# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1551580'
_audit_update_record             
;
2017-05-22 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H38 N6 O6 S6'
_chemical_formula_iupac          ?
_chemical_formula_weight         722.98

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.4619(9)
_cell_length_b                   9.5378(5)
_cell_length_c                   22.6171(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.5215(13)
_cell_angle_gamma                90
_cell_volume                     3332.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.5098
_cell_measurement_theta_max      26.1073
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.172
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520

_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega scan'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            22761
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             3094
_reflns_number_gt                2777
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0702
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_number_reflns         3094
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+3.5960P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.159
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.32176(3) 0.05301(4) 0.16596(2) 0.02170(11) Uani d . . . 1 . .
S S2 0.29144(3) 0.16712(4) 0.09219(2) 0.02156(11) Uani d . . . 1 . .
O O1 0.33761(7) 0.58895(12) 0.21779(5) 0.0219(3) Uani d . . . 1 . .
O O2 0.61812(7) 0.58510(12) 0.47063(5) 0.0264(3) Uani d . . . 1 . .
N N1 0.47097(8) 0.53977(14) 0.34748(6) 0.0171(3) Uani d . . . 1 . .
N N2 0.37176(9) 0.39211(14) 0.27071(6) 0.0187(3) Uani d . . . 1 . .
N N3 0.55452(9) 0.38918(15) 0.43169(6) 0.0208(3) Uani d . . . 1 . .
C C1 0.52196(9) 0.61105(17) 0.38621(7) 0.0178(3) Uani d . . . 1 . .
C C2 0.53098(10) 0.75590(17) 0.38441(7) 0.0212(3) Uani d . . . 1 . .
H H2 0.5689 0.8029 0.412 0.025 Uiso calc U . R 1 . .
C C3 0.48370(10) 0.83012(17) 0.34164(7) 0.0222(4) Uani d . . . 1 . .
H H3 0.4876 0.9294 0.3399 0.027 Uiso calc U . R 1 . .
C C4 0.43054(10) 0.75758(17) 0.30143(7) 0.0203(3) Uani d . . . 1 . .
H H4 0.397 0.806 0.2717 0.024 Uiso calc U . R 1 . .
C C5 0.42738(9) 0.61261(17) 0.30546(7) 0.0172(3) Uani d . . . 1 . .
C C6 0.37391(10) 0.52974(16) 0.26033(7) 0.0174(3) Uani d . . . 1 . .
C C7 0.32300(10) 0.29496(17) 0.23315(7) 0.0206(3) Uani d . . . 1 . .
H H7A 0.2983 0.3451 0.198 0.025 Uiso calc U . R 1 . .
H H7B 0.2745 0.2558 0.2551 0.025 Uiso calc U . R 1 . .
C C8 0.38069(10) 0.17675(17) 0.21344(7) 0.0205(3) Uani d . . . 1 . .
H H8A 0.4053 0.1269 0.2487 0.025 Uiso calc U . R 1 . .
H H8B 0.4293 0.2165 0.1919 0.025 Uiso calc U . R 1 . .
C C9 0.38749(11) 0.15305(17) 0.04842(7) 0.0232(4) Uani d . . . 1 . .
H H9A 0.4363 0.1166 0.0737 0.028 Uiso calc U . R 1 . .
H H9B 0.3761 0.0855 0.0158 0.028 Uiso calc U . R 1 . .
C C10 0.41250(11) 0.29363(18) 0.02281(7) 0.0254(4) Uani d . . . 1 . .
H H10A 0.4573 0.2791 -0.0066 0.03 Uiso calc U . R 1 . .
H H10B 0.3612 0.336 0.002 0.03 Uiso calc U . R 1 . .
C C11 0.56962(10) 0.52696(17) 0.43350(7) 0.0196(3) Uani d . . . 1 . .
S S1S 0.36516(2) 0.16203(4) 0.42017(2) 0.01901(11) Uani d . . . 1 . .
O O1S 0.42455(7) 0.19346(12) 0.37042(5) 0.0242(3) Uani d . . . 1 . .
C C1S 0.28142(11) 0.29006(18) 0.41544(7) 0.0253(4) Uani d . . . 1 . .
H H1S1 0.3055 0.3822 0.426 0.038 Uiso calc U . R 1 . .
H H1S2 0.2364 0.2655 0.4428 0.038 Uiso calc U . R 1 . .
H H1S3 0.2563 0.293 0.3749 0.038 Uiso calc U . R 1 . .
C C2S 0.30057(11) 0.01557(18) 0.39715(8) 0.0255(4) Uani d . . . 1 . .
H H2S1 0.2735 0.0342 0.3579 0.038 Uiso calc U . R 1 . .
H H2S2 0.2555 0 0.4256 0.038 Uiso calc U . R 1 . .
H H2S3 0.3372 -0.0681 0.3953 0.038 Uiso calc U . R 1 . .
H H1N 0.3939(12) 0.364(2) 0.2999(8) 0.022(5) Uiso d . . . 1 . .
H H3N 0.5182(13) 0.362(2) 0.4072(9) 0.030(5) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C8 . 1.8140(16) ?
S1 S2 . 2.0296(6) ?
S2 C9 . 1.8256(17) ?
O1 C6 . 1.2297(19) ?
O2 C11 . 1.2326(19) ?
N1 C5 . 1.336(2) ?
N1 C1 . 1.3380(19) ?
N2 C6 . 1.334(2) ?
N2 C7 . 1.446(2) ?
N2 H1N . 0.780(19) ?
N3 C11 . 1.335(2) ?
N3 C10 2_655 1.450(2) ?
N3 H3N . 0.81(2) ?
C1 C2 . 1.389(2) ?
C1 C11 . 1.504(2) ?
C2 C3 . 1.382(2) ?
C2 H2 . 0.95 ?
C3 C4 . 1.384(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.387(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.509(2) ?
C7 C8 . 1.517(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.517(2) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 N3 2_655 1.450(2) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
S1S O1S . 1.5134(12) ?
S1S C1S . 1.7795(16) ?
S1S C2S . 1.7816(17) ?
C1S H1S1 . 0.98 ?
C1S H1S2 . 0.98 ?
C1S H1S3 . 0.98 ?
C2S H2S1 . 0.98 ?
C2S H2S2 . 0.98 ?
C2S H2S3 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 S1 S2 . . 103.27(6) ?
C9 S2 S1 . . 104.03(6) ?
C5 N1 C1 . . 117.76(14) ?
C6 N2 C7 . . 122.91(14) ?
C6 N2 H1N . . 118.6(14) ?
C7 N2 H1N . . 118.2(14) ?
C11 N3 C10 . 2_655 122.77(14) ?
C11 N3 H3N . . 116.5(14) ?
C10 N3 H3N 2_655 . 119.8(14) ?
N1 C1 C2 . . 122.90(15) ?
N1 C1 C11 . . 116.80(14) ?
C2 C1 C11 . . 120.30(14) ?
C3 C2 C1 . . 118.64(15) ?
C3 C2 H2 . . 120.7 ?
C1 C2 H2 . . 120.7 ?
C2 C3 C4 . . 118.98(15) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
C3 C4 C5 . . 118.48(15) ?
C3 C4 H4 . . 120.8 ?
C5 C4 H4 . . 120.8 ?
N1 C5 C4 . . 123.19(14) ?
N1 C5 C6 . . 116.96(14) ?
C4 C5 C6 . . 119.85(14) ?
O1 C6 N2 . . 125.13(15) ?
O1 C6 C5 . . 120.43(14) ?
N2 C6 C5 . . 114.43(14) ?
N2 C7 C8 . . 110.53(13) ?
N2 C7 H7A . . 109.5 ?
C8 C7 H7A . . 109.5 ?
N2 C7 H7B . . 109.5 ?
C8 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.1 ?
C7 C8 S1 . . 111.78(11) ?
C7 C8 H8A . . 109.3 ?
S1 C8 H8A . . 109.3 ?
C7 C8 H8B . . 109.3 ?
S1 C8 H8B . . 109.3 ?
H8A C8 H8B . . 107.9 ?
C10 C9 S2 . . 111.66(12) ?
C10 C9 H9A . . 109.3 ?
S2 C9 H9A . . 109.3 ?
C10 C9 H9B . . 109.3 ?
S2 C9 H9B . . 109.3 ?
H9A C9 H9B . . 107.9 ?
N3 C10 C9 2_655 . 111.84(13) ?
N3 C10 H10A 2_655 . 109.2 ?
C9 C10 H10A . . 109.2 ?
N3 C10 H10B 2_655 . 109.2 ?
C9 C10 H10B . . 109.2 ?
H10A C10 H10B . . 107.9 ?
O2 C11 N3 . . 124.34(15) ?
O2 C11 C1 . . 120.60(15) ?
N3 C11 C1 . . 115.06(13) ?
O1S S1S C1S . . 106.44(7) ?
O1S S1S C2S . . 106.78(7) ?
C1S S1S C2S . . 97.09(8) ?
S1S C1S H1S1 . . 109.5 ?
S1S C1S H1S2 . . 109.5 ?
H1S1 C1S H1S2 . . 109.5 ?
S1S C1S H1S3 . . 109.5 ?
H1S1 C1S H1S3 . . 109.5 ?
H1S2 C1S H1S3 . . 109.5 ?
S1S C2S H2S1 . . 109.5 ?
S1S C2S H2S2 . . 109.5 ?
H2S1 C2S H2S2 . . 109.5 ?
S1S C2S H2S3 . . 109.5 ?
H2S1 C2S H2S3 . . 109.5 ?
H2S2 C2S H2S3 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . . . 0.1(2) ?
C5 N1 C1 C11 . . . . 179.35(13) ?
N1 C1 C2 C3 . . . . 1.6(2) ?
C11 C1 C2 C3 . . . . -177.64(14) ?
C1 C2 C3 C4 . . . . -1.3(2) ?
C2 C3 C4 C5 . . . . -0.5(2) ?
C1 N1 C5 C4 . . . . -2.1(2) ?
C1 N1 C5 C6 . . . . 176.89(13) ?
C3 C4 C5 N1 . . . . 2.3(2) ?
C3 C4 C5 C6 . . . . -176.67(13) ?
C7 N2 C6 O1 . . . . -2.1(2) ?
C7 N2 C6 C5 . . . . 178.99(13) ?
N1 C5 C6 O1 . . . . -174.27(13) ?
C4 C5 C6 O1 . . . . 4.7(2) ?
N1 C5 C6 N2 . . . . 4.74(19) ?
C4 C5 C6 N2 . . . . -176.26(14) ?
C6 N2 C7 C8 . . . . 126.67(16) ?
N2 C7 C8 S1 . . . . -179.78(11) ?
S2 S1 C8 C7 . . . . 66.54(12) ?
S1 S2 C9 C10 . . . . -135.64(11) ?
S2 C9 C10 N3 . . . 2_655 69.71(16) ?
C10 N3 C11 O2 2_655 . . . 6.2(2) ?
C10 N3 C11 C1 2_655 . . . -173.39(14) ?
N1 C1 C11 O2 . . . . 179.67(14) ?
C2 C1 C11 O2 . . . . -1.1(2) ?
N1 C1 C11 N3 . . . . -0.7(2) ?
C2 C1 C11 N3 . . . . 178.54(14) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C7 H7A S2 . 0.99 2.93 3.4281(16) 112.0 ?
C7 H7B O1 4_545 0.99 2.45 3.391(2) 158.4 ?
C9 H9A O1S 2_655 0.99 2.55 3.390(2) 142.1 ?
C1S H1S1 O2 5_666 0.98 2.59 3.181(2) 118.8 ?
C1S H1S2 O2 3_445 0.98 2.61 3.469(2) 146.7 ?
C1S H1S3 S1 4 0.98 2.89 3.4591(17) 117.8 ?
C2S H2S1 O1 4_545 0.98 2.43 3.365(2) 159.6 ?
C2S H2S2 O2 3_445 0.98 2.53 3.402(2) 148.2 ?
N2 H1N O1S . 0.780(19) 2.31(2) 3.0298(18) 154.0(18) ?
N3 H3N N1 . 0.81(2) 2.27(2) 2.6726(19) 111.5(17) ?
N3 H3N O1S . 0.81(2) 2.30(2) 3.0329(18) 150.8(19) ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMSO, water'
####################################################################### 
# 
# 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_FU_805_A2_twin
_database_code_depnum_ccdc_archive 'CCDC 1551754'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C124.40 H156.62 N20 O25.40 S16.20'
_chemical_formula_iupac          ?
_chemical_formula_weight         2857.88
_chemical_absolute_configuration rmad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   19.763(2)
_cell_length_b                   21.594(2)
_cell_length_c                   33.712(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14387.(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9331
_cell_measurement_theta_min      2.2328
_cell_measurement_theta_max      20.0328
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.104
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6022

_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            210438
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40

_refine_special_details          
;Rint value (calculated during scaling in TWINABS) equal to 0.1044
for all 210438 reflections up to 2theta=50.06deg. Structure 
refined as a 2-component twin with the refined ratio of both 
domains equal to 0.732(2):0.268(2)., Twin
;

_reflns_number_total             30740
_reflns_number_gt                20093
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2599
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.128
_refine_ls_number_reflns         30740
_refine_ls_number_parameters     2035
_refine_ls_number_restraints     508
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1039P)²+21.4939P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 5391 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(4)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1A 0.56570(19) 0.64652(18) 0.80589(12) 0.0595(10) Uani d . . . 1.0 . .
S S2A 0.64871(17) 0.59139(18) 0.80308(10) 0.0522(9) Uani d . . . 1.0 . .
C C3A 0.6615(7) 0.5690(6) 0.8545(4) 0.048(3) Uani d . . . 1.0 . .
H H3A1 0.6229 0.543 0.8631 0.058 Uiso calc U . R 1.0 . .
H H3A2 0.703 0.5434 0.8563 0.058 Uiso calc U . R 1.0 . .
C C4A 0.6682(6) 0.6234(6) 0.8831(3) 0.042(3) Uani d . . . 1.0 . .
H H4A 0.6247 0.647 0.8842 0.05 Uiso calc U . R 1.0 A 1
N N5A 0.7229(5) 0.6640(5) 0.8701(3) 0.046(3) Uani d . . . 1.0 . .
H H5A 0.7545 0.6498 0.8541 0.055 Uiso calc U . R 1.0 . .
C C6A 0.7253(7) 0.7225(6) 0.8824(4) 0.046(3) Uani d . . . 1.0 . .
C C7A 0.7779(7) 0.7636(6) 0.8628(4) 0.045(3) Uani d . . . 1.0 . .
N N8A 0.8169(5) 0.7382(5) 0.8350(3) 0.042(2) Uani d . . . 1.0 . .
C C9A 0.8605(7) 0.7731(7) 0.8165(4) 0.052(3) Uani d . . . 1.0 . .
C C10A 0.9042(8) 0.7437(6) 0.7855(4) 0.055(4) Uani d . . . 1.0 . .
N N11A 0.8923(5) 0.6838(5) 0.7792(3) 0.046(3) Uani d . . . 1.0 . .
H H11A 0.8674 0.6632 0.7963 0.056 Uiso calc U . R 1.0 . .
C C12A 0.9196(7) 0.6512(6) 0.7446(4) 0.048(3) Uani d . . . 1.0 . .
H H12A 0.9009 0.6082 0.7452 0.057 Uiso calc U . R 1.0 . .
C C13A 0.8994(7) 0.6792(7) 0.7057(5) 0.059(4) Uani d . . . 1.0 . .
H H13A 0.9083 0.649 0.6842 0.071 Uiso calc U . R 1.0 . .
H H13B 0.9277 0.7162 0.7006 0.071 Uiso calc U . R 1.0 . .
S S14A 0.81027(19) 0.70181(17) 0.70409(10) 0.0533(9) Uani d . . . 1.0 . .
S S15A 0.76021(17) 0.61959(17) 0.70887(10) 0.0495(8) Uani d . . . 1.0 . .
C C16A 0.7597(7) 0.5912(7) 0.6581(4) 0.051(3) Uani d . . . 1.0 . .
H H16A 0.8071 0.5879 0.6489 0.061 Uiso calc U . R 1.0 . .
H H16B 0.7401 0.549 0.658 0.061 Uiso calc U . R 1.0 . .
C C17A 0.7206(7) 0.6308(7) 0.6287(4) 0.051(3) Uani d . . . 1.0 . .
H H17A 0.7444 0.6716 0.6273 0.061 Uiso calc U . R 1.0 . .
N N18A 0.6516(6) 0.6436(5) 0.6430(3) 0.049(3) Uani d . . . 1.0 . .
H H18A 0.6353 0.6224 0.6631 0.059 Uiso calc U . R 1.0 . .
C C19A 0.6142(8) 0.6860(7) 0.6260(5) 0.058(4) Uani d . . . 1.0 . .
N N21A 0.5279(6) 0.6586(5) 0.6730(4) 0.057(3) Uani d . P D 0.69(3) B 1
C C22A 0.4667(10) 0.6682(19) 0.6913(13) 0.061(10) Uani d . P D 0.69(3) B 1
C C32A 0.4235(12) 0.7174(12) 0.6830(8) 0.071(8) Uani d U P D 0.69(3) B 1
H H32A 0.3839 0.7252 0.6982 0.085 Uiso calc U P R 0.69(3) B 1
C C31A 0.4423(13) 0.7553(13) 0.6502(9) 0.079(9) Uani d U P D 0.69(3) B 1
H H31A 0.413 0.7873 0.6413 0.095 Uiso calc U P R 0.69(3) B 1
C C30A 0.5026(12) 0.7454(14) 0.6318(10) 0.069(8) Uani d . P D 0.69(3) B 1
H H30A 0.5156 0.7704 0.6099 0.083 Uiso calc U P R 0.69(3) B 1
C C20A 0.5459(11) 0.6978(13) 0.6454(7) 0.053(7) Uani d U P D 0.69(3) B 1
N N21C 0.5279(6) 0.6586(5) 0.6730(4) 0.057(3) Uani d . P D 0.31(3) B 2
C C22C 0.460(2) 0.656(5) 0.682(3) 0.09(5) Uiso d . P D 0.31(3) B 2
C C32C 0.4126(16) 0.6906(19) 0.6619(12) 0.040(12) Uiso d . P D 0.31(3) B 2
H H32C 0.3672 0.6921 0.671 0.048 Uiso calc U P R 0.31(3) B 2
C C31C 0.4329(18) 0.725(2) 0.6272(14) 0.057(15) Uiso d . P D 0.31(3) B 2
H H31C 0.4007 0.7486 0.613 0.068 Uiso calc U P R 0.31(3) B 2
C C30C 0.4987(15) 0.7224(17) 0.6149(11) 0.023(10) Uiso d . P D 0.31(3) B 2
H H30C 0.5139 0.7436 0.5919 0.027 Uiso calc U P R 0.31(3) B 2
C C20C 0.543(2) 0.686(3) 0.6389(16) 0.053(10) Uiso d U P D 0.31(3) B 2
C C23A 0.4488(8) 0.6289(8) 0.7245(6) 0.079(5) Uani d . . . 1.0 . .
N N24A 0.4951(5) 0.5842(5) 0.7346(4) 0.054(3) Uani d . . . 1.0 . .
H H24A 0.5289 0.5757 0.7185 0.064 Uiso calc U . R 1.0 . .
C C25A 0.4887(7) 0.5514(6) 0.7712(4) 0.051(3) Uani d . . . 1.0 . .
H H25A 0.5268 0.5209 0.7723 0.062 Uiso calc U . R 1.0 . .
C C26A 0.4957(8) 0.5929(7) 0.8074(5) 0.063(4) Uani d . . . 1.0 . .
H H26A 0.5007 0.5664 0.8312 0.075 Uiso calc U . R 1.0 . .
H H26B 0.4533 0.6169 0.8106 0.075 Uiso calc U . R 1.0 . .
C C27A 0.7811(8) 0.8243(7) 0.8729(4) 0.061(4) Uani d . . . 1.0 . .
H H27A 0.7507 0.8407 0.892 0.073 Uiso calc U . R 1.0 . .
C C28A 0.8286(8) 0.8620(7) 0.8554(5) 0.063(4) Uani d . . . 1.0 . .
H H28A 0.8337 0.9041 0.863 0.076 Uiso calc U . R 1.0 . .
C C29A 0.8696(8) 0.8349(6) 0.8254(4) 0.055(4) Uani d . . . 1.0 . .
H H29A 0.9026 0.8589 0.8118 0.066 Uiso calc U . R 1.0 . .
O O34A 0.7426(5) 0.5886(5) 0.9364(3) 0.057(2) Uani d . . . 1.0 . .
O O35A 0.6849(5) 0.7446(4) 0.9069(3) 0.054(2) Uani d . . . 1.0 . .
O O36A 0.9430(6) 0.7737(5) 0.7659(3) 0.072(3) Uani d . . . 1.0 . .
C C37A 0.9970(7) 0.6458(7) 0.7482(5) 0.057(4) Uani d . . . 1.0 . .
O O38A 1.0313(5) 0.6480(5) 0.7166(3) 0.071(3) Uani d . . . 1.0 . .
C C39A 0.7200(8) 0.6054(7) 0.5877(4) 0.059(4) Uani d . . . 1.0 . .
O O40A 0.6672(5) 0.5828(5) 0.5720(3) 0.057(3) Uani d . . . 1.0 . .
O O41A 0.6352(5) 0.7201(5) 0.5995(3) 0.064(3) Uani d . . . 1.0 . .
O O42A 0.3971(5) 0.6366(6) 0.7431(4) 0.087(4) Uani d . . . 1.0 . .
C C43A 0.4239(7) 0.5145(7) 0.7730(6) 0.061(4) Uani d . . . 1.0 . .
O O44A 0.3914(6) 0.5105(5) 0.8043(4) 0.080(4) Uani d . . . 1.0 . .
C C33A 0.6843(8) 0.5961(6) 0.9237(4) 0.050(3) Uani d . P D 0.55(4) C 1
N N45A 0.6284(11) 0.5702(17) 0.9412(7) 0.043(8) Uani d . P D 0.55(4) C 1
H H45A 0.5891 0.5657 0.9292 0.051 Uiso calc U P R 0.55(4) C 1
C C46A 0.6421(14) 0.550(2) 0.9842(10) 0.093(13) Uani d U P D 0.55(4) C 1
H H46A 0.6637 0.5841 0.9992 0.112 Uiso calc U P R 0.55(4) C 1
H H46B 0.6728 0.5137 0.9846 0.112 Uiso calc U P R 0.55(4) C 1
C C47A 0.5728(8) 0.5330(6) 1.0031(4) 0.055(4) Uani d . P D 0.55(4) C 1
C C48A 0.558(2) 0.5600(14) 1.0410(7) 0.064(10) Uani d U P D 0.55(4) C 1
H H48A 0.5904 0.588 1.0519 0.076 Uiso calc U P R 0.55(4) C 1
C C49A 0.502(2) 0.5479(14) 1.0619(9) 0.065(10) Uani d U P D 0.55(4) C 1
H H49A 0.498 0.5632 1.0882 0.078 Uiso calc U P R 0.55(4) C 1
C C50A 0.453(2) 0.515(2) 1.0461(12) 0.077(11) Uani d U P D 0.55(4) C 1
H H50A 0.4138 0.5057 1.0615 0.092 Uiso calc U P R 0.55(4) C 1
C C51A 0.4568(16) 0.493(2) 1.0081(12) 0.081(12) Uani d U P D 0.55(4) C 1
H H51A 0.4211 0.4692 0.9966 0.098 Uiso calc U P R 0.55(4) C 1
C C52A 0.5166(14) 0.5062(15) 0.9865(9) 0.059(11) Uani d U P D 0.55(4) C 1
H H52A 0.5178 0.4963 0.959 0.071 Uiso calc U P R 0.55(4) C 1
C C33C 0.6843(8) 0.5961(6) 0.9237(4) 0.050(3) Uani d . P D 0.45(4) C 2
N N45C 0.6291(17) 0.5850(19) 0.9472(12) 0.056(17) Uiso d . P D 0.45(4) C 2
H H45C 0.5935 0.6094 0.9475 0.067 Uiso calc U P R 0.45(4) C 2
C C46C 0.6343(12) 0.5261(12) 0.9735(7) 0.024(7) Uiso d U P D 0.45(4) C 2
H H46C 0.6778 0.5249 0.988 0.029 Uiso calc U P R 0.45(4) C 2
H H46D 0.6299 0.4881 0.9573 0.029 Uiso calc U P R 0.45(4) C 2
C C47C 0.5728(8) 0.5330(6) 1.0031(4) 0.055(4) Uani d . P D 0.45(4) C 2
C C48C 0.5857(18) 0.5506(15) 1.0422(7) 0.040(9) Uiso d U P D 0.45(4) C 2
H H48C 0.63 0.5617 1.0505 0.048 Uiso calc U P R 0.45(4) C 2
C C49C 0.533(2) 0.5514(14) 1.0677(8) 0.037(9) Uiso d . P D 0.45(4) C 2
H H49C 0.5401 0.5665 1.0939 0.045 Uiso calc U P R 0.45(4) C 2
C C50C 0.4728(19) 0.531(2) 1.0567(12) 0.046(11) Uiso d . P D 0.45(4) C 2
H H50C 0.4371 0.5354 1.0754 0.055 Uiso calc U P R 0.45(4) C 2
C C51C 0.4569(16) 0.505(2) 1.0205(13) 0.062(11) Uiso d U P D 0.45(4) C 2
H H51C 0.4126 0.4931 1.013 0.074 Uiso calc U P R 0.45(4) C 2
C C52C 0.5150(17) 0.499(3) 0.9959(15) 0.084(19) Uiso d U P D 0.45(4) C 2
H H52C 0.5139 0.4709 0.9743 0.101 Uiso calc U P R 0.45(4) C 2
N N53A 1.0227(6) 0.6347(6) 0.7834(4) 0.059(3) Uani d . P D 0.67(5) D 1
H H53A 0.9963 0.6319 0.8044 0.071 Uiso calc U P R 0.67(5) D 1
C C54A 1.0932(10) 0.6274(14) 0.7870(12) 0.075(11) Uani d U P D 0.67(5) D 1
H H54A 1.1126 0.6206 0.7603 0.09 Uiso calc U P R 0.67(5) D 1
H H54B 1.1024 0.5898 0.803 0.09 Uiso calc U P R 0.67(5) D 1
C C55A 1.1300(12) 0.6831(13) 0.8066(11) 0.080(9) Uani d U P D 0.67(5) D 1
C C56A 1.0996(12) 0.7399(13) 0.8095(8) 0.083(10) Uani d . P D 0.67(5) D 1
H H56A 1.0551 0.7454 0.7995 0.1 Uiso calc U P R 0.67(5) D 1
C C57A 1.1337(16) 0.7905(13) 0.8272(11) 0.112(12) Uani d U P D 0.67(5) D 1
H H57A 1.1099 0.8272 0.8341 0.134 Uiso calc U P R 0.67(5) D 1
C C58A 1.2030(15) 0.7852(14) 0.8343(10) 0.097(11) Uani d U P D 0.67(5) D 1
H H58A 1.2275 0.8199 0.8441 0.117 Uiso calc U P R 0.67(5) D 1
C C59A 1.2367(13) 0.7294(17) 0.8273(13) 0.104(12) Uani d U P D 0.67(5) D 1
H H59A 1.2843 0.7268 0.8309 0.125 Uiso calc U P R 0.67(5) D 1
C C60A 1.2006(12) 0.6780(13) 0.8149(11) 0.094(10) Uani d U P D 0.67(5) D 1
H H60A 1.2229 0.6393 0.812 0.112 Uiso calc U P R 0.67(5) D 1
N N53C 1.0227(6) 0.6347(6) 0.7834(4) 0.059(3) Uani d . P D 0.33(5) D 2
C C54C 1.0882(17) 0.615(2) 0.796(2) 0.066(17) Uiso d U P D 0.33(5) D 2
H H54C 1.1057 0.5852 0.7762 0.079 Uiso calc U P R 0.33(5) D 2
H H54D 1.0837 0.5934 0.8214 0.079 Uiso calc U P R 0.33(5) D 2
C C55C 1.1413(18) 0.668(2) 0.801(2) 0.072(15) Uiso d U P D 0.33(5) D 2
C C56C 1.119(2) 0.722(2) 0.8174(17) 0.056(17) Uiso d . P D 0.33(5) D 2
H H56C 1.072 0.7276 0.8224 0.067 Uiso calc U P R 0.33(5) D 2
C C57C 1.165(2) 0.770(2) 0.8274(19) 0.073(18) Uiso d . P D 0.33(5) D 2
H H57C 1.1497 0.8118 0.8305 0.087 Uiso calc U P R 0.33(5) D 2
C C58C 1.232(2) 0.754(2) 0.8326(19) 0.064(16) Uiso d U P D 0.33(5) D 2
H H58C 1.2633 0.7837 0.8426 0.077 Uiso calc U P R 0.33(5) D 2
C C59C 1.256(2) 0.695(2) 0.8232(17) 0.081(19) Uiso d . P D 0.33(5) D 2
H H59C 1.3016 0.6834 0.8282 0.097 Uiso calc U P R 0.33(5) D 2
C C60C 1.2115(19) 0.652(2) 0.807(2) 0.081(19) Uiso d . P D 0.33(5) D 2
H H60C 1.2274 0.6125 0.799 0.097 Uiso calc U P R 0.33(5) D 2
N N61A 0.7786(6) 0.6056(7) 0.5692(4) 0.065(4) Uani d . P D 0.75(5) E 1
H H61A 0.8139 0.6217 0.5813 0.078 Uiso calc U P R 0.75(5) E 1
C C62A 0.788(3) 0.5800(15) 0.5290(5) 0.081(17) Uani d . P D 0.75(5) E 1
H H62A 0.7558 0.5453 0.5251 0.097 Uiso calc U P R 0.75(5) E 1
H H62B 0.8343 0.5632 0.5266 0.097 Uiso calc U P R 0.75(5) E 1
C C63A 0.7764(19) 0.6290(12) 0.4961(5) 0.065(9) Uani d U P D 0.75(5) E 1
C C64A 0.7660(18) 0.6088(12) 0.4571(6) 0.081(8) Uani d . P D 0.75(5) E 1
H H64A 0.764 0.5658 0.4513 0.098 Uiso calc U P R 0.75(5) E 1
C C65A 0.7588(15) 0.6521(14) 0.4270(6) 0.101(11) Uani d . P D 0.75(5) E 1
H H65A 0.7549 0.6383 0.4004 0.121 Uiso calc U P R 0.75(5) E 1
C C66A 0.7571(12) 0.7141(12) 0.4351(6) 0.077(8) Uani d . P D 0.75(5) E 1
H H66A 0.7475 0.7428 0.4144 0.093 Uiso calc U P R 0.75(5) E 1
C C67A 0.7692(10) 0.7352(11) 0.4731(6) 0.082(9) Uani d . P D 0.75(5) E 1
H H67A 0.7721 0.7783 0.4785 0.099 Uiso calc U P R 0.75(5) E 1
C C68A 0.7770(17) 0.6914(12) 0.5037(6) 0.086(11) Uani d . P D 0.75(5) E 1
H H68A 0.7828 0.7053 0.5302 0.103 Uiso calc U P R 0.75(5) E 1
N N61C 0.7786(6) 0.6056(7) 0.5692(4) 0.065(4) Uani d . P D 0.25(5) E 2
C C62C 0.785(7) 0.586(2) 0.5276(8) 0.03(3) Uiso d . P D 0.25(5) E 2
H H62C 0.7493 0.5557 0.5211 0.035 Uiso calc U P R 0.25(5) E 2
H H62D 0.8296 0.566 0.5234 0.035 Uiso calc U P R 0.25(5) E 2
C C63C 0.779(5) 0.644(2) 0.5001(12) 0.04(2) Uiso d . P D 0.25(5) E 2
C C64C 0.769(4) 0.633(2) 0.4599(13) 0.044(17) Uiso d U P D 0.25(5) E 2
H H64C 0.7784 0.5935 0.4488 0.053 Uiso calc U P R 0.25(5) E 2
C C65C 0.744(4) 0.680(2) 0.4362(18) 0.07(3) Uiso d . P D 0.25(5) E 2
H H65C 0.7182 0.6731 0.4129 0.083 Uiso calc U P R 0.25(5) E 2
C C66C 0.759(3) 0.7382(17) 0.4493(12) 0.044(18) Uiso d . P D 0.25(5) E 2
H H66C 0.7627 0.7705 0.4302 0.053 Uiso calc U P R 0.25(5) E 2
C C67C 0.771(3) 0.753(2) 0.4888(14) 0.042(18) Uiso d . P D 0.25(5) E 2
H H67C 0.7715 0.7945 0.4979 0.05 Uiso calc U P R 0.25(5) E 2
C C68C 0.781(6) 0.702(2) 0.5150(16) 0.060(19) Uiso d U P D 0.25(5) E 2
H H68C 0.7895 0.7092 0.5423 0.072 Uiso calc U P R 0.25(5) E 2
N N69A 0.4076(7) 0.4834(6) 0.7397(5) 0.073(4) Uani d . . . 1.0 . .
H H69A 0.4362 0.4832 0.7197 0.087 Uiso calc U . R 1.0 . .
C C70A 0.3421(10) 0.4492(8) 0.7358(7) 0.085(6) Uani d . . . 1.0 . .
H H70A 0.3261 0.4517 0.708 0.102 Uiso calc U . R 1.0 . .
H H70B 0.3076 0.469 0.7529 0.102 Uiso calc U . R 1.0 . .
C C71A 0.3497(8) 0.3820(8) 0.7475(6) 0.071(4) Uani d . . . 1.0 . .
C C72A 0.3243(8) 0.3353(8) 0.7233(5) 0.068(4) Uani d . . . 1.0 . .
H H72A 0.3066 0.346 0.698 0.082 Uiso calc U . R 1.0 . .
C C73A 0.3239(8) 0.2759(8) 0.7345(6) 0.068(5) Uani d . . . 1.0 . .
H H73A 0.3053 0.2456 0.7172 0.082 Uiso calc U . R 1.0 . .
C C74A 0.3503(9) 0.2576(8) 0.7709(6) 0.072(5) Uani d . . . 1.0 . .
H H74A 0.3526 0.2152 0.7785 0.086 Uiso calc U . R 1.0 . .
C C75A 0.3725(13) 0.3037(8) 0.7953(7) 0.102(7) Uani d . . . 1.0 . .
H H75A 0.3901 0.2928 0.8206 0.123 Uiso calc U . R 1.0 . .
C C76A 0.3706(11) 0.3657(8) 0.7849(6) 0.086(6) Uani d . . . 1.0 . .
H H76A 0.3836 0.3966 0.8034 0.103 Uiso calc U . R 1.0 . .
S S1B 0.6261(3) 0.51823(18) 0.45283(11) 0.0690(12) Uani d . . . 1.0 . .
S S2B 0.5384(2) 0.5661(2) 0.44581(12) 0.0716(12) Uani d . . . 1.0 . .
C C3B 0.5649(8) 0.6459(7) 0.4469(4) 0.059(4) Uani d . . . 1.0 . .
H H3B1 0.5992 0.6521 0.4259 0.07 Uiso calc U . R 1.0 . .
H H3B2 0.5255 0.6722 0.4404 0.07 Uiso calc U . R 1.0 . .
C C4B 0.5943(7) 0.6680(7) 0.4857(4) 0.056(4) Uani d . . . 1.0 . .
H H4B 0.6413 0.651 0.4875 0.067 Uiso calc U . R 1.0 . .
N N5B 0.5575(6) 0.6462(6) 0.5204(3) 0.055(3) Uani d . . . 1.0 . .
H H5B 0.5784 0.6246 0.5388 0.066 Uiso calc U . R 1.0 . .
C C6B 0.4921(8) 0.6593(7) 0.5240(4) 0.058(4) Uani d . . . 1.0 . .
C C7B 0.4558(9) 0.6254(14) 0.5577(7) 0.057(11) Uani d . P D 0.72(3) F 1
N N8B 0.4912(6) 0.5845(6) 0.5779(3) 0.055(3) Uani d . P D 0.72(3) F 1
C C9B 0.4608(10) 0.558(2) 0.6087(10) 0.060(11) Uani d . P D 0.72(3) F 1
C C29B 0.3989(13) 0.5742(15) 0.6215(7) 0.085(9) Uani d . P D 0.72(3) F 1
H H29B 0.3791 0.5539 0.6436 0.102 Uiso calc U P R 0.72(3) F 1
C C28B 0.3636(15) 0.6222(15) 0.6019(9) 0.101(10) Uani d U P D 0.72(3) F 1
H H28B 0.3204 0.6349 0.6111 0.121 Uiso calc U P R 0.72(3) F 1
C C27B 0.3916(11) 0.6495(13) 0.5702(8) 0.077(8) Uani d U P D 0.72(3) F 1
H H27B 0.3701 0.6829 0.5568 0.092 Uiso calc U P R 0.72(3) F 1
C C7D 0.454(2) 0.6186(17) 0.5543(10) 0.13(7) Uiso d . P D 0.28(3) F 2
N N8D 0.4912(6) 0.5845(6) 0.5779(3) 0.055(3) Uani d . P D 0.28(3) F 2
C C9D 0.460(2) 0.5470(16) 0.6037(10) 0.07(4) Uiso d . P D 0.28(3) F 2
C C29D 0.3921(17) 0.5430(18) 0.6060(12) 0.027(11) Uiso d . P D 0.28(3) F 2
H H29D 0.3709 0.5158 0.6243 0.033 Uiso calc U P R 0.28(3) F 2
C C28D 0.353(2) 0.5806(18) 0.5804(11) 0.053(15) Uiso d . P D 0.28(3) F 2
H H28D 0.3055 0.5788 0.5822 0.064 Uiso calc U P R 0.28(3) F 2
C C27D 0.3815(17) 0.6188(18) 0.5536(11) 0.031(11) Uiso d . P D 0.28(3) F 2
H H27D 0.3558 0.6437 0.536 0.037 Uiso calc U P R 0.28(3) F 2
C C10B 0.5016(8) 0.5091(7) 0.6299(4) 0.053(4) Uani d . . . 1.0 . .
N N11B 0.5643(6) 0.5011(5) 0.6180(3) 0.049(3) Uani d . . . 1.0 . .
H H11B 0.5798 0.5239 0.5984 0.059 Uiso calc U . R 1.0 . .
C C12B 0.6088(8) 0.4558(6) 0.6363(4) 0.054(4) Uani d . . . 1.0 . .
H H12B 0.5853 0.4148 0.6358 0.065 Uiso calc U . R 1.0 G 1
C C20B 0.6358(8) 0.2490(6) 0.4548(5) 0.057(4) Uani d . . . 1.0 . .
N N21B 0.6312(6) 0.3033(5) 0.4339(3) 0.049(3) Uani d . . . 1.0 . .
C C22B 0.5816(7) 0.3066(6) 0.4077(4) 0.052(4) Uani d . . . 1.0 . .
C C23B 0.5753(7) 0.3655(7) 0.3858(4) 0.047(3) Uani d . . . 1.0 . .
N N24B 0.6203(6) 0.4077(5) 0.3939(3) 0.048(3) Uani d . . . 1.0 . .
H H24B 0.652 0.3988 0.4114 0.058 Uiso calc U . R 1.0 . .
C C25B 0.6208(7) 0.4694(6) 0.3755(4) 0.045(3) Uani d . . . 1.0 . .
H H25B 0.5731 0.484 0.3724 0.054 Uiso calc U . R 1.0 . .
C C26B 0.6585(8) 0.5143(7) 0.4025(4) 0.053(3) Uani d . . . 1.0 . .
H H26C 0.6563 0.5562 0.3907 0.064 Uiso calc U . R 1.0 . .
H H26D 0.7067 0.5019 0.4036 0.064 Uiso calc U . R 1.0 . .
C C30B 0.5941(10) 0.2010(9) 0.4493(6) 0.079(5) Uani d . . . 1.0 . .
H H30B 0.601 0.1638 0.4637 0.094 Uiso calc U . R 1.0 . .
C C31B 0.5434(9) 0.2050(8) 0.4239(6) 0.080(6) Uani d . . . 1.0 . .
H H31B 0.5125 0.1716 0.4211 0.096 Uiso calc U . R 1.0 . .
C C32B 0.5354(8) 0.2588(8) 0.4009(5) 0.065(4) Uani d . . . 1.0 . .
H H32B 0.5004 0.2625 0.3817 0.078 Uiso calc U . R 1.0 . .
C C33B 0.6004(7) 0.7394(7) 0.4853(4) 0.052(4) Uani d . . . 1.0 . .
O O34B 0.5986(5) 0.7679(5) 0.4539(3) 0.056(2) Uani d . . . 1.0 . .
O O35B 0.4603(5) 0.6950(5) 0.5020(3) 0.068(3) Uani d . . . 1.0 . .
O O36B 0.4755(5) 0.4778(5) 0.6572(3) 0.070(3) Uani d . . . 1.0 . .
C C37B 0.6189(8) 0.4746(7) 0.6798(4) 0.055(4) Uani d . . . 1.0 . .
O O38B 0.6206(5) 0.5275(4) 0.6910(3) 0.053(2) Uani d . . . 1.0 . .
O O42B 0.5269(5) 0.3750(5) 0.3621(3) 0.063(3) Uani d . . . 1.0 . .
C C43B 0.6538(7) 0.4655(7) 0.3345(4) 0.050(4) Uani d . . . 1.0 . .
O O44B 0.6821(5) 0.4200(4) 0.3216(3) 0.048(2) Uani d . . . 1.0 . .
N N45B 0.6076(7) 0.7664(6) 0.5207(4) 0.065(3) Uani d . . . 1.0 . .
H H45B 0.6068 0.7427 0.5419 0.078 Uiso calc U . R 1.0 . .
C C46B 0.6166(8) 0.8330(7) 0.5262(5) 0.062(4) Uani d . . . 1.0 . .
H H46E 0.6121 0.8542 0.5003 0.074 Uiso calc U . R 1.0 . .
H H46F 0.6626 0.8412 0.5366 0.074 Uiso calc U . DR 1.0 . .
C C47B 0.5644(9) 0.8586(7) 0.5549(5) 0.065(4) Uani d . . . 1.0 . .
C C48B 0.4991(9) 0.8464(10) 0.5515(6) 0.086(6) Uani d . . . 1.0 . .
H H48B 0.4855 0.8189 0.5309 0.103 Uiso calc U . DR 1.0 . .
C C49B 0.4479(10) 0.8715(10) 0.5763(6) 0.088(6) Uani d U . . 1.0 . .
H H49B 0.4015 0.861 0.5732 0.106 Uiso calc U . R 1.0 . .
C C50B 0.4694(12) 0.9119(10) 0.6050(7) 0.092(6) Uani d U . . 1.0 . .
H H50B 0.4366 0.9306 0.6217 0.11 Uiso calc U . R 1.0 . .
C C51B 0.5345(12) 0.9261(10) 0.6104(6) 0.095(6) Uani d U . . 1.0 . .
H H51B 0.5479 0.9538 0.6308 0.114 Uiso calc U . R 1.0 . .
C C52B 0.5830(11) 0.8992(8) 0.5850(5) 0.078(5) Uani d . . . 1.0 . .
H H52B 0.6295 0.909 0.5886 0.094 Uiso calc U . R 1.0 . .
N N53B 0.6281(7) 0.4244(5) 0.7043(4) 0.062(3) Uani d . . . 1.0 . .
H H53B 0.631 0.3869 0.6943 0.075 Uiso calc U . R 1.0 . .
C C54B 0.6331(12) 0.4340(9) 0.7474(5) 0.091(6) Uani d . . . 1.0 . .
H H54E 0.587 0.4374 0.7587 0.109 Uiso calc U . R 1.0 H 1
H H54F 0.6571 0.4734 0.7526 0.109 Uiso calc U . R 1.0 H 1
C C55B 0.6696(8) 0.3826(8) 0.7672(5) 0.065(4) Uani d . P D 0.68(6) I 1
C C56B 0.7011(11) 0.3346(12) 0.7503(10) 0.085(13) Uani d . P D 0.68(6) I 1
H H56B 0.7018 0.3313 0.7222 0.102 Uiso calc U P R 0.68(6) I 1
C C57B 0.7332(11) 0.2892(11) 0.7730(11) 0.069(10) Uani d . P D 0.68(6) I 1
H H57B 0.7562 0.2547 0.7619 0.083 Uiso calc U P R 0.68(6) I 1
C C58B 0.7278(14) 0.3004(19) 0.8159(12) 0.089(11) Uani d U P D 0.68(6) I 1
H H58B 0.7482 0.2706 0.8329 0.107 Uiso calc U P R 0.68(6) I 1
C C59B 0.698(2) 0.346(3) 0.8328(9) 0.140(19) Uani d . P D 0.68(6) I 1
H H59B 0.6967 0.3516 0.8608 0.167 Uiso calc U P R 0.68(6) I 1
C C60B 0.6706(14) 0.3846(19) 0.8086(6) 0.084(10) Uani d . P D 0.68(6) I 1
H H60B 0.648 0.4188 0.8204 0.1 Uiso calc U P R 0.68(6) I 1
C C55D 0.6696(8) 0.3826(8) 0.7672(5) 0.065(4) Uani d . P D 0.32(6) I 2
C C56D 0.710(3) 0.348(3) 0.7446(14) 0.10(3) Uiso d . P D 0.32(6) I 2
H H56D 0.7187 0.3595 0.718 0.117 Uiso calc U P R 0.32(6) I 2
C C57D 0.741(3) 0.294(3) 0.759(2) 0.11(4) Uiso d . P D 0.32(6) I 2
H H57D 0.7701 0.2687 0.7438 0.136 Uiso calc U P R 0.32(6) I 2
C C58D 0.725(2) 0.280(2) 0.8009(19) 0.053(16) Uiso d . P D 0.32(6) I 2
H H58D 0.7439 0.2438 0.8124 0.064 Uiso calc U P R 0.32(6) I 2
C C59D 0.685(4) 0.314(3) 0.8230(18) 0.14(4) Uiso d . P D 0.32(6) I 2
H H59D 0.6759 0.3037 0.8499 0.165 Uiso calc U P R 0.32(6) I 2
C C60D 0.660(3) 0.362(3) 0.8061(12) 0.12(4) Uiso d . P D 0.32(6) I 2
H H60D 0.6311 0.3862 0.8221 0.142 Uiso calc U P R 0.32(6) I 2
C C13B 0.6743(9) 0.4488(8) 0.6158(4) 0.066(4) Uani d . P D 0.71(3) J 1
H H13C 0.7 0.4157 0.6293 0.079 Uiso calc U P R 0.71(3) J 1
H H13D 0.7 0.4878 0.6193 0.079 Uiso calc U P R 0.71(3) J 1
S S14B 0.6728(7) 0.4310(4) 0.56307(18) 0.053(2) Uani d . P D 0.71(3) J 1
S S15B 0.6567(7) 0.3372(3) 0.5665(2) 0.059(2) Uani d . P D 0.71(3) J 1
C C16B 0.7409(16) 0.3062(11) 0.5626(6) 0.062(7) Uani d . P D 0.71(3) J 1
H H16C 0.7696 0.3246 0.5836 0.074 Uiso calc U P R 0.71(3) J 1
H H16D 0.7394 0.2609 0.567 0.074 Uiso calc U P R 0.71(3) J 1
O O41B 0.7054(13) 0.2055(7) 0.5060(6) 0.067(5) Uani d . P D 0.71(3) J 1
C C19B 0.6984(17) 0.2506(9) 0.4865(6) 0.045(6) Uani d . P D 0.71(3) J 1
N N18B 0.7306(13) 0.3036(8) 0.4888(4) 0.039(5) Uani d . P D 0.71(3) J 1
H H18B 0.7269 0.3303 0.4692 0.047 Uiso calc U P R 0.71(3) J 1
C C17B 0.7722(16) 0.3192(10) 0.5226(6) 0.053(6) Uani d . P D 0.71(3) J 1
H H17B 0.7781 0.3651 0.5215 0.064 Uiso calc U P R 0.71(3) J 1
O O40B 0.8814(11) 0.2941(9) 0.5503(5) 0.060(5) Uani d . P D 0.71(3) J 1
C C39B 0.8460(17) 0.2915(13) 0.5206(6) 0.059(8) Uani d . P D 0.71(3) J 1
N N61B 0.8686(11) 0.2743(9) 0.4841(6) 0.053(6) Uani d . P D 0.71(3) J 1
H H61B 0.8394 0.2742 0.4643 0.064 Uiso calc U P R 0.71(3) J 1
C C62B 0.9334(11) 0.2570(10) 0.4762(7) 0.053(7) Uani d . P D 0.71(3) J 1
H H62E 0.9629 0.2762 0.4965 0.064 Uiso calc U P R 0.71(3) J 1
H H62F 0.9463 0.275 0.4503 0.064 Uiso calc U P R 0.71(3) J 1
C C63B 0.9490(8) 0.1898(9) 0.4751(5) 0.063(8) Uani d . P D 0.71(3) J 1
C C64B 0.9163(11) 0.1516(9) 0.4477(6) 0.073(9) Uani d . P D 0.71(3) J 1
H H64B 0.884 0.1683 0.4298 0.088 Uiso calc U P R 0.71(3) J 1
C C65B 0.9319(12) 0.0885(10) 0.4472(7) 0.087(9) Uani d U P D 0.71(3) J 1
H H65B 0.9101 0.0621 0.4286 0.105 Uiso calc U P R 0.71(3) J 1
C C66B 0.9789(14) 0.0642(9) 0.4734(8) 0.087(16) Uani d . P D 0.71(3) J 1
H H66B 0.989 0.0212 0.4731 0.104 Uiso calc U P R 0.71(3) J 1
C C67B 1.0107(12) 0.1028(11) 0.5000(8) 0.076(9) Uani d . P D 0.71(3) J 1
H H67B 1.0434 0.0864 0.5178 0.091 Uiso calc U P R 0.71(3) J 1
C C68B 0.9956(11) 0.1649(11) 0.5010(7) 0.085(12) Uani d . P D 0.71(3) J 1
H H68B 1.0174 0.191 0.5197 0.102 Uiso calc U P R 0.71(3) J 1
C C13D 0.6743(9) 0.4488(8) 0.6158(4) 0.066(4) Uani d . P D 0.29(3) J 2
H H13E 0.7022 0.4161 0.6282 0.079 Uiso calc U P R 0.29(3) J 2
H H13F 0.6999 0.4882 0.6157 0.079 Uiso calc U P R 0.29(3) J 2
S S14D 0.6485(15) 0.4268(10) 0.5651(6) 0.066(8) Uiso d . P D 0.29(3) J 2
S S15D 0.6283(15) 0.3346(9) 0.5668(7) 0.066(7) Uiso d . P D 0.29(3) J 2
C C16D 0.711(3) 0.301(2) 0.5631(15) 0.07(2) Uiso d . P D 0.29(3) J 2
H H16E 0.7397 0.3171 0.5847 0.078 Uiso calc U P R 0.29(3) J 2
H H16F 0.7069 0.2552 0.5671 0.078 Uiso calc U P R 0.29(3) J 2
O O41D 0.670(4) 0.203(3) 0.508(2) 0.10(3) Uiso d . P D 0.29(3) J 2
C C19D 0.670(3) 0.245(3) 0.4841(17) 0.05(2) Uiso d . P D 0.29(3) J 2
N N18D 0.708(3) 0.295(3) 0.4894(14) 0.05(2) Uiso d . P D 0.29(3) J 2
H H18D 0.7099 0.3206 0.4692 0.065 Uiso calc U P R 0.29(3) J 2
C C17D 0.745(3) 0.312(3) 0.5242(13) 0.07(3) Uiso d . P D 0.29(3) J 2
H H17D 0.745 0.3585 0.5226 0.083 Uiso calc U P R 0.29(3) J 2
O O40D 0.855(2) 0.297(2) 0.5540(11) 0.049(13) Uiso d . P D 0.29(3) J 2
C C39D 0.823(3) 0.297(3) 0.5225(12) 0.05(2) Uiso d . P D 0.29(3) J 2
N N61D 0.847(2) 0.2634(18) 0.4907(11) 0.028(12) Uiso d . P D 0.29(3) J 2
H H61D 0.8177 0.2489 0.4734 0.034 Uiso calc U P R 0.29(3) J 2
C C62D 0.915(2) 0.251(2) 0.4845(19) 0.07(3) Uiso d . P D 0.29(3) J 2
H H62G 0.9406 0.2706 0.5064 0.078 Uiso calc U P R 0.29(3) J 2
H H62H 0.9285 0.2724 0.4597 0.078 Uiso calc U P R 0.29(3) J 2
C C63D 0.935(2) 0.1851(18) 0.4816(11) 0.048(16) Uiso d . P D 0.29(3) J 2
C C64D 0.886(3) 0.142(2) 0.4705(15) 0.10(2) Uiso d . P D 0.29(3) J 2
H H64D 0.8414 0.1554 0.4648 0.116 Uiso calc U P R 0.29(3) J 2
C C65D 0.903(3) 0.0794(19) 0.4675(15) 0.058(15) Uiso d . P D 0.29(3) J 2
H H65D 0.8696 0.0501 0.4599 0.069 Uiso calc U P R 0.29(3) J 2
C C66D 0.968(3) 0.060(3) 0.4757(17) 0.13(6) Uiso d . P D 0.29(3) J 2
H H66D 0.9802 0.0174 0.4738 0.157 Uiso calc U P R 0.29(3) J 2
C C67D 1.016(3) 0.103(3) 0.487(2) 0.08(3) Uiso d . P D 0.29(3) J 2
H H67D 1.0609 0.0902 0.4923 0.099 Uiso calc U P R 0.29(3) J 2
C C68D 0.999(3) 0.165(3) 0.4896(19) 0.09(3) Uiso d . P D 0.29(3) J 2
H H68D 1.0328 0.1936 0.4973 0.112 Uiso calc U P R 0.29(3) J 2
N N69B 0.6469(7) 0.5184(6) 0.3138(3) 0.056(3) Uani d . . . 1.0 . .
H H69B 0.624 0.5495 0.3241 0.068 Uiso calc U . R 1.0 K 1
C C70B 0.6770(9) 0.5247(8) 0.2745(4) 0.065(4) Uani d . P D 0.8 L 1
H H70C 0.7094 0.4903 0.2706 0.078 Uiso calc U P R 0.8 L 1
H H70D 0.7033 0.5638 0.2739 0.078 Uiso calc U P R 0.8 L 1
C C71B 0.6286(16) 0.5250(8) 0.2396(7) 0.072(17) Uani d . P D 0.8 L 1
C C72B 0.5611(12) 0.5144(7) 0.2445(9) 0.079(9) Uani d . P D 0.8 L 1
H H72B 0.5451 0.5086 0.2708 0.095 Uiso calc U P R 0.8 L 1
C C73B 0.5145(16) 0.5115(8) 0.2144(11) 0.093(8) Uani d U P D 0.8 L 1
H H73B 0.4677 0.5044 0.2187 0.112 Uiso calc U P R 0.8 L 1
C C74B 0.543(2) 0.5200(11) 0.1769(9) 0.091(8) Uani d . P D 0.8 L 1
H H74B 0.5132 0.5171 0.1549 0.109 Uiso calc U P R 0.8 L 1
C C75B 0.615(2) 0.5330(14) 0.1679(9) 0.125(13) Uani d U P D 0.8 L 1
H H75B 0.6318 0.5393 0.1418 0.15 Uiso calc U P R 0.8 L 1
C C76B 0.658(2) 0.5352(12) 0.2033(6) 0.106(13) Uani d . P D 0.8 L 1
H H76B 0.7055 0.5434 0.2012 0.127 Uiso calc U P R 0.8 L 1
C C70D 0.6770(9) 0.5247(8) 0.2745(4) 0.065(4) Uani d . P D 0.2 L 2
H H70G 0.7092 0.4903 0.2697 0.078 Uiso calc U P R 0.2 L 2
H H70H 0.7023 0.5642 0.2728 0.078 Uiso calc U P R 0.2 L 2
C C71D 0.6218(19) 0.5236(17) 0.2431(11) 0.04(4) Uiso d . P D 0.2 L 2
C C72D 0.5566(15) 0.5125(18) 0.2543(19) 0.07(3) Uiso d U P D 0.2 L 2
H H72D 0.5487 0.5075 0.2819 0.087 Uiso calc U P R 0.2 L 2
C C73D 0.501(2) 0.508(2) 0.230(2) 0.13(7) Uiso d . P D 0.2 L 2
H H73D 0.4567 0.5002 0.2393 0.159 Uiso calc U P R 0.2 L 2
C C74D 0.518(3) 0.516(2) 0.1899(19) 0.07(3) Uiso d U P D 0.2 L 2
H H74D 0.4816 0.5138 0.1713 0.089 Uiso calc U P R 0.2 L 2
C C75D 0.587(3) 0.5267(18) 0.1736(13) 0.028(14) Uiso d . P D 0.2 L 2
H H75D 0.5957 0.5306 0.1461 0.034 Uiso calc U P R 0.2 L 2
C C76D 0.640(3) 0.531(2) 0.2041(9) 0.06(3) Uiso d . P D 0.2 L 2
H H76D 0.6855 0.5385 0.1969 0.069 Uiso calc U P R 0.2 L 2
S S1P 0.4588(2) 0.77150(19) 0.82084(14) 0.0723(12) Uani d . . . 1.0 . .
O O1P 0.3947(6) 0.8090(5) 0.8287(3) 0.070(3) Uani d . . . 1.0 . .
C C1P 0.4849(11) 0.7944(10) 0.7738(6) 0.105(7) Uani d U . . 1.0 . .
H H1P1 0.4509 0.7819 0.7542 0.158 Uiso calc U . R 1.0 . .
H H1P2 0.5282 0.7747 0.7675 0.158 Uiso calc U . R 1.0 . .
H H1P3 0.4902 0.8395 0.7732 0.158 Uiso calc U . R 1.0 . .
C C2P 0.5285(11) 0.8065(10) 0.8474(8) 0.105(7) Uani d . . . 1.0 . .
H H2P1 0.5333 0.8498 0.8393 0.158 Uiso calc U . R 1.0 . .
H H2P2 0.5703 0.784 0.8415 0.158 Uiso calc U . R 1.0 . .
H H2P3 0.5195 0.8046 0.876 0.158 Uiso calc U . R 1.0 . .
S S1QA 0.5465(4) 0.6785(3) 0.32826(17) 0.073(2) Uani d . P D 0.778(18) M 1
O O1QA 0.5739(9) 0.6196(6) 0.3450(4) 0.073(4) Uani d U P D 0.778(18) M 1
C C1QA 0.5753(8) 0.6846(8) 0.2799(5) 0.075(5) Uani d . P D 0.778(18) M 1
H H1Q1 0.6231 0.6727 0.2787 0.112 Uiso calc U P R 0.778(18) M 1
H H1Q2 0.5703 0.7275 0.2708 0.112 Uiso calc U P R 0.778(18) M 1
H H1Q3 0.5487 0.6572 0.2627 0.112 Uiso calc U P R 0.778(18) M 1
C C2QA 0.5887(13) 0.7406(8) 0.3483(6) 0.106(8) Uani d . P D 0.778(18) M 1
H H2Q1 0.6311 0.7264 0.3603 0.16 Uiso calc U P R 0.778(18) M 1
H H2Q2 0.5604 0.7601 0.3686 0.16 Uiso calc U P R 0.778(18) M 1
H H2Q3 0.5987 0.7707 0.3273 0.16 Uiso calc U P R 0.778(18) M 1
S S1QB 0.590(2) 0.6752(11) 0.3269(7) 0.111(11) Uiso d . P D 0.222(18) M 2
O O1QB 0.625(2) 0.6279(16) 0.3478(11) 0.055(8) Uiso d U P D 0.222(18) M 2
C C1QB 0.5753(8) 0.6846(8) 0.2799(5) 0.075(5) Uani d . P D 0.222(18) M 2
H H1Q4 0.5491 0.7227 0.2759 0.112 Uiso calc U P R 0.222(18) M 2
H H1Q5 0.6183 0.6877 0.2656 0.112 Uiso calc U P R 0.222(18) M 2
H H1Q6 0.5495 0.6492 0.2698 0.112 Uiso calc U P R 0.222(18) M 2
C C2QB 0.5887(13) 0.7406(8) 0.3483(6) 0.106(8) Uani d . P D 0.222(18) M 2
H H2Q4 0.5635 0.7702 0.3319 0.16 Uiso calc U P R 0.222(18) M 2
H H2Q5 0.5667 0.7366 0.3742 0.16 Uiso calc U P R 0.222(18) M 2
H H2Q6 0.6351 0.7555 0.3519 0.16 Uiso calc U P R 0.222(18) M 2
S S1RA 0.2378(4) 0.5853(3) 0.6723(2) 0.057(3) Uani d . P D 0.521(18) N 1
O O1RA 0.2283(8) 0.6452(6) 0.6483(4) 0.108(5) Uani d . P D 0.521(18) N 1
C C1RA 0.1530(12) 0.5519(12) 0.6702(8) 0.129(9) Uani d . P D 0.521(18) N 1
H H1R1 0.1525 0.5126 0.6848 0.194 Uiso calc U P R 0.521(18) N 1
H H1R2 0.1206 0.5807 0.6823 0.194 Uiso calc U P R 0.521(18) N 1
H H1R3 0.1405 0.5444 0.6425 0.194 Uiso calc U P R 0.521(18) N 1
C C2RA 0.2341(16) 0.6109(15) 0.7223(8) 0.070(9) Uani d . P D 0.521(18) N 1
H H2R1 0.2398 0.5754 0.7401 0.105 Uiso calc U P R 0.521(18) N 1
H H2R2 0.2704 0.6409 0.7271 0.105 Uiso calc U P R 0.521(18) N 1
H H2R3 0.1902 0.6305 0.7273 0.105 Uiso calc U P R 0.521(18) N 1
S S1RB 0.1940(13) 0.6211(11) 0.6840(5) 0.189(12) Uani d . P D 0.479(18) N 2
O O1RB 0.2283(8) 0.6452(6) 0.6483(4) 0.108(5) Uani d . P D 0.479(18) N 2
C C1RB 0.1530(12) 0.5519(12) 0.6702(8) 0.129(9) Uani d . P D 0.479(18) N 2
H H1R4 0.1296 0.5345 0.6933 0.194 Uiso calc U P R 0.479(18) N 2
H H1R5 0.1201 0.5606 0.6492 0.194 Uiso calc U P R 0.479(18) N 2
H H1R6 0.1866 0.5221 0.6605 0.194 Uiso calc U P R 0.479(18) N 2
C C2RB 0.262(2) 0.579(2) 0.7055(15) 0.118(17) Uiso d . P D 0.479(18) N 2
H H2R4 0.2465 0.5593 0.7303 0.177 Uiso calc U P R 0.479(18) N 2
H H2R5 0.2768 0.5464 0.687 0.177 Uiso calc U P R 0.479(18) N 2
H H2R6 0.2995 0.6067 0.7112 0.177 Uiso calc U P R 0.479(18) N 2
S S1SA 0.726(2) 0.0162(15) 0.4511(9) 0.165(11) Uiso d . P D 0.3 O 1
O O1SA 0.7044(19) 0.0128(15) 0.4120(9) 0.061(9) Uiso d . P D 0.3 O 1
C C1SA 0.751(4) 0.081(2) 0.4740(17) 0.10(2) Uiso d . P D 0.3 O 1
H H1S1 0.7643 0.0707 0.5014 0.15 Uiso calc U P R 0.3 O 1
H H1S2 0.7904 0.0981 0.46 0.15 Uiso calc U P R 0.3 O 1
H H1S3 0.7143 0.1106 0.4742 0.15 Uiso calc U P R 0.3 O 1
C C2SA 0.733(3) -0.030(2) 0.4867(12) 0.064(13) Uiso d . P D 0.3 O 1
H H2S1 0.7515 -0.0084 0.5099 0.096 Uiso calc U P R 0.3 O 1
H H2S2 0.6889 -0.0475 0.4932 0.096 Uiso calc U P R 0.3 O 1
H H2S3 0.7642 -0.0639 0.4793 0.096 Uiso calc U P R 0.3 O 1
S S1SB 0.766(2) 0.007(2) 0.4460(12) 0.20(3) Uiso d . P D 0.2 P 2
O O1SB 0.746(2) 0.0252(19) 0.4047(11) 0.049(11) Uiso d . P D 0.2 P 2
C C1SB 0.718(3) 0.062(2) 0.4742(14) 0.029(12) Uiso d . P D 0.2 P 2
H H1S4 0.7259 0.0559 0.5025 0.043 Uiso calc U P R 0.2 P 2
H H1S5 0.7312 0.1044 0.4668 0.043 Uiso calc U P R 0.2 P 2
H H1S6 0.6693 0.0568 0.4686 0.043 Uiso calc U P R 0.2 P 2
C C2SB 0.711(3) -0.055(2) 0.4564(17) 0.044(15) Uiso d . P D 0.2 P 2
H H2S4 0.7199 -0.0701 0.4832 0.066 Uiso calc U P R 0.2 P 2
H H2S5 0.6639 -0.0402 0.4547 0.066 Uiso calc U P R 0.2 P 2
H H2S6 0.7183 -0.0878 0.4371 0.066 Uiso calc U P R 0.2 P 2
S S1TA 0.4462(4) 0.6228(4) 0.9340(2) 0.064(3) Uani d . P D 0.62(2) Q 1
O O1TA 0.5054(13) 0.596(3) 0.9071(15) 0.11(2) Uani d . P D 0.62(2) Q 1
C C1TA 0.4155(19) 0.6886(15) 0.9090(11) 0.109(12) Uani d U P D 0.62(2) Q 1
H H1T1 0.4466 0.7233 0.9132 0.164 Uiso calc U P R 0.62(2) Q 1
H H1T2 0.3707 0.6994 0.9194 0.164 Uiso calc U P R 0.62(2) Q 1
H H1T3 0.4121 0.6797 0.8806 0.164 Uiso calc U P R 0.62(2) Q 1
C C2TA 0.3799(18) 0.5718(16) 0.9168(13) 0.107(12) Uani d U P D 0.62(2) Q 1
H H2T1 0.3362 0.5865 0.9268 0.16 Uiso calc U P R 0.62(2) Q 1
H H2T2 0.3883 0.5298 0.9267 0.16 Uiso calc U P R 0.62(2) Q 1
H H2T3 0.3793 0.5715 0.8878 0.16 Uiso calc U P R 0.62(2) Q 1
S S1TB 0.4261(8) 0.5873(9) 0.9148(5) 0.092(7) Uani d . P D 0.38(2) Q 2
O O1TB 0.5025(16) 0.607(3) 0.9067(17) 0.057(14) Uiso d . P D 0.38(2) Q 2
C C1TB 0.375(3) 0.610(3) 0.8746(13) 0.097(18) Uiso d . P D 0.38(2) Q 2
H H1T4 0.3276 0.5982 0.8798 0.146 Uiso calc U P R 0.38(2) Q 2
H H1T5 0.377 0.6555 0.8715 0.146 Uiso calc U P R 0.38(2) Q 2
H H1T6 0.3904 0.5904 0.8503 0.146 Uiso calc U P R 0.38(2) Q 2
C C2TB 0.410(3) 0.655(2) 0.9458(17) 0.11(2) Uiso d . P D 0.38(2) Q 2
H H2T4 0.3634 0.6546 0.9553 0.171 Uiso calc U P R 0.38(2) Q 2
H H2T5 0.4412 0.6551 0.9685 0.171 Uiso calc U P R 0.38(2) Q 2
H H2T6 0.4178 0.6931 0.9302 0.171 Uiso calc U P R 0.38(2) Q 2
S S1UA 0.8924(5) 0.9269(4) 0.7238(3) 0.099(4) Uani d . P D 0.640(18) R 1
O O1UA 0.850(3) 0.9751(12) 0.7456(8) 0.122(13) Uani d U P D 0.640(18) R 1
C C1UA 0.8313(13) 0.8674(11) 0.7100(9) 0.131(9) Uani d . P D 0.640(18) R 1
H H1U1 0.8545 0.8341 0.6956 0.196 Uiso calc U P R 0.640(18) R 1
H H1U2 0.8102 0.8505 0.7339 0.196 Uiso calc U P R 0.640(18) R 1
H H1U3 0.7965 0.8856 0.6929 0.196 Uiso calc U P R 0.640(18) R 1
C C2UA 0.9109(16) 0.9569(15) 0.6765(9) 0.158(12) Uiso d . P D 0.640(18) R 1
H H2U1 0.9384 0.927 0.6617 0.237 Uiso calc U P R 0.640(18) R 1
H H2U2 0.8686 0.9646 0.6621 0.237 Uiso calc U P R 0.640(18) R 1
H H2U3 0.936 0.9958 0.6793 0.237 Uiso calc U P R 0.640(18) R 1
S S1UB 0.8328(11) 0.9493(8) 0.7009(7) 0.129(9) Uani d U P D 0.360(18) R 2
O O1UB 0.838(7) 0.975(4) 0.743(2) 0.27(8) Uiso d . P D 0.360(18) R 2
C C1UB 0.8313(13) 0.8674(11) 0.7100(9) 0.131(9) Uani d . P D 0.360(18) R 2
H H1U4 0.8278 0.8452 0.6847 0.196 Uiso calc U P R 0.360(18) R 2
H H1U5 0.8731 0.8551 0.7235 0.196 Uiso calc U P R 0.360(18) R 2
H H1U6 0.7923 0.8571 0.7267 0.196 Uiso calc U P R 0.360(18) R 2
C C2UB 0.9109(16) 0.9569(15) 0.6765(9) 0.158(12) Uiso d . P D 0.360(18) R 2
H H2U4 0.9072 0.9404 0.6495 0.237 Uiso calc U P R 0.360(18) R 2
H H2U5 0.9235 1.0008 0.6753 0.237 Uiso calc U P R 0.360(18) R 2
H H2U6 0.9456 0.9339 0.6911 0.237 Uiso calc U P R 0.360(18) R 2
S S1WA 0.8192(9) 0.8210(8) 0.5717(5) 0.139(5) Uiso d . P D 0.5 S 1
O O1WA 0.874(2) 0.857(2) 0.5949(13) 0.185(18) Uiso d . P D 0.5 S 1
C C1WA 0.7656(15) 0.8146(15) 0.6137(8) 0.063(8) Uiso d . P D 0.5 S 1
H H1W1 0.7245 0.7919 0.6065 0.095 Uiso calc U P R 0.5 S 1
H H1W2 0.7893 0.7923 0.6349 0.095 Uiso calc U P R 0.5 S 1
H H1W3 0.7533 0.8561 0.6231 0.095 Uiso calc U P R 0.5 S 1
C C2WA 0.7794(19) 0.8614(18) 0.5405(11) 0.093(12) Uiso d . P D 0.5 S 1
H H2W1 0.8109 0.8896 0.5272 0.139 Uiso calc U P R 0.5 S 1
H H2W2 0.7444 0.8855 0.5541 0.139 Uiso calc U P DR 0.5 S 1
H H2W3 0.7582 0.8342 0.5208 0.139 Uiso calc U P DR 0.5 S 1
S S1WB 0.8603(9) 0.8113(8) 0.5822(5) 0.049(4) Uiso d . P D 0.2 T 2
O O1WB 0.7857(16) 0.8007(18) 0.5959(12) 0.037(9) Uiso d . P D 0.2 T 2
C C1WB 0.835(3) 0.873(3) 0.5508(18) 0.058(18) Uiso d . P D 0.2 T 2
H H1W4 0.802 0.8578 0.5314 0.087 Uiso calc U P R 0.2 T 2
H H1W5 0.8138 0.9058 0.5669 0.087 Uiso calc U P R 0.2 T 2
H H1W6 0.8743 0.8899 0.537 0.087 Uiso calc U P R 0.2 T 2
C C2WB 0.911(3) 0.833(3) 0.6125(15) 0.041(15) Uiso d . P D 0.2 T 2
H H2W4 0.9552 0.8381 0.6 0.062 Uiso calc U P R 0.2 T 2
H H2W5 0.8961 0.8734 0.6232 0.062 Uiso calc U P R 0.2 T 2
H H2W6 0.9138 0.8031 0.6341 0.062 Uiso calc U P R 0.2 T 2
S S1XA 0.8457(4) 0.0811(3) 0.6028(2) 0.128(2) Uani d . P D 0.87(3) U 1
O O1XA 0.7793(9) 0.0506(13) 0.5846(12) 0.205(17) Uani d . P D 0.87(3) U 1
C C1XA 0.9092(12) 0.0428(15) 0.5783(9) 0.113(10) Uani d . P D 0.87(3) U 1
H H1X1 0.9532 0.0582 0.5875 0.17 Uiso calc U P R 0.87(3) U 1
H H1X2 0.9059 -0.0017 0.5838 0.17 Uiso calc U P R 0.87(3) U 1
H H1X3 0.9049 0.0499 0.5497 0.17 Uiso calc U P R 0.87(3) U 1
C C2XA 0.8530(19) 0.1543(14) 0.5811(11) 0.156(15) Uani d . P D 0.87(3) U 1
H H2X1 0.8934 0.1751 0.5914 0.234 Uiso calc U P R 0.87(3) U 1
H H2X2 0.8569 0.1498 0.5523 0.234 Uiso calc U P R 0.87(3) U 1
H H2X3 0.8128 0.179 0.5874 0.234 Uiso calc U P R 0.87(3) U 1
S S1XB 0.8457(4) 0.0811(3) 0.6028(2) 0.128(2) Uani d . P D 0.13(3) U 2
O O1XB 0.784(4) 0.040(5) 0.618(3) 0.11(5) Uiso d . P D 0.13(3) U 2
C C1XB 0.912(4) 0.029(5) 0.607(4) 0.08(3) Uiso d U P D 0.13(3) U 2
H H1X4 0.9538 0.0493 0.5983 0.116 Uiso calc U P R 0.13(3) U 2
H H1X5 0.9164 0.0166 0.6349 0.116 Uiso calc U P R 0.13(3) U 2
H H1X6 0.9027 -0.007 0.5906 0.116 Uiso calc U P R 0.13(3) U 2
C C2XB 0.836(5) 0.081(5) 0.5514(12) 0.06(3) Uiso d U P D 0.13(3) U 2
H H2X4 0.8727 0.1053 0.5393 0.096 Uiso calc U P R 0.13(3) U 2
H H2X5 0.8388 0.038 0.5416 0.096 Uiso calc U P R 0.13(3) U 2
H H2X6 0.7925 0.0987 0.5443 0.096 Uiso calc U P R 0.13(3) U 2
S S1YA 0.9521(3) 0.6802(3) 0.59658(15) 0.068(2) Uani d U P D 0.807(18) V 1
O O1YA 0.8824(7) 0.6648(8) 0.6095(4) 0.080(5) Uani d U P D 0.807(18) V 1
C C1YA 0.9983(13) 0.6190(13) 0.6114(5) 0.073(7) Uani d . P D 0.807(18) V 1
H H1Y1 0.9996 0.6177 0.6405 0.11 Uiso calc U P R 0.807(18) V 1
H H1Y2 1.0445 0.6229 0.6011 0.11 Uiso calc U P R 0.807(18) V 1
H H1Y3 0.9778 0.5808 0.6013 0.11 Uiso calc U P R 0.807(18) V 1
C C2YA 0.9553(12) 0.6639(12) 0.5453(6) 0.080(6) Uani d U P D 0.807(18) V 1
H H2Y1 0.9613 0.6193 0.5414 0.12 Uiso calc U P R 0.807(18) V 1
H H2Y2 0.9933 0.6862 0.5333 0.12 Uiso calc U P R 0.807(18) V 1
H H2Y3 0.9129 0.6772 0.5328 0.12 Uiso calc U P R 0.807(18) V 1
S S1YB 0.949(3) 0.632(3) 0.5744(19) 0.19(3) Uiso d U P D 0.193(18) V 2
O O1YB 0.913(7) 0.689(5) 0.585(5) 0.26(9) Uiso d . P D 0.193(18) V 2
C C1YB 1.006(7) 0.621(12) 0.611(3) 0.18(4) Uiso d U P D 0.193(18) V 2
H H1Y4 1.0324 0.5834 0.6053 0.269 Uiso calc U P R 0.193(18) V 2
H H1Y5 1.0373 0.6568 0.6113 0.269 Uiso calc U P R 0.193(18) V 2
H H1Y6 0.9834 0.6175 0.6361 0.269 Uiso calc U P R 0.193(18) V 2
C C2YB 1.008(5) 0.648(5) 0.537(2) 0.083(10) Uiso d U P D 0.193(18) V 2
H H2Y4 0.9994 0.62 0.514 0.124 Uiso calc U P R 0.193(18) V 2
H H2Y5 1.0536 0.641 0.5466 0.124 Uiso calc U P R 0.193(18) V 2
H H2Y6 1.0027 0.6908 0.528 0.124 Uiso calc U P R 0.193(18) V 2
O O1V 0.1720(11) 0.6314(10) 0.5770(6) 0.085(6) Uiso d . P . 0.6 . .
O O2V 0.331(2) 0.4291(19) 0.6405(12) 0.081(11) Uiso d . P . 0.3 . .
O O3V 0.731(2) -0.0310(19) 0.6465(12) 0.083(11) Uiso d . P . 0.3 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1A C26A . 1.805(14) ?
S1A S2A . 2.029(5) ?
S2A C3A . 1.818(14) ?
C3A C4A . 1.524(18) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A N5A . 1.460(16) ?
C4A C33C . 1.526(18) ?
C4A C33A . 1.526(18) ?
C4A H4A . 1.0 ?
N5A C6A . 1.330(16) ?
N5A H5A . 0.88 ?
C6A O35A . 1.243(15) ?
C6A C7A . 1.519(19) ?
C7A N8A . 1.330(17) ?
C7A C27A . 1.36(2) ?
N8A C9A . 1.303(17) ?
C9A C29A . 1.38(2) ?
C9A C10A . 1.50(2) ?
C10A O36A . 1.200(15) ?
C10A N11A . 1.331(18) ?
N11A C12A . 1.465(17) ?
N11A H11A . 0.88 ?
C12A C13A . 1.50(2) ?
C12A C37A . 1.54(2) ?
C12A H12A . 1.0 ?
C13A S14A . 1.828(14) ?
C13A H13A . 0.99 ?
C13A H13B . 0.99 ?
S14A S15A . 2.039(5) ?
S15A C16A . 1.817(14) ?
C16A C17A . 1.521(19) ?
C16A H16A . 0.99 ?
C16A H16B . 0.99 ?
C17A N18A . 1.472(17) ?
C17A C39A . 1.49(2) ?
C17A H17A . 1.0 ?
N18A C19A . 1.309(18) ?
N18A H18A . 0.88 ?
C19A O41A . 1.231(18) ?
C19A C20C . 1.47(4) ?
C19A C20A . 1.52(3) ?
N21A C20A . 1.31(2) ?
N21A C22A . 1.37(2) ?
C22A C32A . 1.39(3) ?
C22A C23A . 1.45(3) ?
C32A C31A . 1.43(3) ?
C32A H32A . 0.95 ?
C31A C30A . 1.36(3) ?
C31A H31A . 0.95 ?
C30A C20A . 1.41(2) ?
C30A H30A . 0.95 ?
N21C C20C . 1.33(3) ?
N21C C22C . 1.37(3) ?
C22C C32C . 1.38(4) ?
C22C C23A . 1.57(6) ?
C32C C31C . 1.44(4) ?
C32C H32C . 0.95 ?
C31C C30C . 1.36(4) ?
C31C H31C . 0.95 ?
C30C C20C . 1.43(3) ?
C30C H30C . 0.95 ?
C23A O42A . 1.21(2) ?
C23A N24A . 1.372(19) ?
N24A C25A . 1.428(18) ?
N24A H24A . 0.88 ?
C25A C43A . 1.51(2) ?
C25A C26A . 1.52(2) ?
C25A H25A . 1.0 ?
C26A H26A . 0.99 ?
C26A H26B . 0.99 ?
C27A C28A . 1.38(2) ?
C27A H27A . 0.95 ?
C28A C29A . 1.42(2) ?
C28A H28A . 0.95 ?
C29A H29A . 0.95 ?
O34A C33C . 1.240(17) ?
O34A C33A . 1.240(17) ?
C37A O38A . 1.263(18) ?
C37A N53C . 1.31(2) ?
C37A N53A . 1.31(2) ?
C39A O40A . 1.266(17) ?
C39A N61C . 1.32(2) ?
C39A N61A . 1.32(2) ?
C43A O44A . 1.24(2) ?
C43A N69A . 1.35(2) ?
C33A N45A . 1.37(2) ?
N45A C46A . 1.54(3) ?
N45A H45A . 0.88 ?
C46A C47A . 1.55(3) ?
C46A H46A . 0.99 ?
C46A H46B . 0.99 ?
C47A C52A . 1.37(3) ?
C47A C48A . 1.43(3) ?
C48A C49A . 1.34(4) ?
C48A H48A . 0.95 ?
C49A C50A . 1.33(5) ?
C49A H49A . 0.95 ?
C50A C51A . 1.37(4) ?
C50A H50A . 0.95 ?
C51A C52A . 1.42(3) ?
C51A H51A . 0.95 ?
C52A H52A . 0.95 ?
C33C N45C . 1.37(3) ?
N45C C46C . 1.55(3) ?
N45C H45C . 0.88 ?
C46C C47C . 1.58(2) ?
C46C H46C . 0.99 ?
C46C H46D . 0.99 ?
C47C C52C . 1.38(3) ?
C47C C48C . 1.39(3) ?
C48C C49C . 1.34(4) ?
C48C H48C . 0.95 ?
C49C C50C . 1.33(5) ?
C49C H49C . 0.95 ?
C50C C51C . 1.38(5) ?
C50C H50C . 0.95 ?
C51C C52C . 1.42(4) ?
C51C H51C . 0.95 ?
C52C H52C . 0.95 ?
N53A C54A . 1.41(2) ?
N53A H53A . 0.88 ?
C54A C55A . 1.55(3) ?
C54A H54A . 0.99 ?
C54A H54B . 0.99 ?
C55A C56A . 1.37(2) ?
C55A C60A . 1.43(2) ?
C56A C57A . 1.42(2) ?
C56A H56A . 0.95 ?
C57A C58A . 1.39(2) ?
C57A H57A . 0.95 ?
C58A C59A . 1.40(2) ?
C58A H58A . 0.95 ?
C59A C60A . 1.38(2) ?
C59A H59A . 0.95 ?
C60A H60A . 0.95 ?
N53C C54C . 1.42(3) ?
C54C C55C . 1.56(4) ?
C54C H54C . 0.99 ?
C54C H54D . 0.99 ?
C55C C56C . 1.37(3) ?
C55C C60C . 1.44(3) ?
C56C C57C . 1.41(3) ?
C56C H56C . 0.95 ?
C57C C58C . 1.40(3) ?
C57C H57C . 0.95 ?
C58C C59C . 1.40(4) ?
C58C H58C . 0.95 ?
C59C C60C . 1.38(3) ?
C59C H59C . 0.95 ?
C60C H60C . 0.95 ?
N61A C62A . 1.47(2) ?
N61A H61A . 0.88 ?
C62A C63A . 1.55(3) ?
C62A H62A . 0.99 ?
C62A H62B . 0.99 ?
C63A C68A . 1.37(2) ?
C63A C64A . 1.398(19) ?
C64A C65A . 1.39(2) ?
C64A H64A . 0.95 ?
C65A C66A . 1.37(2) ?
C65A H65A . 0.95 ?
C66A C67A . 1.38(2) ?
C66A H66A . 0.95 ?
C67A C68A . 1.41(2) ?
C67A H67A . 0.95 ?
C68A H68A . 0.95 ?
N61C C62C . 1.47(3) ?
C62C C63C . 1.55(3) ?
C62C H62C . 0.99 ?
C62C H62D . 0.99 ?
C63C C68C . 1.37(3) ?
C63C C64C . 1.39(3) ?
C64C C65C . 1.39(4) ?
C64C H64C . 0.95 ?
C65C C66C . 1.36(4) ?
C65C H65C . 0.95 ?
C66C C67C . 1.39(3) ?
C66C H66C . 0.95 ?
C67C C68C . 1.42(3) ?
C67C H67C . 0.95 ?
C68C H68C . 0.95 ?
N69A C70A . 1.50(2) ?
N69A H69A . 0.88 ?
C70A C71A . 1.51(2) ?
C70A H70A . 0.99 ?
C70A H70B . 0.99 ?
C71A C76A . 1.37(2) ?
C71A C72A . 1.39(2) ?
C72A C73A . 1.34(2) ?
C72A H72A . 0.95 ?
C73A C74A . 1.39(2) ?
C73A H73A . 0.95 ?
C74A C75A . 1.36(3) ?
C74A H74A . 0.95 ?
C75A C76A . 1.38(2) ?
C75A H75A . 0.95 ?
C76A H76A . 0.95 ?
S1B C26B . 1.814(13) ?
S1B S2B . 2.031(7) ?
S2B C3B . 1.800(17) ?
C3B C4B . 1.51(2) ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C4B N5B . 1.456(18) ?
C4B C33B . 1.55(2) ?
C4B H4B . 1.0 ?
N5B C6B . 1.330(19) ?
N5B H5B . 0.88 ?
C6B O35B . 1.239(17) ?
C6B C7B . 1.53(2) ?
C6B C7D . 1.54(5) ?
C7B N8B . 1.32(2) ?
C7B C27B . 1.44(3) ?
N8B C9B . 1.33(2) ?
C9B C29B . 1.35(3) ?
C9B C10B . 1.50(3) ?
C29B C28B . 1.41(3) ?
C29B H29B . 0.95 ?
C28B C27B . 1.34(3) ?
C28B H28B . 0.95 ?
C27B H27B . 0.95 ?
C7D N8D . 1.31(3) ?
C7D C27D . 1.44(4) ?
N8D C9D . 1.33(3) ?
C9D C29D . 1.35(4) ?
C9D C10B . 1.46(4) ?
C29D C28D . 1.41(4) ?
C29D H29D . 0.95 ?
C28D C27D . 1.34(4) ?
C28D H28D . 0.95 ?
C27D H27D . 0.95 ?
C10B O36B . 1.252(17) ?
C10B N11B . 1.315(18) ?
N11B C12B . 1.453(17) ?
N11B H11B . 0.88 ?
C12B C13D . 1.48(2) ?
C12B C13B . 1.48(2) ?
C12B C37B . 1.54(2) ?
C12B H12B . 1.0 ?
C20B C19D . 1.20(6) ?
C20B C30B . 1.34(2) ?
C20B N21B . 1.370(18) ?
C20B C19B . 1.64(3) ?
N21B C22B . 1.322(18) ?
C22B C32B . 1.40(2) ?
C22B C23B . 1.48(2) ?
C23B O42B . 1.262(16) ?
C23B N24B . 1.302(17) ?
N24B C25B . 1.470(17) ?
N24B H24B . 0.88 ?
C25B C26B . 1.525(19) ?
C25B C43B . 1.533(18) ?
C25B H25B . 1.0 ?
C26B H26C . 0.99 ?
C26B H26D . 0.99 ?
C30B C31B . 1.32(3) ?
C30B H30B . 0.95 ?
C31B C32B . 1.41(3) ?
C31B H31B . 0.95 ?
C32B H32B . 0.95 ?
C33B O34B . 1.226(17) ?
C33B N45B . 1.335(18) ?
C37B O38B . 1.205(17) ?
C37B N53B . 1.374(18) ?
C43B O44B . 1.211(17) ?
C43B N69B . 1.346(18) ?
N45B C46B . 1.46(2) ?
N45B H45B . 0.88 ?
C46B C47B . 1.52(2) ?
C46B H46E . 0.99 ?
C46B H46F . 0.99 ?
C47B C48B . 1.32(2) ?
C47B C52B . 1.39(2) ?
C48B C49B . 1.42(3) ?
C48B H48B . 0.95 ?
C49B C50B . 1.37(3) ?
C49B H49B . 0.95 ?
C50B C51B . 1.34(3) ?
C50B H50B . 0.95 ?
C51B C52B . 1.41(3) ?
C51B H51B . 0.95 ?
C52B H52B . 0.95 ?
N53B C54B . 1.47(2) ?
N53B H53B . 0.88 ?
C54B C55D . 1.48(2) ?
C54B C55B . 1.48(2) ?
C54B H54E . 0.99 ?
C54B H54F . 0.99 ?
C55B C56B . 1.34(3) ?
C55B C60B . 1.40(3) ?
C56B C57B . 1.40(3) ?
C56B H56B . 0.95 ?
C57B C58B . 1.47(5) ?
C57B H57B . 0.95 ?
C58B C59B . 1.29(5) ?
C58B H58B . 0.95 ?
C59B C60B . 1.28(4) ?
C59B H59B . 0.95 ?
C60B H60B . 0.95 ?
C55D C56D . 1.34(4) ?
C55D C60D . 1.40(4) ?
C56D C57D . 1.40(4) ?
C56D H56D . 0.95 ?
C57D C58D . 1.47(5) ?
C57D H57D . 0.95 ?
C58D C59D . 1.30(5) ?
C58D H58D . 0.95 ?
C59D C60D . 1.28(4) ?
C59D H59D . 0.95 ?
C60D H60D . 0.95 ?
C13B S14B . 1.818(16) ?
C13B H13C . 0.99 ?
C13B H13D . 0.99 ?
S14B S15B . 2.055(9) ?
S15B C16B . 1.80(3) ?
C16B C17B . 1.51(3) ?
C16B H16C . 0.99 ?
C16B H16D . 0.99 ?
O41B C19B . 1.18(2) ?
C19B N18B . 1.31(3) ?
N18B C17B . 1.45(2) ?
N18B H18B . 0.88 ?
C17B C39B . 1.58(4) ?
C17B H17B . 1.0 ?
O40B C39B . 1.22(2) ?
C39B N61B . 1.36(3) ?
N61B C62B . 1.36(3) ?
N61B H61B . 0.88 ?
C62B C63B . 1.48(2) ?
C62B H62E . 0.99 ?
C62B H62F . 0.99 ?
C63B C68B . 1.378(18) ?
C63B C64B . 1.394(18) ?
C64B C65B . 1.40(2) ?
C64B H64B . 0.95 ?
C65B C66B . 1.39(2) ?
C65B H65B . 0.95 ?
C66B C67B . 1.38(2) ?
C66B H66B . 0.95 ?
C67B C68B . 1.375(19) ?
C67B H67B . 0.95 ?
C68B H68B . 0.95 ?
C13D S14D . 1.85(2) ?
C13D H13E . 0.99 ?
C13D H13F . 0.99 ?
S14D S15D . 2.03(2) ?
S15D C16D . 1.80(4) ?
C16D C17D . 1.50(4) ?
C16D H16E . 0.99 ?
C16D H16F . 0.99 ?
O41D C19D . 1.20(3) ?
C19D N18D . 1.32(4) ?
N18D C17D . 1.44(3) ?
N18D H18D . 0.88 ?
C17D C39D . 1.58(4) ?
C17D H17D . 1.0 ?
O40D C39D . 1.23(3) ?
C39D N61D . 1.38(4) ?
N61D C62D . 1.37(4) ?
N61D H61D . 0.88 ?
C62D C63D . 1.49(3) ?
C62D H62G . 0.99 ?
C62D H62H . 0.99 ?
C63D C68D . 1.38(3) ?
C63D C64D . 1.39(3) ?
C64D C65D . 1.40(3) ?
C64D H64D . 0.95 ?
C65D C66D . 1.39(3) ?
C65D H65D . 0.95 ?
C66D C67D . 1.37(3) ?
C66D H66D . 0.95 ?
C67D C68D . 1.37(3) ?
C67D H67D . 0.95 ?
C68D H68D . 0.95 ?
N69B C70D . 1.461(18) ?
N69B C70B . 1.461(18) ?
N69B H69B . 0.88 ?
C70B C71B . 1.51(2) ?
C70B H70C . 0.99 ?
C70B H70D . 0.99 ?
C71B C72B . 1.36(3) ?
C71B C76B . 1.38(4) ?
C72B C73B . 1.37(3) ?
C72B H72B . 0.95 ?
C73B C74B . 1.40(5) ?
C73B H73B . 0.95 ?
C74B C75B . 1.49(4) ?
C74B H74B . 0.95 ?
C75B C76B . 1.47(4) ?
C75B H75B . 0.95 ?
C76B H76B . 0.95 ?
C70D C71D . 1.52(3) ?
C70D H70G . 0.99 ?
C70D H70H . 0.99 ?
C71D C72D . 1.37(4) ?
C71D C76D . 1.37(4) ?
C72D C73D . 1.37(4) ?
C72D H72D . 0.95 ?
C73D C74D . 1.40(5) ?
C73D H73D . 0.95 ?
C74D C75D . 1.49(5) ?
C74D H74D . 0.95 ?
C75D C76D . 1.47(4) ?
C75D H75D . 0.95 ?
C76D H76D . 0.95 ?
S1P O1P . 1.525(12) ?
S1P C1P . 1.74(2) ?
S1P C2P . 1.81(2) ?
C1P H1P1 . 0.98 ?
C1P H1P2 . 0.98 ?
C1P H1P3 . 0.98 ?
C2P H2P1 . 0.98 ?
C2P H2P2 . 0.98 ?
C2P H2P3 . 0.98 ?
S1QA O1QA . 1.493(14) ?
S1QA C2QA . 1.72(2) ?
S1QA C1QA . 1.732(19) ?
C1QA H1Q1 . 0.98 ?
C1QA H1Q2 . 0.98 ?
C1QA H1Q3 . 0.98 ?
C2QA H2Q1 . 0.98 ?
C2QA H2Q2 . 0.98 ?
C2QA H2Q3 . 0.98 ?
S1QB O1QB . 1.42(3) ?
S1QB C2QB . 1.59(3) ?
S1QB C1QB . 1.62(3) ?
C1QB H1Q4 . 0.98 ?
C1QB H1Q5 . 0.98 ?
C1QB H1Q6 . 0.98 ?
C2QB H2Q4 . 0.98 ?
C2QB H2Q5 . 0.98 ?
C2QB H2Q6 . 0.98 ?
S1RA O1RA . 1.538(15) ?
S1RA C2RA . 1.78(3) ?
S1RA C1RA . 1.83(2) ?
C1RA H1R1 . 0.98 ?
C1RA H1R2 . 0.98 ?
C1RA H1R3 . 0.98 ?
C2RA H2R1 . 0.98 ?
C2RA H2R2 . 0.98 ?
C2RA H2R3 . 0.98 ?
S1RB O1RB . 1.48(2) ?
S1RB C1RB . 1.76(3) ?
S1RB C2RB . 1.78(3) ?
C1RB H1R4 . 0.98 ?
C1RB H1R5 . 0.98 ?
C1RB H1R6 . 0.98 ?
C2RB H2R4 . 0.98 ?
C2RB H2R5 . 0.98 ?
C2RB H2R6 . 0.98 ?
S1SA O1SA . 1.39(3) ?
S1SA C2SA . 1.57(3) ?
S1SA C1SA . 1.66(3) ?
C1SA H1S1 . 0.98 ?
C1SA H1S2 . 0.98 ?
C1SA H1S3 . 0.98 ?
C2SA H2S1 . 0.98 ?
C2SA H2S2 . 0.98 ?
C2SA H2S3 . 0.98 ?
S1SB O1SB . 1.50(3) ?
S1SB C2SB . 1.75(4) ?
S1SB C1SB . 1.80(3) ?
C1SB H1S4 . 0.98 ?
C1SB H1S5 . 0.98 ?
C1SB H1S6 . 0.98 ?
C2SB H2S4 . 0.98 ?
C2SB H2S5 . 0.98 ?
C2SB H2S6 . 0.98 ?
S1TA O1TA . 1.59(3) ?
S1TA C1TA . 1.76(3) ?
S1TA C2TA . 1.81(3) ?
C1TA H1T1 . 0.98 ?
C1TA H1T2 . 0.98 ?
C1TA H1T3 . 0.98 ?
C2TA H2T1 . 0.98 ?
C2TA H2T2 . 0.98 ?
C2TA H2T3 . 0.98 ?
S1TB O1TB . 1.59(3) ?
S1TB C1TB . 1.77(4) ?
S1TB C2TB . 1.83(4) ?
C1TB H1T4 . 0.98 ?
C1TB H1T5 . 0.98 ?
C1TB H1T6 . 0.98 ?
C2TB H2T4 . 0.98 ?
C2TB H2T5 . 0.98 ?
C2TB H2T6 . 0.98 ?
S1UA O1UA . 1.53(3) ?
S1UA C2UA . 1.76(3) ?
S1UA C1UA . 1.82(3) ?
C1UA H1U1 . 0.98 ?
C1UA H1U2 . 0.98 ?
C1UA H1U3 . 0.98 ?
C2UA H2U1 . 0.98 ?
C2UA H2U2 . 0.98 ?
C2UA H2U3 . 0.98 ?
S1UB O1UB . 1.53(5) ?
S1UB C2UB . 1.76(3) ?
S1UB C1UB . 1.80(3) ?
C1UB H1U4 . 0.98 ?
C1UB H1U5 . 0.98 ?
C1UB H1U6 . 0.98 ?
C2UB H2U4 . 0.98 ?
C2UB H2U5 . 0.98 ?
C2UB H2U6 . 0.98 ?
S1WA O1WA . 1.55(3) ?
S1WA C2WA . 1.58(2) ?
S1WA C1WA . 1.78(2) ?
C1WA H1W1 . 0.98 ?
C1WA H1W2 . 0.98 ?
C1WA H1W3 . 0.98 ?
C2WA H2W1 . 0.98 ?
C2WA H2W2 . 0.98 ?
C2WA H2W3 . 0.98 ?
S1WB C2WB . 1.51(3) ?
S1WB O1WB . 1.56(3) ?
S1WB C1WB . 1.78(3) ?
C1WB H1W4 . 0.98 ?
C1WB H1W5 . 0.98 ?
C1WB H1W6 . 0.98 ?
C2WB H2W4 . 0.98 ?
C2WB H2W5 . 0.98 ?
C2WB H2W6 . 0.98 ?
S1XA O1XA . 1.59(3) ?
S1XA C1XA . 1.72(3) ?
S1XA C2XA . 1.75(3) ?
C1XA H1X1 . 0.98 ?
C1XA H1X2 . 0.98 ?
C1XA H1X3 . 0.98 ?
C2XA H2X1 . 0.98 ?
C2XA H2X2 . 0.98 ?
C2XA H2X3 . 0.98 ?
S1XB O1XB . 1.59(4) ?
S1XB C1XB . 1.72(4) ?
S1XB C2XB . 1.74(4) ?
C1XB H1X4 . 0.98 ?
C1XB H1X5 . 0.98 ?
C1XB H1X6 . 0.98 ?
C2XB H2X4 . 0.98 ?
C2XB H2X5 . 0.98 ?
C2XB H2X6 . 0.98 ?
S1YA O1YA . 1.483(14) ?
S1YA C1YA . 1.68(3) ?
S1YA C2YA . 1.77(2) ?
C1YA H1Y1 . 0.98 ?
C1YA H1Y2 . 0.98 ?
C1YA H1Y3 . 0.98 ?
C2YA H2Y1 . 0.98 ?
C2YA H2Y2 . 0.98 ?
C2YA H2Y3 . 0.98 ?
S1YB O1YB . 1.48(3) ?
S1YB C1YB . 1.68(4) ?
S1YB C2YB . 1.76(4) ?
C1YB H1Y4 . 0.98 ?
C1YB H1Y5 . 0.98 ?
C1YB H1Y6 . 0.98 ?
C2YB H2Y4 . 0.98 ?
C2YB H2Y5 . 0.98 ?
C2YB H2Y6 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C26A S1A S2A . . 104.2(6) ?
C3A S2A S1A . . 102.9(5) ?
C4A C3A S2A . . 114.1(9) ?
C4A C3A H3A1 . . 108.7 ?
S2A C3A H3A1 . . 108.7 ?
C4A C3A H3A2 . . 108.7 ?
S2A C3A H3A2 . . 108.7 ?
H3A1 C3A H3A2 . . 107.6 ?
N5A C4A C3A . . 109.8(10) ?
N5A C4A C33C . . 110.3(11) ?
C3A C4A C33C . . 106.7(10) ?
N5A C4A C33A . . 110.3(11) ?
C3A C4A C33A . . 106.7(10) ?
N5A C4A H4A . . 110.0 ?
C3A C4A H4A . . 110.0 ?
C33A C4A H4A . . 110.0 ?
C6A N5A C4A . . 120.2(11) ?
C6A N5A H5A . . 119.9 ?
C4A N5A H5A . . 119.9 ?
O35A C6A N5A . . 123.3(12) ?
O35A C6A C7A . . 120.3(12) ?
N5A C6A C7A . . 116.3(11) ?
N8A C7A C27A . . 123.3(13) ?
N8A C7A C6A . . 117.5(11) ?
C27A C7A C6A . . 119.2(13) ?
C9A N8A C7A . . 118.8(12) ?
N8A C9A C29A . . 122.8(14) ?
N8A C9A C10A . . 118.1(13) ?
C29A C9A C10A . . 119.1(13) ?
O36A C10A N11A . . 123.4(14) ?
O36A C10A C9A . . 121.5(13) ?
N11A C10A C9A . . 114.9(11) ?
C10A N11A C12A . . 121.9(11) ?
C10A N11A H11A . . 119.0 ?
C12A N11A H11A . . 119.0 ?
N11A C12A C13A . . 113.9(11) ?
N11A C12A C37A . . 109.8(11) ?
C13A C12A C37A . . 111.4(12) ?
N11A C12A H12A . . 107.1 ?
C13A C12A H12A . . 107.1 ?
C37A C12A H12A . . 107.1 ?
C12A C13A S14A . . 112.9(10) ?
C12A C13A H13A . . 109.0 ?
S14A C13A H13A . . 109.0 ?
C12A C13A H13B . . 109.0 ?
S14A C13A H13B . . 109.0 ?
H13A C13A H13B . . 107.8 ?
C13A S14A S15A . . 103.5(6) ?
C16A S15A S14A . . 102.8(5) ?
C17A C16A S15A . . 115.3(10) ?
C17A C16A H16A . . 108.4 ?
S15A C16A H16A . . 108.4 ?
C17A C16A H16B . . 108.4 ?
S15A C16A H16B . . 108.4 ?
H16A C16A H16B . . 107.5 ?
N18A C17A C39A . . 111.4(12) ?
N18A C17A C16A . . 111.2(11) ?
C39A C17A C16A . . 113.8(12) ?
N18A C17A H17A . . 106.6 ?
C39A C17A H17A . . 106.6 ?
C16A C17A H17A . . 106.6 ?
C19A N18A C17A . . 120.7(12) ?
C19A N18A H18A . . 119.6 ?
C17A N18A H18A . . 119.6 ?
O41A C19A N18A . . 123.2(15) ?
O41A C19A C20C . . 122.4(17) ?
N18A C19A C20C . . 114.2(18) ?
O41A C19A C20A . . 120.7(14) ?
N18A C19A C20A . . 115.5(14) ?
C20A N21A C22A . . 117.4(15) ?
N21A C22A C32A . . 124.5(18) ?
N21A C22A C23A . . 118.2(16) ?
C32A C22A C23A . . 117.(2) ?
C22A C32A C31A . . 116.(2) ?
C22A C32A H32A . . 122.1 ?
C31A C32A H32A . . 122.1 ?
C30A C31A C32A . . 119.(2) ?
C30A C31A H31A . . 120.3 ?
C32A C31A H31A . . 120.3 ?
C31A C30A C20A . . 120.(2) ?
C31A C30A H30A . . 120.1 ?
C20A C30A H30A . . 120.1 ?
N21A C20A C30A . . 122.5(17) ?
N21A C20A C19A . . 116.0(16) ?
C30A C20A C19A . . 121.3(16) ?
C20C N21C C22C . . 115.(3) ?
N21C C22C C32C . . 123.(3) ?
N21C C22C C23A . . 111.(4) ?
C32C C22C C23A . . 123.(4) ?
C22C C32C C31C . . 119.(3) ?
C22C C32C H32C . . 120.6 ?
C31C C32C H32C . . 120.6 ?
C30C C31C C32C . . 120.(3) ?
C30C C31C H31C . . 120.2 ?
C32C C31C H31C . . 120.2 ?
C31C C30C C20C . . 116.(3) ?
C31C C30C H30C . . 122.1 ?
C20C C30C H30C . . 122.1 ?
N21C C20C C30C . . 126.(3) ?
N21C C20C C19A . . 118.(3) ?
C30C C20C C19A . . 115.(2) ?
O42A C23A N24A . . 122.0(17) ?
O42A C23A C22A . . 121.7(16) ?
N24A C23A C22A . . 116.3(17) ?
O42A C23A C22C . . 123.3(19) ?
N24A C23A C22C . . 113.(3) ?
C23A N24A C25A . . 120.3(13) ?
C23A N24A H24A . . 119.8 ?
C25A N24A H24A . . 119.8 ?
N24A C25A C43A . . 111.9(12) ?
N24A C25A C26A . . 113.1(11) ?
C43A C25A C26A . . 110.8(13) ?
N24A C25A H25A . . 106.9 ?
C43A C25A H25A . . 106.9 ?
C26A C25A H25A . . 106.9 ?
C25A C26A S1A . . 115.1(11) ?
C25A C26A H26A . . 108.5 ?
S1A C26A H26A . . 108.5 ?
C25A C26A H26B . . 108.5 ?
S1A C26A H26B . . 108.5 ?
H26A C26A H26B . . 107.5 ?
C7A C27A C28A . . 119.8(14) ?
C7A C27A H27A . . 120.1 ?
C28A C27A H27A . . 120.1 ?
C27A C28A C29A . . 116.8(13) ?
C27A C28A H28A . . 121.6 ?
C29A C28A H28A . . 121.6 ?
C9A C29A C28A . . 118.5(13) ?
C9A C29A H29A . . 120.7 ?
C28A C29A H29A . . 120.7 ?
O38A C37A N53C . . 124.1(14) ?
O38A C37A N53A . . 124.1(14) ?
O38A C37A C12A . . 117.7(15) ?
N53C C37A C12A . . 118.0(12) ?
N53A C37A C12A . . 118.0(12) ?
O40A C39A N61C . . 121.9(14) ?
O40A C39A N61A . . 121.9(14) ?
O40A C39A C17A . . 122.4(14) ?
N61C C39A C17A . . 115.6(13) ?
N61A C39A C17A . . 115.6(13) ?
O44A C43A N69A . . 123.4(14) ?
O44A C43A C25A . . 120.8(16) ?
N69A C43A C25A . . 115.6(15) ?
O34A C33A N45A . . 123.2(15) ?
O34A C33A C4A . . 123.7(13) ?
N45A C33A C4A . . 112.0(16) ?
C33A N45A C46A . . 112.(2) ?
C33A N45A H45A . . 123.9 ?
C46A N45A H45A . . 123.9 ?
N45A C46A C47A . . 107.(2) ?
N45A C46A H46A . . 110.2 ?
C47A C46A H46A . . 110.2 ?
N45A C46A H46B . . 110.2 ?
C47A C46A H46B . . 110.2 ?
H46A C46A H46B . . 108.5 ?
C52A C47A C48A . . 112.(2) ?
C52A C47A C46A . . 130.(2) ?
C48A C47A C46A . . 116.(2) ?
C49A C48A C47A . . 124.(3) ?
C49A C48A H48A . . 118.1 ?
C47A C48A H48A . . 118.1 ?
C50A C49A C48A . . 120.(3) ?
C50A C49A H49A . . 119.9 ?
C48A C49A H49A . . 119.9 ?
C49A C50A C51A . . 121.(3) ?
C49A C50A H50A . . 119.3 ?
C51A C50A H50A . . 119.3 ?
C50A C51A C52A . . 117.(3) ?
C50A C51A H51A . . 121.5 ?
C52A C51A H51A . . 121.5 ?
C47A C52A C51A . . 124.(3) ?
C47A C52A H52A . . 118.2 ?
C51A C52A H52A . . 118.2 ?
O34A C33C N45C . . 121.(2) ?
O34A C33C C4A . . 123.7(13) ?
N45C C33C C4A . . 115.(2) ?
C33C N45C C46C . . 115.(2) ?
C33C N45C H45C . . 122.5 ?
C46C N45C H45C . . 122.5 ?
N45C C46C C47C . . 103.5(17) ?
N45C C46C H46C . . 111.1 ?
C47C C46C H46C . . 111.1 ?
N45C C46C H46D . . 111.1 ?
C47C C46C H46D . . 111.1 ?
H46C C46C H46D . . 109.0 ?
C52C C47C C48C . . 118.(2) ?
C52C C47C C46C . . 118.(2) ?
C48C C47C C46C . . 119.(2) ?
C49C C48C C47C . . 118.(3) ?
C49C C48C H48C . . 121.0 ?
C47C C48C H48C . . 121.0 ?
C50C C49C C48C . . 121.(3) ?
C50C C49C H49C . . 119.7 ?
C48C C49C H49C . . 119.7 ?
C49C C50C C51C . . 126.(3) ?
C49C C50C H50C . . 117.0 ?
C51C C50C H50C . . 117.0 ?
C50C C51C C52C . . 112.(3) ?
C50C C51C H51C . . 124.1 ?
C52C C51C H51C . . 124.1 ?
C47C C52C C51C . . 121.(3) ?
C47C C52C H52C . . 119.5 ?
C51C C52C H52C . . 119.5 ?
C37A N53A C54A . . 119.(2) ?
C37A N53A H53A . . 120.6 ?
C54A N53A H53A . . 120.6 ?
N53A C54A C55A . . 114.(2) ?
N53A C54A H54A . . 108.7 ?
C55A C54A H54A . . 108.7 ?
N53A C54A H54B . . 108.7 ?
C55A C54A H54B . . 108.7 ?
H54A C54A H54B . . 107.6 ?
C56A C55A C60A . . 119.0(14) ?
C56A C55A C54A . . 121.3(19) ?
C60A C55A C54A . . 119.(2) ?
C55A C56A C57A . . 120.8(16) ?
C55A C56A H56A . . 119.6 ?
C57A C56A H56A . . 119.6 ?
C58A C57A C56A . . 118.5(16) ?
C58A C57A H57A . . 120.8 ?
C56A C57A H57A . . 120.8 ?
C57A C58A C59A . . 120.6(15) ?
C57A C58A H58A . . 119.7 ?
C59A C58A H58A . . 119.7 ?
C60A C59A C58A . . 119.8(15) ?
C60A C59A H59A . . 120.1 ?
C58A C59A H59A . . 120.1 ?
C59A C60A C55A . . 120.0(16) ?
C59A C60A H60A . . 120.0 ?
C55A C60A H60A . . 120.0 ?
C37A N53C C54C . . 132.(4) ?
N53C C54C C55C . . 116.(3) ?
N53C C54C H54C . . 108.4 ?
C55C C54C H54C . . 108.4 ?
N53C C54C H54D . . 108.4 ?
C55C C54C H54D . . 108.4 ?
H54C C54C H54D . . 107.4 ?
C56C C55C C60C . . 117.(3) ?
C56C C55C C54C . . 117.(4) ?
C60C C55C C54C . . 120.(3) ?
C55C C56C C57C . . 121.(3) ?
C55C C56C H56C . . 119.4 ?
C57C C56C H56C . . 119.4 ?
C58C C57C C56C . . 117.(3) ?
C58C C57C H57C . . 121.5 ?
C56C C57C H57C . . 121.5 ?
C59C C58C C57C . . 121.(3) ?
C59C C58C H58C . . 119.3 ?
C57C C58C H58C . . 119.3 ?
C60C C59C C58C . . 119.(3) ?
C60C C59C H59C . . 120.5 ?
C58C C59C H59C . . 120.5 ?
C59C C60C C55C . . 121.(3) ?
C59C C60C H60C . . 119.6 ?
C55C C60C H60C . . 119.6 ?
C39A N61A C62A . . 123.(3) ?
C39A N61A H61A . . 118.5 ?
C62A N61A H61A . . 118.5 ?
N61A C62A C63A . . 113.(2) ?
N61A C62A H62A . . 109.1 ?
C63A C62A H62A . . 109.1 ?
N61A C62A H62B . . 109.1 ?
C63A C62A H62B . . 109.1 ?
H62A C62A H62B . . 107.8 ?
C68A C63A C64A . . 118.9(13) ?
C68A C63A C62A . . 122.3(18) ?
C64A C63A C62A . . 118.7(18) ?
C65A C64A C63A . . 119.5(15) ?
C65A C64A H64A . . 120.2 ?
C63A C64A H64A . . 120.2 ?
C66A C65A C64A . . 121.2(14) ?
C66A C65A H65A . . 119.4 ?
C64A C65A H65A . . 119.4 ?
C65A C66A C67A . . 120.1(15) ?
C65A C66A H66A . . 119.9 ?
C67A C66A H66A . . 119.9 ?
C66A C67A C68A . . 118.5(15) ?
C66A C67A H67A . . 120.7 ?
C68A C67A H67A . . 120.7 ?
C63A C68A C67A . . 121.4(14) ?
C63A C68A H68A . . 119.3 ?
C67A C68A H68A . . 119.3 ?
C39A N61C C62C . . 122.(5) ?
N61C C62C C63C . . 109.(3) ?
N61C C62C H62C . . 109.8 ?
C63C C62C H62C . . 109.8 ?
N61C C62C H62D . . 109.8 ?
C63C C62C H62D . . 109.8 ?
H62C C62C H62D . . 108.2 ?
C68C C63C C64C . . 121.(3) ?
C68C C63C C62C . . 121.(3) ?
C64C C63C C62C . . 117.(3) ?
C63C C64C C65C . . 119.(4) ?
C63C C64C H64C . . 120.4 ?
C65C C64C H64C . . 120.4 ?
C66C C65C C64C . . 114.(4) ?
C66C C65C H65C . . 122.8 ?
C64C C65C H65C . . 122.8 ?
C65C C66C C67C . . 124.(4) ?
C65C C66C H66C . . 118.1 ?
C67C C66C H66C . . 118.1 ?
C66C C67C C68C . . 116.(3) ?
C66C C67C H67C . . 121.8 ?
C68C C67C H67C . . 121.8 ?
C63C C68C C67C . . 119.(4) ?
C63C C68C H68C . . 120.6 ?
C67C C68C H68C . . 120.6 ?
C43A N69A C70A . . 121.7(16) ?
C43A N69A H69A . . 119.1 ?
C70A N69A H69A . . 119.1 ?
N69A C70A C71A . . 111.4(14) ?
N69A C70A H70A . . 109.3 ?
C71A C70A H70A . . 109.3 ?
N69A C70A H70B . . 109.3 ?
C71A C70A H70B . . 109.3 ?
H70A C70A H70B . . 108.0 ?
C76A C71A C72A . . 117.4(16) ?
C76A C71A C70A . . 121.0(17) ?
C72A C71A C70A . . 120.5(17) ?
C73A C72A C71A . . 122.2(18) ?
C73A C72A H72A . . 118.9 ?
C71A C72A H72A . . 118.9 ?
C72A C73A C74A . . 121.2(16) ?
C72A C73A H73A . . 119.4 ?
C74A C73A H73A . . 119.4 ?
C75A C74A C73A . . 116.4(17) ?
C75A C74A H74A . . 121.8 ?
C73A C74A H74A . . 121.8 ?
C74A C75A C76A . . 123.(2) ?
C74A C75A H75A . . 118.5 ?
C76A C75A H75A . . 118.5 ?
C71A C76A C75A . . 119.4(19) ?
C71A C76A H76A . . 120.3 ?
C75A C76A H76A . . 120.3 ?
C26B S1B S2B . . 102.5(5) ?
C3B S2B S1B . . 103.7(5) ?
C4B C3B S2B . . 115.7(11) ?
C4B C3B H3B1 . . 108.3 ?
S2B C3B H3B1 . . 108.3 ?
C4B C3B H3B2 . . 108.3 ?
S2B C3B H3B2 . . 108.3 ?
H3B1 C3B H3B2 . . 107.4 ?
N5B C4B C3B . . 113.6(12) ?
N5B C4B C33B . . 111.6(12) ?
C3B C4B C33B . . 109.9(12) ?
N5B C4B H4B . . 107.1 ?
C3B C4B H4B . . 107.1 ?
C33B C4B H4B . . 107.1 ?
C6B N5B C4B . . 119.3(12) ?
C6B N5B H5B . . 120.3 ?
C4B N5B H5B . . 120.3 ?
O35B C6B N5B . . 124.8(13) ?
O35B C6B C7B . . 120.4(14) ?
N5B C6B C7B . . 114.9(13) ?
O35B C6B C7D . . 120.4(17) ?
N5B C6B C7D . . 114.2(17) ?
N8B C7B C27B . . 124.2(17) ?
N8B C7B C6B . . 117.2(14) ?
C27B C7B C6B . . 117.2(17) ?
C7B N8B C9B . . 117.2(15) ?
N8B C9B C29B . . 123.(2) ?
N8B C9B C10B . . 115.7(17) ?
C29B C9B C10B . . 121.5(17) ?
C9B C29B C28B . . 120.(2) ?
C9B C29B H29B . . 120.1 ?
C28B C29B H29B . . 120.1 ?
C27B C28B C29B . . 120.(2) ?
C27B C28B H28B . . 120.2 ?
C29B C28B H28B . . 120.2 ?
C28B C27B C7B . . 116.(2) ?
C28B C27B H27B . . 122.0 ?
C7B C27B H27B . . 122.0 ?
N8D C7D C27D . . 125.(3) ?
N8D C7D C6B . . 117.(3) ?
C27D C7D C6B . . 118.(2) ?
C7D N8D C9D . . 119.(3) ?
N8D C9D C29D . . 122.(3) ?
N8D C9D C10B . . 119.(3) ?
C29D C9D C10B . . 119.(2) ?
C9D C29D C28D . . 118.(3) ?
C9D C29D H29D . . 121.0 ?
C28D C29D H29D . . 121.0 ?
C27D C28D C29D . . 123.(3) ?
C27D C28D H28D . . 118.6 ?
C29D C28D H28D . . 118.6 ?
C28D C27D C7D . . 114.(3) ?
C28D C27D H27D . . 123.2 ?
C7D C27D H27D . . 123.2 ?
O36B C10B N11B . . 122.7(14) ?
O36B C10B C9D . . 121.4(18) ?
N11B C10B C9D . . 114.6(17) ?
O36B C10B C9B . . 120.4(14) ?
N11B C10B C9B . . 116.9(13) ?
C10B N11B C12B . . 122.0(12) ?
C10B N11B H11B . . 119.0 ?
C12B N11B H11B . . 119.0 ?
N11B C12B C13D . . 113.6(12) ?
N11B C12B C13B . . 113.6(12) ?
N11B C12B C37B . . 107.9(11) ?
C13D C12B C37B . . 111.1(12) ?
C13B C12B C37B . . 111.1(12) ?
N11B C12B H12B . . 108.0 ?
C13B C12B H12B . . 108.0 ?
C37B C12B H12B . . 108.0 ?
C19D C20B C30B . . 114.(3) ?
C19D C20B N21B . . 121.(3) ?
C30B C20B N21B . . 123.5(16) ?
C30B C20B C19B . . 125.0(16) ?
N21B C20B C19B . . 111.5(13) ?
C22B N21B C20B . . 116.0(12) ?
N21B C22B C32B . . 123.7(15) ?
N21B C22B C23B . . 116.4(12) ?
C32B C22B C23B . . 119.9(14) ?
O42B C23B N24B . . 122.5(13) ?
O42B C23B C22B . . 121.3(13) ?
N24B C23B C22B . . 116.1(12) ?
C23B N24B C25B . . 123.3(11) ?
C23B N24B H24B . . 118.3 ?
C25B N24B H24B . . 118.3 ?
N24B C25B C26B . . 109.1(10) ?
N24B C25B C43B . . 109.5(11) ?
C26B C25B C43B . . 111.5(11) ?
N24B C25B H25B . . 108.9 ?
C26B C25B H25B . . 108.9 ?
C43B C25B H25B . . 108.9 ?
C25B C26B S1B . . 114.6(10) ?
C25B C26B H26C . . 108.6 ?
S1B C26B H26C . . 108.6 ?
C25B C26B H26D . . 108.6 ?
S1B C26B H26D . . 108.6 ?
H26C C26B H26D . . 107.6 ?
C31B C30B C20B . . 120.4(18) ?
C31B C30B H30B . . 119.8 ?
C20B C30B H30B . . 119.8 ?
C30B C31B C32B . . 119.8(16) ?
C30B C31B H31B . . 120.1 ?
C32B C31B H31B . . 120.1 ?
C22B C32B C31B . . 116.5(16) ?
C22B C32B H32B . . 121.8 ?
C31B C32B H32B . . 121.8 ?
O34B C33B N45B . . 123.8(14) ?
O34B C33B C4B . . 120.3(13) ?
N45B C33B C4B . . 115.8(13) ?
O38B C37B N53B . . 123.9(14) ?
O38B C37B C12B . . 123.6(12) ?
N53B C37B C12B . . 112.6(13) ?
O44B C43B N69B . . 123.5(13) ?
O44B C43B C25B . . 124.4(13) ?
N69B C43B C25B . . 112.1(13) ?
C33B N45B C46B . . 123.8(13) ?
C33B N45B H45B . . 118.1 ?
C46B N45B H45B . . 118.1 ?
N45B C46B C47B . . 110.9(13) ?
N45B C46B H46E . . 109.5 ?
C47B C46B H46E . . 109.5 ?
N45B C46B H46F . . 109.5 ?
C47B C46B H46F . . 109.5 ?
H46E C46B H46F . . 108.1 ?
C48B C47B C52B . . 116.7(17) ?
C48B C47B C46B . . 122.3(17) ?
C52B C47B C46B . . 120.9(16) ?
C47B C48B C49B . . 125.(2) ?
C47B C48B H48B . . 117.7 ?
C49B C48B H48B . . 117.7 ?
C50B C49B C48B . . 116.(2) ?
C50B C49B H49B . . 122.0 ?
C48B C49B H49B . . 122.0 ?
C51B C50B C49B . . 123.(2) ?
C51B C50B H50B . . 118.6 ?
C49B C50B H50B . . 118.6 ?
C50B C51B C52B . . 119.(2) ?
C50B C51B H51B . . 120.7 ?
C52B C51B H51B . . 120.7 ?
C47B C52B C51B . . 121.(2) ?
C47B C52B H52B . . 119.3 ?
C51B C52B H52B . . 119.3 ?
C37B N53B C54B . . 119.4(13) ?
C37B N53B H53B . . 120.3 ?
C54B N53B H53B . . 120.3 ?
N53B C54B C55D . . 111.9(14) ?
N53B C54B C55B . . 111.9(14) ?
N53B C54B H54E . . 109.2 ?
C55B C54B H54E . . 109.2 ?
N53B C54B H54F . . 109.2 ?
C55B C54B H54F . . 109.2 ?
H54E C54B H54F . . 107.9 ?
C56B C55B C60B . . 116.(2) ?
C56B C55B C54B . . 128.(2) ?
C60B C55B C54B . . 116.(2) ?
C55B C56B C57B . . 121.(3) ?
C55B C56B H56B . . 119.3 ?
C57B C56B H56B . . 119.3 ?
C56B C57B C58B . . 113.(3) ?
C56B C57B H57B . . 123.5 ?
C58B C57B H57B . . 123.5 ?
C59B C58B C57B . . 127.(2) ?
C59B C58B H58B . . 116.7 ?
C57B C58B H58B . . 116.7 ?
C60B C59B C58B . . 114.(3) ?
C60B C59B H59B . . 122.9 ?
C58B C59B H59B . . 122.9 ?
C59B C60B C55B . . 129.(3) ?
C59B C60B H60B . . 115.7 ?
C55B C60B H60B . . 115.7 ?
C56D C55D C60D . . 115.(3) ?
C56D C55D C54B . . 117.(3) ?
C60D C55D C54B . . 127.(3) ?
C55D C56D C57D . . 122.(4) ?
C55D C56D H56D . . 119.1 ?
C57D C56D H56D . . 119.1 ?
C56D C57D C58D . . 114.(4) ?
C56D C57D H57D . . 122.8 ?
C58D C57D H57D . . 122.8 ?
C59D C58D C57D . . 124.(4) ?
C59D C58D H58D . . 117.9 ?
C57D C58D H58D . . 117.9 ?
C60D C59D C58D . . 116.(4) ?
C60D C59D H59D . . 122.2 ?
C58D C59D H59D . . 122.2 ?
C59D C60D C55D . . 129.(5) ?
C59D C60D H60D . . 115.7 ?
C55D C60D H60D . . 115.7 ?
C12B C13B S14B . . 117.7(12) ?
C12B C13B H13C . . 107.9 ?
S14B C13B H13C . . 107.9 ?
C12B C13B H13D . . 107.9 ?
S14B C13B H13D . . 107.9 ?
H13C C13B H13D . . 107.2 ?
C13B S14B S15B . . 99.0(7) ?
C16B S15B S14B . . 102.6(10) ?
C17B C16B S15B . . 112.1(15) ?
C17B C16B H16C . . 109.2 ?
S15B C16B H16C . . 109.2 ?
C17B C16B H16D . . 109.2 ?
S15B C16B H16D . . 109.2 ?
H16C C16B H16D . . 107.9 ?
O41B C19B N18B . . 129.(3) ?
O41B C19B C20B . . 116.(2) ?
N18B C19B C20B . . 115.1(16) ?
C19B N18B C17B . . 121.6(16) ?
C19B N18B H18B . . 119.2 ?
C17B N18B H18B . . 119.2 ?
N18B C17B C16B . . 115.(2) ?
N18B C17B C39B . . 113.8(16) ?
C16B C17B C39B . . 110.4(18) ?
N18B C17B H17B . . 105.4 ?
C16B C17B H17B . . 105.4 ?
C39B C17B H17B . . 105.4 ?
O40B C39B N61B . . 125.(3) ?
O40B C39B C17B . . 118.(2) ?
N61B C39B C17B . . 116.5(17) ?
C39B N61B C62B . . 124.(2) ?
C39B N61B H61B . . 118.0 ?
C62B N61B H61B . . 118.0 ?
N61B C62B C63B . . 117.9(16) ?
N61B C62B H62E . . 107.8 ?
C63B C62B H62E . . 107.8 ?
N61B C62B H62F . . 107.8 ?
C63B C62B H62F . . 107.8 ?
H62E C62B H62F . . 107.2 ?
C68B C63B C64B . . 119.9(13) ?
C68B C63B C62B . . 120.1(15) ?
C64B C63B C62B . . 120.0(14) ?
C63B C64B C65B . . 118.9(13) ?
C63B C64B H64B . . 120.5 ?
C65B C64B H64B . . 120.5 ?
C66B C65B C64B . . 120.5(14) ?
C66B C65B H65B . . 119.7 ?
C64B C65B H65B . . 119.7 ?
C67B C66B C65B . . 119.5(13) ?
C67B C66B H66B . . 120.2 ?
C65B C66B H66B . . 120.2 ?
C68B C67B C66B . . 120.4(13) ?
C68B C67B H67B . . 119.8 ?
C66B C67B H67B . . 119.8 ?
C67B C68B C63B . . 120.7(14) ?
C67B C68B H68B . . 119.6 ?
C63B C68B H68B . . 119.6 ?
C12B C13D S14D . . 102.6(14) ?
C12B C13D H13E . . 111.2 ?
S14D C13D H13E . . 111.2 ?
C12B C13D H13F . . 111.2 ?
S14D C13D H13F . . 111.2 ?
H13E C13D H13F . . 109.2 ?
C13D S14D S15D . . 106.4(13) ?
C16D S15D S14D . . 103.(2) ?
C17D C16D S15D . . 114.(3) ?
C17D C16D H16E . . 108.8 ?
S15D C16D H16E . . 108.8 ?
C17D C16D H16F . . 108.8 ?
S15D C16D H16F . . 108.8 ?
H16E C16D H16F . . 107.7 ?
C20B C19D O41D . . 126.(6) ?
C20B C19D N18D . . 112.(4) ?
O41D C19D N18D . . 122.(5) ?
C19D N18D C17D . . 128.(4) ?
C19D N18D H18D . . 116.1 ?
C17D N18D H18D . . 116.1 ?
N18D C17D C16D . . 116.(4) ?
N18D C17D C39D . . 115.(3) ?
C16D C17D C39D . . 116.(3) ?
N18D C17D H17D . . 102.4 ?
C16D C17D H17D . . 102.4 ?
C39D C17D H17D . . 102.4 ?
O40D C39D N61D . . 120.(5) ?
O40D C39D C17D . . 118.(3) ?
N61D C39D C17D . . 118.(3) ?
C62D N61D C39D . . 123.(4) ?
C62D N61D H61D . . 118.3 ?
C39D N61D H61D . . 118.3 ?
N61D C62D C63D . . 117.(3) ?
N61D C62D H62G . . 108.2 ?
C63D C62D H62G . . 108.2 ?
N61D C62D H62H . . 108.2 ?
C63D C62D H62H . . 108.2 ?
H62G C62D H62H . . 107.3 ?
C68D C63D C64D . . 119.(3) ?
C68D C63D C62D . . 123.(3) ?
C64D C63D C62D . . 119.(3) ?
C63D C64D C65D . . 120.(3) ?
C63D C64D H64D . . 119.9 ?
C65D C64D H64D . . 119.9 ?
C66D C65D C64D . . 120.(4) ?
C66D C65D H65D . . 120.0 ?
C64D C65D H65D . . 120.0 ?
C67D C66D C65D . . 119.(4) ?
C67D C66D H66D . . 120.5 ?
C65D C66D H66D . . 120.5 ?
C66D C67D C68D . . 121.(4) ?
C66D C67D H67D . . 119.6 ?
C68D C67D H67D . . 119.6 ?
C67D C68D C63D . . 121.(4) ?
C67D C68D H68D . . 119.3 ?
C63D C68D H68D . . 119.3 ?
C43B N69B C70D . . 120.5(13) ?
C43B N69B C70B . . 120.5(13) ?
C43B N69B H69B . . 119.8 ?
C70B N69B H69B . . 119.8 ?
N69B C70B C71B . . 116.5(18) ?
N69B C70B H70C . . 108.2 ?
C71B C70B H70C . . 108.2 ?
N69B C70B H70D . . 108.2 ?
C71B C70B H70D . . 108.2 ?
H70C C70B H70D . . 107.3 ?
C72B C71B C76B . . 124.(2) ?
C72B C71B C70B . . 122.(2) ?
C76B C71B C70B . . 115.(3) ?
C71B C72B C73B . . 125.(3) ?
C71B C72B H72B . . 117.5 ?
C73B C72B H72B . . 117.5 ?
C72B C73B C74B . . 113.(3) ?
C72B C73B H73B . . 123.4 ?
C74B C73B H73B . . 123.4 ?
C73B C74B C75B . . 127.(2) ?
C73B C74B H74B . . 116.7 ?
C75B C74B H74B . . 116.7 ?
C76B C75B C74B . . 113.(3) ?
C76B C75B H75B . . 123.3 ?
C74B C75B H75B . . 123.3 ?
C71B C76B C75B . . 118.(4) ?
C71B C76B H76B . . 121.0 ?
C75B C76B H76B . . 121.0 ?
N69B C70D C71D . . 109.7(19) ?
N69B C70D H70G . . 109.7 ?
C71D C70D H70G . . 109.7 ?
N69B C70D H70H . . 109.7 ?
C71D C70D H70H . . 109.7 ?
H70G C70D H70H . . 108.2 ?
C72D C71D C76D . . 122.(4) ?
C72D C71D C70D . . 119.(3) ?
C76D C71D C70D . . 119.(3) ?
C71D C72D C73D . . 127.(5) ?
C71D C72D H72D . . 116.5 ?
C73D C72D H72D . . 116.5 ?
C72D C73D C74D . . 112.(5) ?
C72D C73D H73D . . 123.8 ?
C74D C73D H73D . . 123.8 ?
C73D C74D C75D . . 126.(4) ?
C73D C74D H74D . . 117.0 ?
C75D C74D H74D . . 117.0 ?
C76D C75D C74D . . 114.(4) ?
C76D C75D H75D . . 123.0 ?
C74D C75D H75D . . 123.0 ?
C71D C76D C75D . . 119.(4) ?
C71D C76D H76D . . 120.7 ?
C75D C76D H76D . . 120.7 ?
O1P S1P C1P . . 104.7(8) ?
O1P S1P C2P . . 108.9(9) ?
C1P S1P C2P . . 96.2(12) ?
S1P C1P H1P1 . . 109.5 ?
S1P C1P H1P2 . . 109.5 ?
H1P1 C1P H1P2 . . 109.5 ?
S1P C1P H1P3 . . 109.5 ?
H1P1 C1P H1P3 . . 109.5 ?
H1P2 C1P H1P3 . . 109.5 ?
S1P C2P H2P1 . . 109.5 ?
S1P C2P H2P2 . . 109.5 ?
H2P1 C2P H2P2 . . 109.5 ?
S1P C2P H2P3 . . 109.5 ?
H2P1 C2P H2P3 . . 109.5 ?
H2P2 C2P H2P3 . . 109.5 ?
O1QA S1QA C2QA . . 110.0(10) ?
O1QA S1QA C1QA . . 107.6(8) ?
C2QA S1QA C1QA . . 98.7(10) ?
S1QA C1QA H1Q1 . . 109.5 ?
S1QA C1QA H1Q2 . . 109.5 ?
H1Q1 C1QA H1Q2 . . 109.5 ?
S1QA C1QA H1Q3 . . 109.5 ?
H1Q1 C1QA H1Q3 . . 109.5 ?
H1Q2 C1QA H1Q3 . . 109.5 ?
S1QA C2QA H2Q1 . . 109.5 ?
S1QA C2QA H2Q2 . . 109.5 ?
H2Q1 C2QA H2Q2 . . 109.5 ?
S1QA C2QA H2Q3 . . 109.5 ?
H2Q1 C2QA H2Q3 . . 109.5 ?
H2Q2 C2QA H2Q3 . . 109.5 ?
O1QB S1QB C2QB . . 115.(2) ?
O1QB S1QB C1QB . . 131.(3) ?
C2QB S1QB C1QB . . 109.1(16) ?
S1QB C1QB H1Q4 . . 109.5 ?
S1QB C1QB H1Q5 . . 109.5 ?
H1Q4 C1QB H1Q5 . . 109.5 ?
S1QB C1QB H1Q6 . . 109.5 ?
H1Q4 C1QB H1Q6 . . 109.5 ?
H1Q5 C1QB H1Q6 . . 109.5 ?
S1QB C2QB H2Q4 . . 109.5 ?
S1QB C2QB H2Q5 . . 109.5 ?
H2Q4 C2QB H2Q5 . . 109.5 ?
S1QB C2QB H2Q6 . . 109.5 ?
H2Q4 C2QB H2Q6 . . 109.5 ?
H2Q5 C2QB H2Q6 . . 109.5 ?
O1RA S1RA C2RA . . 103.5(13) ?
O1RA S1RA C1RA . . 101.6(11) ?
C2RA S1RA C1RA . . 97.0(13) ?
S1RA C1RA H1R1 . . 109.5 ?
S1RA C1RA H1R2 . . 109.5 ?
H1R1 C1RA H1R2 . . 109.5 ?
S1RA C1RA H1R3 . . 109.5 ?
H1R1 C1RA H1R3 . . 109.5 ?
H1R2 C1RA H1R3 . . 109.5 ?
S1RA C2RA H2R1 . . 109.5 ?
S1RA C2RA H2R2 . . 109.5 ?
H2R1 C2RA H2R2 . . 109.5 ?
S1RA C2RA H2R3 . . 109.5 ?
H2R1 C2RA H2R3 . . 109.5 ?
H2R2 C2RA H2R3 . . 109.5 ?
O1RB S1RB C1RB . . 107.1(14) ?
O1RB S1RB C2RB . . 100.(2) ?
C1RB S1RB C2RB . . 91.(2) ?
S1RB C1RB H1R4 . . 109.5 ?
S1RB C1RB H1R5 . . 109.5 ?
H1R4 C1RB H1R5 . . 109.5 ?
S1RB C1RB H1R6 . . 109.5 ?
H1R4 C1RB H1R6 . . 109.5 ?
H1R5 C1RB H1R6 . . 109.5 ?
S1RB C2RB H2R4 . . 109.5 ?
S1RB C2RB H2R5 . . 109.5 ?
H2R4 C2RB H2R5 . . 109.5 ?
S1RB C2RB H2R6 . . 109.5 ?
H2R4 C2RB H2R6 . . 109.5 ?
H2R5 C2RB H2R6 . . 109.5 ?
O1SA S1SA C2SA . . 136.(3) ?
O1SA S1SA C1SA . . 125.(3) ?
C2SA S1SA C1SA . . 99.(3) ?
S1SA C1SA H1S1 . . 109.5 ?
S1SA C1SA H1S2 . . 109.5 ?
H1S1 C1SA H1S2 . . 109.5 ?
S1SA C1SA H1S3 . . 109.5 ?
H1S1 C1SA H1S3 . . 109.5 ?
H1S2 C1SA H1S3 . . 109.5 ?
S1SA C2SA H2S1 . . 109.5 ?
S1SA C2SA H2S2 . . 109.5 ?
H2S1 C2SA H2S2 . . 109.5 ?
S1SA C2SA H2S3 . . 109.5 ?
H2S1 C2SA H2S3 . . 109.5 ?
H2S2 C2SA H2S3 . . 109.5 ?
O1SB S1SB C2SB . . 103.(3) ?
O1SB S1SB C1SB . . 100.(3) ?
C2SB S1SB C1SB . . 94.(3) ?
S1SB C1SB H1S4 . . 109.5 ?
S1SB C1SB H1S5 . . 109.5 ?
H1S4 C1SB H1S5 . . 109.5 ?
S1SB C1SB H1S6 . . 109.5 ?
H1S4 C1SB H1S6 . . 109.5 ?
H1S5 C1SB H1S6 . . 109.5 ?
S1SB C2SB H2S4 . . 109.5 ?
S1SB C2SB H2S5 . . 109.5 ?
H2S4 C2SB H2S5 . . 109.5 ?
S1SB C2SB H2S6 . . 109.5 ?
H2S4 C2SB H2S6 . . 109.5 ?
H2S5 C2SB H2S6 . . 109.5 ?
O1TA S1TA C1TA . . 105.9(19) ?
O1TA S1TA C2TA . . 98.(2) ?
C1TA S1TA C2TA . . 95.2(17) ?
S1TA C1TA H1T1 . . 109.5 ?
S1TA C1TA H1T2 . . 109.5 ?
H1T1 C1TA H1T2 . . 109.5 ?
S1TA C1TA H1T3 . . 109.5 ?
H1T1 C1TA H1T3 . . 109.5 ?
H1T2 C1TA H1T3 . . 109.5 ?
S1TA C2TA H2T1 . . 109.5 ?
S1TA C2TA H2T2 . . 109.5 ?
H2T1 C2TA H2T2 . . 109.5 ?
S1TA C2TA H2T3 . . 109.5 ?
H2T1 C2TA H2T3 . . 109.5 ?
H2T2 C2TA H2T3 . . 109.5 ?
O1TB S1TB C1TB . . 110.(3) ?
O1TB S1TB C2TB . . 93.(3) ?
C1TB S1TB C2TB . . 96.(2) ?
S1TB C1TB H1T4 . . 109.5 ?
S1TB C1TB H1T5 . . 109.5 ?
H1T4 C1TB H1T5 . . 109.5 ?
S1TB C1TB H1T6 . . 109.5 ?
H1T4 C1TB H1T6 . . 109.5 ?
H1T5 C1TB H1T6 . . 109.5 ?
S1TB C2TB H2T4 . . 109.5 ?
S1TB C2TB H2T5 . . 109.5 ?
H2T4 C2TB H2T5 . . 109.5 ?
S1TB C2TB H2T6 . . 109.5 ?
H2T4 C2TB H2T6 . . 109.5 ?
H2T5 C2TB H2T6 . . 109.5 ?
O1UA S1UA C2UA . . 107.4(17) ?
O1UA S1UA C1UA . . 103.6(19) ?
C2UA S1UA C1UA . . 99.5(15) ?
S1UA C1UA H1U1 . . 109.5 ?
S1UA C1UA H1U2 . . 109.5 ?
H1U1 C1UA H1U2 . . 109.5 ?
S1UA C1UA H1U3 . . 109.5 ?
H1U1 C1UA H1U3 . . 109.5 ?
H1U2 C1UA H1U3 . . 109.5 ?
S1UA C2UA H2U1 . . 109.5 ?
S1UA C2UA H2U2 . . 109.5 ?
H2U1 C2UA H2U2 . . 109.5 ?
S1UA C2UA H2U3 . . 109.5 ?
H2U1 C2UA H2U3 . . 109.5 ?
H2U2 C2UA H2U3 . . 109.5 ?
O1UB S1UB C2UB . . 110.(4) ?
O1UB S1UB C1UB . . 102.(4) ?
C2UB S1UB C1UB . . 100.7(16) ?
S1UB C1UB H1U4 . . 109.5 ?
S1UB C1UB H1U5 . . 109.5 ?
H1U4 C1UB H1U5 . . 109.5 ?
S1UB C1UB H1U6 . . 109.5 ?
H1U4 C1UB H1U6 . . 109.5 ?
H1U5 C1UB H1U6 . . 109.5 ?
S1UB C2UB H2U4 . . 109.5 ?
S1UB C2UB H2U5 . . 109.5 ?
H2U4 C2UB H2U5 . . 109.5 ?
S1UB C2UB H2U6 . . 109.5 ?
H2U4 C2UB H2U6 . . 109.5 ?
H2U5 C2UB H2U6 . . 109.5 ?
O1WA S1WA C2WA . . 114.(3) ?
O1WA S1WA C1WA . . 93.(2) ?
C2WA S1WA C1WA . . 106.(2) ?
S1WA C1WA H1W1 . . 109.5 ?
S1WA C1WA H1W2 . . 109.5 ?
H1W1 C1WA H1W2 . . 109.5 ?
S1WA C1WA H1W3 . . 109.5 ?
H1W1 C1WA H1W3 . . 109.5 ?
H1W2 C1WA H1W3 . . 109.5 ?
S1WA C2WA H2W1 . . 109.5 ?
S1WA C2WA H2W2 . . 109.5 ?
H2W1 C2WA H2W2 . . 109.5 ?
S1WA C2WA H2W3 . . 109.5 ?
H2W1 C2WA H2W3 . . 109.5 ?
H2W2 C2WA H2W3 . . 109.5 ?
C2WB S1WB O1WB . . 118.(3) ?
C2WB S1WB C1WB . . 111.(3) ?
O1WB S1WB C1WB . . 91.(2) ?
S1WB C1WB H1W4 . . 109.5 ?
S1WB C1WB H1W5 . . 109.5 ?
H1W4 C1WB H1W5 . . 109.5 ?
S1WB C1WB H1W6 . . 109.5 ?
H1W4 C1WB H1W6 . . 109.5 ?
H1W5 C1WB H1W6 . . 109.5 ?
S1WB C2WB H2W4 . . 109.5 ?
S1WB C2WB H2W5 . . 109.5 ?
H2W4 C2WB H2W5 . . 109.5 ?
S1WB C2WB H2W6 . . 109.5 ?
H2W4 C2WB H2W6 . . 109.5 ?
H2W5 C2WB H2W6 . . 109.5 ?
O1XA S1XA C1XA . . 102.6(14) ?
O1XA S1XA C2XA . . 106.3(19) ?
C1XA S1XA C2XA . . 100.0(17) ?
S1XA C1XA H1X1 . . 109.5 ?
S1XA C1XA H1X2 . . 109.5 ?
H1X1 C1XA H1X2 . . 109.5 ?
S1XA C1XA H1X3 . . 109.5 ?
H1X1 C1XA H1X3 . . 109.5 ?
H1X2 C1XA H1X3 . . 109.5 ?
S1XA C2XA H2X1 . . 109.5 ?
S1XA C2XA H2X2 . . 109.5 ?
H2X1 C2XA H2X2 . . 109.5 ?
S1XA C2XA H2X3 . . 109.5 ?
H2X1 C2XA H2X3 . . 109.5 ?
H2X2 C2XA H2X3 . . 109.5 ?
O1XB S1XB C1XB . . 101.(3) ?
O1XB S1XB C2XB . . 104.(4) ?
C1XB S1XB C2XB . . 99.(4) ?
S1XB C1XB H1X4 . . 109.5 ?
S1XB C1XB H1X5 . . 109.5 ?
H1X4 C1XB H1X5 . . 109.5 ?
S1XB C1XB H1X6 . . 109.5 ?
H1X4 C1XB H1X6 . . 109.5 ?
H1X5 C1XB H1X6 . . 109.5 ?
S1XB C2XB H2X4 . . 109.5 ?
S1XB C2XB H2X5 . . 109.5 ?
H2X4 C2XB H2X5 . . 109.5 ?
S1XB C2XB H2X6 . . 109.5 ?
H2X4 C2XB H2X6 . . 109.5 ?
H2X5 C2XB H2X6 . . 109.5 ?
O1YA S1YA C1YA . . 103.9(12) ?
O1YA S1YA C2YA . . 106.0(10) ?
C1YA S1YA C2YA . . 96.6(12) ?
S1YA C1YA H1Y1 . . 109.5 ?
S1YA C1YA H1Y2 . . 109.5 ?
H1Y1 C1YA H1Y2 . . 109.5 ?
S1YA C1YA H1Y3 . . 109.5 ?
H1Y1 C1YA H1Y3 . . 109.5 ?
H1Y2 C1YA H1Y3 . . 109.5 ?
S1YA C2YA H2Y1 . . 109.5 ?
S1YA C2YA H2Y2 . . 109.5 ?
H2Y1 C2YA H2Y2 . . 109.5 ?
S1YA C2YA H2Y3 . . 109.5 ?
H2Y1 C2YA H2Y3 . . 109.5 ?
H2Y2 C2YA H2Y3 . . 109.5 ?
O1YB S1YB C1YB . . 105.(4) ?
O1YB S1YB C2YB . . 109.(4) ?
C1YB S1YB C2YB . . 96.(4) ?
S1YB C1YB H1Y4 . . 109.5 ?
S1YB C1YB H1Y5 . . 109.5 ?
H1Y4 C1YB H1Y5 . . 109.5 ?
S1YB C1YB H1Y6 . . 109.5 ?
H1Y4 C1YB H1Y6 . . 109.5 ?
H1Y5 C1YB H1Y6 . . 109.5 ?
S1YB C2YB H2Y4 . . 109.5 ?
S1YB C2YB H2Y5 . . 109.5 ?
H2Y4 C2YB H2Y5 . . 109.5 ?
S1YB C2YB H2Y6 . . 109.5 ?
H2Y4 C2YB H2Y6 . . 109.5 ?
H2Y5 C2YB H2Y6 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S1A S2A C3A C4A . . . . -55.5(10) ?
S2A C3A C4A N5A . . . . -55.9(13) ?
S2A C3A C4A C33C . . . . -175.4(10) ?
S2A C3A C4A C33A . . . . -175.4(10) ?
C3A C4A N5A C6A . . . . 159.5(12) ?
C33C C4A N5A C6A . . . . -83.2(15) ?
C33A C4A N5A C6A . . . . -83.2(15) ?
C4A N5A C6A O35A . . . . 4.(2) ?
C4A N5A C6A C7A . . . . -171.4(11) ?
O35A C6A C7A N8A . . . . -175.7(12) ?
N5A C6A C7A N8A . . . . 0.2(18) ?
O35A C6A C7A C27A . . . . 1.(2) ?
N5A C6A C7A C27A . . . . 177.4(13) ?
C27A C7A N8A C9A . . . . 0.(2) ?
C6A C7A N8A C9A . . . . 177.2(12) ?
C7A N8A C9A C29A . . . . 2.(2) ?
C7A N8A C9A C10A . . . . 179.6(12) ?
N8A C9A C10A O36A . . . . 176.1(14) ?
C29A C9A C10A O36A . . . . -6.(2) ?
N8A C9A C10A N11A . . . . 1.7(19) ?
C29A C9A C10A N11A . . . . 179.3(13) ?
O36A C10A N11A C12A . . . . -8.(2) ?
C9A C10A N11A C12A . . . . 166.6(12) ?
C10A N11A C12A C13A . . . . -57.2(17) ?
C10A N11A C12A C37A . . . . 68.5(16) ?
N11A C12A C13A S14A . . . . -42.9(15) ?
C37A C12A C13A S14A . . . . -167.8(10) ?
C12A C13A S14A S15A . . . . -64.7(12) ?
S14A S15A C16A C17A . . . . -63.8(11) ?
S15A C16A C17A N18A . . . . -51.8(15) ?
S15A C16A C17A C39A . . . . -178.6(11) ?
C39A C17A N18A C19A . . . . -64.9(17) ?
C16A C17A N18A C19A . . . . 167.0(13) ?
C17A N18A C19A O41A . . . . -5.(2) ?
C17A N18A C19A C20C . . . . 170.(4) ?
C17A N18A C19A C20A . . . . -175.7(17) ?
C20A N21A C22A C32A . . . . -1.(6) ?
C20A N21A C22A C23A . . . . -174.(3) ?
N21A C22A C32A C31A . . . . 7.(7) ?
C23A C22A C32A C31A . . . . 180.(3) ?
C22A C32A C31A C30A . . . . -6.(5) ?
C32A C31A C30A C20A . . . . 0.(5) ?
C22A N21A C20A C30A . . . . -5.(5) ?
C22A N21A C20A C19A . . . . 180.(3) ?
C31A C30A C20A N21A . . . . 6.(5) ?
C31A C30A C20A C19A . . . . -179.(3) ?
O41A C19A C20A N21A . . . . 179.5(19) ?
N18A C19A C20A N21A . . . . -10.(3) ?
O41A C19A C20A C30A . . . . 5.(4) ?
N18A C19A C20A C30A . . . . 175.(3) ?
C20C N21C C22C C32C . . . . -15.(13) ?
C20C N21C C22C C23A . . . . -174.(6) ?
N21C C22C C32C C31C . . . . 9.(14) ?
C23A C22C C32C C31C . . . . 166.(7) ?
C22C C32C C31C C30C . . . . -1.(9) ?
C32C C31C C30C C20C . . . . -1.(7) ?
C22C N21C C20C C30C . . . . 13.(11) ?
C22C N21C C20C C19A . . . . -174.(7) ?
C31C C30C C20C N21C . . . . -5.(10) ?
C31C C30C C20C C19A . . . . -178.(5) ?
O41A C19A C20C N21C . . . . -165.(4) ?
N18A C19A C20C N21C . . . . 19.(8) ?
O41A C19A C20C C30C . . . . 8.(8) ?
N18A C19A C20C C30C . . . . -167.(4) ?
N21A C22A C23A O42A . . . . 176.(3) ?
C32A C22A C23A O42A . . . . 3.(6) ?
N21A C22A C23A N24A . . . . -1.(6) ?
C32A C22A C23A N24A . . . . -174.(3) ?
N21C C22C C23A O42A . . . . 159.(5) ?
C32C C22C C23A O42A . . . . 1.(12) ?
N21C C22C C23A N24A . . . . -36.(9) ?
C32C C22C C23A N24A . . . . 166.(8) ?
O42A C23A N24A C25A . . . . -10.(2) ?
C22A C23A N24A C25A . . . . 168.(3) ?
C22C C23A N24A C25A . . . . -175.(5) ?
C23A N24A C25A C43A . . . . 62.3(17) ?
C23A N24A C25A C26A . . . . -63.6(17) ?
N24A C25A C26A S1A . . . . -46.1(16) ?
C43A C25A C26A S1A . . . . -172.6(10) ?
S2A S1A C26A C25A . . . . -61.8(12) ?
N8A C7A C27A C28A . . . . -3.(2) ?
C6A C7A C27A C28A . . . . 179.8(13) ?
C7A C27A C28A C29A . . . . 4.(2) ?
N8A C9A C29A C28A . . . . -1.(2) ?
C10A C9A C29A C28A . . . . -178.9(14) ?
C27A C28A C29A C9A . . . . -1.(2) ?
N11A C12A C37A O38A . . . . -146.3(12) ?
C13A C12A C37A O38A . . . . -19.1(19) ?
N11A C12A C37A N53C . . . . 38.5(17) ?
C13A C12A C37A N53C . . . . 165.7(13) ?
N11A C12A C37A N53A . . . . 38.5(17) ?
C13A C12A C37A N53A . . . . 165.7(13) ?
N18A C17A C39A O40A . . . . -17.(2) ?
C16A C17A C39A O40A . . . . 109.4(16) ?
N18A C17A C39A N61C . . . . 165.4(13) ?
C16A C17A C39A N61C . . . . -67.9(18) ?
N18A C17A C39A N61A . . . . 165.4(13) ?
C16A C17A C39A N61A . . . . -67.9(18) ?
N24A C25A C43A O44A . . . . -141.7(14) ?
C26A C25A C43A O44A . . . . -14.5(19) ?
N24A C25A C43A N69A . . . . 43.0(17) ?
C26A C25A C43A N69A . . . . 170.2(13) ?
N5A C4A C33A O34A . . . . -26.4(17) ?
C3A C4A C33A O34A . . . . 92.7(15) ?
N5A C4A C33A N45A . . . . 165.(2) ?
C3A C4A C33A N45A . . . . -76.(2) ?
O34A C33A N45A C46A . . . . 19.(5) ?
C4A C33A N45A C46A . . . . -173.(3) ?
C33A N45A C46A C47A . . . . 170.(3) ?
N45A C46A C47A C52A . . . . 35.(6) ?
N45A C46A C47A C48A . . . . -131.(3) ?
C52A C47A C48A C49A . . . . 15.(5) ?
C46A C47A C48A C49A . . . . -177.(3) ?
C47A C48A C49A C50A . . . . -7.(5) ?
C48A C49A C50A C51A . . . . -1.(5) ?
C49A C50A C51A C52A . . . . 1.(6) ?
C48A C47A C52A C51A . . . . -15.(5) ?
C46A C47A C52A C51A . . . . 179.(3) ?
C50A C51A C52A C47A . . . . 8.(6) ?
N5A C4A C33C O34A . . . . -26.4(17) ?
C3A C4A C33C O34A . . . . 92.7(15) ?
N5A C4A C33C N45C . . . . 148.(2) ?
C3A C4A C33C N45C . . . . -93.(2) ?
O34A C33C N45C C46C . . . . -41.(5) ?
C4A C33C N45C C46C . . . . 144.(3) ?
C33C N45C C46C C47C . . . . 168.(3) ?
N45C C46C C47C C52C . . . . 102.(5) ?
N45C C46C C47C C48C . . . . -105.(3) ?
C52C C47C C48C C49C . . . . -21.(5) ?
C46C C47C C48C C49C . . . . -175.(2) ?
C47C C48C C49C C50C . . . . 5.(5) ?
C48C C49C C50C C51C . . . . 4.(6) ?
C49C C50C C51C C52C . . . . 3.(7) ?
C48C C47C C52C C51C . . . . 29.(7) ?
C46C C47C C52C C51C . . . . -177.(4) ?
C50C C51C C52C C47C . . . . -19.(8) ?
O38A C37A N53A C54A . . . . 3.(3) ?
C12A C37A N53A C54A . . . . 177.8(17) ?
C37A N53A C54A C55A . . . . 106.(3) ?
N53A C54A C55A C56A . . . . -17.(5) ?
N53A C54A C55A C60A . . . . 174.(3) ?
C60A C55A C56A C57A . . . . -11.(5) ?
C54A C55A C56A C57A . . . . -180.(3) ?
C55A C56A C57A C58A . . . . 13.(5) ?
C56A C57A C58A C59A . . . . -5.(5) ?
C57A C58A C59A C60A . . . . -3.(6) ?
C58A C59A C60A C55A . . . . 5.(6) ?
C56A C55A C60A C59A . . . . 3.(6) ?
C54A C55A C60A C59A . . . . 171.(4) ?
O38A C37A N53C C54C . . . . -9.(3) ?
C12A C37A N53C C54C . . . . 166.(3) ?
C37A N53C C54C C55C . . . . 85.(6) ?
N53C C54C C55C C56C . . . . 40.(10) ?
N53C C54C C55C C60C . . . . -170.(6) ?
C60C C55C C56C C57C . . . . 22.(10) ?
C54C C55C C56C C57C . . . . 173.(6) ?
C55C C56C C57C C58C . . . . -21.(10) ?
C56C C57C C58C C59C . . . . 8.(9) ?
C57C C58C C59C C60C . . . . 3.(10) ?
C58C C59C C60C C55C . . . . -3.(10) ?
C56C C55C C60C C59C . . . . -9.(10) ?
C54C C55C C60C C59C . . . . -160.(7) ?
O40A C39A N61A C62A . . . . 0.(3) ?
C17A C39A N61A C62A . . . . 177.6(18) ?
C39A N61A C62A C63A . . . . 90.(5) ?
N61A C62A C63A C68A . . . . 17.(7) ?
N61A C62A C63A C64A . . . . -164.(4) ?
C68A C63A C64A C65A . . . . 2.(5) ?
C62A C63A C64A C65A . . . . -177.(4) ?
C63A C64A C65A C66A . . . . -4.(5) ?
C64A C65A C66A C67A . . . . 6.(4) ?
C65A C66A C67A C68A . . . . -6.(4) ?
C64A C63A C68A C67A . . . . -2.(5) ?
C62A C63A C68A C67A . . . . 177.(4) ?
C66A C67A C68A C63A . . . . 4.(4) ?
O40A C39A N61C C62C . . . . 7.(3) ?
C17A C39A N61C C62C . . . . -176.(2) ?
C39A N61C C62C C63C . . . . 93.(8) ?
N61C C62C C63C C68C . . . . 12.(15) ?
N61C C62C C63C C64C . . . . -166.(8) ?
C68C C63C C64C C65C . . . . -16.(15) ?
C62C C63C C64C C65C . . . . 162.(9) ?
C63C C64C C65C C66C . . . . 28.(12) ?
C64C C65C C66C C67C . . . . -28.(12) ?
C65C C66C C67C C68C . . . . 14.(11) ?
C64C C63C C68C C67C . . . . 2.(16) ?
C62C C63C C68C C67C . . . . -176.(9) ?
C66C C67C C68C C63C . . . . -1.(13) ?
O44A C43A N69A C70A . . . . 10.(2) ?
C25A C43A N69A C70A . . . . -174.8(13) ?
C43A N69A C70A C71A . . . . -93.(2) ?
N69A C70A C71A C76A . . . . 60.(3) ?
N69A C70A C71A C72A . . . . -132.0(18) ?
C76A C71A C72A C73A . . . . -4.(3) ?
C70A C71A C72A C73A . . . . -173.1(17) ?
C71A C72A C73A C74A . . . . -1.(3) ?
C72A C73A C74A C75A . . . . 4.(3) ?
C73A C74A C75A C76A . . . . -1.(3) ?
C72A C71A C76A C75A . . . . 7.(3) ?
C70A C71A C76A C75A . . . . 176.(2) ?
C74A C75A C76A C71A . . . . -4.(3) ?
S1B S2B C3B C4B . . . . -65.0(11) ?
S2B C3B C4B N5B . . . . -42.1(15) ?
S2B C3B C4B C33B . . . . -167.9(10) ?
C3B C4B N5B C6B . . . . -57.8(18) ?
C33B C4B N5B C6B . . . . 67.0(17) ?
C4B N5B C6B O35B . . . . -8.(2) ?
C4B N5B C6B C7B . . . . 170.3(18) ?
C4B N5B C6B C7D . . . . 162.6(18) ?
O35B C6B C7B N8B . . . . 175.(2) ?
N5B C6B C7B N8B . . . . -4.(3) ?
O35B C6B C7B C27B . . . . -18.(4) ?
N5B C6B C7B C27B . . . . 163.(2) ?
C27B C7B N8B C9B . . . . 10.(5) ?
C6B C7B N8B C9B . . . . 176.(3) ?
C7B N8B C9B C29B . . . . -6.(6) ?
C7B N8B C9B C10B . . . . 177.(3) ?
N8B C9B C29B C28B . . . . 0.(7) ?
C10B C9B C29B C28B . . . . 177.(3) ?
C9B C29B C28B C27B . . . . 2.(5) ?
C29B C28B C27B C7B . . . . 2.(5) ?
N8B C7B C27B C28B . . . . -8.(5) ?
C6B C7B C27B C28B . . . . -175.(3) ?
O35B C6B C7D N8D . . . . -176.5(19) ?
N5B C6B C7D N8D . . . . 12.(3) ?
O35B C6B C7D C27D . . . . 6.(3) ?
N5B C6B C7D C27D . . . . -165.5(16) ?
C27D C7D N8D C9D . . . . -0.2(10) ?
C6B C7D N8D C9D . . . . -178.(3) ?
C7D N8D C9D C29D . . . . 0.2(10) ?
C7D N8D C9D C10B . . . . -180.(3) ?
N8D C9D C29D C28D . . . . -1.(2) ?
C10B C9D C29D C28D . . . . 180.(3) ?
C9D C29D C28D C27D . . . . 1.(3) ?
C29D C28D C27D C7D . . . . -1.(3) ?
N8D C7D C27D C28D . . . . 1.(2) ?
C6B C7D C27D C28D . . . . 178.(3) ?
N8D C9D C10B O36B . . . . 173.(2) ?
C29D C9D C10B O36B . . . . -7.(3) ?
N8D C9D C10B N11B . . . . -20.(3) ?
C29D C9D C10B N11B . . . . 160.0(16) ?
N8B C9B C10B O36B . . . . -174.(3) ?
C29B C9B C10B O36B . . . . 9.(6) ?
N8B C9B C10B N11B . . . . 5.(5) ?
C29B C9B C10B N11B . . . . -172.(3) ?
O36B C10B N11B C12B . . . . -1.(2) ?
C9D C10B N11B C12B . . . . -168.3(19) ?
C9B C10B N11B C12B . . . . 180.(2) ?
C10B N11B C12B C13D . . . . 173.3(13) ?
C10B N11B C12B C13B . . . . 173.3(13) ?
C10B N11B C12B C37B . . . . -63.1(16) ?
C19D C20B N21B C22B . . . . -166.(4) ?
C30B C20B N21B C22B . . . . 1.(2) ?
C19B C20B N21B C22B . . . . -179.4(13) ?
C20B N21B C22B C32B . . . . 0.1(19) ?
C20B N21B C22B C23B . . . . 178.5(12) ?
N21B C22B C23B O42B . . . . -175.1(12) ?
C32B C22B C23B O42B . . . . 3.(2) ?
N21B C22B C23B N24B . . . . 1.4(18) ?
C32B C22B C23B N24B . . . . 179.9(12) ?
O42B C23B N24B C25B . . . . -2.(2) ?
C22B C23B N24B C25B . . . . -178.7(11) ?
C23B N24B C25B C26B . . . . 156.6(12) ?
C23B N24B C25B C43B . . . . -81.1(15) ?
N24B C25B C26B S1B . . . . -55.2(14) ?
C43B C25B C26B S1B . . . . -176.3(10) ?
S2B S1B C26B C25B . . . . -73.5(11) ?
C19D C20B C30B C31B . . . . 165.(4) ?
N21B C20B C30B C31B . . . . -3.(3) ?
C19B C20B C30B C31B . . . . 177.6(18) ?
C20B C30B C31B C32B . . . . 3.(3) ?
N21B C22B C32B C31B . . . . 0.(2) ?
C23B C22B C32B C31B . . . . -178.0(13) ?
C30B C31B C32B C22B . . . . -2.(2) ?
N5B C4B C33B O34B . . . . -144.9(13) ?
C3B C4B C33B O34B . . . . -17.9(19) ?
N5B C4B C33B N45B . . . . 35.1(17) ?
C3B C4B C33B N45B . . . . 162.1(13) ?
N11B C12B C37B O38B . . . . -34.(2) ?
C13D C12B C37B O38B . . . . 91.5(18) ?
C13B C12B C37B O38B . . . . 91.5(18) ?
N11B C12B C37B N53B . . . . 148.4(12) ?
C13D C12B C37B N53B . . . . -86.5(16) ?
C13B C12B C37B N53B . . . . -86.5(16) ?
N24B C25B C43B O44B . . . . -8.0(17) ?
C26B C25B C43B O44B . . . . 112.8(14) ?
N24B C25B C43B N69B . . . . 170.9(11) ?
C26B C25B C43B N69B . . . . -68.2(14) ?
O34B C33B N45B C46B . . . . -2.(2) ?
C4B C33B N45B C46B . . . . 177.7(13) ?
C33B N45B C46B C47B . . . . 126.2(16) ?
N45B C46B C47B C48B . . . . -49.(2) ?
N45B C46B C47B C52B . . . . 134.6(15) ?
C52B C47B C48B C49B . . . . 0.(3) ?
C46B C47B C48B C49B . . . . -176.8(16) ?
C47B C48B C49B C50B . . . . 1.(3) ?
C48B C49B C50B C51B . . . . -2.(3) ?
C49B C50B C51B C52B . . . . 1.(3) ?
C48B C47B C52B C51B . . . . 0.(3) ?
C46B C47B C52B C51B . . . . 176.2(16) ?
C50B C51B C52B C47B . . . . 0.(3) ?
O38B C37B N53B C54B . . . . 7.(2) ?
C12B C37B N53B C54B . . . . -175.1(16) ?
C37B N53B C54B C55D . . . . -156.7(15) ?
C37B N53B C54B C55B . . . . -156.7(15) ?
N53B C54B C55B C56B . . . . 6.(3) ?
N53B C54B C55B C60B . . . . -173.6(19) ?
C60B C55B C56B C57B . . . . 0.1(9) ?
C54B C55B C56B C57B . . . . -179.6(18) ?
C55B C56B C57B C58B . . . . 0.2(8) ?
C56B C57B C58B C59B . . . . -1.(2) ?
C57B C58B C59B C60B . . . . 1.(3) ?
C58B C59B C60B C55B . . . . -1.(3) ?
C56B C55B C60B C59B . . . . 0.(2) ?
C54B C55B C60B C59B . . . . 180.(2) ?
N53B C54B C55D C56D . . . . 21.(4) ?
N53B C54B C55D C60D . . . . -151.(4) ?
C60D C55D C56D C57D . . . . 0.0(9) ?
C54B C55D C56D C57D . . . . -172.7(19) ?
C55D C56D C57D C58D . . . . 0.1(9) ?
C56D C57D C58D C59D . . . . 0.(2) ?
C57D C58D C59D C60D . . . . 1.(3) ?
C58D C59D C60D C55D . . . . -1.(3) ?
C56D C55D C60D C59D . . . . 0.(2) ?
C54B C55D C60D C59D . . . . 172.(3) ?
N11B C12B C13B S14B . . . . -54.8(16) ?
C37B C12B C13B S14B . . . . -176.6(11) ?
C12B C13B S14B S15B . . . . -81.1(12) ?
S14B S15B C16B C17B . . . . -65.2(19) ?
C30B C20B C19B O41B . . . . -1.(3) ?
N21B C20B C19B O41B . . . . 179.4(19) ?
C30B C20B C19B N18B . . . . -176.3(19) ?
N21B C20B C19B N18B . . . . 4.(2) ?
O41B C19B N18B C17B . . . . -14.(4) ?
C20B C19B N18B C17B . . . . 161.(2) ?
C19B N18B C17B C16B . . . . -46.(3) ?
C19B N18B C17B C39B . . . . 83.(3) ?
S15B C16B C17B N18B . . . . -50.(2) ?
S15B C16B C17B C39B . . . . 179.8(17) ?
N18B C17B C39B O40B . . . . -169.(2) ?
C16B C17B C39B O40B . . . . -37.(3) ?
N18B C17B C39B N61B . . . . 20.(3) ?
C16B C17B C39B N61B . . . . 151.(2) ?
O40B C39B N61B C62B . . . . 1.(4) ?
C17B C39B N61B C62B . . . . 171.(2) ?
C39B N61B C62B C63B . . . . 98.(3) ?
N61B C62B C63B C68B . . . . -120.(2) ?
N61B C62B C63B C64B . . . . 60.3(19) ?
C68B C63B C64B C65B . . . . -0.2(12) ?
C62B C63B C64B C65B . . . . 179.9(8) ?
C63B C64B C65B C66B . . . . 0.3(18) ?
C64B C65B C66B C67B . . . . -1.(2) ?
C65B C66B C67B C68B . . . . 1.(3) ?
C66B C67B C68B C63B . . . . -1.(2) ?
C64B C63B C68B C67B . . . . 0.5(18) ?
C62B C63B C68B C67B . . . . -179.6(12) ?
N11B C12B C13D S14D . . . . -58.1(15) ?
C37B C12B C13D S14D . . . . -179.9(11) ?
C12B C13D S14D S15D . . . . -80.9(14) ?
S14D S15D C16D C17D . . . . -66.(4) ?
C30B C20B C19D O41D . . . . -1.(9) ?
N21B C20B C19D O41D . . . . 168.(6) ?
C30B C20B C19D N18D . . . . -176.(4) ?
N21B C20B C19D N18D . . . . -8.(7) ?
C20B C19D N18D C17D . . . . 167.(5) ?
O41D C19D N18D C17D . . . . -9.(11) ?
C19D N18D C17D C16D . . . . -40.(8) ?
C19D N18D C17D C39D . . . . 99.(7) ?
S15D C16D C17D N18D . . . . -54.(6) ?
S15D C16D C17D C39D . . . . 167.(4) ?
N18D C17D C39D O40D . . . . -164.(6) ?
C16D C17D C39D O40D . . . . -25.(8) ?
N18D C17D C39D N61D . . . . -6.(8) ?
C16D C17D C39D N61D . . . . 133.(5) ?
O40D C39D N61D C62D . . . . -28.(9) ?
C17D C39D N61D C62D . . . . 175.(5) ?
C39D N61D C62D C63D . . . . 122.(5) ?
N61D C62D C63D C68D . . . . -156.(5) ?
N61D C62D C63D C64D . . . . 24.(5) ?
C68D C63D C64D C65D . . . . 0.1(12) ?
C62D C63D C64D C65D . . . . -179.9(8) ?
C63D C64D C65D C66D . . . . -0.2(19) ?
C64D C65D C66D C67D . . . . 0.(3) ?
C65D C66D C67D C68D . . . . 0.(3) ?
C66D C67D C68D C63D . . . . 0.(3) ?
C64D C63D C68D C67D . . . . 0.0(19) ?
C62D C63D C68D C67D . . . . -179.9(12) ?
O44B C43B N69B C70D . . . . -3.(2) ?
C25B C43B N69B C70D . . . . 177.8(12) ?
O44B C43B N69B C70B . . . . -3.(2) ?
C25B C43B N69B C70B . . . . 177.8(12) ?
C43B N69B C70B C71B . . . . 108.4(16) ?
N69B C70B C71B C72B . . . . -6.(2) ?
N69B C70B C71B C76B . . . . 175.9(16) ?
C76B C71B C72B C73B . . . . 1.1(16) ?
C70B C71B C72B C73B . . . . -177.3(15) ?
C71B C72B C73B C74B . . . . 0.6(13) ?
C72B C73B C74B C75B . . . . -2.(3) ?
C73B C74B C75B C76B . . . . 1.(3) ?
C72B C71B C76B C75B . . . . -1.(3) ?
C70B C71B C76B C75B . . . . 176.9(19) ?
C74B C75B C76B C71B . . . . 0.(3) ?
C43B N69B C70D C71D . . . . 108.(2) ?
N69B C70D C71D C72D . . . . -5.(4) ?
N69B C70D C71D C76D . . . . 178.(3) ?
C76D C71D C72D C73D . . . . -1.(7) ?
C70D C71D C72D C73D . . . . -178.(4) ?
C71D C72D C73D C74D . . . . 0.(6) ?
C72D C73D C74D C75D . . . . 1.(6) ?
C73D C74D C75D C76D . . . . -2.(6) ?
C72D C71D C76D C75D . . . . 0.(6) ?
C70D C71D C76D C75D . . . . 177.(3) ?
C74D C75D C76D C71D . . . . 1.(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N5A H5A O44B 2_665 0.88 2.25 3.080(14) 158.3 ?
N11A H11A O44B 2_665 0.88 2.21 3.037(13) 155.5 ?
N18A H18A O38B . 0.88 2.27 3.046(15) 146.5 ?
N24A H24A O38B . 0.88 2.29 3.132(15) 161.2 ?
N45A H45A O1TA . 0.88 1.93 2.75(5) 153.5 ?
N53A H53A O42B 2_665 0.88 2.01 2.838(17) 156.9 ?
N61A H61A O1YA . 0.88 1.90 2.774(18) 172.6 ?
N69A H69A O36B . 0.88 2.25 3.09(2) 160.1 ?
N5B H5B O40A . 0.88 2.27 3.099(15) 157.2 ?
N11B H11B O40A . 0.88 2.32 3.107(15) 148.6 ?
N24B H24B O34A 2_664 0.88 2.26 3.066(15) 151.4 ?
N45B H45B O41A . 0.88 2.08 2.889(16) 153.0 ?
N53B H53B O1P 3_646 0.88 1.92 2.767(16) 160.8 ?
N18B H18B O34A 2_664 0.88 2.16 2.97(2) 153.3 ?
N61B H61B O35A 2_664 0.88 2.04 2.84(2) 150.9 ?
N61B H61B N18B . 0.88 2.39 2.80(3) 109.1 ?
N18D H18D O34A 2_664 0.88 2.44 3.24(5) 151.4 ?
N61D H61D O35A 2_664 0.88 2.25 2.90(4) 130.8 ?
N69B H69B O1QA . 0.88 1.94 2.820(18) 177.9 ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMSO; water'
