.883(3) 1 calc R U P B 1
H1SX H 0.578266 0.729044 0.288368 0.044 Uiso 0.883(3) 1 calc R U P B 1
C2SG C 0.5320(11) 0.6251(9) 0.2789(7) 0.027(2) Uani 0.883(3) 1 d D U P B 1
H2SV H 0.521743 0.591891 0.260543 0.040 Uiso 0.883(3) 1 calc R U P B 1
H2SW H 0.488639 0.669982 0.270475 0.040 Uiso 0.883(3) 1 calc R U P B 1
H2SX H 0.528177 0.613331 0.320503 0.040 Uiso 0.883(3) 1 calc R U P B 1
S1SJ S 0.5630(9) 0.6897(7) 0.2464(6) 0.029(2) Uani 0.117(3) 1 d D U P B 2
O1SJ O 0.608(5) 0.665(6) 0.189(2) 0.029(6) Uani 0.117(3) 1 d D U P B 2
C1SJ C 0.651(4) 0.665(4) 0.288(3) 0.031(7) Uani 0.117(3) 1 d D U P B 2
H1SY H 0.682216 0.695699 0.275976 0.046 Uiso 0.117(3) 1 d R U P B 2
H1SZ H 0.690502 0.618886 0.281055 0.046 Uiso 0.117(3) 1 d R U P B 2
H1TA H 0.628904 0.667344 0.328697 0.046 Uiso 0.117(3) 1 d R U P B 2
C2SJ C 0.524(9) 0.626(7) 0.281(5) 0.026(6) Uani 0.117(3) 1 d D U P B 2
H2SY H 0.486989 0.620092 0.257394 0.039 Uiso 0.117(3) 1 d R U P B 2
H2SZ H 0.490193 0.640599 0.318541 0.039 Uiso 0.117(3) 1 d R U P B 2
H2TA H 0.572252 0.583876 0.287805 0.039 Uiso 0.117(3) 1 d R U P B 2
S1SH S 1.04972(17) 0.37190(14) 0.74980(12) 0.0239(8) Uani 0.631(4) 1 d D U P C
1
O1SH O 1.0533(15) 0.4046(11) 0.6896(5) 0.026(4) Uani 0.631(4) 1 d D U P C 1
C1SH C 1.1379(15) 0.375(2) 0.7778(14) 0.028(3) Uani 0.631(4) 1 d D U P C 1
H1TB H 1.191902 0.344184 0.758904 0.043 Uiso 0.631(4) 1 calc R U P C 1
H1TC H 1.133101 0.361957 0.819274 0.043 Uiso 0.631(4) 1 calc R U P C 1
H1TD H 1.137148 0.421190 0.770756 0.043 Uiso 0.631(4) 1 calc R U P C 1
C2SH C 0.9671(15) 0.433(2) 0.7925(13) 0.037(7) Uani 0.631(4) 1 d D U P C 1
H2TB H 0.911572 0.444314 0.779297 0.056 Uiso 0.631(4) 1 calc R U P C 1
H2TC H 0.979986 0.474146 0.788747 0.056 Uiso 0.631(4) 1 calc R U P C 1
H2TD H 0.964682 0.414890 0.832888 0.056 Uiso 0.631(4) 1 calc R U P C 1
S1SI S 1.0585(3) 0.4384(2) 0.7473(2) 0.0281(12) Uani 0.369(4) 1 d D U P C 2
O1SI O 1.067(3) 0.4190(19) 0.6878(8) 0.022(5) Uani 0.369(4) 1 d D U P C 2
C1SI C 1.142(3) 0.372(4) 0.781(2) 0.027(4) Uani 0.369(4) 1 d D U P C 2
H1TE H 1.197791 0.370984 0.761028 0.040 Uiso 0.369(4) 1 d R U P C 2
H1TF H 1.136855 0.328744 0.778399 0.040 Uiso 0.369(4) 1 d R U P C 2
H1TG H 1.136329 0.379245 0.821111 0.040 Uiso 0.369(4) 1 d R U P C 2
C2SI C 0.971(2) 0.420(4) 0.788(2) 0.031(7) Uani 0.369(4) 1 d D U P C 2
H2TE H 0.916876 0.449875 0.773880 0.046 Uiso 0.369(4) 1 d R U P C 2
H2TF H 0.967315 0.426085 0.828836 0.046 Uiso 0.369(4) 1 d R U P C 2
H2TG H 0.979298 0.372796 0.785175 0.046 Uiso 0.369(4) 1 d R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
S1A C4A 1.768(6) . ?
S1A C1A 1.779(6) . ?
N1A C1A 1.331(7) . ?
N1A C2A 1.355(7) . ?
N2A C2A 1.341(7) . ?
N2A C3A 1.357(8) . ?
N3A C1A 1.310(7) . ?
N3A C3A 1.349(8) . ?
N4A C2A 1.343(7) . ?
N4A C11A 1.469(7) . ?
N4A H4AA 0.8800 . ?
N5A C3A 1.336(7) . ?
N5A C14A 1.463(8) . ?
N5A H5AB 0.8800 . ?
C4A C5A 1.384(8) . ?
C4A C9A 1.393(8) . ?
C5A C6A 1.391(9) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.369(9) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.390(9) . ?
C7A C10A 1.513(8) . ?
C8A C9A 1.377(8) . ?
C8A H8AA 0.9500 . ?
C9A H9AA 0.9500 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C12A 1.507(8) . ?
C11A C13A 1.532(8) . ?
C11A H11A 1.0000 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C16A 1.504(9) . ?
C14A C15A 1.527(9) . ?
C14A H14A 1.0000 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
S1B C1B 1.770(6) . ?
S1B C4B 1.772(6) . ?
N1B C1B 1.323(7) . ?
N1B C2B 1.358(7) . ?
N2B C3B 1.341(8) . ?
N2B C2B 1.344(7) . ?
N3B C1B 1.317(7) . ?
N3B C3B 1.370(7) . ?
N4B C2B 1.342(8) . ?
N4B C11B 1.472(7) . ?
N4B H4BA 0.8800 . ?
N5B C3B 1.341(7) . ?
N5B C14B 1.461(8) . ?
N5B H5BB 0.8800 . ?
C4B C9B 1.386(9) . ?
C4B C5B 1.391(8) . ?
C5B C6B 1.378(9) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.381(9) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.408(9) . ?
C7B C10B 1.504(9) . ?
C8B C9B 1.373(9) . ?
C8B H8BA 0.9500 . ?
C9B H9BA 0.9500 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.517(8) . ?
C11B C13B 1.526(8) . ?
C11B H11B 1.0000 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C15B 1.523(9) . ?
C14B C16B 1.524(8) . ?
C14B H14B 1.0000 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
S1C C1C 1.764(6) . ?
S1C C4C 1.764(7) . ?
N1C C1C 1.331(7) . ?
N1C C2C 1.348(7) . ?
N2C C3C 1.339(7) . ?
N2C C2C 1.342(7) . ?
N3C C1C 1.320(7) . ?
N3C C3C 1.351(8) . ?
N4C C2C 1.344(7) . ?
N4C C11C 1.464(7) . ?
N4C H4CA 0.8800 . ?
N5C C3C 1.342(7) . ?
N5C C14C 1.462(8) . ?
N5C H5CB 0.8800 . ?
C4C C9C 1.384(8) . ?
C4C C5C 1.393(8) . ?
C5C C6C 1.371(8) . ?
C5C H5CA 0.9500 . ?
C6C C7C 1.391(8) . ?
C6C H6CA 0.9500 . ?
C7C C8C 1.384(8) . ?
C7C C10C 1.511(8) . ?
C8C C9C 1.388(8) . ?
C8C H8CA 0.9500 . ?
C9C H9CA 0.9500 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C11C C13C 1.507(8) . ?
C11C C12C 1.521(8) . ?
C11C H11C 1.0000 . ?
C12C H12G 0.9800 . ?
C12C H12H 0.9800 . ?
C12C H12I 0.9800 . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C14C C15C 1.488(10) . ?
C14C C16C 1.504(10) . ?
C14C H14C 1.0000 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
S1D C4D 1.777(6) . ?
S1D C1D 1.778(6) . ?
N1D C1D 1.335(7) . ?
N1D C2D 1.356(7) . ?
N2D C3D 1.340(7) . ?
N2D C2D 1.346(7) . ?
N3D C1D 1.314(7) . ?
N3D C3D 1.352(7) . ?
N4D C2D 1.342(7) . ?
N4D C11D 1.450(8) . ?
N4D H4DA 0.8800 . ?
N5D C3D 1.350(7) . ?
N5D C14D 1.467(8) . ?
N5D H5DB 0.8800 . ?
C4D C9D 1.375(8) . ?
C4D C5D 1.375(8) . ?
C5D C6D 1.375(8) . ?
C5D H5DA 0.9500 . ?
C6D C7D 1.391(9) . ?
C6D H6DA 0.9500 . ?
C7D C8D 1.392(9) . ?
C7D C10D 1.510(8) . ?
C8D C9D 1.381(8) . ?
C8D H8DA 0.9500 . ?
C9D H9DA 0.9500 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
C11D C12D 1.517(8) . ?
C11D C13D 1.533(9) . ?
C11D H11D 1.0000 . ?
C12D H12J 0.9800 . ?
C12D H12K 0.9800 . ?
C12D H12L 0.9800 . ?
C13D H13J 0.9800 . ?
C13D H13K 0.9800 . ?
C13D H13L 0.9800 . ?
C14D C16D 1.521(8) . ?
C14D C15D 1.527(9) . ?
C14D H14D 1.0000 . ?
C15D H15J 0.9800 . ?
C15D H15K 0.9800 . ?
C15D H15L 0.9800 . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
S1E C4E 1.770(6) . ?
S1E C1E 1.771(6) . ?
N1E C1E 1.327(7) . ?
N1E C2E 1.354(7) . ?
N2E C3E 1.343(8) . ?
N2E C2E 1.350(7) . ?
N3E C1E 1.314(7) . ?
N3E C3E 1.358(7) . ?
N4E C2E 1.336(7) . ?
N4E C11E 1.469(7) . ?
N4E H4EA 0.8800 . ?
N5E C3E 1.344(7) . ?
N5E C14E 1.471(8) . ?
N5E H5EB 0.8800 . ?
C4E C9E 1.387(8) . ?
C4E C5E 1.395(9) . ?
C5E C6E 1.386(9) . ?
C5E H5EA 0.9500 . ?
C6E C7E 1.369(9) . ?
C6E H6EA 0.9500 . ?
C7E C8E 1.397(9) . ?
C7E C10E 1.508(8) . ?
C8E C9E 1.380(8) . ?
C8E H8EA 0.9500 . ?
C9E H9EA 0.9500 . ?
C10E H10M 0.9800 . ?
C10E H10N 0.9800 . ?
C10E H10O 0.9800 . ?
C11E C12E 1.500(8) . ?
C11E C13E 1.520(8) . ?
C11E H11E 1.0000 . ?
C12E H12M 0.9800 . ?
C12E H12N 0.9800 . ?
C12E H12O 0.9800 . ?
C13E H13M 0.9800 . ?
C13E H13N 0.9800 . ?
C13E H13O 0.9800 . ?
C14E C15E 1.506(9) . ?
C14E C16E 1.522(9) . ?
C14E H14E 1.0000 . ?
C15E H15M 0.9800 . ?
C15E H15N 0.9800 . ?
C15E H15O 0.9800 . ?
C16E H16M 0.9800 . ?
C16E H16N 0.9800 . ?
C16E H16O 0.9800 . ?
S1F C1F 1.757(6) . ?
S1F C4F 1.765(6) . ?
N1F C1F 1.341(8) . ?
N1F C2F 1.360(8) . ?
N2F C3F 1.340(8) . ?
N2F C2F 1.342(7) . ?
N3F C1F 1.322(7) . ?
N3F C3F 1.364(8) . ?
N4F C2F 1.337(8) . ?
N4F C11F 1.454(7) . ?
N4F H4FA 0.8800 . ?
N5F C3F 1.346(7) . ?
N5F C14F 1.451(8) . ?
N5F H5FB 0.8800 . ?
C4F C9F 1.379(8) . ?
C4F C5F 1.401(9) . ?
C5F C6F 1.370(9) . ?
C5F H5FA 0.9500 . ?
C6F C7F 1.388(9) . ?
C6F H6FA 0.9500 . ?
C7F C8F 1.379(9) . ?
C7F C10F 1.495(9) . ?
C8F C9F 1.373(9) . ?
C8F H8FA 0.9500 . ?
C9F H9FA 0.9500 . ?
C10F H10P 0.9800 . ?
C10F H10Q 0.9800 . ?
C10F H10R 0.9800 . ?
C11F C12F 1.508(8) . ?
C11F C13F 1.514(8) . ?
C11F H11F 1.0000 . ?
C12F H12P 0.9800 . ?
C12F H12Q 0.9800 . ?
C12F H12R 0.9800 . ?
C13F H13P 0.9800 . ?
C13F H13Q 0.9800 . ?
C13F H13R 0.9800 . ?
C14F C15F 1.512(10) . ?
C14F C16F 1.519(9) . ?
C14F H14F 1.0000 . ?
C15F H15P 0.9800 . ?
C15F H15Q 0.9800 . ?
C15F H15R 0.9800 . ?
C16F H16P 0.9800 . ?
C16F H16Q 0.9800 . ?
C16F H16R 0.9800 . ?
S1G C1G 1.762(6) . ?
S1G C4G 1.769(6) . ?
N1G C1G 1.348(7) . ?
N1G C2G 1.359(8) . ?
N2G C3G 1.329(8) . ?
N2G C2G 1.346(7) . ?
N3G C1G 1.314(7) . ?
N3G C3G 1.376(8) . ?
N4G C2G 1.328(7) . ?
N4G C11G 1.465(8) . ?
N4G H4GA 0.8800 . ?
N5G C3G 1.339(7) . ?
N5G C14G 1.454(8) . ?
N5G H5GB 0.8800 . ?
C4G C9G 1.374(8) . ?
C4G C5G 1.384(8) . ?
C5G C6G 1.377(8) . ?
C5G H5GA 0.9500 . ?
C6G C7G 1.390(9) . ?
C6G H6GA 0.9500 . ?
C7G C8G 1.380(9) . ?
C7G C10G 1.506(8) . ?
C8G C9G 1.391(8) . ?
C8G H8GA 0.9500 . ?
C9G H9GA 0.9500 . ?
C10G H10S 0.9800 . ?
C10G H10T 0.9800 . ?
C10G H10U 0.9800 . ?
C11G C13G 1.515(8) . ?
C11G C12G 1.533(8) . ?
C11G H11G 1.0000 . ?
C12G H12S 0.9800 . ?
C12G H12T 0.9800 . ?
C12G H12U 0.9800 . ?
C13G H13S 0.9800 . ?
C13G H13T 0.9800 . ?
C13G H13U 0.9800 . ?
C14G C16G 1.502(9) . ?
C14G C15G 1.516(9) . ?
C14G H14G 1.0000 . ?
C15G H15S 0.9800 . ?
C15G H15T 0.9800 . ?
C15G H15U 0.9800 . ?
C16G H16S 0.9800 . ?
C16G H16T 0.9800 . ?
C16G H16U 0.9800 . ?
S1H C4H 1.770(7) . ?
S1H C1H 1.778(7) . ?
N1H C1H 1.322(7) . ?
N1H C2H 1.354(8) . ?
N2H C3H 1.337(8) . ?
N2H C2H 1.348(8) . ?
N3H C1H 1.319(7) . ?
N3H C3H 1.368(8) . ?
N4H C2H 1.330(7) . ?
N4H C11H 1.469(8) . ?
N4H H4HA 0.8800 . ?
N5H C3H 1.341(7) . ?
N5H C14H 1.459(8) . ?
N5H H5HB 0.8800 . ?
C4H C5H 1.371(8) . ?
C4H C9H 1.395(8) . ?
C5H C6H 1.385(9) . ?
C5H H5HA 0.9500 . ?
C6H C7H 1.388(9) . ?
C6H H6HA 0.9500 . ?
C7H C8H 1.362(9) . ?
C7H C10H 1.520(9) . ?
C8H C9H 1.384(9) . ?
C8H H8HA 0.9500 . ?
C9H H9HA 0.9500 . ?
C10H H10V 0.9800 . ?
C10H H10W 0.9800 . ?
C10H H10X 0.9800 . ?
C11H C12H 1.514(8) . ?
C11H C13H 1.517(8) . ?
C11H H11H 1.0000 . ?
C12H H12V 0.9800 . ?
C12H H12W 0.9800 . ?
C12H H12X 0.9800 . ?
C13H H13V 0.9800 . ?
C13H H13W 0.9800 . ?
C13H H13X 0.9800 . ?
C14H C15H 1.490(10) . ?
C14H C16H 1.493(10) . ?
C14H H14H 1.0000 . ?
C15H H15V 0.9800 . ?
C15H H15W 0.9800 . ?
C15H H15X 0.9800 . ?
C16H H16V 0.9800 . ?
C16H H16W 0.9800 . ?
C16H H16X 0.9800 . ?
S1I C4I 1.763(6) . ?
S1I C1I 1.777(6) . ?
N1I C1I 1.334(8) . ?
N1I C2I 1.367(8) . ?
N2I C2I 1.333(7) . ?
N2I C3I 1.342(8) . ?
N3I C1I 1.315(7) . ?
N3I C3I 1.364(8) . ?
N4I C2I 1.343(7) . ?
N4I C11I 1.460(7) . ?
N4I H4IA 0.8800 . ?
N5I C3I 1.340(7) . ?
N5I C14I 1.457(8) . ?
N5I H5IB 0.8800 . ?
C4I C5I 1.383(9) . ?
C4I C9I 1.390(8) . ?
C5I C6I 1.378(9) . ?
C5I H5IA 0.9500 . ?
C6I C7I 1.388(9) . ?
C6I H6IA 0.9500 . ?
C7I C8I 1.370(9) . ?
C7I C10I 1.499(8) . ?
C8I C9I 1.379(9) . ?
C8I H8IA 0.9500 . ?
C9I H9IA 0.9500 . ?
C10I H10Y 0.9800 . ?
C10I H10Z 0.9800 . ?
C10I H11I 0.9800 . ?
C11I C12I 1.513(8) . ?
C11I C13I 1.532(8) . ?
C11I H11J 1.0000 . ?
C12I H12Y 0.9800 . ?
C12I H12Z 0.9800 . ?
C12I H13Y 0.9800 . ?
C13I H13Z 0.9800 . ?
C13I H14I 0.9800 . ?
C13I H14J 0.9800 . ?
C14I C15I 1.511(9) . ?
C14I C16I 1.520(9) . ?
C14I H14K 1.0000 . ?
C15I H15Y 0.9800 . ?
C15I H15Z 0.9800 . ?
C15I H16Y 0.9800 . ?
C16I H16Z 0.9800 . ?
C16I H17A 0.9800 . ?
C16I H17B 0.9800 . ?
S1J C4J 1.773(6) . ?
S1J C1J 1.776(6) . ?
N1J C1J 1.328(7) . ?
N1J C2J 1.361(8) . ?
N2J C2J 1.338(7) . ?
N2J C3J 1.354(7) . ?
N3J C1J 1.303(7) . ?
N3J C3J 1.358(7) . ?
N4J C2J 1.339(8) . ?
N4J C11J 1.462(7) . ?
N4J H4JA 0.8800 . ?
N5J C3J 1.339(7) . ?
N5J C14J 1.462(8) . ?
N5J H5JB 0.8800 . ?
C4J C9J 1.366(9) . ?
C4J C5J 1.373(9) . ?
C5J C6J 1.375(9) . ?
C5J H5JA 0.9500 . ?
C6J C7J 1.366(9) . ?
C6J H6JA 0.9500 . ?
C7J C8J 1.375(9) . ?
C7J C10J 1.511(9) . ?
C8J C9J 1.392(9) . ?
C8J H8JA 0.9500 . ?
C9J H9JA 0.9500 . ?
C10J H11K 0.9800 . ?
C10J H11L 0.9800 . ?
C10J H11M 0.9800 . ?
C11J C12J 1.520(8) . ?
C11J C13J 1.524(8) . ?
C11J H11N 1.0000 . ?
C12J H14L 0.9800 . ?
C12J H14M 0.9800 . ?
C12J H14N 0.9800 . ?
C13J H14O 0.9800 . ?
C13J H14P 0.9800 . ?
C13J H14Q 0.9800 . ?
C14J C15J 1.513(9) . ?
C14J C16J 1.521(9) . ?
C14J H14R 1.0000 . ?
C15J H17C 0.9800 . ?
C15J H17D 0.9800 . ?
C15J H17E 0.9800 . ?
C16J H17F 0.9800 . ?
C16J H17G 0.9800 . ?
C16J H17H 0.9800 . ?
S1K C4K 1.769(6) . ?
S1K C1K 1.773(7) . ?
N1K C1K 1.333(8) . ?
N1K C2K 1.365(7) . ?
N2K C3K 1.339(8) . ?
N2K C2K 1.343(7) . ?
N3K C1K 1.318(7) . ?
N3K C3K 1.367(8) . ?
N4K C2K 1.333(8) . ?
N4K C11K 1.461(7) . ?
N4K H4KA 0.8800 . ?
N5K C3K 1.332(7) . ?
N5K C14K 1.446(8) . ?
N5K H5KB 0.8800 . ?
C4K C9K 1.385(8) . ?
C4K C5K 1.391(8) . ?
C5K C6K 1.359(8) . ?
C5K H5KA 0.9500 . ?
C6K C7K 1.373(9) . ?
C6K H6KA 0.9500 . ?
C7K C8K 1.384(9) . ?
C7K C10K 1.506(9) . ?
C8K C9K 1.388(9) . ?
C8K H8KA 0.9500 . ?
C9K H9KA 0.9500 . ?
C10K H11O 0.9800 . ?
C10K H11P 0.9800 . ?
C10K H11Q 0.9800 . ?
C11K C12K 1.512(8) . ?
C11K C13K 1.521(8) . ?
C11K H11R 1.0000 . ?
C12K H14S 0.9800 . ?
C12K H14T 0.9800 . ?
C12K H14U 0.9800 . ?
C13K H14V 0.9800 . ?
C13K H14W 0.9800 . ?
C13K H14X 0.9800 . ?
C14K C15K 1.516(9) . ?
C14K C16K 1.521(9) . ?
C14K H14Y 1.0000 . ?
C15K H17I 0.9800 . ?
C15K H17J 0.9800 . ?
C15K H17K 0.9800 . ?
C16K H17L 0.9800 . ?
C16K H17M 0.9800 . ?
C16K H17N 0.9800 . ?
S1L C4L 1.768(6) . ?
S1L C1L 1.770(6) . ?
N1L C1L 1.323(7) . ?
N1L C2L 1.351(7) . ?
N2L C2L 1.346(7) . ?
N2L C3L 1.358(7) . ?
N3L C1L 1.319(7) . ?
N3L C3L 1.350(7) . ?
N4L C2L 1.350(8) . ?
N4L C11L 1.463(7) . ?
N4L H4LA 0.8800 . ?
N5L C3L 1.340(7) . ?
N5L C14L 1.455(7) . ?
N5L H5LB 0.8800 . ?
C4L C5L 1.370(8) . ?
C4L C9L 1.383(9) . ?
C5L C6L 1.385(9) . ?
C5L H5LA 0.9500 . ?
C6L C7L 1.371(9) . ?
C6L H6LA 0.9500 . ?
C7L C8L 1.380(9) . ?
C7L C10L 1.518(9) . ?
C8L C9L 1.387(9) . ?
C8L H8LA 0.9500 . ?
C9L H9LA 0.9500 . ?
C10L H11S 0.9800 . ?
C10L H11T 0.9800 . ?
C10L H11U 0.9800 . ?
C11L C12L 1.498(8) . ?
C11L C13L 1.520(8) . ?
C11L H11V 1.0000 . ?
C12L H14Z 0.9800 . ?
C12L H17O 0.9800 . ?
C12L H17P 0.9800 . ?
C13L H17Q 0.9800 . ?
C13L H17R 0.9800 . ?
C13L H17S 0.9800 . ?
C14L C15L 1.518(9) . ?
C14L C16L 1.522(8) . ?
C14L H17T 1.0000 . ?
C15L H17U 0.9800 . ?
C15L H17V 0.9800 . ?
C15L H17W 0.9800 . ?
C16L H17X 0.9800 . ?
C16L H17Y 0.9800 . ?
C16L H17Z 0.9800 . ?
S1M C1M 1.764(6) . ?
S1M C4M 1.779(6) . ?
N1M C1M 1.326(7) . ?
N1M C2M 1.355(7) . ?
N2M C2M 1.344(7) . ?
N2M C3M 1.345(7) . ?
N3M C1M 1.321(7) . ?
N3M C3M 1.358(7) . ?
N4M C2M 1.332(7) . ?
N4M C11M 1.466(7) . ?
N4M H4MA 0.8800 . ?
N5M C3M 1.335(7) . ?
N5M C14M 1.455(8) . ?
N5M H5MB 0.8800 . ?
C4M C5M 1.369(9) . ?
C4M C9M 1.371(9) . ?
C5M C6M 1.374(9) . ?
C5M H5MA 0.9500 . ?
C6M C7M 1.379(9) . ?
C6M H6MA 0.9500 . ?
C7M C8M 1.374(9) . ?
C7M C10M 1.509(9) . ?
C8M C9M 1.390(9) . ?
C8M H8MA 0.9500 . ?
C9M H9MA 0.9500 . ?
C10M H11W 0.9800 . ?
C10M H11X 0.9800 . ?
C10M H11Y 0.9800 . ?
C11M C13M 1.504(8) . ?
C11M C12M 1.523(8) . ?
C11M H11Z 1.0000 . ?
C12M H18A 0.9800 . ?
C12M H18B 0.9800 . ?
C12M H18C 0.9800 . ?
C13M H18D 0.9800 . ?
C13M H18E 0.9800 . ?
C13M H18F 0.9800 . ?
C14M C16M 1.520(9) . ?
C14M C15M 1.525(9) . ?
C14M H18G 1.0000 . ?
C15M H18H 0.9800 . ?
C15M H18I 0.9800 . ?
C15M H18J 0.9800 . ?
C16M H18K 0.9800 . ?
C16M H18L 0.9800 . ?
C16M H18M 0.9800 . ?
S1N C1N 1.763(6) . ?
S1N C4N 1.764(6) . ?
N1N C1N 1.340(8) . ?
N1N C2N 1.353(7) . ?
N2N C3N 1.339(8) . ?
N2N C2N 1.345(7) . ?
N3N C1N 1.317(7) . ?
N3N C3N 1.363(8) . ?
N4N C2N 1.345(7) . ?
N4N C11N 1.453(8) . ?
N4N H4NA 0.8800 . ?
N5N C3N 1.333(7) . ?
N5N C14N 1.458(8) . ?
N5N H5NB 0.8800 . ?
C4N C9N 1.386(8) . ?
C4N C5N 1.387(9) . ?
C5N C6N 1.376(9) . ?
C5N H5NA 0.9500 . ?
C6N C7N 1.381(9) . ?
C6N H6NA 0.9500 . ?
C7N C8N 1.375(9) . ?
C7N C10N 1.491(9) . ?
C8N C9N 1.375(9) . ?
C8N H8NA 0.9500 . ?
C9N H9NA 0.9500 . ?
C10N H18N 0.9800 . ?
C10N H18O 0.9800 . ?
C10N H18P 0.9800 . ?
C11N C12N 1.518(8) . ?
C11N C13N 1.519(8) . ?
C11N H18Q 1.0000 . ?
C12N H18R 0.9800 . ?
C12N H18S 0.9800 . ?
C12N H18T 0.9800 . ?
C13N H18U 0.9800 . ?
C13N H18V 0.9800 . ?
C13N H18W 0.9800 . ?
C14N C15N 1.503(9) . ?
C14N C16N 1.523(9) . ?
C14N H18X 1.0000 . ?
C15N H18Y 0.9800 . ?
C15N H18Z 0.9800 . ?
C15N H19A 0.9800 . ?
C16N H19B 0.9800 . ?
C16N H19C 0.9800 . ?
C16N H19D 0.9800 . ?
S1O C1O 1.772(6) . ?
S1O C4O 1.775(6) . ?
N1O C1O 1.340(7) . ?
N1O C2O 1.356(7) . ?
N2O C2O 1.332(7) . ?
N2O C3O 1.344(8) . ?
N3O C1O 1.312(7) . ?
N3O C3O 1.362(8) . ?
N4O C2O 1.342(7) . ?
N4O C11O 1.462(7) . ?
N4O H4OA 0.8800 . ?
N5O C3O 1.337(8) . ?
N5O C14O 1.464(8) . ?
N5O H5OB 0.8800 . ?
C4O C9O 1.363(8) . ?
C4O C5O 1.392(8) . ?
C5O C6O 1.382(9) . ?
C5O H5OA 0.9500 . ?
C6O C7O 1.383(9) . ?
C6O H6OA 0.9500 . ?
C7O C8O 1.368(9) . ?
C7O C10O 1.499(8) . ?
C8O C9O 1.388(8) . ?
C8O H8OA 0.9500 . ?
C9O H9OA 0.9500 . ?
C10O H19E 0.9800 . ?
C10O H19F 0.9800 . ?
C10O H19G 0.9800 . ?
C11O C12O 1.513(8) . ?
C11O C13O 1.522(8) . ?
C11O H19H 1.0000 . ?
C12O H19I 0.9800 . ?
C12O H19J 0.9800 . ?
C12O H19K 0.9800 . ?
C13O H19L 0.9800 . ?
C13O H19M 0.9800 . ?
C13O H19N 0.9800 . ?
C14O C15O 1.499(9) . ?
C14O C16O 1.517(9) . ?
C14O H19O 1.0000 . ?
C15O H19P 0.9800 . ?
C15O H19Q 0.9800 . ?
C15O H19R 0.9800 . ?
C16O H19S 0.9800 . ?
C16O H19T 0.9800 . ?
C16O H19U 0.9800 . ?
S1P C1P 1.774(6) . ?
S1P C4P 1.782(6) . ?
N1P C1P 1.319(7) . ?
N1P C2P 1.356(8) . ?
N2P C2P 1.347(7) . ?
N2P C3P 1.354(8) . ?
N3P C1P 1.325(7) . ?
N3P C3P 1.352(8) . ?
N4P C2P 1.322(7) . ?
N4P C11P 1.466(7) . ?
N4P H4PA 0.8800 . ?
N5P C3P 1.335(7) . ?
N5P C14P 1.457(8) . ?
N5P H5PB 0.8800 . ?
C4P C5P 1.372(9) . ?
C4P C9P 1.376(9) . ?
C5P C6P 1.384(9) . ?
C5P H5PA 0.9500 . ?
C6P C7P 1.385(9) . ?
C6P H6PA 0.9500 . ?
C7P C8P 1.369(9) . ?
C7P C10P 1.502(8) . ?
C8P C9P 1.389(9) . ?
C8P H8PA 0.9500 . ?
C9P H9PA 0.9500 . ?
C10P H19V 0.9800 . ?
C10P H19W 0.9800 . ?
C10P H19X 0.9800 . ?
C11P C13P 1.503(9) . ?
C11P C12P 1.515(8) . ?
C11P H19Y 1.0000 . ?
C12P H19Z 0.9800 . ?
C12P H1:A 0.9800 . ?
C12P H1:B 0.9800 . ?
C13P H1:C 0.9800 . ?
C13P H1:D 0.9800 . ?
C13P H1:E 0.9800 . ?
C14P C16P 1.507(9) . ?
C14P C15P 1.534(10) . ?
C14P H1:F 1.0000 . ?
C15P H1:G 0.9800 . ?
C15P H1:H 0.9800 . ?
C15P H1:I 0.9800 . ?
C16P H1:J 0.9800 . ?
C16P H1:K 0.9800 . ?
C16P H1:L 0.9800 . ?
S1SA O1SA 1.510(4) . ?
S1SA C2SA 1.770(6) . ?
S1SA C1SA 1.782(6) . ?
C1SA H1SA 0.9800 . ?
C1SA H1SB 0.9800 . ?
C1SA H1SC 0.9800 . ?
C2SA H2SA 0.9800 . ?
C2SA H2SB 0.9800 . ?
C2SA H2SC 0.9800 . ?
S1SB O1SB 1.508(4) . ?
S1SB C1SB 1.778(7) . ?
S1SB C2SB 1.783(6) . ?
C1SB H1SD 0.9800 . ?
C1SB H1SE 0.9800 . ?
C1SB H1SF 0.9800 . ?
C2SB H2SD 0.9800 . ?
C2SB H2SE 0.9800 . ?
C2SB H2SF 0.9800 . ?
S1SC O1SC 1.512(4) . ?
S1SC C1SC 1.774(6) . ?
S1SC C2SC 1.780(7) . ?
C1SC H1SG 0.9800 . ?
C1SC H1SH 0.9800 . ?
C1SC H1SI 0.9800 . ?
C2SC H2SG 0.9800 . ?
C2SC H2SH 0.9800 . ?
C2SC H2SI 0.9800 . ?
S1SD O1SD 1.514(4) . ?
S1SD C2SD 1.764(7) . ?
S1SD C1SD 1.789(7) . ?
C1SD H1SJ 0.9800 . ?
C1SD H1SK 0.9800 . ?
C1SD H1SL 0.9800 . ?
C2SD H2SJ 0.9800 . ?
C2SD H2SK 0.9800 . ?
C2SD H2SL 0.9800 . ?
S1SE O1SE 1.511(6) . ?
S1SE C2SE 1.762(7) . ?
S1SE C1SE 1.791(7) . ?
C1SE H1SP 0.9800 . ?
C1SE H1SQ 0.9800 . ?
C1SE H1SR 0.9800 . ?
C2SE H2SP 0.9800 . ?
C2SE H2SQ 0.9800 . ?
C2SE H2SR 0.9800 . ?
S1SK O1SK 1.52(3) . ?
S1SK C2SK 1.76(3) . ?
S1SK C1SK 1.79(3) . ?
C1SK H1SS 0.9800 . ?
C1SK H1ST 0.9800 . ?
C1SK H1SU 0.9800 . ?
C2SK H2SS 0.9800 . ?
C2SK H2ST 0.9800 . ?
C2SK H2SU 0.9800 . ?
S1SF O1SF 1.507(4) . ?
S1SF C1SF 1.780(6) . ?
S1SF C2SF 1.788(6) . ?
C1SF H1SM 0.9800 . ?
C1SF H1SN 0.9800 . ?
C1SF H1SO 0.9800 . ?
C2SF H2SM 0.9800 . ?
C2SF H2SN 0.9800 . ?
C2SF H2SO 0.9800 . ?
S1SG O1SG 1.505(10) . ?
S1SG C2SG 1.781(13) . ?
S1SG C1SG 1.793(7) . ?
C1SG H1SV 0.9800 . ?
C1SG H1SW 0.9800 . ?
C1SG H1SX 0.9800 . ?
C2SG H2SV 0.9800 . ?
C2SG H2SW 0.9800 . ?
C2SG H2SX 0.9800 . ?
S1SJ O1SJ 1.51(3) . ?
S1SJ C2SJ 1.79(3) . ?
S1SJ C1SJ 1.80(3) . ?
C1SJ H1SY 0.9800 . ?
C1SJ H1SZ 0.9800 . ?
C1SJ H1TA 0.9800 . ?
C2SJ H2SY 0.9800 . ?
C2SJ H2SZ 0.9800 . ?
C2SJ H2TA 0.9800 . ?
S1SH O1SH 1.496(13) . ?
S1SH C1SH 1.78(3) . ?
S1SH C2SH 1.79(3) . ?
C1SH H1TB 0.9800 . ?
C1SH H1TC 0.9800 . ?
C1SH H1TD 0.9800 . ?
C2SH H2TB 0.9800 . ?
C2SH H2TC 0.9800 . ?
C2SH H2TD 0.9800 . ?
S1SI O1SI 1.504(19) . ?
S1SI C1SI 1.78(3) . ?
S1SI C2SI 1.79(3) . ?
C1SI H1TE 0.9800 . ?
C1SI H1TF 0.9800 . ?
C1SI H1TG 0.9800 . ?
C2SI H2TE 0.9800 . ?
C2SI H2TF 0.9800 . ?
C2SI H2TG 0.9800 . ?

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
C4A S1A C1A 102.1(3) . . ?
C1A N1A C2A 113.1(5) . . ?
C2A N2A C3A 114.1(5) . . ?
C1A N3A C3A 113.4(6) . . ?
C2A N4A C11A 124.4(5) . . ?
C2A N4A H4AA 117.8 . . ?
C11A N4A H4AA 117.8 . . ?
C3A N5A C14A 124.6(5) . . ?
C3A N5A H5AB 117.7 . . ?
C14A N5A H5AB 117.7 . . ?
N3A C1A N1A 128.5(6) . . ?
N3A C1A S1A 120.9(5) . . ?
N1A C1A S1A 110.6(5) . . ?
N2A C2A N4A 118.6(6) . . ?
N2A C2A N1A 125.2(6) . . ?
N4A C2A N1A 116.2(6) . . ?
N5A C3A N3A 116.2(6) . . ?
N5A C3A N2A 118.5(6) . . ?
N3A C3A N2A 125.2(6) . . ?
C5A C4A C9A 119.1(6) . . ?
C5A C4A S1A 121.4(5) . . ?
C9A C4A S1A 119.4(5) . . ?
C4A C5A C6A 119.2(6) . . ?
C4A C5A H5AA 120.4 . . ?
C6A C5A H5AA 120.4 . . ?
C7A C6A C5A 121.7(6) . . ?
C7A C6A H6AA 119.1 . . ?
C5A C6A H6AA 119.1 . . ?
C6A C7A C8A 118.9(6) . . ?
C6A C7A C10A 120.9(6) . . ?
C8A C7A C10A 120.2(6) . . ?
C9A C8A C7A 120.2(6) . . ?
C9A C8A H8AA 119.9 . . ?
C7A C8A H8AA 119.9 . . ?
C8A C9A C4A 120.8(6) . . ?
C8A C9A H9AA 119.6 . . ?
C4A C9A H9AA 119.6 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N4A C11A C12A 109.1(5) . . ?
N4A C11A C13A 111.4(5) . . ?
C12A C11A C13A 111.6(5) . . ?
N4A C11A H11A 108.2 . . ?
C12A C11A H11A 108.2 . . ?
C13A C11A H11A 108.2 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N5A C14A C16A 111.2(5) . . ?
N5A C14A C15A 108.3(6) . . ?
C16A C14A C15A 111.5(6) . . ?
N5A C14A H14A 108.6 . . ?
C16A C14A H14A 108.6 . . ?
C15A C14A H14A 108.6 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C1B S1B C4B 102.1(3) . . ?
C1B N1B C2B 113.3(5) . . ?
C3B N2B C2B 114.1(5) . . ?
C1B N3B C3B 113.2(5) . . ?
C2B N4B C11B 125.3(5) . . ?
C2B N4B H4BA 117.4 . . ?
C11B N4B H4BA 117.4 . . ?
C3B N5B C14B 125.4(6) . . ?
C3B N5B H5BB 117.3 . . ?
C14B N5B H5BB 117.3 . . ?
N3B C1B N1B 128.2(6) . . ?
N3B C1B S1B 119.4(5) . . ?
N1B C1B S1B 112.4(5) . . ?
N4B C2B N2B 119.3(6) . . ?
N4B C2B N1B 115.2(6) . . ?
N2B C2B N1B 125.6(6) . . ?
N5B C3B N2B 119.7(6) . . ?
N5B C3B N3B 115.0(6) . . ?
N2B C3B N3B 125.3(6) . . ?
C9B C4B C5B 119.7(6) . . ?
C9B C4B S1B 119.4(5) . . ?
C5B C4B S1B 120.9(5) . . ?
C6B C5B C4B 119.4(6) . . ?
C6B C5B H5BA 120.3 . . ?
C4B C5B H5BA 120.3 . . ?
C5B C6B C7B 122.1(7) . . ?
C5B C6B H6BA 118.9 . . ?
C7B C6B H6BA 118.9 . . ?
C6B C7B C8B 117.5(6) . . ?
C6B C7B C10B 122.2(7) . . ?
C8B C7B C10B 120.3(7) . . ?
C9B C8B C7B 120.9(6) . . ?
C9B C8B H8BA 119.5 . . ?
C7B C8B H8BA 119.5 . . ?
C8B C9B C4B 120.3(6) . . ?
C8B C9B H9BA 119.9 . . ?
C4B C9B H9BA 119.9 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N4B C11B C12B 108.9(5) . . ?
N4B C11B C13B 110.7(5) . . ?
C12B C11B C13B 110.6(5) . . ?
N4B C11B H11B 108.9 . . ?
C12B C11B H11B 108.9 . . ?
C13B C11B H11B 108.9 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
N5B C14B C15B 110.8(5) . . ?
N5B C14B C16B 108.1(5) . . ?
C15B C14B C16B 112.3(6) . . ?
N5B C14B H14B 108.5 . . ?
C15B C14B H14B 108.5 . . ?
C16B C14B H14B 108.5 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C1C S1C C4C 102.5(3) . . ?
C1C N1C C2C 113.1(5) . . ?
C3C N2C C2C 113.4(5) . . ?
C1C N3C C3C 112.8(5) . . ?
C2C N4C C11C 124.3(5) . . ?
C2C N4C H4CA 117.8 . . ?
C11C N4C H4CA 117.8 . . ?
C3C N5C C14C 125.0(6) . . ?
C3C N5C H5CB 117.5 . . ?
C14C N5C H5CB 117.5 . . ?
N3C C1C N1C 127.9(6) . . ?
N3C C1C S1C 120.0(5) . . ?
N1C C1C S1C 112.1(5) . . ?
N2C C2C N4C 118.4(6) . . ?
N2C C2C N1C 126.0(6) . . ?
N4C C2C N1C 115.6(6) . . ?
N2C C3C N5C 117.2(6) . . ?
N2C C3C N3C 126.3(6) . . ?
N5C C3C N3C 116.5(6) . . ?
C9C C4C C5C 119.1(6) . . ?
C9C C4C S1C 120.1(5) . . ?
C5C C4C S1C 120.7(5) . . ?
C6C C5C C4C 119.9(6) . . ?
C6C C5C H5CA 120.1 . . ?
C4C C5C H5CA 120.1 . . ?
C5C C6C C7C 122.0(6) . . ?
C5C C6C H6CA 119.0 . . ?
C7C C6C H6CA 119.0 . . ?
C8C C7C C6C 117.6(6) . . ?
C8C C7C C10C 120.6(6) . . ?
C6C C7C C10C 121.7(6) . . ?
C7C C8C C9C 121.3(6) . . ?
C7C C8C H8CA 119.4 . . ?
C9C C8C H8CA 119.4 . . ?
C4C C9C C8C 120.2(6) . . ?
C4C C9C H9CA 119.9 . . ?
C8C C9C H9CA 119.9 . . ?
C7C C10C H10G 109.5 . . ?
C7C C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C7C C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
N4C C11C C13C 111.3(5) . . ?
N4C C11C C12C 109.0(5) . . ?
C13C C11C C12C 111.7(5) . . ?
N4C C11C H11C 108.2 . . ?
C13C C11C H11C 108.2 . . ?
C12C C11C H11C 108.2 . . ?
C11C C12C H12G 109.5 . . ?
C11C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
C11C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
C11C C13C H13G 109.5 . . ?
C11C C13C H13H 109.5 . . ?
H13G C13C H13H 109.5 . . ?
C11C C13C H13I 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
N5C C14C C15C 110.4(6) . . ?
N5C C14C C16C 109.1(6) . . ?
C15C C14C C16C 112.1(6) . . ?
N5C C14C H14C 108.4 . . ?
C15C C14C H14C 108.4 . . ?
C16C C14C H14C 108.4 . . ?
C14C C15C H15G 109.5 . . ?
C14C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
C14C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C14C C16C H16G 109.5 . . ?
C14C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C14C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C4D S1D C1D 101.3(3) . . ?
C1D N1D C2D 113.0(5) . . ?
C3D N2D C2D 113.7(5) . . ?
C1D N3D C3D 112.1(5) . . ?
C2D N4D C11D 125.1(5) . . ?
C2D N4D H4DA 117.5 . . ?
C11D N4D H4DA 117.5 . . ?
C3D N5D C14D 125.4(5) . . ?
C3D N5D H5DB 117.3 . . ?
C14D N5D H5DB 117.3 . . ?
N3D C1D N1D 128.8(6) . . ?
N3D C1D S1D 119.8(5) . . ?
N1D C1D S1D 111.4(5) . . ?
N4D C2D N2D 119.7(6) . . ?
N4D C2D N1D 115.3(6) . . ?
N2D C2D N1D 125.0(6) . . ?
N2D C3D N5D 118.9(6) . . ?
N2D C3D N3D 126.9(6) . . ?
N5D C3D N3D 114.2(6) . . ?
C9D C4D C5D 119.9(6) . . ?
C9D C4D S1D 119.3(5) . . ?
C5D C4D S1D 120.8(5) . . ?
C6D C5D C4D 119.9(6) . . ?
C6D C5D H5DA 120.1 . . ?
C4D C5D H5DA 120.1 . . ?
C5D C6D C7D 121.5(6) . . ?
C5D C6D H6DA 119.3 . . ?
C7D C6D H6DA 119.3 . . ?
C6D C7D C8D 117.5(6) . . ?
C6D C7D C10D 121.2(6) . . ?
C8D C7D C10D 121.3(6) . . ?
C9D C8D C7D 121.0(6) . . ?
C9D C8D H8DA 119.5 . . ?
C7D C8D H8DA 119.5 . . ?
C4D C9D C8D 120.0(6) . . ?
C4D C9D H9DA 120.0 . . ?
C8D C9D H9DA 120.0 . . ?
C7D C10D H10J 109.5 . . ?
C7D C10D H10K 109.5 . . ?
H10J C10D H10K 109.5 . . ?
C7D C10D H10L 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
N4D C11D C12D 109.4(5) . . ?
N4D C11D C13D 111.2(5) . . ?
C12D C11D C13D 110.3(5) . . ?
N4D C11D H11D 108.6 . . ?
C12D C11D H11D 108.6 . . ?
C13D C11D H11D 108.6 . . ?
C11D C12D H12J 109.5 . . ?
C11D C12D H12K 109.5 . . ?
H12J C12D H12K 109.5 . . ?
C11D C12D H12L 109.5 . . ?
H12J C12D H12L 109.5 . . ?
H12K C12D H12L 109.5 . . ?
C11D C13D H13J 109.5 . . ?
C11D C13D H13K 109.5 . . ?
H13J C13D H13K 109.5 . . ?
C11D C13D H13L 109.5 . . ?
H13J C13D H13L 109.5 . . ?
H13K C13D H13L 109.5 . . ?
N5D C14D C16D 108.0(5) . . ?
N5D C14D C15D 110.7(5) . . ?
C16D C14D C15D 111.7(6) . . ?
N5D C14D H14D 108.8 . . ?
C16D C14D H14D 108.8 . . ?
C15D C14D H14D 108.8 . . ?
C14D C15D H15J 109.5 . . ?
C14D C15D H15K 109.5 . . ?
H15J C15D H15K 109.5 . . ?
C14D C15D H15L 109.5 . . ?
H15J C15D H15L 109.5 . . ?
H15K C15D H15L 109.5 . . ?
C14D C16D H16J 109.5 . . ?
C14D C16D H16K 109.5 . . ?
H16J C16D H16K 109.5 . . ?
C14D C16D H16L 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
C4E S1E C1E 102.8(3) . . ?
C1E N1E C2E 113.5(5) . . ?
C3E N2E C2E 114.0(5) . . ?
C1E N3E C3E 112.5(6) . . ?
C2E N4E C11E 124.1(5) . . ?
C2E N4E H4EA 117.9 . . ?
C11E N4E H4EA 117.9 . . ?
C3E N5E C14E 124.5(6) . . ?
C3E N5E H5EB 117.8 . . ?
C14E N5E H5EB 117.8 . . ?
N3E C1E N1E 128.6(6) . . ?
N3E C1E S1E 120.4(5) . . ?
N1E C1E S1E 110.9(5) . . ?
N4E C2E N2E 118.9(6) . . ?
N4E C2E N1E 116.3(6) . . ?
N2E C2E N1E 124.8(6) . . ?
N2E C3E N5E 118.5(6) . . ?
N2E C3E N3E 126.1(6) . . ?
N5E C3E N3E 115.4(6) . . ?
C9E C4E C5E 119.5(6) . . ?
C9E C4E S1E 119.4(5) . . ?
C5E C4E S1E 121.1(5) . . ?
C6E C5E C4E 119.2(6) . . ?
C6E C5E H5EA 120.4 . . ?
C4E C5E H5EA 120.4 . . ?
C7E C6E C5E 121.8(6) . . ?
C7E C6E H6EA 119.1 . . ?
C5E C6E H6EA 119.1 . . ?
C6E C7E C8E 118.7(6) . . ?
C6E C7E C10E 120.7(6) . . ?
C8E C7E C10E 120.6(6) . . ?
C9E C8E C7E 120.5(6) . . ?
C9E C8E H8EA 119.8 . . ?
C7E C8E H8EA 119.8 . . ?
C8E C9E C4E 120.2(6) . . ?
C8E C9E H9EA 119.9 . . ?
C4E C9E H9EA 119.9 . . ?
C7E C10E H10M 109.5 . . ?
C7E C10E H10N 109.5 . . ?
H10M C10E H10N 109.5 . . ?
C7E C10E H10O 109.5 . . ?
H10M C10E H10O 109.5 . . ?
H10N C10E H10O 109.5 . . ?
N4E C11E C12E 109.2(5) . . ?
N4E C11E C13E 111.3(5) . . ?
C12E C11E C13E 111.4(5) . . ?
N4E C11E H11E 108.3 . . ?
C12E C11E H11E 108.3 . . ?
C13E C11E H11E 108.3 . . ?
C11E C12E H12M 109.5 . . ?
C11E C12E H12N 109.5 . . ?
H12M C12E H12N 109.5 . . ?
C11E C12E H12O 109.5 . . ?
H12M C12E H12O 109.5 . . ?
H12N C12E H12O 109.5 . . ?
C11E C13E H13M 109.5 . . ?
C11E C13E H13N 109.5 . . ?
H13M C13E H13N 109.5 . . ?
C11E C13E H13O 109.5 . . ?
H13M C13E H13O 109.5 . . ?
H13N C13E H13O 109.5 . . ?
N5E C14E C15E 110.8(5) . . ?
N5E C14E C16E 108.3(6) . . ?
C15E C14E C16E 111.9(6) . . ?
N5E C14E H14E 108.6 . . ?
C15E C14E H14E 108.6 . . ?
C16E C14E H14E 108.6 . . ?
C14E C15E H15M 109.5 . . ?
C14E C15E H15N 109.5 . . ?
H15M C15E H15N 109.5 . . ?
C14E C15E H15O 109.5 . . ?
H15M C15E H15O 109.5 . . ?
H15N C15E H15O 109.5 . . ?
C14E C16E H16M 109.5 . . ?
C14E C16E H16N 109.5 . . ?
H16M C16E H16N 109.5 . . ?
C14E C16E H16O 109.5 . . ?
H16M C16E H16O 109.5 . . ?
H16N C16E H16O 109.5 . . ?
C1F S1F C4F 102.2(3) . . ?
C1F N1F C2F 113.3(5) . . ?
C3F N2F C2F 114.1(5) . . ?
C1F N3F C3F 112.9(5) . . ?
C2F N4F C11F 124.9(6) . . ?
C2F N4F H4FA 117.6 . . ?
C11F N4F H4FA 117.6 . . ?
C3F N5F C14F 123.6(6) . . ?
C3F N5F H5FB 118.2 . . ?
C14F N5F H5FB 118.2 . . ?
N3F C1F N1F 127.8(6) . . ?
N3F C1F S1F 119.5(5) . . ?
N1F C1F S1F 112.7(5) . . ?
N4F C2F N2F 118.4(6) . . ?
N4F C2F N1F 116.1(6) . . ?
N2F C2F N1F 125.5(6) . . ?
N2F C3F N5F 118.6(6) . . ?
N2F C3F N3F 126.1(6) . . ?
N5F C3F N3F 115.2(6) . . ?
C9F C4F C5F 118.6(6) . . ?
C9F C4F S1F 120.6(5) . . ?
C5F C4F S1F 120.8(5) . . ?
C6F C5F C4F 120.2(6) . . ?
C6F C5F H5FA 119.9 . . ?
C4F C5F H5FA 119.9 . . ?
C5F C6F C7F 121.4(7) . . ?
C5F C6F H6FA 119.3 . . ?
C7F C6F H6FA 119.3 . . ?
C8F C7F C6F 117.6(6) . . ?
C8F C7F C10F 121.9(7) . . ?
C6F C7F C10F 120.5(7) . . ?
C9F C8F C7F 122.0(6) . . ?
C9F C8F H8FA 119.0 . . ?
C7F C8F H8FA 119.0 . . ?
C8F C9F C4F 120.2(6) . . ?
C8F C9F H9FA 119.9 . . ?
C4F C9F H9FA 119.9 . . ?
C7F C10F H10P 109.5 . . ?
C7F C10F H10Q 109.5 . . ?
H10P C10F H10Q 109.5 . . ?
C7F C10F H10R 109.5 . . ?
H10P C10F H10R 109.5 . . ?
H10Q C10F H10R 109.5 . . ?
N4F C11F C12F 109.4(5) . . ?
N4F C11F C13F 111.4(5) . . ?
C12F C11F C13F 111.3(6) . . ?
N4F C11F H11F 108.2 . . ?
C12F C11F H11F 108.2 . . ?
C13F C11F H11F 108.2 . . ?
C11F C12F H12P 109.5 . . ?
C11F C12F H12Q 109.5 . . ?
H12P C12F H12Q 109.5 . . ?
C11F C12F H12R 109.5 . . ?
H12P C12F H12R 109.5 . . ?
H12Q C12F H12R 109.5 . . ?
C11F C13F H13P 109.5 . . ?
C11F C13F H13Q 109.5 . . ?
H13P C13F H13Q 109.5 . . ?
C11F C13F H13R 109.5 . . ?
H13P C13F H13R 109.5 . . ?
H13Q C13F H13R 109.5 . . ?
N5F C14F C15F 110.9(6) . . ?
N5F C14F C16F 108.5(6) . . ?
C15F C14F C16F 111.8(6) . . ?
N5F C14F H14F 108.5 . . ?
C15F C14F H14F 108.5 . . ?
C16F C14F H14F 108.5 . . ?
C14F C15F H15P 109.5 . . ?
C14F C15F H15Q 109.5 . . ?
H15P C15F H15Q 109.5 . . ?
C14F C15F H15R 109.5 . . ?
H15P C15F H15R 109.5 . . ?
H15Q C15F H15R 109.5 . . ?
C14F C16F H16P 109.5 . . ?
C14F C16F H16Q 109.5 . . ?
H16P C16F H16Q 109.5 . . ?
C14F C16F H16R 109.5 . . ?
H16P C16F H16R 109.5 . . ?
H16Q C16F H16R 109.5 . . ?
C1G S1G C4G 102.4(3) . . ?
C1G N1G C2G 112.5(5) . . ?
C3G N2G C2G 114.3(5) . . ?
C1G N3G C3G 112.4(5) . . ?
C2G N4G C11G 124.2(5) . . ?
C2G N4G H4GA 117.9 . . ?
C11G N4G H4GA 117.9 . . ?
C3G N5G C14G 126.0(6) . . ?
C3G N5G H5GB 117.0 . . ?
C14G N5G H5GB 117.0 . . ?
N3G C1G N1G 128.6(6) . . ?
N3G C1G S1G 119.9(5) . . ?
N1G C1G S1G 111.5(5) . . ?
N4G C2G N2G 118.7(6) . . ?
N4G C2G N1G 115.5(6) . . ?
N2G C2G N1G 125.8(6) . . ?
N2G C3G N5G 118.9(6) . . ?
N2G C3G N3G 126.1(6) . . ?
N5G C3G N3G 115.0(6) . . ?
C9G C4G C5G 119.4(6) . . ?
C9G C4G S1G 119.1(5) . . ?
C5G C4G S1G 121.4(5) . . ?
C6G C5G C4G 120.6(6) . . ?
C6G C5G H5GA 119.7 . . ?
C4G C5G H5GA 119.7 . . ?
C5G C6G C7G 120.5(6) . . ?
C5G C6G H6GA 119.8 . . ?
C7G C6G H6GA 119.8 . . ?
C8G C7G C6G 118.7(6) . . ?
C8G C7G C10G 120.5(6) . . ?
C6G C7G C10G 120.7(6) . . ?
C7G C8G C9G 120.7(6) . . ?
C7G C8G H8GA 119.6 . . ?
C9G C8G H8GA 119.6 . . ?
C4G C9G C8G 120.1(6) . . ?
C4G C9G H9GA 119.9 . . ?
C8G C9G H9GA 119.9 . . ?
C7G C10G H10S 109.5 . . ?
C7G C10G H10T 109.5 . . ?
H10S C10G H10T 109.5 . . ?
C7G C10G H10U 109.5 . . ?
H10S C10G H10U 109.5 . . ?
H10T C10G H10U 109.5 . . ?
N4G C11G C13G 111.7(5) . . ?
N4G C11G C12G 108.0(5) . . ?
C13G C11G C12G 110.7(6) . . ?
N4G C11G H11G 108.8 . . ?
C13G C11G H11G 108.8 . . ?
C12G C11G H11G 108.8 . . ?
C11G C12G H12S 109.5 . . ?
C11G C12G H12T 109.5 . . ?
H12S C12G H12T 109.5 . . ?
C11G C12G H12U 109.5 . . ?
H12S C12G H12U 109.5 . . ?
H12T C12G H12U 109.5 . . ?
C11G C13G H13S 109.5 . . ?
C11G C13G H13T 109.5 . . ?
H13S C13G H13T 109.5 . . ?
C11G C13G H13U 109.5 . . ?
H13S C13G H13U 109.5 . . ?
H13T C13G H13U 109.5 . . ?
N5G C14G C16G 110.3(6) . . ?
N5G C14G C15G 110.3(6) . . ?
C16G C14G C15G 112.8(6) . . ?
N5G C14G H14G 107.8 . . ?
C16G C14G H14G 107.8 . . ?
C15G C14G H14G 107.8 . . ?
C14G C15G H15S 109.5 . . ?
C14G C15G H15T 109.5 . . ?
H15S C15G H15T 109.5 . . ?
C14G C15G H15U 109.5 . . ?
H15S C15G H15U 109.5 . . ?
H15T C15G H15U 109.5 . . ?
C14G C16G H16S 109.5 . . ?
C14G C16G H16T 109.5 . . ?
H16S C16G H16T 109.5 . . ?
C14G C16G H16U 109.5 . . ?
H16S C16G H16U 109.5 . . ?
H16T C16G H16U 109.5 . . ?
C4H S1H C1H 102.6(3) . . ?
C1H N1H C2H 113.6(5) . . ?
C3H N2H C2H 114.5(5) . . ?
C1H N3H C3H 112.0(5) . . ?
C2H N4H C11H 124.2(5) . . ?
C2H N4H H4HA 117.9 . . ?
C11H N4H H4HA 117.9 . . ?
C3H N5H C14H 124.5(6) . . ?
C3H N5H H5HB 117.7 . . ?
C14H N5H H5HB 117.7 . . ?
N3H C1H N1H 129.0(6) . . ?
N3H C1H S1H 119.2(5) . . ?
N1H C1H S1H 111.7(5) . . ?
N4H C2H N2H 118.7(6) . . ?
N4H C2H N1H 116.6(6) . . ?
N2H C2H N1H 124.7(6) . . ?
N2H C3H N5H 118.3(6) . . ?
N2H C3H N3H 126.0(6) . . ?
N5H C3H N3H 115.7(6) . . ?
C5H C4H C9H 119.6(6) . . ?
C5H C4H S1H 121.7(5) . . ?
C9H C4H S1H 118.6(5) . . ?
C4H C5H C6H 119.7(6) . . ?
C4H C5H H5HA 120.1 . . ?
C6H C5H H5HA 120.1 . . ?
C5H C6H C7H 121.4(6) . . ?
C5H C6H H6HA 119.3 . . ?
C7H C6H H6HA 119.3 . . ?
C8H C7H C6H 118.0(6) . . ?
C8H C7H C10H 120.7(6) . . ?
C6H C7H C10H 121.3(6) . . ?
C7H C8H C9H 122.0(6) . . ?
C7H C8H H8HA 119.0 . . ?
C9H C8H H8HA 119.0 . . ?
C8H C9H C4H 119.2(6) . . ?
C8H C9H H9HA 120.4 . . ?
C4H C9H H9HA 120.4 . . ?
C7H C10H H10V 109.5 . . ?
C7H C10H H10W 109.5 . . ?
H10V C10H H10W 109.5 . . ?
C7H C10H H10X 109.5 . . ?
H10V C10H H10X 109.5 . . ?
H10W C10H H10X 109.5 . . ?
N4H C11H C12H 108.2(5) . . ?
N4H C11H C13H 111.5(5) . . ?
C12H C11H C13H 111.9(6) . . ?
N4H C11H H11H 108.4 . . ?
C12H C11H H11H 108.4 . . ?
C13H C11H H11H 108.4 . . ?
C11H C12H H12V 109.5 . . ?
C11H C12H H12W 109.5 . . ?
H12V C12H H12W 109.5 . . ?
C11H C12H H12X 109.5 . . ?
H12V C12H H12X 109.5 . . ?
H12W C12H H12X 109.5 . . ?
C11H C13H H13V 109.5 . . ?
C11H C13H H13W 109.5 . . ?
H13V C13H H13W 109.5 . . ?
C11H C13H H13X 109.5 . . ?
H13V C13H H13X 109.5 . . ?
H13W C13H H13X 109.5 . . ?
N5H C14H C15H 110.2(6) . . ?
N5H C14H C16H 109.7(6) . . ?
C15H C14H C16H 112.0(6) . . ?
N5H C14H H14H 108.3 . . ?
C15H C14H H14H 108.3 . . ?
C16H C14H H14H 108.3 . . ?
C14H C15H H15V 109.5 . . ?
C14H C15H H15W 109.5 . . ?
H15V C15H H15W 109.5 . . ?
C14H C15H H15X 109.5 . . ?
H15V C15H H15X 109.5 . . ?
H15W C15H H15X 109.5 . . ?
C14H C16H H16V 109.5 . . ?
C14H C16H H16W 109.5 . . ?
H16V C16H H16W 109.5 . . ?
C14H C16H H16X 109.5 . . ?
H16V C16H H16X 109.5 . . ?
H16W C16H H16X 109.5 . . ?
C4I S1I C1I 102.1(3) . . ?
C1I N1I C2I 111.8(5) . . ?
C2I N2I C3I 113.9(5) . . ?
C1I N3I C3I 112.8(5) . . ?
C2I N4I C11I 123.7(5) . . ?
C2I N4I H4IA 118.2 . . ?
C11I N4I H4IA 118.2 . . ?
C3I N5I C14I 123.3(6) . . ?
C3I N5I H5IB 118.4 . . ?
C14I N5I H5IB 118.4 . . ?
N3I C1I N1I 129.0(6) . . ?
N3I C1I S1I 119.2(5) . . ?
N1I C1I S1I 111.8(5) . . ?
N2I C2I N4I 118.9(6) . . ?
N2I C2I N1I 126.5(6) . . ?
N4I C2I N1I 114.5(6) . . ?
N5I C3I N2I 119.1(6) . . ?
N5I C3I N3I 115.1(6) . . ?
N2I C3I N3I 125.8(6) . . ?
C5I C4I C9I 119.1(6) . . ?
C5I C4I S1I 121.3(5) . . ?
C9I C4I S1I 119.5(5) . . ?
C6I C5I C4I 120.1(6) . . ?
C6I C5I H5IA 120.0 . . ?
C4I C5I H5IA 120.0 . . ?
C5I C6I C7I 121.4(6) . . ?
C5I C6I H6IA 119.3 . . ?
C7I C6I H6IA 119.3 . . ?
C8I C7I C6I 117.6(6) . . ?
C8I C7I C10I 121.9(6) . . ?
C6I C7I C10I 120.5(6) . . ?
C7I C8I C9I 122.2(6) . . ?
C7I C8I H8IA 118.9 . . ?
C9I C8I H8IA 118.9 . . ?
C8I C9I C4I 119.5(6) . . ?
C8I C9I H9IA 120.3 . . ?
C4I C9I H9IA 120.3 . . ?
C7I C10I H10Y 109.5 . . ?
C7I C10I H10Z 109.5 . . ?
H10Y C10I H10Z 109.5 . . ?
C7I C10I H11I 109.5 . . ?
H10Y C10I H11I 109.5 . . ?
H10Z C10I H11I 109.5 . . ?
N4I C11I C12I 108.0(5) . . ?
N4I C11I C13I 112.1(5) . . ?
C12I C11I C13I 111.4(5) . . ?
N4I C11I H11J 108.4 . . ?
C12I C11I H11J 108.4 . . ?
C13I C11I H11J 108.4 . . ?
C11I C12I H12Y 109.5 . . ?
C11I C12I H12Z 109.5 . . ?
H12Y C12I H12Z 109.5 . . ?
C11I C12I H13Y 109.5 . . ?
H12Y C12I H13Y 109.5 . . ?
H12Z C12I H13Y 109.5 . . ?
C11I C13I H13Z 109.5 . . ?
C11I C13I H14I 109.5 . . ?
H13Z C13I H14I 109.5 . . ?
C11I C13I H14J 109.5 . . ?
H13Z C13I H14J 109.5 . . ?
H14I C13I H14J 109.5 . . ?
N5I C14I C15I 110.8(6) . . ?
N5I C14I C16I 109.1(6) . . ?
C15I C14I C16I 112.2(6) . . ?
N5I C14I H14K 108.2 . . ?
C15I C14I H14K 108.2 . . ?
C16I C14I H14K 108.2 . . ?
C14I C15I H15Y 109.5 . . ?
C14I C15I H15Z 109.5 . . ?
H15Y C15I H15Z 109.5 . . ?
C14I C15I H16Y 109.5 . . ?
H15Y C15I H16Y 109.5 . . ?
H15Z C15I H16Y 109.5 . . ?
C14I C16I H16Z 109.5 . . ?
C14I C16I H17A 109.5 . . ?
H16Z C16I H17A 109.5 . . ?
C14I C16I H17B 109.5 . . ?
H16Z C16I H17B 109.5 . . ?
H17A C16I H17B 109.5 . . ?
C4J S1J C1J 101.3(3) . . ?
C1J N1J C2J 112.8(5) . . ?
C2J N2J C3J 113.7(5) . . ?
C1J N3J C3J 112.9(5) . . ?
C2J N4J C11J 124.5(5) . . ?
C2J N4J H4JA 117.7 . . ?
C11J N4J H4JA 117.7 . . ?
C3J N5J C14J 125.4(6) . . ?
C3J N5J H5JB 117.3 . . ?
C14J N5J H5JB 117.3 . . ?
N3J C1J N1J 129.0(6) . . ?
N3J C1J S1J 119.1(5) . . ?
N1J C1J S1J 111.8(5) . . ?
N2J C2J N4J 119.3(6) . . ?
N2J C2J N1J 125.5(6) . . ?
N4J C2J N1J 115.2(6) . . ?
N5J C3J N2J 118.7(6) . . ?
N5J C3J N3J 115.6(6) . . ?
N2J C3J N3J 125.7(6) . . ?
C9J C4J C5J 119.2(6) . . ?
C9J C4J S1J 119.9(5) . . ?
C5J C4J S1J 120.9(5) . . ?
C4J C5J C6J 120.5(7) . . ?
C4J C5J H5JA 119.8 . . ?
C6J C5J H5JA 119.8 . . ?
C7J C6J C5J 121.5(7) . . ?
C7J C6J H6JA 119.3 . . ?
C5J C6J H6JA 119.3 . . ?
C6J C7J C8J 117.7(6) . . ?
C6J C7J C10J 121.3(7) . . ?
C8J C7J C10J 120.9(6) . . ?
C7J C8J C9J 121.5(6) . . ?
C7J C8J H8JA 119.3 . . ?
C9J C8J H8JA 119.3 . . ?
C4J C9J C8J 119.6(7) . . ?
C4J C9J H9JA 120.2 . . ?
C8J C9J H9JA 120.2 . . ?
C7J C10J H11K 109.5 . . ?
C7J C10J H11L 109.5 . . ?
H11K C10J H11L 109.5 . . ?
C7J C10J H11M 109.5 . . ?
H11K C10J H11M 109.5 . . ?
H11L C10J H11M 109.5 . . ?
N4J C11J C12J 108.9(5) . . ?
N4J C11J C13J 111.7(5) . . ?
C12J C11J C13J 110.0(5) . . ?
N4J C11J H11N 108.7 . . ?
C12J C11J H11N 108.7 . . ?
C13J C11J H11N 108.7 . . ?
C11J C12J H14L 109.5 . . ?
C11J C12J H14M 109.5 . . ?
H14L C12J H14M 109.5 . . ?
C11J C12J H14N 109.5 . . ?
H14L C12J H14N 109.5 . . ?
H14M C12J H14N 109.5 . . ?
C11J C13J H14O 109.5 . . ?
C11J C13J H14P 109.5 . . ?
H14O C13J H14P 109.5 . . ?
C11J C13J H14Q 109.5 . . ?
H14O C13J H14Q 109.5 . . ?
H14P C13J H14Q 109.5 . . ?
N5J C14J C15J 109.7(5) . . ?
N5J C14J C16J 109.2(5) . . ?
C15J C14J C16J 112.7(6) . . ?
N5J C14J H14R 108.4 . . ?
C15J C14J H14R 108.4 . . ?
C16J C14J H14R 108.4 . . ?
C14J C15J H17C 109.5 . . ?
C14J C15J H17D 109.5 . . ?
H17C C15J H17D 109.5 . . ?
C14J C15J H17E 109.5 . . ?
H17C C15J H17E 109.5 . . ?
H17D C15J H17E 109.5 . . ?
C14J C16J H17F 109.5 . . ?
C14J C16J H17G 109.5 . . ?
H17F C16J H17G 109.5 . . ?
C14J C16J H17H 109.5 . . ?
H17F C16J H17H 109.5 . . ?
H17G C16J H17H 109.5 . . ?
C4K S1K C1K 102.7(3) . . ?
C1K N1K C2K 112.6(5) . . ?
C3K N2K C2K 114.8(5) . . ?
C1K N3K C3K 112.6(6) . . ?
C2K N4K C11K 124.6(5) . . ?
C2K N4K H4KA 117.7 . . ?
C11K N4K H4KA 117.7 . . ?
C3K N5K C14K 125.2(6) . . ?
C3K N5K H5KB 117.4 . . ?
C14K N5K H5KB 117.4 . . ?
N3K C1K N1K 129.1(6) . . ?
N3K C1K S1K 119.2(5) . . ?
N1K C1K S1K 111.7(5) . . ?
N4K C2K N2K 119.3(6) . . ?
N4K C2K N1K 115.6(6) . . ?
N2K C2K N1K 125.1(6) . . ?
N5K C3K N2K 119.0(6) . . ?
N5K C3K N3K 115.6(6) . . ?
N2K C3K N3K 125.5(6) . . ?
C9K C4K C5K 118.9(6) . . ?
C9K C4K S1K 118.9(5) . . ?
C5K C4K S1K 122.1(5) . . ?
C6K C5K C4K 120.5(6) . . ?
C6K C5K H5KA 119.8 . . ?
C4K C5K H5KA 119.8 . . ?
C5K C6K C7K 121.6(6) . . ?
C5K C6K H6KA 119.2 . . ?
C7K C6K H6KA 119.2 . . ?
C6K C7K C8K 118.5(6) . . ?
C6K C7K C10K 121.4(7) . . ?
C8K C7K C10K 120.1(7) . . ?
C7K C8K C9K 120.8(6) . . ?
C7K C8K H8KA 119.6 . . ?
C9K C8K H8KA 119.6 . . ?
C4K C9K C8K 119.8(6) . . ?
C4K C9K H9KA 120.1 . . ?
C8K C9K H9KA 120.1 . . ?
C7K C10K H11O 109.5 . . ?
C7K C10K H11P 109.5 . . ?
H11O C10K H11P 109.5 . . ?
C7K C10K H11Q 109.5 . . ?
H11O C10K H11Q 109.5 . . ?
H11P C10K H11Q 109.5 . . ?
N4K C11K C12K 108.1(5) . . ?
N4K C11K C13K 111.7(5) . . ?
C12K C11K C13K 111.7(5) . . ?
N4K C11K H11R 108.4 . . ?
C12K C11K H11R 108.4 . . ?
C13K C11K H11R 108.4 . . ?
C11K C12K H14S 109.5 . . ?
C11K C12K H14T 109.5 . . ?
H14S C12K H14T 109.5 . . ?
C11K C12K H14U 109.5 . . ?
H14S C12K H14U 109.5 . . ?
H14T C12K H14U 109.5 . . ?
C11K C13K H14V 109.5 . . ?
C11K C13K H14W 109.5 . . ?
H14V C13K H14W 109.5 . . ?
C11K C13K H14X 109.5 . . ?
H14V C13K H14X 109.5 . . ?
H14W C13K H14X 109.5 . . ?
N5K C14K C15K 110.9(5) . . ?
N5K C14K C16K 109.2(6) . . ?
C15K C14K C16K 111.4(6) . . ?
N5K C14K H14Y 108.4 . . ?
C15K C14K H14Y 108.4 . . ?
C16K C14K H14Y 108.4 . . ?
C14K C15K H17I 109.5 . . ?
C14K C15K H17J 109.5 . . ?
H17I C15K H17J 109.5 . . ?
C14K C15K H17K 109.5 . . ?
H17I C15K H17K 109.5 . . ?
H17J C15K H17K 109.5 . . ?
C14K C16K H17L 109.5 . . ?
C14K C16K H17M 109.5 . . ?
H17L C16K H17M 109.5 . . ?
C14K C16K H17N 109.5 . . ?
H17L C16K H17N 109.5 . . ?
H17M C16K H17N 109.5 . . ?
C4L S1L C1L 102.1(3) . . ?
C1L N1L C2L 113.3(5) . . ?
C2L N2L C3L 113.0(5) . . ?
C1L N3L C3L 113.3(5) . . ?
C2L N4L C11L 125.1(5) . . ?
C2L N4L H4LA 117.5 . . ?
C11L N4L H4LA 117.5 . . ?
C3L N5L C14L 125.4(5) . . ?
C3L N5L H5LB 117.3 . . ?
C14L N5L H5LB 117.3 . . ?
N3L C1L N1L 128.0(6) . . ?
N3L C1L S1L 118.7(5) . . ?
N1L C1L S1L 113.2(5) . . ?
N2L C2L N4L 119.0(6) . . ?
N2L C2L N1L 126.1(6) . . ?
N4L C2L N1L 114.9(6) . . ?
N5L C3L N3L 116.0(6) . . ?
N5L C3L N2L 118.1(6) . . ?
N3L C3L N2L 125.8(6) . . ?
C5L C4L C9L 119.4(6) . . ?
C5L C4L S1L 121.4(5) . . ?
C9L C4L S1L 119.2(5) . . ?
C4L C5L C6L 120.3(6) . . ?
C4L C5L H5LA 119.9 . . ?
C6L C5L H5LA 119.9 . . ?
C7L C6L C5L 121.4(6) . . ?
C7L C6L H6LA 119.3 . . ?
C5L C6L H6LA 119.3 . . ?
C6L C7L C8L 117.9(6) . . ?
C6L C7L C10L 120.7(6) . . ?
C8L C7L C10L 121.4(6) . . ?
C7L C8L C9L 121.4(6) . . ?
C7L C8L H8LA 119.3 . . ?
C9L C8L H8LA 119.3 . . ?
C4L C9L C8L 119.6(7) . . ?
C4L C9L H9LA 120.2 . . ?
C8L C9L H9LA 120.2 . . ?
C7L C10L H11S 109.5 . . ?
C7L C10L H11T 109.5 . . ?
H11S C10L H11T 109.5 . . ?
C7L C10L H11U 109.5 . . ?
H11S C10L H11U 109.5 . . ?
H11T C10L H11U 109.5 . . ?
N4L C11L C12L 109.4(5) . . ?
N4L C11L C13L 111.3(5) . . ?
C12L C11L C13L 110.8(5) . . ?
N4L C11L H11V 108.4 . . ?
C12L C11L H11V 108.4 . . ?
C13L C11L H11V 108.4 . . ?
C11L C12L H14Z 109.5 . . ?
C11L C12L H17O 109.5 . . ?
H14Z C12L H17O 109.5 . . ?
C11L C12L H17P 109.5 . . ?
H14Z C12L H17P 109.5 . . ?
H17O C12L H17P 109.5 . . ?
C11L C13L H17Q 109.5 . . ?
C11L C13L H17R 109.5 . . ?
H17Q C13L H17R 109.5 . . ?
C11L C13L H17S 109.5 . . ?
H17Q C13L H17S 109.5 . . ?
H17R C13L H17S 109.5 . . ?
N5L C14L C15L 109.8(5) . . ?
N5L C14L C16L 108.6(5) . . ?
C15L C14L C16L 112.6(6) . . ?
N5L C14L H17T 108.6 . . ?
C15L C14L H17T 108.6 . . ?
C16L C14L H17T 108.6 . . ?
C14L C15L H17U 109.5 . . ?
C14L C15L H17V 109.5 . . ?
H17U C15L H17V 109.5 . . ?
C14L C15L H17W 109.5 . . ?
H17U C15L H17W 109.5 . . ?
H17V C15L H17W 109.5 . . ?
C14L C16L H17X 109.5 . . ?
C14L C16L H17Y 109.5 . . ?
H17X C16L H17Y 109.5 . . ?
C14L C16L H17Z 109.5 . . ?
H17X C16L H17Z 109.5 . . ?
H17Y C16L H17Z 109.5 . . ?
C1M S1M C4M 102.6(3) . . ?
C1M N1M C2M 113.4(5) . . ?
C2M N2M C3M 114.6(5) . . ?
C1M N3M C3M 113.1(5) . . ?
C2M N4M C11M 124.0(5) . . ?
C2M N4M H4MA 118.0 . . ?
C11M N4M H4MA 118.0 . . ?
C3M N5M C14M 123.6(6) . . ?
C3M N5M H5MB 118.2 . . ?
C14M N5M H5MB 118.2 . . ?
N3M C1M N1M 128.4(6) . . ?
N3M C1M S1M 119.8(5) . . ?
N1M C1M S1M 111.9(5) . . ?
N4M C2M N2M 119.2(6) . . ?
N4M C2M N1M 115.7(6) . . ?
N2M C2M N1M 125.1(6) . . ?
N5M C3M N2M 118.1(6) . . ?
N5M C3M N3M 116.7(6) . . ?
N2M C3M N3M 125.2(6) . . ?
C5M C4M C9M 119.6(6) . . ?
C5M C4M S1M 121.1(5) . . ?
C9M C4M S1M 119.3(5) . . ?
C4M C5M C6M 121.0(7) . . ?
C4M C5M H5MA 119.5 . . ?
C6M C5M H5MA 119.5 . . ?
C5M C6M C7M 120.5(7) . . ?
C5M C6M H6MA 119.7 . . ?
C7M C6M H6MA 119.7 . . ?
C8M C7M C6M 118.1(6) . . ?
C8M C7M C10M 121.2(6) . . ?
C6M C7M C10M 120.7(6) . . ?
C7M C8M C9M 121.7(6) . . ?
C7M C8M H8MA 119.2 . . ?
C9M C8M H8MA 119.2 . . ?
C4M C9M C8M 119.1(6) . . ?
C4M C9M H9MA 120.4 . . ?
C8M C9M H9MA 120.4 . . ?
C7M C10M H11W 109.5 . . ?
C7M C10M H11X 109.5 . . ?
H11W C10M H11X 109.5 . . ?
C7M C10M H11Y 109.5 . . ?
H11W C10M H11Y 109.5 . . ?
H11X C10M H11Y 109.5 . . ?
N4M C11M C13M 112.4(5) . . ?
N4M C11M C12M 108.3(5) . . ?
C13M C11M C12M 112.0(6) . . ?
N4M C11M H11Z 108.0 . . ?
C13M C11M H11Z 108.0 . . ?
C12M C11M H11Z 108.0 . . ?
C11M C12M H18A 109.5 . . ?
C11M C12M H18B 109.5 . . ?
H18A C12M H18B 109.5 . . ?
C11M C12M H18C 109.5 . . ?
H18A C12M H18C 109.5 . . ?
H18B C12M H18C 109.5 . . ?
C11M C13M H18D 109.5 . . ?
C11M C13M H18E 109.5 . . ?
H18D C13M H18E 109.5 . . ?
C11M C13M H18F 109.5 . . ?
H18D C13M H18F 109.5 . . ?
H18E C13M H18F 109.5 . . ?
N5M C14M C16M 109.7(6) . . ?
N5M C14M C15M 110.2(6) . . ?
C16M C14M C15M 111.5(6) . . ?
N5M C14M H18G 108.4 . . ?
C16M C14M H18G 108.4 . . ?
C15M C14M H18G 108.4 . . ?
C14M C15M H18H 109.5 . . ?
C14M C15M H18I 109.5 . . ?
H18H C15M H18I 109.5 . . ?
C14M C15M H18J 109.5 . . ?
H18H C15M H18J 109.5 . . ?
H18I C15M H18J 109.5 . . ?
C14M C16M H18K 109.5 . . ?
C14M C16M H18L 109.5 . . ?
H18K C16M H18L 109.5 . . ?
C14M C16M H18M 109.5 . . ?
H18K C16M H18M 109.5 . . ?
H18L C16M H18M 109.5 . . ?
C1N S1N C4N 102.4(3) . . ?
C1N N1N C2N 112.6(5) . . ?
C3N N2N C2N 114.0(5) . . ?
C1N N3N C3N 113.2(5) . . ?
C2N N4N C11N 124.8(5) . . ?
C2N N4N H4NA 117.6 . . ?
C11N N4N H4NA 117.6 . . ?
C3N N5N C14N 123.8(6) . . ?
C3N N5N H5NB 118.1 . . ?
C14N N5N H5NB 118.1 . . ?
N3N C1N N1N 128.1(6) . . ?
N3N C1N S1N 120.3(5) . . ?
N1N C1N S1N 111.6(5) . . ?
N2N C2N N4N 117.9(6) . . ?
N2N C2N N1N 126.1(6) . . ?
N4N C2N N1N 116.0(6) . . ?
N5N C3N N2N 118.8(6) . . ?
N5N C3N N3N 115.7(6) . . ?
N2N C3N N3N 125.5(6) . . ?
C9N C4N C5N 118.8(6) . . ?
C9N C4N S1N 119.4(5) . . ?
C5N C4N S1N 121.7(5) . . ?
C6N C5N C4N 119.7(7) . . ?
C6N C5N H5NA 120.2 . . ?
C4N C5N H5NA 120.2 . . ?
C5N C6N C7N 122.2(7) . . ?
C5N C6N H6NA 118.9 . . ?
C7N C6N H6NA 118.9 . . ?
C8N C7N C6N 117.2(6) . . ?
C8N C7N C10N 121.0(6) . . ?
C6N C7N C10N 121.8(7) . . ?
C9N C8N C7N 122.0(6) . . ?
C9N C8N H8NA 119.0 . . ?
C7N C8N H8NA 119.0 . . ?
C8N C9N C4N 120.1(6) . . ?
C8N C9N H9NA 120.0 . . ?
C4N C9N H9NA 120.0 . . ?
C7N C10N H18N 109.5 . . ?
C7N C10N H18O 109.5 . . ?
H18N C10N H18O 109.5 . . ?
C7N C10N H18P 109.5 . . ?
H18N C10N H18P 109.5 . . ?
H18O C10N H18P 109.5 . . ?
N4N C11N C12N 108.8(5) . . ?
N4N C11N C13N 112.3(5) . . ?
C12N C11N C13N 111.5(6) . . ?
N4N C11N H18Q 108.0 . . ?
C12N C11N H18Q 108.0 . . ?
C13N C11N H18Q 108.0 . . ?
C11N C12N H18R 109.5 . . ?
C11N C12N H18S 109.5 . . ?
H18R C12N H18S 109.5 . . ?
C11N C12N H18T 109.5 . . ?
H18R C12N H18T 109.5 . . ?
H18S C12N H18T 109.5 . . ?
C11N C13N H18U 109.5 . . ?
C11N C13N H18V 109.5 . . ?
H18U C13N H18V 109.5 . . ?
C11N C13N H18W 109.5 . . ?
H18U C13N H18W 109.5 . . ?
H18V C13N H18W 109.5 . . ?
N5N C14N C15N 110.8(6) . . ?
N5N C14N C16N 108.7(6) . . ?
C15N C14N C16N 112.4(6) . . ?
N5N C14N H18X 108.3 . . ?
C15N C14N H18X 108.3 . . ?
C16N C14N H18X 108.3 . . ?
C14N C15N H18Y 109.5 . . ?
C14N C15N H18Z 109.5 . . ?
H18Y C15N H18Z 109.5 . . ?
C14N C15N H19A 109.5 . . ?
H18Y C15N H19A 109.5 . . ?
H18Z C15N H19A 109.5 . . ?
C14N C16N H19B 109.5 . . ?
C14N C16N H19C 109.5 . . ?
H19B C16N H19C 109.5 . . ?
C14N C16N H19D 109.5 . . ?
H19B C16N H19D 109.5 . . ?
H19C C16N H19D 109.5 . . ?
C1O S1O C4O 102.4(3) . . ?
C1O N1O C2O 112.2(5) . . ?
C2O N2O C3O 114.2(5) . . ?
C1O N3O C3O 113.0(5) . . ?
C2O N4O C11O 124.4(5) . . ?
C2O N4O H4OA 117.8 . . ?
C11O N4O H4OA 117.8 . . ?
C3O N5O C14O 124.0(6) . . ?
C3O N5O H5OB 118.0 . . ?
C14O N5O H5OB 118.0 . . ?
N3O C1O N1O 128.6(6) . . ?
N3O C1O S1O 119.3(5) . . ?
N1O C1O S1O 112.1(5) . . ?
N2O C2O N4O 118.3(6) . . ?
N2O C2O N1O 126.2(6) . . ?
N4O C2O N1O 115.5(6) . . ?
N5O C3O N2O 118.5(6) . . ?
N5O C3O N3O 116.2(6) . . ?
N2O C3O N3O 125.3(6) . . ?
C9O C4O C5O 119.9(6) . . ?
C9O C4O S1O 119.6(5) . . ?
C5O C4O S1O 120.4(5) . . ?
C6O C5O C4O 119.0(6) . . ?
C6O C5O H5OA 120.5 . . ?
C4O C5O H5OA 120.5 . . ?
C5O C6O C7O 121.5(6) . . ?
C5O C6O H6OA 119.2 . . ?
C7O C6O H6OA 119.2 . . ?
C8O C7O C6O 118.2(6) . . ?
C8O C7O C10O 120.6(6) . . ?
C6O C7O C10O 121.1(6) . . ?
C7O C8O C9O 121.2(6) . . ?
C7O C8O H8OA 119.4 . . ?
C9O C8O H8OA 119.4 . . ?
C4O C9O C8O 120.1(6) . . ?
C4O C9O H9OA 120.0 . . ?
C8O C9O H9OA 120.0 . . ?
C7O C10O H19E 109.5 . . ?
C7O C10O H19F 109.5 . . ?
H19E C10O H19F 109.5 . . ?
C7O C10O H19G 109.5 . . ?
H19E C10O H19G 109.5 . . ?
H19F C10O H19G 109.5 . . ?
N4O C11O C12O 108.8(5) . . ?
N4O C11O C13O 111.5(5) . . ?
C12O C11O C13O 111.8(6) . . ?
N4O C11O H19H 108.2 . . ?
C12O C11O H19H 108.2 . . ?
C13O C11O H19H 108.2 . . ?
C11O C12O H19I 109.5 . . ?
C11O C12O H19J 109.5 . . ?
H19I C12O H19J 109.5 . . ?
C11O C12O H19K 109.5 . . ?
H19I C12O H19K 109.5 . . ?
H19J C12O H19K 109.5 . . ?
C11O C13O H19L 109.5 . . ?
C11O C13O H19M 109.5 . . ?
H19L C13O H19M 109.5 . . ?
C11O C13O H19N 109.5 . . ?
H19L C13O H19N 109.5 . . ?
H19M C13O H19N 109.5 . . ?
N5O C14O C15O 111.0(6) . . ?
N5O C14O C16O 107.9(6) . . ?
C15O C14O C16O 112.9(6) . . ?
N5O C14O H19O 108.3 . . ?
C15O C14O H19O 108.3 . . ?
C16O C14O H19O 108.3 . . ?
C14O C15O H19P 109.5 . . ?
C14O C15O H19Q 109.5 . . ?
H19P C15O H19Q 109.5 . . ?
C14O C15O H19R 109.5 . . ?
H19P C15O H19R 109.5 . . ?
H19Q C15O H19R 109.5 . . ?
C14O C16O H19S 109.5 . . ?
C14O C16O H19T 109.5 . . ?
H19S C16O H19T 109.5 . . ?
C14O C16O H19U 109.5 . . ?
H19S C16O H19U 109.5 . . ?
H19T C16O H19U 109.5 . . ?
C1P S1P C4P 102.5(3) . . ?
C1P N1P C2P 113.4(5) . . ?
C2P N2P C3P 114.4(5) . . ?
C1P N3P C3P 112.4(5) . . ?
C2P N4P C11P 124.7(5) . . ?
C2P N4P H4PA 117.6 . . ?
C11P N4P H4PA 117.6 . . ?
C3P N5P C14P 124.3(6) . . ?
C3P N5P H5PB 117.9 . . ?
C14P N5P H5PB 117.9 . . ?
N1P C1P N3P 129.1(6) . . ?
N1P C1P S1P 112.0(5) . . ?
N3P C1P S1P 118.9(5) . . ?
N4P C2P N2P 118.9(6) . . ?
N4P C2P N1P 116.2(6) . . ?
N2P C2P N1P 124.8(6) . . ?
N5P C3P N3P 116.6(6) . . ?
N5P C3P N2P 117.7(6) . . ?
N3P C3P N2P 125.7(6) . . ?
C5P C4P C9P 120.3(6) . . ?
C5P C4P S1P 120.7(5) . . ?
C9P C4P S1P 119.1(5) . . ?
C4P C5P C6P 119.7(6) . . ?
C4P C5P H5PA 120.1 . . ?
C6P C5P H5PA 120.1 . . ?
C5P C6P C7P 121.0(7) . . ?
C5P C6P H6PA 119.5 . . ?
C7P C6P H6PA 119.5 . . ?
C8P C7P C6P 118.2(6) . . ?
C8P C7P C10P 121.0(6) . . ?
C6P C7P C10P 120.8(6) . . ?
C7P C8P C9P 121.5(6) . . ?
C7P C8P H8PA 119.3 . . ?
C9P C8P H8PA 119.3 . . ?
C4P C9P C8P 119.3(6) . . ?
C4P C9P H9PA 120.4 . . ?
C8P C9P H9PA 120.4 . . ?
C7P C10P H19V 109.5 . . ?
C7P C10P H19W 109.5 . . ?
H19V C10P H19W 109.5 . . ?
C7P C10P H19X 109.5 . . ?
H19V C10P H19X 109.5 . . ?
H19W C10P H19X 109.5 . . ?
N4P C11P C13P 113.1(5) . . ?
N4P C11P C12P 109.1(5) . . ?
C13P C11P C12P 111.5(6) . . ?
N4P C11P H19Y 107.7 . . ?
C13P C11P H19Y 107.7 . . ?
C12P C11P H19Y 107.7 . . ?
C11P C12P H19Z 109.5 . . ?
C11P C12P H1:A 109.5 . . ?
H19Z C12P H1:A 109.5 . . ?
C11P C12P H1:B 109.5 . . ?
H19Z C12P H1:B 109.5 . . ?
H1:A C12P H1:B 109.5 . . ?
C11P C13P H1:C 109.5 . . ?
C11P C13P H1:D 109.5 . . ?
H1:C C13P H1:D 109.5 . . ?
C11P C13P H1:E 109.5 . . ?
H1:C C13P H1:E 109.5 . . ?
H1:D C13P H1:E 109.5 . . ?
N5P C14P C16P 109.2(6) . . ?
N5P C14P C15P 110.4(6) . . ?
C16P C14P C15P 111.9(6) . . ?
N5P C14P H1:F 108.4 . . ?
C16P C14P H1:F 108.4 . . ?
C15P C14P H1:F 108.4 . . ?
C14P C15P H1:G 109.5 . . ?
C14P C15P H1:H 109.5 . . ?
H1:G C15P H1:H 109.5 . . ?
C14P C15P H1:I 109.5 . . ?
H1:G C15P H1:I 109.5 . . ?
H1:H C15P H1:I 109.5 . . ?
C14P C16P H1:J 109.5 . . ?
C14P C16P H1:K 109.5 . . ?
H1:J C16P H1:K 109.5 . . ?
C14P C16P H1:L 109.5 . . ?
H1:J C16P H1:L 109.5 . . ?
H1:K C16P H1:L 109.5 . . ?
O1SA S1SA C2SA 106.3(3) . . ?
O1SA S1SA C1SA 105.2(3) . . ?
C2SA S1SA C1SA 97.3(3) . . ?
S1SA C1SA H1SA 109.5 . . ?
S1SA C1SA H1SB 109.5 . . ?
H1SA C1SA H1SB 109.5 . . ?
S1SA C1SA H1SC 109.5 . . ?
H1SA C1SA H1SC 109.5 . . ?
H1SB C1SA H1SC 109.5 . . ?
S1SA C2SA H2SA 109.5 . . ?
S1SA C2SA H2SB 109.5 . . ?
H2SA C2SA H2SB 109.5 . . ?
S1SA C2SA H2SC 109.5 . . ?
H2SA C2SA H2SC 109.5 . . ?
H2SB C2SA H2SC 109.5 . . ?
O1SB S1SB C1SB 105.9(3) . . ?
O1SB S1SB C2SB 104.8(3) . . ?
C1SB S1SB C2SB 97.3(3) . . ?
S1SB C1SB H1SD 109.5 . . ?
S1SB C1SB H1SE 109.5 . . ?
H1SD C1SB H1SE 109.5 . . ?
S1SB C1SB H1SF 109.5 . . ?
H1SD C1SB H1SF 109.5 . . ?
H1SE C1SB H1SF 109.5 . . ?
S1SB C2SB H2SD 109.5 . . ?
S1SB C2SB H2SE 109.5 . . ?
H2SD C2SB H2SE 109.5 . . ?
S1SB C2SB H2SF 109.5 . . ?
H2SD C2SB H2SF 109.5 . . ?
H2SE C2SB H2SF 109.5 . . ?
O1SC S1SC C1SC 104.5(3) . . ?
O1SC S1SC C2SC 106.8(3) . . ?
C1SC S1SC C2SC 97.5(3) . . ?
S1SC C1SC H1SG 109.5 . . ?
S1SC C1SC H1SH 109.5 . . ?
H1SG C1SC H1SH 109.5 . . ?
S1SC C1SC H1SI 109.5 . . ?
H1SG C1SC H1SI 109.5 . . ?
H1SH C1SC H1SI 109.5 . . ?
S1SC C2SC H2SG 109.5 . . ?
S1SC C2SC H2SH 109.5 . . ?
H2SG C2SC H2SH 109.5 . . ?
S1SC C2SC H2SI 109.5 . . ?
H2SG C2SC H2SI 109.5 . . ?
H2SH C2SC H2SI 109.5 . . ?
O1SD S1SD C2SD 106.6(3) . . ?
O1SD S1SD C1SD 105.1(3) . . ?
C2SD S1SD C1SD 97.6(3) . . ?
S1SD C1SD H1SJ 109.5 . . ?
S1SD C1SD H1SK 109.5 . . ?
H1SJ C1SD H1SK 109.5 . . ?
S1SD C1SD H1SL 109.5 . . ?
H1SJ C1SD H1SL 109.5 . . ?
H1SK C1SD H1SL 109.5 . . ?
S1SD C2SD H2SJ 109.5 . . ?
S1SD C2SD H2SK 109.5 . . ?
H2SJ C2SD H2SK 109.5 . . ?
S1SD C2SD H2SL 109.5 . . ?
H2SJ C2SD H2SL 109.5 . . ?
H2SK C2SD H2SL 109.5 . . ?
O1SE S1SE C2SE 107.5(3) . . ?
O1SE S1SE C1SE 105.3(3) . . ?
C2SE S1SE C1SE 97.6(4) . . ?
S1SE C1SE H1SP 109.5 . . ?
S1SE C1SE H1SQ 109.5 . . ?
H1SP C1SE H1SQ 109.5 . . ?
S1SE C1SE H1SR 109.5 . . ?
H1SP C1SE H1SR 109.5 . . ?
H1SQ C1SE H1SR 109.5 . . ?
S1SE C2SE H2SP 109.5 . . ?
S1SE C2SE H2SQ 109.5 . . ?
H2SP C2SE H2SQ 109.5 . . ?
S1SE C2SE H2SR 109.5 . . ?
H2SP C2SE H2SR 109.5 . . ?
H2SQ C2SE H2SR 109.5 . . ?
O1SK S1SK C2SK 107(4) . . ?
O1SK S1SK C1SK 105(4) . . ?
C2SK S1SK C1SK 98(3) . . ?
S1SK C1SK H1SS 109.4 . . ?
S1SK C1SK H1ST 109.6 . . ?
H1SS C1SK H1ST 109.5 . . ?
S1SK C1SK H1SU 109.4 . . ?
H1SS C1SK H1SU 109.5 . . ?
H1ST C1SK H1SU 109.5 . . ?
S1SK C2SK H2SS 109.2 . . ?
S1SK C2SK H2ST 110.3 . . ?
H2SS C2SK H2ST 109.5 . . ?
S1SK C2SK H2SU 108.8 . . ?
H2SS C2SK H2SU 109.5 . . ?
H2ST C2SK H2SU 109.5 . . ?
O1SF S1SF C1SF 104.8(3) . . ?
O1SF S1SF C2SF 105.9(3) . . ?
C1SF S1SF C2SF 97.9(3) . . ?
S1SF C1SF H1SM 109.5 . . ?
S1SF C1SF H1SN 109.5 . . ?
H1SM C1SF H1SN 109.5 . . ?
S1SF C1SF H1SO 109.5 . . ?
H1SM C1SF H1SO 109.5 . . ?
H1SN C1SF H1SO 109.5 . . ?
S1SF C2SF H2SM 109.5 . . ?
S1SF C2SF H2SN 109.5 . . ?
H2SM C2SF H2SN 109.5 . . ?
S1SF C2SF H2SO 109.5 . . ?
H2SM C2SF H2SO 109.5 . . ?
H2SN C2SF H2SO 109.5 . . ?
O1SG S1SG C2SG 105.2(5) . . ?
O1SG S1SG C1SG 105.8(6) . . ?
C2SG S1SG C1SG 97.2(7) . . ?
S1SG C1SG H1SV 109.5 . . ?
S1SG C1SG H1SW 109.5 . . ?
H1SV C1SG H1SW 109.5 . . ?
S1SG C1SG H1SX 109.5 . . ?
H1SV C1SG H1SX 109.5 . . ?
H1SW C1SG H1SX 109.5 . . ?
S1SG C2SG H2SV 109.5 . . ?
S1SG C2SG H2SW 109.5 . . ?
H2SV C2SG H2SW 109.5 . . ?
S1SG C2SG H2SX 109.5 . . ?
H2SV C2SG H2SX 109.5 . . ?
H2SW C2SG H2SX 109.5 . . ?
O1SJ S1SJ C2SJ 104(4) . . ?
O1SJ S1SJ C1SJ 103(3) . . ?
C2SJ S1SJ C1SJ 95(3) . . ?
S1SJ C1SJ H1SY 109.5 . . ?
S1SJ C1SJ H1SZ 109.5 . . ?
H1SY C1SJ H1SZ 109.5 . . ?
S1SJ C1SJ H1TA 109.5 . . ?
H1SY C1SJ H1TA 109.5 . . ?
H1SZ C1SJ H1TA 109.5 . . ?
S1SJ C2SJ H2SY 109.5 . . ?
S1SJ C2SJ H2SZ 109.4 . . ?
H2SY C2SJ H2SZ 109.5 . . ?
S1SJ C2SJ H2TA 109.5 . . ?
H2SY C2SJ H2TA 109.5 . . ?
H2SZ C2SJ H2TA 109.5 . . ?
O1SH S1SH C1SH 105.6(13) . . ?
O1SH S1SH C2SH 106.6(13) . . ?
C1SH S1SH C2SH 96.2(15) . . ?
S1SH C1SH H1TB 109.5 . . ?
S1SH C1SH H1TC 109.5 . . ?
H1TB C1SH H1TC 109.5 . . ?
S1SH C1SH H1TD 109.5 . . ?
H1TB C1SH H1TD 109.5 . . ?
H1TC C1SH H1TD 109.5 . . ?
S1SH C2SH H2TB 109.5 . . ?
S1SH C2SH H2TC 109.5 . . ?
H2TB C2SH H2TC 109.5 . . ?
S1SH C2SH H2TD 109.5 . . ?
H2TB C2SH H2TD 109.5 . . ?
H2TC C2SH H2TD 109.5 . . ?
O1SI S1SI C1SI 105(2) . . ?
O1SI S1SI C2SI 107(2) . . ?
C1SI S1SI C2SI 97(2) . . ?
S1SI C1SI H1TE 109.5 . . ?
S1SI C1SI H1TF 109.5 . . ?
H1TE C1SI H1TF 109.5 . . ?
S1SI C1SI H1TG 109.5 . . ?
H1TE C1SI H1TG 109.5 . . ?
H1TF C1SI H1TG 109.5 . . ?
S1SI C2SI H2TE 109.5 . . ?
S1SI C2SI H2TF 109.5 . . ?
H2TE C2SI H2TF 109.5 . . ?
S1SI C2SI H2TG 109.5 . . ?
H2TE C2SI H2TG 109.5 . . ?
H2TF C2SI H2TG 109.5 . . ?

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
C3A N3A C1A N1A 1.5(9) . . . . ?
C3A N3A C1A S1A -178.3(4) . . . . ?
C2A N1A C1A N3A 4.1(9) . . . . ?
C2A N1A C1A S1A -176.1(4) . . . . ?
C4A S1A C1A N3A -12.4(6) . . . . ?
C4A S1A C1A N1A 167.8(4) . . . . ?
C3A N2A C2A N4A -176.8(5) . . . . ?
C3A N2A C2A N1A 1.8(9) . . . . ?
C11A N4A C2A N2A 1.5(9) . . . . ?
C11A N4A C2A N1A -177.2(5) . . . . ?
C1A N1A C2A N2A -5.9(8) . . . . ?
C1A N1A C2A N4A 172.8(5) . . . . ?
C14A N5A C3A N3A -176.0(5) . . . . ?
C14A N5A C3A N2A 3.3(9) . . . . ?
C1A N3A C3A N5A 172.8(5) . . . . ?
C1A N3A C3A N2A -6.4(9) . . . . ?
C2A N2A C3A N5A -174.3(5) . . . . ?
C2A N2A C3A N3A 4.8(9) . . . . ?
C1A S1A C4A C5A 79.2(6) . . . . ?
C1A S1A C4A C9A -104.1(5) . . . . ?
C9A C4A C5A C6A 2.4(9) . . . . ?
S1A C4A C5A C6A 179.1(5) . . . . ?
C4A C5A C6A C7A -0.8(10) . . . . ?
C5A C6A C7A C8A -1.2(10) . . . . ?
C5A C6A C7A C10A 177.1(6) . . . . ?
C6A C7A C8A C9A 1.8(10) . . . . ?
C10A C7A C8A C9A -176.6(6) . . . . ?
C7A C8A C9A C4A -0.2(10) . . . . ?
C5A C4A C9A C8A -1.9(10) . . . . ?
S1A C4A C9A C8A -178.6(5) . . . . ?
C2A N4A C11A C12A 166.1(5) . . . . ?
C2A N4A C11A C13A -70.1(7) . . . . ?
C3A N5A C14A C16A -93.6(7) . . . . ?
C3A N5A C14A C15A 143.6(6) . . . . ?
C3B N3B C1B N1B -2.4(9) . . . . ?
C3B N3B C1B S1B 177.5(4) . . . . ?
C2B N1B C1B N3B -2.6(9) . . . . ?
C2B N1B C1B S1B 177.5(4) . . . . ?
C4B S1B C1B N3B 9.9(6) . . . . ?
C4B S1B C1B N1B -170.2(4) . . . . ?
C11B N4B C2B N2B 2.6(9) . . . . ?
C11B N4B C2B N1B -178.7(5) . . . . ?
C3B N2B C2B N4B 175.7(5) . . . . ?
C3B N2B C2B N1B -2.8(9) . . . . ?
C1B N1B C2B N4B -173.1(5) . . . . ?
C1B N1B C2B N2B 5.5(9) . . . . ?
C14B N5B C3B N2B -5.1(9) . . . . ?
C14B N5B C3B N3B 173.9(5) . . . . ?
C2B N2B C3B N5B 175.8(5) . . . . ?
C2B N2B C3B N3B -3.1(9) . . . . ?
C1B N3B C3B N5B -173.5(5) . . . . ?
C1B N3B C3B N2B 5.5(9) . . . . ?
C1B S1B C4B C9B 103.3(5) . . . . ?
C1B S1B C4B C5B -76.6(6) . . . . ?
C9B C4B C5B C6B -1.2(9) . . . . ?
S1B C4B C5B C6B 178.7(5) . . . . ?
C4B C5B C6B C7B -0.4(10) . . . . ?
C5B C6B C7B C8B 2.2(10) . . . . ?
C5B C6B C7B C10B -176.8(6) . . . . ?
C6B C7B C8B C9B -2.5(9) . . . . ?
C10B C7B C8B C9B 176.5(6) . . . . ?
C7B C8B C9B C4B 1.0(10) . . . . ?
C5B C4B C9B C8B 0.9(9) . . . . ?
S1B C4B C9B C8B -179.0(5) . . . . ?
C2B N4B C11B C12B -157.8(6) . . . . ?
C2B N4B C11B C13B 80.4(7) . . . . ?
C3B N5B C14B C15B 92.6(7) . . . . ?
C3B N5B C14B C16B -144.0(6) . . . . ?
C3C N3C C1C N1C -0.8(9) . . . . ?
C3C N3C C1C S1C -179.0(4) . . . . ?
C2C N1C C1C N3C 4.7(9) . . . . ?
C2C N1C C1C S1C -177.0(4) . . . . ?
C4C S1C C1C N3C -10.0(6) . . . . ?
C4C S1C C1C N1C 171.5(4) . . . . ?
C3C N2C C2C N4C 175.1(5) . . . . ?
C3C N2C C2C N1C -3.3(9) . . . . ?
C11C N4C C2C N2C -4.3(9) . . . . ?
C11C N4C C2C N1C 174.2(5) . . . . ?
C1C N1C C2C N2C -2.4(9) . . . . ?
C1C N1C C2C N4C 179.2(5) . . . . ?
C2C N2C C3C N5C -172.8(5) . . . . ?
C2C N2C C3C N3C 8.0(9) . . . . ?
C14C N5C C3C N2C 9.8(9) . . . . ?
C14C N5C C3C N3C -170.9(6) . . . . ?
C1C N3C C3C N2C -6.2(9) . . . . ?
C1C N3C C3C N5C 174.6(5) . . . . ?
C1C S1C C4C C9C -101.7(5) . . . . ?
C1C S1C C4C C5C 81.0(6) . . . . ?
C9C C4C C5C C6C 1.4(9) . . . . ?
S1C C4C C5C C6C 178.8(5) . . . . ?
C4C C5C C6C C7C -1.2(10) . . . . ?
C5C C6C C7C C8C 0.5(10) . . . . ?
C5C C6C C7C C10C 177.3(6) . . . . ?
C6C C7C C8C C9C -0.1(9) . . . . ?
C10C C7C C8C C9C -176.9(6) . . . . ?
C5C C4C C9C C8C -1.0(9) . . . . ?
S1C C4C C9C C8C -178.4(5) . . . . ?
C7C C8C C9C C4C 0.4(9) . . . . ?
C2C N4C C11C C13C 88.0(7) . . . . ?
C2C N4C C11C C12C -148.3(6) . . . . ?
C3C N5C C14C C15C -107.8(8) . . . . ?
C3C N5C C14C C16C 128.6(7) . . . . ?
C3D N3D C1D N1D 3.3(9) . . . . ?
C3D N3D C1D S1D -177.0(4) . . . . ?
C2D N1D C1D N3D 2.7(9) . . . . ?
C2D N1D C1D S1D -177.1(4) . . . . ?
C4D S1D C1D N3D -6.7(6) . . . . ?
C4D S1D C1D N1D 173.0(4) . . . . ?
C11D N4D C2D N2D -2.8(9) . . . . ?
C11D N4D C2D N1D 177.5(5) . . . . ?
C3D N2D C2D N4D -175.7(5) . . . . ?
C3D N2D C2D N1D 3.9(9) . . . . ?
C1D N1D C2D N4D 173.0(5) . . . . ?
C1D N1D C2D N2D -6.6(9) . . . . ?
C2D N2D C3D N5D -176.2(5) . . . . ?
C2D N2D C3D N3D 3.4(9) . . . . ?
C14D N5D C3D N2D 5.9(9) . . . . ?
C14D N5D C3D N3D -173.8(5) . . . . ?
C1D N3D C3D N2D -6.6(9) . . . . ?
C1D N3D C3D N5D 173.0(5) . . . . ?
C1D S1D C4D C9D -102.3(5) . . . . ?
C1D S1D C4D C5D 77.5(6) . . . . ?
C9D C4D C5D C6D 2.6(10) . . . . ?
S1D C4D C5D C6D -177.1(5) . . . . ?
C4D C5D C6D C7D -1.0(10) . . . . ?
C5D C6D C7D C8D -1.6(10) . . . . ?
C5D C6D C7D C10D 176.5(6) . . . . ?
C6D C7D C8D C9D 2.7(9) . . . . ?
C10D C7D C8D C9D -175.4(6) . . . . ?
C5D C4D C9D C8D -1.6(10) . . . . ?
S1D C4D C9D C8D 178.2(5) . . . . ?
C7D C8D C9D C4D -1.2(10) . . . . ?
C2D N4D C11D C12D 156.0(6) . . . . ?
C2D N4D C11D C13D -81.9(7) . . . . ?
C3D N5D C14D C16D 143.9(6) . . . . ?
C3D N5D C14D C15D -93.5(7) . . . . ?
C3E N3E C1E N1E -0.8(9) . . . . ?
C3E N3E C1E S1E 178.6(4) . . . . ?
C2E N1E C1E N3E -4.6(9) . . . . ?
C2E N1E C1E S1E 175.9(4) . . . . ?
C4E S1E C1E N3E 11.3(6) . . . . ?
C4E S1E C1E N1E -169.2(4) . . . . ?
C11E N4E C2E N2E -1.8(9) . . . . ?
C11E N4E C2E N1E 177.5(5) . . . . ?
C3E N2E C2E N4E 176.7(5) . . . . ?
C3E N2E C2E N1E -2.5(9) . . . . ?
C1E N1E C2E N4E -172.9(5) . . . . ?
C1E N1E C2E N2E 6.4(8) . . . . ?
C2E N2E C3E N5E 175.0(5) . . . . ?
C2E N2E C3E N3E -4.0(9) . . . . ?
C14E N5E C3E N2E -2.5(9) . . . . ?
C14E N5E C3E N3E 176.5(6) . . . . ?
C1E N3E C3E N2E 5.5(9) . . . . ?
C1E N3E C3E N5E -173.5(5) . . . . ?
C1E S1E C4E C9E 103.0(5) . . . . ?
C1E S1E C4E C5E -78.4(6) . . . . ?
C9E C4E C5E C6E -1.0(9) . . . . ?
S1E C4E C5E C6E -179.6(5) . . . . ?
C4E C5E C6E C7E 0.2(10) . . . . ?
C5E C6E C7E C8E 1.3(10) . . . . ?
C5E C6E C7E C10E -177.2(6) . . . . ?
C6E C7E C8E C9E -2.0(10) . . . . ?
C10E C7E C8E C9E 176.4(6) . . . . ?
C7E C8E C9E C4E 1.3(10) . . . . ?
C5E C4E C9E C8E 0.2(9) . . . . ?
S1E C4E C9E C8E 178.8(5) . . . . ?
C2E N4E C11E C12E -164.5(5) . . . . ?
C2E N4E C11E C13E 72.1(7) . . . . ?
C3E N5E C14E C15E 96.1(7) . . . . ?
C3E N5E C14E C16E -140.8(6) . . . . ?
C3F N3F C1F N1F 1.0(9) . . . . ?
C3F N3F C1F S1F -178.9(4) . . . . ?
C2F N1F C1F N3F -3.7(10) . . . . ?
C2F N1F C1F S1F 176.2(4) . . . . ?
C4F S1F C1F N3F -9.2(6) . . . . ?
C4F S1F C1F N1F 170.9(5) . . . . ?
C11F N4F C2F N2F 3.6(9) . . . . ?
C11F N4F C2F N1F -175.9(5) . . . . ?
C3F N2F C2F N4F -177.0(6) . . . . ?
C3F N2F C2F N1F 2.4(9) . . . . ?
C1F N1F C2F N4F -178.7(5) . . . . ?
C1F N1F C2F N2F 1.8(9) . . . . ?
C2F N2F C3F N5F 173.7(5) . . . . ?
C2F N2F C3F N3F -5.7(9) . . . . ?
C14F N5F C3F N2F 1.0(9) . . . . ?
C14F N5F C3F N3F -179.6(5) . . . . ?
C1F N3F C3F N2F 4.2(9) . . . . ?
C1F N3F C3F N5F -175.2(5) . . . . ?
C1F S1F C4F C9F 115.0(6) . . . . ?
C1F S1F C4F C5F -66.2(6) . . . . ?
C9F C4F C5F C6F -0.4(10) . . . . ?
S1F C4F C5F C6F -179.2(5) . . . . ?
C4F C5F C6F C7F 1.3(10) . . . . ?
C5F C6F C7F C8F -1.3(10) . . . . ?
C5F C6F C7F C10F 179.7(6) . . . . ?
C6F C7F C8F C9F 0.4(10) . . . . ?
C10F C7F C8F C9F 179.4(6) . . . . ?
C7F C8F C9F C4F 0.5(10) . . . . ?
C5F C4F C9F C8F -0.5(10) . . . . ?
S1F C4F C9F C8F 178.4(5) . . . . ?
C2F N4F C11F C12F 153.6(6) . . . . ?
C2F N4F C11F C13F -82.9(8) . . . . ?
C3F N5F C14F C15F 83.2(8) . . . . ?
C3F N5F C14F C16F -153.6(6) . . . . ?
C3G N3G C1G N1G -0.6(9) . . . . ?
C3G N3G C1G S1G 179.0(4) . . . . ?
C2G N1G C1G N3G -3.1(9) . . . . ?
C2G N1G C1G S1G 177.3(4) . . . . ?
C4G S1G C1G N3G 8.8(6) . . . . ?
C4G S1G C1G N1G -171.5(5) . . . . ?
C11G N4G C2G N2G 0.8(9) . . . . ?
C11G N4G C2G N1G -177.4(5) . . . . ?
C3G N2G C2G N4G -176.9(5) . . . . ?
C3G N2G C2G N1G 1.1(9) . . . . ?
C1G N1G C2G N4G -179.1(5) . . . . ?
C1G N1G C2G N2G 2.8(9) . . . . ?
C2G N2G C3G N5G 176.0(5) . . . . ?
C2G N2G C3G N3G -5.7(9) . . . . ?
C14G N5G C3G N2G -4.5(10) . . . . ?
C14G N5G C3G N3G 177.1(6) . . . . ?
C1G N3G C3G N2G 5.5(9) . . . . ?
C1G N3G C3G N5G -176.2(5) . . . . ?
C1G S1G C4G C9G 110.7(5) . . . . ?
C1G S1G C4G C5G -73.4(6) . . . . ?
C9G C4G C5G C6G -0.7(9) . . . . ?
S1G C4G C5G C6G -176.6(5) . . . . ?
C4G C5G C6G C7G 0.6(10) . . . . ?
C5G C6G C7G C8G -0.5(10) . . . . ?
C5G C6G C7G C10G -177.8(6) . . . . ?
C6G C7G C8G C9G 0.6(10) . . . . ?
C10G C7G C8G C9G 177.9(6) . . . . ?
C5G C4G C9G C8G 0.8(10) . . . . ?
S1G C4G C9G C8G 176.8(5) . . . . ?
C7G C8G C9G C4G -0.8(10) . . . . ?
C2G N4G C11G C13G -80.2(8) . . . . ?
C2G N4G C11G C12G 157.8(6) . . . . ?
C3G N5G C14G C16G -144.2(6) . . . . ?
C3G N5G C14G C15G 90.6(8) . . . . ?
C3H N3H C1H N1H 0.9(9) . . . . ?
C3H N3H C1H S1H -179.9(4) . . . . ?
C2H N1H C1H N3H -4.1(9) . . . . ?
C2H N1H C1H S1H 176.7(4) . . . . ?
C4H S1H C1H N3H 10.8(6) . . . . ?
C4H S1H C1H N1H -169.9(5) . . . . ?
C11H N4H C2H N2H 1.9(9) . . . . ?
C11H N4H C2H N1H -176.5(5) . . . . ?
C3H N2H C2H N4H -176.2(5) . . . . ?
C3H N2H C2H N1H 2.1(9) . . . . ?
C1H N1H C2H N4H -179.3(5) . . . . ?
C1H N1H C2H N2H 2.4(9) . . . . ?
C2H N2H C3H N5H 172.1(5) . . . . ?
C2H N2H C3H N3H -5.9(9) . . . . ?
C14H N5H C3H N2H -8.9(10) . . . . ?
C14H N5H C3H N3H 169.3(6) . . . . ?
C1H N3H C3H N2H 4.6(9) . . . . ?
C1H N3H C3H N5H -173.5(5) . . . . ?
C1H S1H C4H C5H -80.9(6) . . . . ?
C1H S1H C4H C9H 101.7(5) . . . . ?
C9H C4H C5H C6H -0.8(10) . . . . ?
S1H C4H C5H C6H -178.1(5) . . . . ?
C4H C5H C6H C7H -0.3(10) . . . . ?
C5H C6H C7H C8H 1.2(10) . . . . ?
C5H C6H C7H C10H -177.9(6) . . . . ?
C6H C7H C8H C9H -0.9(10) . . . . ?
C10H C7H C8H C9H 178.2(6) . . . . ?
C7H C8H C9H C4H -0.2(10) . . . . ?
C5H C4H C9H C8H 1.1(9) . . . . ?
S1H C4H C9H C8H 178.5(5) . . . . ?
C2H N4H C11H C12H 150.1(6) . . . . ?
C2H N4H C11H C13H -86.4(7) . . . . ?
C3H N5H C14H C15H 110.4(8) . . . . ?
C3H N5H C14H C16H -125.8(7) . . . . ?
C3I N3I C1I N1I -1.1(10) . . . . ?
C3I N3I C1I S1I 179.8(4) . . . . ?
C2I N1I C1I N3I 4.5(10) . . . . ?
C2I N1I C1I S1I -176.4(4) . . . . ?
C4I S1I C1I N3I 9.3(6) . . . . ?
C4I S1I C1I N1I -170.0(5) . . . . ?
C3I N2I C2I N4I 176.7(6) . . . . ?
C3I N2I C2I N1I -1.4(9) . . . . ?
C11I N4I C2I N2I -2.9(9) . . . . ?
C11I N4I C2I N1I 175.4(5) . . . . ?
C1I N1I C2I N2I -3.1(9) . . . . ?
C1I N1I C2I N4I 178.7(5) . . . . ?
C14I N5I C3I N2I -2.3(9) . . . . ?
C14I N5I C3I N3I 178.5(5) . . . . ?
C2I N2I C3I N5I -173.5(6) . . . . ?
C2I N2I C3I N3I 5.6(9) . . . . ?
C1I N3I C3I N5I 174.6(5) . . . . ?
C1I N3I C3I N2I -4.5(9) . . . . ?
C1I S1I C4I C5I 62.9(6) . . . . ?
C1I S1I C4I C9I -120.3(5) . . . . ?
C9I C4I C5I C6I 1.9(10) . . . . ?
S1I C4I C5I C6I 178.7(5) . . . . ?
C4I C5I C6I C7I -1.6(10) . . . . ?
C5I C6I C7I C8I 0.6(10) . . . . ?
C5I C6I C7I C10I 179.6(6) . . . . ?
C6I C7I C8I C9I 0.1(10) . . . . ?
C10I C7I C8I C9I -179.0(6) . . . . ?
C7I C8I C9I C4I 0.2(10) . . . . ?
C5I C4I C9I C8I -1.2(10) . . . . ?
S1I C4I C9I C8I -178.1(5) . . . . ?
C2I N4I C11I C12I -154.5(6) . . . . ?
C2I N4I C11I C13I 82.4(7) . . . . ?
C3I N5I C14I C15I -83.9(8) . . . . ?
C3I N5I C14I C16I 152.1(6) . . . . ?
C3J N3J C1J N1J -0.6(10) . . . . ?
C3J N3J C1J S1J 179.0(4) . . . . ?
C2J N1J C1J N3J -4.7(10) . . . . ?
C2J N1J C1J S1J 175.6(4) . . . . ?
C4J S1J C1J N3J -2.5(6) . . . . ?
C4J S1J C1J N1J 177.2(5) . . . . ?
C3J N2J C2J N4J 177.7(6) . . . . ?
C3J N2J C2J N1J -2.1(9) . . . . ?
C11J N4J C2J N2J 4.5(9) . . . . ?
C11J N4J C2J N1J -175.7(5) . . . . ?
C1J N1J C2J N2J 6.1(9) . . . . ?
C1J N1J C2J N4J -173.6(5) . . . . ?
C14J N5J C3J N2J 2.7(9) . . . . ?
C14J N5J C3J N3J -178.4(6) . . . . ?
C2J N2J C3J N5J 174.5(5) . . . . ?
C2J N2J C3J N3J -4.3(9) . . . . ?
C1J N3J C3J N5J -173.2(5) . . . . ?
C1J N3J C3J N2J 5.5(9) . . . . ?
C1J S1J C4J C9J 106.6(6) . . . . ?
C1J S1J C4J C5J -75.2(6) . . . . ?
C9J C4J C5J C6J -2.1(10) . . . . ?
S1J C4J C5J C6J 179.6(5) . . . . ?
C4J C5J C6J C7J 2.8(11) . . . . ?
C5J C6J C7J C8J -1.6(10) . . . . ?
C5J C6J C7J C10J 178.8(6) . . . . ?
C6J C7J C8J C9J -0.3(11) . . . . ?
C10J C7J C8J C9J 179.3(6) . . . . ?
C5J C4J C9J C8J 0.3(10) . . . . ?
S1J C4J C9J C8J 178.6(5) . . . . ?
C7J C8J C9J C4J 0.9(11) . . . . ?
C2J N4J C11J C12J -162.1(6) . . . . ?
C2J N4J C11J C13J 76.2(7) . . . . ?
C3J N5J C14J C15J 82.2(8) . . . . ?
C3J N5J C14J C16J -153.8(6) . . . . ?
C3K N3K C1K N1K 0.5(10) . . . . ?
C3K N3K C1K S1K -179.2(4) . . . . ?
C2K N1K C1K N3K 3.0(9) . . . . ?
C2K N1K C1K S1K -177.3(4) . . . . ?
C4K S1K C1K N3K -8.2(6) . . . . ?
C4K S1K C1K N1K 172.1(5) . . . . ?
C11K N4K C2K N2K -0.8(9) . . . . ?
C11K N4K C2K N1K 178.8(5) . . . . ?
C3K N2K C2K N4K 178.5(5) . . . . ?
C3K N2K C2K N1K -1.1(9) . . . . ?
C1K N1K C2K N4K 177.8(5) . . . . ?
C1K N1K C2K N2K -2.6(9) . . . . ?
C14K N5K C3K N2K 3.2(9) . . . . ?
C14K N5K C3K N3K -176.8(6) . . . . ?
C2K N2K C3K N5K -174.9(5) . . . . ?
C2K N2K C3K N3K 5.2(9) . . . . ?
C1K N3K C3K N5K 175.1(5) . . . . ?
C1K N3K C3K N2K -4.9(9) . . . . ?
C1K S1K C4K C9K -111.9(5) . . . . ?
C1K S1K C4K C5K 73.2(6) . . . . ?
C9K C4K C5K C6K 1.7(9) . . . . ?
S1K C4K C5K C6K 176.6(5) . . . . ?
C4K C5K C6K C7K -1.9(10) . . . . ?
C5K C6K C7K C8K 1.3(10) . . . . ?
C5K C6K C7K C10K 179.1(6) . . . . ?
C6K C7K C8K C9K -0.6(10) . . . . ?
C10K C7K C8K C9K -178.4(6) . . . . ?
C5K C4K C9K C8K -1.0(10) . . . . ?
S1K C4K C9K C8K -176.0(5) . . . . ?
C7K C8K C9K C4K 0.4(10) . . . . ?
C2K N4K C11K C12K -157.2(6) . . . . ?
C2K N4K C11K C13K 79.5(8) . . . . ?
C3K N5K C14K C15K -93.5(7) . . . . ?
C3K N5K C14K C16K 143.4(6) . . . . ?
C3L N3L C1L N1L 0.0(9) . . . . ?
C3L N3L C1L S1L -178.4(4) . . . . ?
C2L N1L C1L N3L 5.0(9) . . . . ?
C2L N1L C1L S1L -176.5(4) . . . . ?
C4L S1L C1L N3L 0.4(6) . . . . ?
C4L S1L C1L N1L -178.3(5) . . . . ?
C3L N2L C2L N4L -178.5(5) . . . . ?
C3L N2L C2L N1L 1.3(9) . . . . ?
C11L N4L C2L N2L -3.6(9) . . . . ?
C11L N4L C2L N1L 176.5(5) . . . . ?
C1L N1L C2L N2L -5.7(9) . . . . ?
C1L N1L C2L N4L 174.1(5) . . . . ?
C14L N5L C3L N3L 178.9(5) . . . . ?
C14L N5L C3L N2L -1.4(9) . . . . ?
C1L N3L C3L N5L 174.3(5) . . . . ?
C1L N3L C3L N2L -5.4(9) . . . . ?
C2L N2L C3L N5L -175.0(5) . . . . ?
C2L N2L C3L N3L 4.7(9) . . . . ?
C1L S1L C4L C5L 72.8(6) . . . . ?
C1L S1L C4L C9L -106.1(5) . . . . ?
C9L C4L C5L C6L -0.9(10) . . . . ?
S1L C4L C5L C6L -179.8(5) . . . . ?
C4L C5L C6L C7L 0.5(10) . . . . ?
C5L C6L C7L C8L -0.2(10) . . . . ?
C5L C6L C7L C10L -178.8(6) . . . . ?
C6L C7L C8L C9L 0.4(10) . . . . ?
C10L C7L C8L C9L 179.0(6) . . . . ?
C5L C4L C9L C8L 1.1(10) . . . . ?
S1L C4L C9L C8L -179.9(5) . . . . ?
C7L C8L C9L C4L -0.9(10) . . . . ?
C2L N4L C11L C12L 160.1(6) . . . . ?
C2L N4L C11L C13L -77.1(7) . . . . ?
C3L N5L C14L C15L -82.9(7) . . . . ?
C3L N5L C14L C16L 153.5(6) . . . . ?
C3M N3M C1M N1M -1.2(9) . . . . ?
C3M N3M C1M S1M -179.5(4) . . . . ?
C2M N1M C1M N3M 3.1(9) . . . . ?
C2M N1M C1M S1M -178.5(4) . . . . ?
C4M S1M C1M N3M 4.8(6) . . . . ?
C4M S1M C1M N1M -173.8(5) . . . . ?
C11M N4M C2M N2M -10.8(9) . . . . ?
C11M N4M C2M N1M 168.3(5) . . . . ?
C3M N2M C2M N4M 176.6(5) . . . . ?
C3M N2M C2M N1M -2.4(9) . . . . ?
C1M N1M C2M N4M 179.9(5) . . . . ?
C1M N1M C2M N2M -1.1(9) . . . . ?
C14M N5M C3M N2M -4.9(9) . . . . ?
C14M N5M C3M N3M 176.2(6) . . . . ?
C2M N2M C3M N5M -174.2(5) . . . . ?
C2M N2M C3M N3M 4.6(9) . . . . ?
C1M N3M C3M N5M 175.9(5) . . . . ?
C1M N3M C3M N2M -3.0(9) . . . . ?
C1M S1M C4M C5M 71.5(6) . . . . ?
C1M S1M C4M C9M -109.1(6) . . . . ?
C9M C4M C5M C6M -0.4(11) . . . . ?
S1M C4M C5M C6M 179.0(5) . . . . ?
C4M C5M C6M C7M 0.5(11) . . . . ?
C5M C6M C7M C8M -0.5(10) . . . . ?
C5M C6M C7M C10M -179.9(6) . . . . ?
C6M C7M C8M C9M 0.5(10) . . . . ?
C10M C7M C8M C9M 179.9(6) . . . . ?
C5M C4M C9M C8M 0.3(10) . . . . ?
S1M C4M C9M C8M -179.1(5) . . . . ?
C7M C8M C9M C4M -0.4(11) . . . . ?
C2M N4M C11M C13M 92.9(7) . . . . ?
C2M N4M C11M C12M -142.8(6) . . . . ?
C3M N5M C14M C16M 163.5(6) . . . . ?
C3M N5M C14M C15M -73.3(8) . . . . ?
C3N N3N C1N N1N -1.5(9) . . . . ?
C3N N3N C1N S1N 179.9(4) . . . . ?
C2N N1N C1N N3N -3.7(9) . . . . ?
C2N N1N C1N S1N 174.9(4) . . . . ?
C4N S1N C1N N3N -13.1(6) . . . . ?
C4N S1N C1N N1N 168.1(5) . . . . ?
C3N N2N C2N N4N -178.1(6) . . . . ?
C3N N2N C2N N1N 0.2(9) . . . . ?
C11N N4N C2N N2N 4.3(9) . . . . ?
C11N N4N C2N N1N -174.2(5) . . . . ?
C1N N1N C2N N2N 4.5(9) . . . . ?
C1N N1N C2N N4N -177.2(5) . . . . ?
C14N N5N C3N N2N -0.3(10) . . . . ?
C14N N5N C3N N3N 179.5(6) . . . . ?
C2N N2N C3N N5N 173.2(6) . . . . ?
C2N N2N C3N N3N -6.6(9) . . . . ?
C1N N3N C3N N5N -172.6(6) . . . . ?
C1N N3N C3N N2N 7.2(9) . . . . ?
C1N S1N C4N C9N 124.5(5) . . . . ?
C1N S1N C4N C5N -59.1(6) . . . . ?
C9N C4N C5N C6N -2.1(10) . . . . ?
S1N C4N C5N C6N -178.5(5) . . . . ?
C4N C5N C6N C7N 1.5(11) . . . . ?
C5N C6N C7N C8N 0.4(10) . . . . ?
C5N C6N C7N C10N -178.2(6) . . . . ?
C6N C7N C8N C9N -1.8(10) . . . . ?
C10N C7N C8N C9N 176.9(6) . . . . ?
C7N C8N C9N C4N 1.1(10) . . . . ?
C5N C4N C9N C8N 0.8(10) . . . . ?
S1N C4N C9N C8N 177.3(5) . . . . ?
C2N N4N C11N C12N 147.7(6) . . . . ?
C2N N4N C11N C13N -88.3(8) . . . . ?
C3N N5N C14N C15N 83.1(8) . . . . ?
C3N N5N C14N C16N -152.8(6) . . . . ?
C3O N3O C1O N1O -0.4(9) . . . . ?
C3O N3O C1O S1O 179.3(4) . . . . ?
C2O N1O C1O N3O 4.4(9) . . . . ?
C2O N1O C1O S1O -175.3(4) . . . . ?
C4O S1O C1O N3O 13.0(6) . . . . ?
C4O S1O C1O N1O -167.3(4) . . . . ?
C3O N2O C2O N4O 178.1(6) . . . . ?
C3O N2O C2O N1O -2.6(9) . . . . ?
C11O N4O C2O N2O -4.4(9) . . . . ?
C11O N4O C2O N1O 176.2(5) . . . . ?
C1O N1O C2O N2O -2.7(9) . . . . ?
C1O N1O C2O N4O 176.7(5) . . . . ?
C14O N5O C3O N2O 1.1(10) . . . . ?
C14O N5O C3O N3O -178.8(6) . . . . ?
C2O N2O C3O N5O -172.6(6) . . . . ?
C2O N2O C3O N3O 7.3(9) . . . . ?
C1O N3O C3O N5O 174.0(5) . . . . ?
C1O N3O C3O N2O -5.9(9) . . . . ?
C1O S1O C4O C9O -119.8(5) . . . . ?
C1O S1O C4O C5O 62.9(6) . . . . ?
C9O C4O C5O C6O 2.8(10) . . . . ?
S1O C4O C5O C6O -179.9(5) . . . . ?
C4O C5O C6O C7O -2.6(11) . . . . ?
C5O C6O C7O C8O 1.4(10) . . . . ?
C5O C6O C7O C10O -180.0(6) . . . . ?
C6O C7O C8O C9O -0.3(10) . . . . ?
C10O C7O C8O C9O -179.0(6) . . . . ?
C5O C4O C9O C8O -1.8(10) . . . . ?
S1O C4O C9O C8O -179.1(5) . . . . ?
C7O C8O C9O C4O 0.5(10) . . . . ?
C2O N4O C11O C12O -148.5(6) . . . . ?
C2O N4O C11O C13O 87.8(7) . . . . ?
C3O N5O C14O C15O -82.9(8) . . . . ?
C3O N5O C14O C16O 152.9(6) . . . . ?
C2P N1P C1P N3P -2.1(10) . . . . ?
C2P N1P C1P S1P 178.4(4) . . . . ?
C3P N3P C1P N1P 0.2(10) . . . . ?
C3P N3P C1P S1P 179.6(4) . . . . ?
C4P S1P C1P N1P 176.2(5) . . . . ?
C4P S1P C1P N3P -3.3(6) . . . . ?
C11P N4P C2P N2P 9.5(9) . . . . ?
C11P N4P C2P N1P -168.7(5) . . . . ?
C3P N2P C2P N4P -175.9(5) . . . . ?
C3P N2P C2P N1P 2.1(9) . . . . ?
C1P N1P C2P N4P 178.9(5) . . . . ?
C1P N1P C2P N2P 0.8(9) . . . . ?
C14P N5P C3P N3P -176.7(6) . . . . ?
C14P N5P C3P N2P 4.0(9) . . . . ?
C1P N3P C3P N5P -175.8(5) . . . . ?
C1P N3P C3P N2P 3.4(9) . . . . ?
C2P N2P C3P N5P 174.8(5) . . . . ?
C2P N2P C3P N3P -4.4(9) . . . . ?
C1P S1P C4P C5P -71.9(6) . . . . ?
C1P S1P C4P C9P 109.6(6) . . . . ?
C9P C4P C5P C6P -0.7(10) . . . . ?
S1P C4P C5P C6P -179.2(5) . . . . ?
C4P C5P C6P C7P 0.8(10) . . . . ?
C5P C6P C7P C8P 0.0(10) . . . . ?
C5P C6P C7P C10P 178.6(6) . . . . ?
C6P C7P C8P C9P -0.9(10) . . . . ?
C10P C7P C8P C9P -179.5(6) . . . . ?
C5P C4P C9P C8P -0.2(10) . . . . ?
S1P C4P C9P C8P 178.3(5) . . . . ?
C7P C8P C9P C4P 1.0(10) . . . . ?
C2P N4P C11P C13P -92.7(7) . . . . ?
C2P N4P C11P C12P 142.7(6) . . . . ?
C3P N5P C14P C16P -163.1(6) . . . . ?
C3P N5P C14P C15P 73.4(8) . . . . ?

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
_geom_hbond_publ_flag
N4A H4AA N1O 0.88 2.33 3.187(7) 165.9 1_464 yes
N5A H5AB S1SF 0.88 3.02 3.616(5) 126.5 . yes
N5A H5AB O1SF 0.88 2.34 3.123(7) 147.5 . yes
C12A H12A S1O 0.98 3.01 3.753(7) 134.0 1_464 yes
C13A H13A N2A 0.98 2.54 3.127(8) 118.4 . yes
C13A H13A N2C 0.98 2.70 3.225(8) 113.9 1_554 yes
N4B H4BA N1F 0.88 2.33 3.199(7) 168.7 . yes
N5B H5BB S1SH^a 0.88 2.95 3.585(6) 130.7 1_365 yes
N5B H5BB O1SH^a 0.88 2.35 3.12(2) 146.8 1_365 yes
N5B H5BB O1SI^b 0.88 2.31 3.15(4) 157.8 1_365 yes
C16B H16E O1SH^a 0.98 2.52 3.353(17) 142.2 1_365 yes
N4C H4CA N1M 0.88 2.17 3.037(7) 167.4 1_465 yes
N5C H5CB S1SE^a 0.88 2.86 3.594(5) 141.6 1_655 yes
N5C H5CB O1SE^a 0.88 2.31 3.134(8) 154.8 1_655 yes
N5C H5CB O1SK^b 0.88 2.24 3.11(10) 167.1 1_655 yes
N4D H4DA N1I 0.88 2.32 3.185(7) 167.9 1_545 yes
N5D H5DB S1SG^a 0.88 2.97 3.629(5) 132.6 . yes
N5D H5DB O1SG^a 0.88 2.36 3.142(14) 148.9 . yes
N5D H5DB O1SJ^b 0.88 2.26 3.09(11) 157.5 . yes
C16D H16L O1SG^a 0.98 2.58 3.386(10) 139.9 . yes
N4E H4EA N1N 0.88 2.34 3.202(7) 165.3 . yes
N5E H5EB O1SC 0.88 2.37 3.150(7) 147.6 . yes
C12E H12M S1N 0.98 3.02 3.722(7) 129.9 . yes
C13E H13M N2E 0.98 2.57 3.146(8) 117.7 . yes
N4F H4FA N1B 0.88 2.15 3.019(7) 172.2 . yes
N5F H5FB O1SC 0.88 2.14 2.997(7) 166.3 . yes
C14F H14F N2G 1.00 2.58 3.466(8) 147.7 1_455 yes
N4G H4GA N1J 0.88 2.15 3.020(7) 168.2 1_665 yes
N5G H5GB S1SA 0.88 2.98 3.642(5) 133.5 . yes
N5G H5GB O1SA 0.88 2.29 3.096(7) 152.4 . yes
C14G H14G N2F 1.00 2.66 3.506(8) 142.1 1_655 yes
N4H H4HA N1P 0.88 2.19 3.049(7) 166.5 . yes
N5H H5HB S1SD 0.88 2.91 3.633(6) 140.7 . yes
N5H H5HB O1SD 0.88 2.30 3.122(7) 155.1 . yes
N4I H4IA N1D 0.88 2.14 3.010(7) 172.5 1_565 yes
N5I H5IB O1SF 0.88 2.13 2.990(7) 164.1 . yes
C14I H14K N2K 1.00 2.61 3.485(8) 146.0 1_564 yes
N4J H4JA N1G 0.88 2.30 3.156(7) 164.7 1_445 yes
N5J H5JB O1SD 0.88 2.19 3.028(7) 160.3 . yes
N4K H4KA N1L 0.88 2.16 3.025(7) 169.1 . yes
N5K H5KB S1SB 0.88 3.01 3.665(5) 133.3 . yes
N5K H5KB O1SB 0.88 2.27 3.075(7) 152.1 . yes
C14K H14Y N2I 1.00 2.67 3.513(8) 141.9 1_546 yes
N4L H4LA N1K 0.88 2.29 3.160(7) 168.3 . yes
N5L H5LB O1SE^a 0.88 2.25 3.098(8) 161.5 . yes
N5L H5LB S1SK^b 0.88 2.81 3.42(3) 127.2 . yes
N5L H5LB O1SK^b 0.88 2.41 3.21(13) 150.4 . yes
C15L H17V S1SK^b 0.98 3.01 3.83(3) 141.9 . yes
C16L H17Z O1SK^b 0.98 2.54 3.31(13) 135.4 . yes
N4M H4MA N1C 0.88 2.20 3.058(7) 163.6 1_645 yes
N5M H5MB O1SB 0.88 2.13 2.986(7) 163.2 . yes
C11M H11Z N2O 1.00 2.65 3.502(8) 143.2 . yes
C15M H18H N2M 0.98 2.63 3.172(9) 115.4 . yes
N4N H4NA N1E 0.88 2.20 3.046(7) 160.2 . yes
N5N H5NB O1SH^a 0.88 2.18 3.03(2) 163.3 . yes
N5N H5NB S1SI^b 0.88 2.89 3.549(7) 132.9 . yes
N5N H5NB O1SI^b 0.88 2.17 2.97(4) 151.4 . yes
C11N H18Q N2P 1.00 2.56 3.376(8) 138.7 . yes
C16N H19C O1SI^b 0.98 2.57 3.33(3) 134.2 . yes
N4O H4OA N1A 0.88 2.20 3.044(7) 161.8 1_646 yes
N5O H5OB O1SG^a 0.88 2.12 2.975(17) 162.7 1_546 yes
N5O H5OB S1SJ^b 0.88 2.84 3.494(15) 132.5 1_546 yes
N5O H5OB O1SJ^b 0.88 2.19 3.00(13) 153.4 1_546 yes
C11O H19H N2M 1.00 2.62 3.421(8) 137.5 . yes
C16O H19U O1SJ^b 0.98 2.58 3.34(10) 134.7 1_546 yes
N4P H4PA N1H 0.88 2.22 3.080(7) 166.4 . yes
N5P H5PB O1SA 0.88 2.17 3.023(7) 164.6 . yes
C11P H19Y N2N 1.00 2.62 3.489(8) 144.8 . yes
C15P H1:G N2P 0.98 2.64 3.185(9) 115.3 . yes
C1SA H1SA N3G 0.98 2.52 3.400(8) 148.6 . yes
C1SA H1SB S1A 0.98 3.01 3.793(7) 137.6 1_655 yes
C2SA H2SA N3P 0.98 2.61 3.463(8) 145.9 . yes
C1SB H1SD N3M 0.98 2.60 3.479(9) 149.1 . yes
C2SB H2SD N3K 0.98 2.56 3.423(8) 147.4 . yes
C2SB H2SF S1B 0.98 3.03 3.785(7) 134.9 1_645 yes
C1SC H1SG N3E 0.98 2.57 3.482(8) 154.8 . yes
C2SC H2SG N3F 0.98 2.58 3.414(9) 143.4 . yes
C1SD H1SJ N3H 0.98 2.67 3.531(8) 147.2 . yes
C2SD H2SJ N3J 0.98 2.66 3.521(9) 146.5 . yes
C1SE^a H1SP^a N3C 0.98 2.56 3.502(8) 160.6 1_455 yes
C2SE^a H2SQ^a N1N 0.98 2.69 3.415(9) 130.6 1_455 yes
C1SK^b H1ST^b S1E 0.98 2.53 3.28(11) 133.7 1_455 yes
C1SK^b H1ST^b N1E 0.98 2.47 3.11(11) 121.9 1_455 yes
C2SK^b H2SS^b S1N 0.98 2.77 3.34(16) 117.8 1_455 yes
C2SK^b H2SS^b N3L 0.98 2.66 3.28(13) 121.6 . yes
C2SK^b H2SU^b N1N 0.98 2.55 3.39(12) 144.6 1_455 yes
C1SF H1SM N3A 0.98 2.56 3.498(8) 160.0 . yes
C2SF H2SM N3I 0.98 2.60 3.436(8) 143.4 . yes
C1SG^a H1SV^a N3O 0.98 2.53 3.425(12) 151.7 1_564 yes
C2SG^a H2SV^a N3D 0.98 2.65 3.550(18) 153.3 . yes
C1SJ^b H1SY^b N3O 0.98 2.60 3.53(9) 156.9 1_564 yes
C2SJ^b H2SY^b N3D 0.98 2.64 3.53(12) 151.8 . yes
C1SH^a H1TB^a N3B 0.98 2.62 3.54(3) 156.4 1_745 yes
C2SH^a H2TB^a N3N 0.98 2.62 3.47(4) 145.4 . yes
C1SI^b H1TE^b N3B 0.98 2.70 3.53(6) 143.0 1_745 yes
C2SI^b H2TE^b N3N 0.98 2.56 3.50(6) 160.8 . yes

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.074



