# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_SCPY
_database_code_depnum_ccdc_archive 'CCDC 2405479'

_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C40 H31 N9 O8), 5(H2 O)'
_chemical_formula_sum            'C160 H134 N36 O37'
_chemical_formula_weight         3153.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   7.4505(4)
_cell_length_b                   14.1511(7)
_cell_length_c                   34.9000(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.337(3)
_cell_angle_gamma                90.00
_cell_volume                     3669.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6215
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      65.23

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1642
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7802
_exptl_absorpt_correction_T_max  0.9496
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33587
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         63.68
_reflns_number_total             5921
_reflns_number_gt                4369
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0906P)²+10.3523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00075(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5921
_refine_ls_number_parameters     555
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2238
_refine_ls_wR_factor_gt          0.2069
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0719(5) 0.7174(2) 0.33533(8) 0.0375(8) Uani 1 1 d . . .
O1W O 0.7031(6) 0.5458(3) 0.40252(10) 0.0509(10) Uani 1 1 d D . .
H1W1 H 0.801(5) 0.577(4) 0.4069(15) 0.061 Uiso 1 1 d D . .
H2W1 H 0.702(7) 0.537(4) 0.3785(6) 0.061 Uiso 1 1 d D . .
O2W O 0.419(5) 0.6143(17) 0.4184(7) 0.147(13) Uani 0.25 1 d P . .
H1W2 H 0.4285 0.6715 0.4149 0.177 Uiso 0.25 1 d PR . .
H2W2 H 0.3979 0.6056 0.4425 0.177 Uiso 0.25 1 d PR . .
O2 O 0.1082(5) 0.6366(2) 0.28099(9) 0.0434(9) Uani 1 1 d . . .
O3 O 0.5513(5) 0.2083(2) 0.38176(9) 0.0454(9) Uani 1 1 d . . .
O4 O 0.9033(7) 0.4185(3) 0.57256(11) 0.0684(13) Uani 1 1 d . . .
O5 O 0.7103(5) 0.9216(2) 0.50710(10) 0.0503(10) Uani 1 1 d . . .
O6 O 0.4440(5) 0.8280(2) 0.29953(9) 0.0431(9) Uani 1 1 d . . .
O7 O 0.8663(5) 0.3488(2) 0.28458(9) 0.0415(8) Uani 1 1 d . . .
O8 O 0.8707(5) 0.4042(2) 0.34504(9) 0.0390(8) Uani 1 1 d . . .
N1 N 0.1952(6) 0.5752(3) 0.34033(10) 0.0333(9) Uani 1 1 d D . .
H1N H 0.184(7) 0.591(3) 0.3659(7) 0.040 Uiso 1 1 d D . .
N2 N 0.5927(6) 0.3424(3) 0.41741(11) 0.0374(9) Uani 1 1 d D . .
H2N H 0.605(7) 0.4078(15) 0.4170(14) 0.045 Uiso 1 1 d D . .
N3 N 0.7123(6) 0.3744(3) 0.47779(10) 0.0372(9) Uani 1 1 d . . .
N4 N 0.8007(6) 0.5152(3) 0.52343(11) 0.0435(11) Uani 1 1 d D . .
H4N H 0.744(7) 0.510(4) 0.4989(8) 0.052 Uiso 1 1 d D . .
N5 N 0.7654(6) 0.6737(3) 0.51406(11) 0.0399(10) Uani 1 1 d . . .
N6 N 0.6462(6) 0.8032(3) 0.46341(11) 0.0400(10) Uani 1 1 d D . .
H6N H 0.660(7) 0.7373(15) 0.4618(15) 0.048 Uiso 1 1 d D . .
N7 N 0.5643(6) 0.8047(2) 0.39893(10) 0.0349(9) Uani 1 1 d . . .
N8 N 0.5767(5) 0.7066(3) 0.33431(10) 0.0336(9) Uani 1 1 d D . .
H8N H 0.615(7) 0.692(3) 0.3592(7) 0.040 Uiso 1 1 d D . .
N9 N 0.7024(5) 0.5658(2) 0.31871(10) 0.0312(8) Uani 1 1 d . . .
C1 C -0.1206(8) 0.9544(4) 0.32083(17) 0.0532(15) Uani 1 1 d . . .
H1 H -0.1422 0.9574 0.2937 0.064 Uiso 1 1 calc R . .
C2 C -0.1655(10) 1.0301(4) 0.3431(2) 0.0669(18) Uani 1 1 d . . .
H2 H -0.2209 1.0842 0.3312 0.080 Uiso 1 1 calc R . .
C3 C -0.1306(8) 1.0278(4) 0.38251(19) 0.0585(16) Uani 1 1 d . . .
H3 H -0.1610 1.0802 0.3978 0.070 Uiso 1 1 calc R . .
C4 C -0.0518(8) 0.9491(4) 0.39938(17) 0.0552(15) Uani 1 1 d . . .
H4 H -0.0263 0.9472 0.4265 0.066 Uiso 1 1 calc R . .
C5 C -0.0086(8) 0.8717(4) 0.37692(14) 0.0464(13) Uani 1 1 d . . .
H5 H 0.0456 0.8172 0.3887 0.056 Uiso 1 1 calc R . .
C6 C -0.0449(7) 0.8748(3) 0.33759(13) 0.0357(11) Uani 1 1 d . . .
C7 C 0.0032(7) 0.7946(3) 0.31188(13) 0.0361(11) Uani 1 1 d . . .
H7A H -0.1047 0.7740 0.2957 0.043 Uiso 1 1 calc R . .
H7B H 0.0953 0.8156 0.2947 0.043 Uiso 1 1 calc R . .
C8 C 0.1244(6) 0.6422(3) 0.31536(13) 0.0336(10) Uani 1 1 d . . .
C9 C 0.2760(6) 0.4894(3) 0.33072(12) 0.0324(10) Uani 1 1 d . . .
C10 C 0.2754(7) 0.4557(3) 0.29308(13) 0.0371(11) Uani 1 1 d . . .
H10 H 0.2183 0.4906 0.2723 0.044 Uiso 1 1 calc R . .
C11 C 0.3590(7) 0.3712(3) 0.28655(13) 0.0386(11) Uani 1 1 d . . .
H11 H 0.3602 0.3487 0.2609 0.046 Uiso 1 1 calc R . .
C12 C 0.4414(7) 0.3180(3) 0.31618(13) 0.0366(11) Uani 1 1 d . . .
H12 H 0.4942 0.2586 0.3111 0.044 Uiso 1 1 calc R . .
C13 C 0.4458(7) 0.3528(3) 0.35365(13) 0.0341(10) Uani 1 1 d . . .
C14 C 0.3631(6) 0.4380(3) 0.36062(12) 0.0314(10) Uani 1 1 d . . .
H14 H 0.3658 0.4617 0.3861 0.038 Uiso 1 1 calc R . .
C15 C 0.5339(6) 0.2929(3) 0.38509(12) 0.0325(10) Uani 1 1 d . . .
C16 C 0.6630(6) 0.3064(3) 0.45291(13) 0.0340(10) Uani 1 1 d . . .
C17 C 0.6788(6) 0.2100(3) 0.46209(14) 0.0372(11) Uani 1 1 d . . .
H17 H 0.6399 0.1627 0.4440 0.045 Uiso 1 1 calc R . .
C18 C 0.7522(7) 0.1863(4) 0.49808(14) 0.0440(12) Uani 1 1 d . . .
H18 H 0.7663 0.1217 0.5051 0.053 Uiso 1 1 calc R . .
C19 C 0.8061(7) 0.2566(4) 0.52429(15) 0.0465(13) Uani 1 1 d . . .
H19 H 0.8564 0.2411 0.5493 0.056 Uiso 1 1 calc R . .
C20 C 0.7845(7) 0.3498(4) 0.51297(13) 0.0422(12) Uani 1 1 d . . .
C21 C 0.8347(8) 0.4305(4) 0.53971(14) 0.0485(13) Uani 1 1 d . . .
C22 C 0.8259(7) 0.6064(4) 0.53826(13) 0.0409(12) Uani 1 1 d . . .
C23 C 0.9128(7) 0.6260(4) 0.57453(13) 0.0411(12) Uani 1 1 d . . .
H23 H 0.9606 0.5766 0.5907 0.049 Uiso 1 1 calc R . .
C24 C 0.9263(7) 0.7186(4) 0.58575(13) 0.0444(13) Uani 1 1 d . . .
H24 H 0.9827 0.7344 0.6102 0.053 Uiso 1 1 calc R . .
C25 C 0.8576(7) 0.7890(4) 0.56137(13) 0.0426(12) Uani 1 1 d . . .
H25 H 0.8632 0.8535 0.5689 0.051 Uiso 1 1 calc R . .
C26 C 0.7804(7) 0.7625(3) 0.52571(13) 0.0366(11) Uani 1 1 d . . .
C27 C 0.7099(7) 0.8376(3) 0.49795(14) 0.0383(11) Uani 1 1 d . . .
C28 C 0.5671(6) 0.8540(3) 0.43184(13) 0.0347(10) Uani 1 1 d . . .
C29 C 0.4984(7) 0.9444(3) 0.43422(14) 0.0420(12) Uani 1 1 d . . .
H29 H 0.5023 0.9768 0.4581 0.050 Uiso 1 1 calc R . .
C30 C 0.4244(8) 0.9862(3) 0.40113(15) 0.0443(12) Uani 1 1 d . . .
H30 H 0.3739 1.0478 0.4019 0.053 Uiso 1 1 calc R . .
C31 C 0.4242(7) 0.9371(3) 0.36647(14) 0.0397(11) Uani 1 1 d . . .
H31 H 0.3768 0.9650 0.3431 0.048 Uiso 1 1 calc R . .
C32 C 0.4942(6) 0.8476(3) 0.36708(12) 0.0333(10) Uani 1 1 d . . .
C33 C 0.5023(7) 0.7937(3) 0.33003(12) 0.0346(11) Uani 1 1 d . . .
C34 C 0.6126(7) 0.6415(3) 0.30560(12) 0.0332(10) Uani 1 1 d . . .
C35 C 0.5562(7) 0.6539(3) 0.26669(13) 0.0419(12) Uani 1 1 d . . .
H35 H 0.4872 0.7074 0.2582 0.050 Uiso 1 1 calc R . .
C36 C 0.6043(8) 0.5859(3) 0.24131(13) 0.0439(13) Uani 1 1 d . . .
H36 H 0.5723 0.5934 0.2146 0.053 Uiso 1 1 calc R . .
C37 C 0.6984(7) 0.5071(3) 0.25426(13) 0.0396(12) Uani 1 1 d . . .
H37 H 0.7307 0.4594 0.2369 0.048 Uiso 1 1 calc R . .
C38 C 0.7445(7) 0.4994(3) 0.29316(13) 0.0336(10) Uani 1 1 d . . .
C39 C 0.8344(7) 0.4142(3) 0.31109(12) 0.0344(11) Uani 1 1 d . . .
C40 C 0.9415(8) 0.2619(3) 0.30008(14) 0.0466(13) Uani 1 1 d . . .
H40A H 1.0608 0.2742 0.3129 0.070 Uiso 1 1 calc R . .
H40B H 0.9523 0.2164 0.2792 0.070 Uiso 1 1 calc R . .
H40C H 0.8626 0.2359 0.3187 0.070 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.345(5) . ?
O1 C7 1.436(5) . ?
O1W H1W1 0.86(2) . ?
O1W H2W1 0.846(19) . ?
O2W H1W2 0.8223 . ?
O2W H2W2 0.8749 . ?
O2 C8 1.199(5) . ?
O3 C15 1.211(5) . ?
O4 C21 1.231(6) . ?
O5 C27 1.229(6) . ?
O6 C33 1.219(5) . ?
O7 C39 1.342(5) . ?
O7 C40 1.440(6) . ?
O8 C39 1.204(5) . ?
N1 C8 1.366(6) . ?
N1 C9 1.408(6) . ?
N1 H1N 0.931(19) . ?
N2 C15 1.371(6) . ?
N2 C16 1.404(6) . ?
N2 H2N 0.93(2) . ?
N3 C16 1.329(6) . ?
N3 C20 1.348(6) . ?
N4 C21 1.342(7) . ?
N4 C22 1.398(6) . ?
N4 H4N 0.93(2) . ?
N5 C26 1.323(6) . ?
N5 C22 1.328(6) . ?
N6 C27 1.353(6) . ?
N6 C28 1.407(6) . ?
N6 H6N 0.94(2) . ?
N7 C32 1.338(6) . ?
N7 C28 1.343(6) . ?
N8 C33 1.355(6) . ?
N8 C34 1.402(6) . ?
N8 H8N 0.918(19) . ?
N9 C34 1.326(6) . ?
N9 C38 1.350(6) . ?
C1 C6 1.370(7) . ?
C1 C2 1.379(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.508(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C14 1.391(6) . ?
C9 C10 1.397(6) . ?
C10 C11 1.374(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(6) . ?
C13 C15 1.498(6) . ?
C14 H14 0.9500 . ?
C16 C17 1.405(6) . ?
C17 C18 1.373(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.505(7) . ?
C22 C23 1.405(6) . ?
C23 C24 1.369(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.506(7) . ?
C28 C29 1.382(7) . ?
C29 C30 1.375(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.370(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.506(6) . ?
C34 C35 1.402(6) . ?
C35 C36 1.374(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.493(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C7 114.3(3) . . ?
H1W1 O1W H2W1 101(4) . . ?
H1W2 O2W H2W2 107.9 . . ?
C39 O7 C40 114.5(3) . . ?
C8 N1 C9 126.8(4) . . ?
C8 N1 H1N 112(3) . . ?
C9 N1 H1N 121(3) . . ?
C15 N2 C16 128.0(4) . . ?
C15 N2 H2N 122(3) . . ?
C16 N2 H2N 110(3) . . ?
C16 N3 C20 118.7(4) . . ?
C21 N4 C22 130.7(4) . . ?
C21 N4 H4N 112(3) . . ?
C22 N4 H4N 117(3) . . ?
C26 N5 C22 118.0(4) . . ?
C27 N6 C28 127.7(4) . . ?
C27 N6 H6N 112(3) . . ?
C28 N6 H6N 120(3) . . ?
C32 N7 C28 117.0(4) . . ?
C33 N8 C34 128.1(4) . . ?
C33 N8 H8N 114(3) . . ?
C34 N8 H8N 118(3) . . ?
C34 N9 C38 118.2(4) . . ?
C6 C1 C2 120.5(5) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C1 C2 C3 120.5(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C1 C6 C5 119.6(5) . . ?
C1 C6 C7 118.3(4) . . ?
C5 C6 C7 122.0(4) . . ?
O1 C7 C6 109.0(4) . . ?
O1 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
O1 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 O1 124.0(4) . . ?
O2 C8 N1 126.7(4) . . ?
O1 C8 N1 109.3(4) . . ?
C14 C9 C10 119.7(4) . . ?
C14 C9 N1 117.1(4) . . ?
C10 C9 N1 123.2(4) . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 122.0(4) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 C15 122.7(4) . . ?
C12 C13 C15 117.7(4) . . ?
C13 C14 C9 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
O3 C15 N2 123.7(4) . . ?
O3 C15 C13 122.2(4) . . ?
N2 C15 C13 114.1(4) . . ?
N3 C16 N2 112.4(4) . . ?
N3 C16 C17 122.7(4) . . ?
N2 C16 C17 124.9(4) . . ?
C18 C17 C16 117.8(5) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 118.2(4) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
N3 C20 C19 122.4(5) . . ?
N3 C20 C21 115.6(4) . . ?
C19 C20 C21 121.9(4) . . ?
O4 C21 N4 124.7(5) . . ?
O4 C21 C20 122.6(5) . . ?
N4 C21 C20 112.6(4) . . ?
N5 C22 N4 113.4(4) . . ?
N5 C22 C23 122.9(5) . . ?
N4 C22 C23 123.7(4) . . ?
C24 C23 C22 117.7(5) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 117.9(5) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 H25 121.1 . . ?
N5 C26 C25 123.6(5) . . ?
N5 C26 C27 117.1(4) . . ?
C25 C26 C27 119.2(4) . . ?
O5 C27 N6 124.9(5) . . ?
O5 C27 C26 121.4(4) . . ?
N6 C27 C26 113.6(4) . . ?
N7 C28 C29 123.4(4) . . ?
N7 C28 N6 112.5(4) . . ?
C29 C28 N6 124.1(4) . . ?
C30 C29 C28 118.3(4) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C29 C30 C31 119.2(5) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 118.1(4) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
N7 C32 C31 123.9(4) . . ?
N7 C32 C33 116.4(4) . . ?
C31 C32 C33 119.6(4) . . ?
O6 C33 N8 125.0(4) . . ?
O6 C33 C32 120.9(4) . . ?
N8 C33 C32 114.1(4) . . ?
N9 C34 N8 113.8(4) . . ?
N9 C34 C35 122.8(4) . . ?
N8 C34 C35 123.4(4) . . ?
C36 C35 C34 117.6(5) . . ?
C36 C35 H35 121.2 . . ?
C34 C35 H35 121.2 . . ?
C35 C36 C37 120.5(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 118.1(4) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
N9 C38 C37 122.8(4) . . ?
N9 C38 C39 113.9(4) . . ?
C37 C38 C39 123.2(4) . . ?
O8 C39 O7 124.0(4) . . ?
O8 C39 C38 124.6(4) . . ?
O7 C39 C38 111.4(4) . . ?
O7 C40 H40A 109.5 . . ?
O7 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O7 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H2W1 N9 0.846(19) 2.13(3) 2.938(5) 160(5) .
O1W H2W1 O8 0.846(19) 2.59(5) 3.159(5) 126(5) .
O2W H1W2 N7 0.82 2.23 3.00(2) 156.2 .
N1 H1N O2W 0.931(19) 2.46(5) 3.14(3) 129(4) .
N2 H2N O1W 0.93(2) 2.16(3) 3.048(5) 160(5) .
N4 H4N N3 0.93(2) 2.06(5) 2.604(5) 116(4) .
N6 H6N N5 0.94(2) 2.13(5) 2.653(5) 114(4) .
N8 H8N N7 0.918(19) 2.16(5) 2.655(5) 113(4) .
N8 H8N O1W 0.918(19) 2.62(3) 3.375(5) 140(4) .
O1W H1W1 O4 0.86(2) 2.27(4) 3.038(6) 150(6) 3_766
O2W H2W2 N4 0.87 2.61 3.26(3) 132.9 3_666
N1 H1N O4 0.931(19) 2.30(3) 3.182(6) 159(4) 3_666

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        63.68
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_b460
_database_code_depnum_ccdc_archive 'CCDC 2405480'
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C Cl2, 33(H), C40 N9 O8'
_chemical_formula_sum            'C41 H33 Cl2 N9 O8'
_chemical_formula_weight         850.66
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'

_cell_length_a                   10.5465(13)
_cell_length_b                   13.7309(17)
_cell_length_c                   25.530(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3697.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    701
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.89
_cell_measurement_theta_min      2.56
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      'Not Meausred'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21883
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5124
_reflns_number_total             6511
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.537
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6511
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0842
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1078P)²+7.3990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2228
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 CH2Cl2 was refined as a disordered pair with restraints in bond lengths 
 and thermal parameters. The occupancy was fixed at 50:50 as free variable 
 refinement led to unstable convergence. 
 H atoms of the N atoms were located from differnt map and refined with 
 restraints in bond lengths and thermal parameters. DFIX were used to fix 
 the bond lengths and thermal parameters were fixed at 1.2 times of the 
 nitrogen atoms.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C1S(0.5) H1S1(0.5) H1S2(0.5) Cl1(0.5) Cl2(0.5) C2S(0.5) H2S1(0.5)
 H2S2(0.5) Cl3(0.5) Cl4(0.5)
 Fixed Uiso: C1S(0.08) H1S1(0.096) H1S2(0.096) C2S(0.08) H2S1(0.096)
 H2S2(0.096) H1N(0.037) H3N(0.031) H5N(0.031) H7N(0.041) H9N(0.034) H1(0.052)
 H2(0.05) H3(0.041) H4(0.041) H5(0.034) H7A(0.04) H7B(0.04) H10(0.031)
 H11(0.031) H12(0.033) H16(0.033) H17(0.038) H18(0.037) H22(0.032) H23(0.034)
 H24(0.039) H28(0.037) H29(0.041) H30(0.032) H34(0.035) H35(0.034) H36(0.038)
 H38(0.032) H40A(0.068) H40B(0.068) H40C(0.068)
 Fixed X: H1S1(0.8192) H1S2(0.8301) H2S1(0.6114) H2S2(0.625) H1(1.2302)
 H2(1.247) H3(1.2126) H4(1.1608) H5(1.1408) H7A(1.2405) H7B(1.0889) H10(1.1204)
 H11(1.0774) H12(1.0597) H16(1.0651) H17(1.0234) H18(0.982) H22(0.9884)
 H23(0.9775) H24(0.9613) H28(0.8971) H29(0.8699) H30(0.841) H34(0.838)
 H35(0.8178) H36(0.781) H38(0.7934) H40A(0.67) H40B(0.7556) H40C(0.8205)
 Fixed Y: H1S1(0.6944) H1S2(0.6225) H2S1(0.6368) H2S2(0.7479) H1(0.9806)
 H2(0.9535) H3(1.0849) H4(1.2377) H5(1.2587) H7A(1.1772) H7B(1.1716)
 H10(1.0314) H11(0.949) H12(0.7809) H16(0.4482) H17(0.2991) H18(0.2908)
 H22(0.4152) H23(0.4738) H24(0.643) H28(0.984) H29(1.1473) H30(1.1908)
 H34(1.1401) H35(1.1243) H36(0.9718) H38(0.8488) H40A(0.6689) H40B(0.7017)
 H40C(0.6548)
 Fixed Z: H1S1(0.0751) H1S2(0.0258) H2S1(0.0537) H2S2(0.0716) H1(-0.0693) H2(-
 0.1577) H3(-0.2159) H4(-0.1817) H5(-0.0915) H7A(-0.0002) H7B(-0.0054)
 H10(0.1745) H11(0.2525) H12(0.2529) H16(0.1719) H17(0.1318) H18(0.0423) H22(-
 0.1375) H23(-0.2242) H24(-0.2383) H28(-0.1902) H29(-0.1666) H30(-0.0786)
 H34(0.1086) H35(0.1996) H36(0.2372) H38(0.0941) H40A(0.2549) H40B(0.3036)
 H40C(0.2529)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1S C 0.8199(10) 0.6915(12) 0.0363(8) 0.080 Uiso 0.50 1 d PD A 1
H1S1 H 0.8192 0.6944 0.0751 0.096 Uiso 0.50 1 calc PR A 1
H1S2 H 0.8301 0.6225 0.0258 0.096 Uiso 0.50 1 calc PR A 1
Cl1 Cl 0.9424(8) 0.7577(4) 0.0130(2) 0.1064(14) Uani 0.50 1 d PD A 1
Cl2 Cl 0.6768(8) 0.7364(4) 0.0120(2) 0.1064(14) Uani 0.50 1 d PD A 1
C2S C 0.6289(10) 0.7036(10) 0.0411(5) 0.080 Uiso 0.50 1 d PD B 2
H2S1 H 0.6114 0.6368 0.0537 0.096 Uiso 0.50 1 calc PR B 2
H2S2 H 0.6250 0.7479 0.0716 0.096 Uiso 0.50 1 calc PR B 2
Cl3 Cl 0.5159(8) 0.7356(5) -0.0017(2) 0.1064(14) Uani 0.50 1 d PD B 2
Cl4 Cl 0.7835(8) 0.7071(5) 0.0145(2) 0.1064(14) Uani 0.50 1 d PD B 2
O1 O 1.1698(4) 1.0434(3) 0.01281(15) 0.0356(10) Uani 1 1 d . . .
O2 O 1.1378(4) 1.1131(3) 0.09192(16) 0.0372(11) Uani 1 1 d . . .
O3 O 1.0510(4) 0.6074(3) 0.20999(15) 0.0337(10) Uani 1 1 d . . .
O4 O 0.9667(4) 0.3591(3) -0.05189(16) 0.0380(11) Uani 1 1 d . . .
O5 O 0.9341(4) 0.8231(3) -0.21178(16) 0.0402(11) Uani 1 1 d . . .
O6 O 0.8233(4) 1.1596(3) 0.01953(16) 0.0367(10) Uani 1 1 d . . .
O7 O 0.7556(5) 0.7237(3) 0.16362(17) 0.0415(12) Uani 1 1 d . . .
O8 O 0.7651(4) 0.7927(3) 0.24262(15) 0.0311(10) Uani 1 1 d . . .
N1 N 1.1557(5) 0.9467(3) 0.08038(17) 0.0307(12) Uani 1 1 d D . .
H1N H 1.169(6) 0.903(3) 0.0546(17) 0.037 Uiso 1 1 d D . .
N2 N 1.1176(5) 0.8101(3) 0.12915(17) 0.0257(11) Uani 1 1 d . . .
N3 N 1.0772(5) 0.6217(3) 0.12133(17) 0.0260(11) Uani 1 1 d D . .
H3N H 1.093(6) 0.666(3) 0.0962(17) 0.031 Uiso 1 1 d D . .
N4 N 1.0342(4) 0.5241(3) 0.05177(16) 0.0237(10) Uani 1 1 d . . .
N5 N 0.9866(5) 0.5250(3) -0.05058(17) 0.0261(11) Uani 1 1 d D . .
H5N H 1.018(5) 0.573(3) -0.0307(19) 0.031 Uiso 1 1 d D . .
N6 N 0.9567(4) 0.6456(4) -0.11099(17) 0.0251(11) Uani 1 1 d . . .
N7 N 0.9051(5) 0.8333(4) -0.12280(19) 0.0345(13) Uani 1 1 d D . .
H7N H 0.893(6) 0.800(4) -0.0927(14) 0.041 Uiso 1 1 d D . .
N8 N 0.8686(4) 0.9562(4) -0.06409(18) 0.0275(11) Uani 1 1 d . . .
N9 N 0.8326(5) 0.9969(3) 0.03690(18) 0.0283(11) Uani 1 1 d D . .
H9N H 0.844(6) 0.939(2) 0.021(2) 0.034 Uiso 1 1 d D . .
C1 C 1.2142(7) 1.0335(4) -0.0924(3) 0.0433(17) Uani 1 1 d . . .
H1 H 1.2302 0.9806 -0.0693 0.052 Uiso 1 1 calc R . .
C2 C 1.2257(7) 1.0164(5) -0.1449(3) 0.0420(16) Uani 1 1 d . . .
H2 H 1.2470 0.9535 -0.1577 0.050 Uiso 1 1 calc R . .
C3 C 1.2053(6) 1.0939(5) -0.1791(2) 0.0341(15) Uani 1 1 d . . .
H3 H 1.2126 1.0849 -0.2159 0.041 Uiso 1 1 calc R . .
C4 C 1.1742(6) 1.1841(5) -0.1588(2) 0.0339(14) Uani 1 1 d . . .
H4 H 1.1608 1.2377 -0.1817 0.041 Uiso 1 1 calc R . .
C5 C 1.1624(5) 1.1964(4) -0.1050(2) 0.0282(13) Uani 1 1 d . . .
H5 H 1.1408 1.2587 -0.0915 0.034 Uiso 1 1 calc R . .
C6 C 1.1816(5) 1.1201(4) -0.0707(2) 0.0269(13) Uani 1 1 d . . .
C7 C 1.1691(6) 1.1369(4) -0.0130(2) 0.0333(14) Uani 1 1 d . . .
H7A H 1.2405 1.1772 -0.0002 0.040 Uiso 1 1 calc R . .
H7B H 1.0889 1.1716 -0.0054 0.040 Uiso 1 1 calc R . .
C8 C 1.1525(5) 1.0421(4) 0.0648(2) 0.0272(13) Uani 1 1 d . . .
C9 C 1.1283(5) 0.9068(4) 0.1298(2) 0.0268(13) Uani 1 1 d . . .
C10 C 1.1132(5) 0.9624(4) 0.1752(2) 0.0261(13) Uani 1 1 d . . .
H10 H 1.1204 1.0314 0.1745 0.031 Uiso 1 1 calc R . .
C11 C 1.0877(5) 0.9135(4) 0.2208(2) 0.0258(13) Uani 1 1 d . . .
H11 H 1.0774 0.9490 0.2525 0.031 Uiso 1 1 calc R . .
C12 C 1.0769(5) 0.8150(4) 0.2213(2) 0.0275(13) Uani 1 1 d . . .
H12 H 1.0597 0.7809 0.2529 0.033 Uiso 1 1 calc R . .
C13 C 1.0917(5) 0.7653(4) 0.1742(2) 0.0246(13) Uani 1 1 d . . .
C14 C 1.0717(5) 0.6562(4) 0.1709(2) 0.0246(12) Uani 1 1 d . . .
C15 C 1.0525(5) 0.5273(4) 0.1032(2) 0.0276(13) Uani 1 1 d . . .
C16 C 1.0501(6) 0.4441(4) 0.1353(2) 0.0273(13) Uani 1 1 d . . .
H16 H 1.0651 0.4482 0.1719 0.033 Uiso 1 1 calc R . .
C17 C 1.0249(6) 0.3569(5) 0.1114(2) 0.0321(14) Uani 1 1 d . . .
H17 H 1.0234 0.2991 0.1318 0.038 Uiso 1 1 calc R . .
C18 C 1.0019(6) 0.3510(4) 0.0586(2) 0.0306(14) Uani 1 1 d . . .
H18 H 0.9820 0.2908 0.0423 0.037 Uiso 1 1 calc R . .
C19 C 1.0091(5) 0.4365(4) 0.0302(2) 0.0254(13) Uani 1 1 d . . .
C20 C 0.9848(5) 0.4344(4) -0.0284(2) 0.0275(13) Uani 1 1 d . . .
C21 C 0.9720(6) 0.5504(4) -0.1034(2) 0.0282(13) Uani 1 1 d . . .
C22 C 0.9794(5) 0.4828(4) -0.1444(2) 0.0265(13) Uani 1 1 d . . .
H22 H 0.9884 0.4152 -0.1375 0.032 Uiso 1 1 calc R . .
C23 C 0.9733(5) 0.5176(5) -0.1954(2) 0.0280(13) Uani 1 1 d . . .
H23 H 0.9775 0.4738 -0.2242 0.034 Uiso 1 1 calc R . .
C24 C 0.9610(6) 0.6170(5) -0.2038(2) 0.0328(14) Uani 1 1 d . . .
H24 H 0.9613 0.6430 -0.2383 0.039 Uiso 1 1 calc R . .
C25 C 0.9483(5) 0.6773(4) -0.1607(2) 0.0262(13) Uani 1 1 d . . .
C26 C 0.9301(6) 0.7855(4) -0.1685(2) 0.0285(13) Uani 1 1 d . . .
C27 C 0.8860(5) 0.9328(4) -0.1142(2) 0.0290(13) Uani 1 1 d . . .
C28 C 0.8861(5) 1.0024(5) -0.1546(2) 0.0307(14) Uani 1 1 d . . .
H28 H 0.8971 0.9840 -0.1902 0.037 Uiso 1 1 calc R . .
C29 C 0.8696(6) 1.0983(5) -0.1403(2) 0.0339(14) Uani 1 1 d . . .
H29 H 0.8699 1.1473 -0.1666 0.041 Uiso 1 1 calc R . .
C30 C 0.8524(5) 1.1248(4) -0.0886(2) 0.0267(13) Uani 1 1 d . . .
H30 H 0.8410 1.1908 -0.0786 0.032 Uiso 1 1 calc R . .
C31 C 0.8527(5) 1.0500(4) -0.0520(2) 0.0247(12) Uani 1 1 d . . .
C32 C 0.8355(5) 1.0753(4) 0.0048(2) 0.0273(13) Uani 1 1 d . . .
C33 C 0.8170(5) 0.9940(4) 0.0918(2) 0.0254(13) Uani 1 1 d . . .
C34 C 0.8245(6) 1.0779(4) 0.1238(2) 0.0288(13) Uani 1 1 d . . .
H34 H 0.8380 1.1401 0.1086 0.035 Uiso 1 1 calc R . .
C35 C 0.8119(5) 1.0683(4) 0.1779(2) 0.0284(13) Uani 1 1 d . . .
H35 H 0.8178 1.1243 0.1996 0.034 Uiso 1 1 calc R . .
C36 C 0.7909(5) 0.9776(4) 0.2004(2) 0.0320(14) Uani 1 1 d . . .
H36 H 0.7810 0.9718 0.2372 0.038 Uiso 1 1 calc R . .
C37 C 0.7845(5) 0.8963(4) 0.1690(2) 0.0269(13) Uani 1 1 d . . .
C38 C 0.7978(5) 0.9055(4) 0.1153(2) 0.0268(13) Uani 1 1 d . . .
H38 H 0.7934 0.8488 0.0941 0.032 Uiso 1 1 calc R . .
C39 C 0.7661(6) 0.7954(5) 0.1901(2) 0.0285(13) Uani 1 1 d . . .
C40 C 0.7517(7) 0.6968(5) 0.2653(3) 0.0454(18) Uani 1 1 d . . .
H40A H 0.6700 0.6689 0.2549 0.068 Uiso 1 1 calc R . .
H40B H 0.7556 0.7017 0.3036 0.068 Uiso 1 1 calc R . .
H40C H 0.8205 0.6548 0.2529 0.068 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1S Cl1 1.688(8) . ?
C1S Cl2 1.745(9) . ?
C2S Cl3 1.674(9) . ?
C2S Cl4 1.767(9) . ?
O1 C7 1.443(7) . ?
O1 C8 1.339(7) . ?
O2 C8 1.206(7) . ?
O3 C14 1.222(6) . ?
O4 C20 1.210(7) . ?
O5 C26 1.220(7) . ?
O6 C32 1.224(7) . ?
O7 C39 1.200(7) . ?
O8 C39 1.341(7) . ?
O8 C40 1.446(7) . ?
N1 C8 1.370(8) . ?
N1 C9 1.406(7) . ?
N2 C9 1.332(8) . ?
N2 C13 1.333(7) . ?
N3 C14 1.353(7) . ?
N3 C15 1.401(7) . ?
N4 C15 1.327(7) . ?
N4 C19 1.348(7) . ?
N5 C20 1.368(7) . ?
N5 C21 1.401(7) . ?
N6 C21 1.332(8) . ?
N6 C25 1.345(7) . ?
N7 C26 1.365(7) . ?
N7 C27 1.398(8) . ?
N8 C27 1.333(7) . ?
N8 C31 1.335(7) . ?
N9 C32 1.353(7) . ?
N9 C33 1.412(7) . ?
C1 C2 1.366(9) . ?
C1 C6 1.356(8) . ?
C2 C3 1.394(9) . ?
C3 C4 1.381(9) . ?
C4 C5 1.390(8) . ?
C5 C6 1.380(8) . ?
C6 C7 1.498(8) . ?
C9 C10 1.398(8) . ?
C10 C11 1.371(8) . ?
C11 C12 1.358(8) . ?
C12 C13 1.390(8) . ?
C13 C14 1.516(8) . ?
C15 C16 1.407(8) . ?
C16 C17 1.370(9) . ?
C17 C18 1.371(8) . ?
C18 C19 1.382(8) . ?
C19 C20 1.518(8) . ?
C21 C22 1.401(8) . ?
C22 C23 1.389(8) . ?
C23 C24 1.388(9) . ?
C24 C25 1.383(8) . ?
C25 C26 1.511(9) . ?
C27 C28 1.406(8) . ?
C28 C29 1.378(9) . ?
C29 C30 1.381(9) . ?
C30 C31 1.389(8) . ?
C31 C32 1.502(8) . ?
C33 C34 1.414(8) . ?
C33 C38 1.370(8) . ?
C34 C35 1.393(8) . ?
C35 C36 1.388(8) . ?
C36 C37 1.375(8) . ?
C37 C38 1.384(8) . ?
C37 C39 1.499(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C1S Cl2 110.2(6) . . ?
Cl3 C2S Cl4 113.5(8) . . ?
C8 O1 C7 117.6(5) . . ?
C39 O8 C40 115.3(5) . . ?
C8 N1 C9 129.0(5) . . ?
C9 N2 C13 117.8(5) . . ?
C14 N3 C15 128.8(5) . . ?
C15 N4 C19 117.4(5) . . ?
C20 N5 C21 128.6(5) . . ?
C21 N6 C25 117.6(5) . . ?
C26 N7 C27 129.1(5) . . ?
C27 N8 C31 118.2(5) . . ?
C32 N9 C33 128.8(5) . . ?
C6 C1 C2 125.0(6) . . ?
C1 C2 C3 118.0(6) . . ?
C4 C3 C2 119.1(6) . . ?
C3 C4 C5 120.1(6) . . ?
C6 C5 C4 121.4(6) . . ?
C1 C6 C5 116.4(5) . . ?
C1 C6 C7 124.0(5) . . ?
C5 C6 C7 119.6(5) . . ?
O1 C7 C6 108.2(5) . . ?
O1 C8 N1 107.3(5) . . ?
O2 C8 O1 125.2(5) . . ?
O2 C8 N1 127.5(5) . . ?
N2 C9 N1 113.3(5) . . ?
N2 C9 C10 123.1(5) . . ?
C10 C9 N1 123.7(5) . . ?
C11 C10 C9 117.3(5) . . ?
C12 C11 C10 120.8(5) . . ?
C11 C12 C13 118.2(5) . . ?
N2 C13 C12 122.9(5) . . ?
N2 C13 C14 115.9(5) . . ?
C12 C13 C14 121.2(5) . . ?
O3 C14 N3 125.4(5) . . ?
O3 C14 C13 121.5(5) . . ?
N3 C14 C13 113.1(5) . . ?
N3 C15 C16 124.1(5) . . ?
N4 C15 N3 112.6(5) . . ?
N4 C15 C16 123.2(6) . . ?
C17 C16 C15 116.9(5) . . ?
C16 C17 C18 121.6(6) . . ?
C17 C18 C19 117.1(6) . . ?
N4 C19 C18 123.7(5) . . ?
N4 C19 C20 116.9(5) . . ?
C18 C19 C20 119.4(5) . . ?
O4 C20 N5 124.9(5) . . ?
O4 C20 C19 122.2(5) . . ?
N5 C20 C19 112.9(5) . . ?
N5 C21 C22 123.2(5) . . ?
N6 C21 N5 113.4(5) . . ?
N6 C21 C22 123.3(5) . . ?
C23 C22 C21 118.0(5) . . ?
C24 C23 C22 119.2(5) . . ?
C25 C24 C23 118.3(5) . . ?
N6 C25 C24 123.4(6) . . ?
N6 C25 C26 116.8(5) . . ?
C24 C25 C26 119.7(5) . . ?
O5 C26 N7 125.3(6) . . ?
O5 C26 C25 122.1(5) . . ?
N7 C26 C25 112.6(5) . . ?
N7 C27 C28 123.3(5) . . ?
N8 C27 N7 114.0(5) . . ?
N8 C27 C28 122.7(6) . . ?
C29 C28 C27 117.1(6) . . ?
C28 C29 C30 121.4(6) . . ?
C29 C30 C31 116.7(5) . . ?
N8 C31 C30 123.8(5) . . ?
N8 C31 C32 117.6(5) . . ?
C30 C31 C32 118.6(5) . . ?
O6 C32 N9 124.3(6) . . ?
O6 C32 C31 121.9(5) . . ?
N9 C32 C31 113.8(5) . . ?
N9 C33 C34 122.9(5) . . ?
C38 C33 N9 118.5(5) . . ?
C38 C33 C34 118.5(5) . . ?
C35 C34 C33 119.4(5) . . ?
C36 C35 C34 120.6(5) . . ?
C37 C36 C35 119.7(6) . . ?
C36 C37 C38 119.8(6) . . ?
C36 C37 C39 123.2(5) . . ?
C38 C37 C39 116.9(5) . . ?
C33 C38 C37 122.0(5) . . ?
O7 C39 O8 122.7(6) . . ?
O7 C39 C37 124.6(5) . . ?
O8 C39 C37 112.7(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N N2 0.897(11) 2.17(6) 2.631(7) 111(5) .
N9 H9N N8 0.897(11) 2.20(6) 2.666(6) 112(5) .

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lth23m
_database_code_depnum_ccdc_archive 'CCDC 2405739'
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H46.50 N9 O10.75 S2.50'
_chemical_formula_iupac          ?
_chemical_formula_weight         965.56

_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                   53.511(3)
_cell_length_b                   13.7997(6)
_cell_length_c                   26.0348(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.6479(15)
_cell_angle_gamma                90
_cell_volume                     18512.5(15)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6994
_cell_measurement_theta_min      2.3715
_cell_measurement_theta_max      24.4077
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8088

_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            88449
_diffrn_reflns_av_R_equivalents  0.1708
_diffrn_reflns_av_unetI/netI     0.1259
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32

_refine_special_details          
;
;

_reflns_number_total             18220
_reflns_number_gt                9479
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2933
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.030
_refine_ls_number_reflns         18220
_refine_ls_number_parameters     1302
_refine_ls_number_restraints     297
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1239P)²+106.9805P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.459
_refine_diff_density_min         -0.996
_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       'APEX3 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'

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
C C1 0.59381(11) 0.2903(4) 0.3162(2) 0.0267(12) Uani d . . . 1.0 . .
C C2 0.57372(11) 0.3673(4) 0.3149(2) 0.0256(12) Uani d . . . 1.0 . .
C C3 0.54860(12) 0.3371(4) 0.3088(3) 0.0360(14) Uani d . . . 1.0 . .
H H3 0.544174 0.270311 0.305195 0.043 Uiso calc U . R 1.0 . .
C C4 0.52999(12) 0.4069(4) 0.3081(3) 0.0407(16) Uani d . . . 1.0 . .
H H4 0.512513 0.388428 0.30457 0.049 Uiso calc U . R 1.0 . .
C C5 0.53683(12) 0.5033(4) 0.3124(3) 0.0414(16) Uani d . . . 1.0 . .
H H5 0.524242 0.552211 0.311743 0.05 Uiso calc U . R 1.0 . .
C C6 0.56290(11) 0.5276(4) 0.3179(2) 0.0287(13) Uani d . . . 1.0 . .
C C7 0.55927(12) 0.7039(4) 0.3314(2) 0.0326(14) Uani d . . . 1.0 . .
C C8 0.57407(12) 0.7968(4) 0.3358(2) 0.0324(14) Uani d . . . 1.0 . .
C C9 0.55990(12) 0.8818(4) 0.3183(2) 0.0352(14) Uani d . . . 1.0 . .
H H9 0.54168 0.878965 0.302806 0.042 Uiso calc U . R 1.0 . .
C C10 0.57270(13) 0.9693(4) 0.3237(3) 0.0387(15) Uani d . . . 1.0 . .
H H10 0.563047 1.026565 0.31169 0.046 Uiso calc U . R 1.0 . .
C C11 0.59897(12) 0.9763(4) 0.3460(2) 0.0330(14) Uani d . . . 1.0 . .
H H11 0.607347 1.037593 0.349854 0.04 Uiso calc U . R 1.0 . .
C C12 0.61318(12) 0.8920(4) 0.3631(2) 0.0299(13) Uani d . . . 1.0 . .
C C13 0.60050(11) 0.8024(4) 0.3582(2) 0.0280(13) Uani d . . . 1.0 . .
H H13 0.610141 0.745199 0.370413 0.034 Uiso calc U . R 1.0 . .
C C14 0.65670(12) 0.9668(4) 0.3977(2) 0.0276(13) Uani d . . . 1.0 . .
C C15 0.68484(12) 0.9393(4) 0.4086(2) 0.0282(13) Uani d . . . 1.0 . .
C C16 0.70349(12) 1.0113(4) 0.4136(2) 0.0323(14) Uani d . . . 1.0 . .
H H16 0.699053 1.077877 0.413826 0.039 Uiso calc U . R 1.0 . .
C C17 0.72871(13) 0.9825(4) 0.4182(2) 0.0366(15) Uani d . . . 1.0 . .
H H17 0.741865 1.029934 0.420863 0.044 Uiso calc U . R 1.0 . .
C C18 0.73496(12) 0.8856(4) 0.4188(2) 0.0330(14) Uani d . . . 1.0 . .
H H18 0.752117 0.864979 0.420657 0.04 Uiso calc U . R 1.0 . .
C C19 0.71502(11) 0.8185(4) 0.4167(2) 0.0275(13) Uani d . . . 1.0 . .
C C20 0.74106(12) 0.6666(4) 0.4294(2) 0.0342(14) Uani d . . . 1.0 . .
C C21 0.73800(12) 0.5624(4) 0.4422(2) 0.0305(13) Uani d . . . 1.0 . .
C C22 0.75876(12) 0.4993(5) 0.4482(2) 0.0370(15) Uani d . . . 1.0 . .
H H22 0.774625 0.520027 0.44205 0.044 Uiso calc U . R 1.0 . .
C C23 0.75561(13) 0.4055(4) 0.4634(2) 0.0373(15) Uani d . . . 1.0 . .
H H23 0.769659 0.361093 0.469298 0.045 Uiso calc U . R 1.0 . .
C C24 0.73233(13) 0.3764(4) 0.4701(2) 0.0361(15) Uani d . . . 1.0 . .
H H24 0.729928 0.311735 0.480446 0.043 Uiso calc U . R 1.0 . .
C C25 0.71201(12) 0.4439(4) 0.4615(2) 0.0302(13) Uani d . . . 1.0 . .
C C26 0.67589(12) 0.3344(4) 0.4625(2) 0.0325(14) Uani d . . . 1.0 . .
C C27 0.64723(12) 0.3390(4) 0.4586(2) 0.0317(13) Uani d . . . 1.0 . .
C C28 0.63277(12) 0.2546(4) 0.4513(2) 0.0333(14) Uani d . . . 1.0 . .
H H28 0.640531 0.192975 0.450187 0.04 Uiso calc U . R 1.0 . .
C C29 0.60623(13) 0.2644(4) 0.4457(2) 0.0375(15) Uani d . . . 1.0 . .
H H29 0.595492 0.208489 0.440535 0.045 Uiso calc U . R 1.0 . .
C C30 0.59550(13) 0.3542(4) 0.4476(2) 0.0383(15) Uani d . . . 1.0 . .
H H30 0.577421 0.361397 0.443589 0.046 Uiso calc U . R 1.0 . .
C C31 0.61208(12) 0.4352(4) 0.4557(2) 0.0313(13) Uani d . . . 1.0 . .
C C32 0.58009(13) 0.5611(5) 0.4608(2) 0.0382(15) Uani d . . . 1.0 . .
C C33 0.55603(13) 0.7017(5) 0.4706(3) 0.0448(17) Uani d . . . 1.0 . .
H H33A 0.54856 0.660734 0.493943 0.054 Uiso calc U . R 1.0 . .
H H33B 0.543112 0.707586 0.435446 0.054 Uiso calc U . R 1.0 . .
C C34 0.56277(13) 0.8000(5) 0.4951(3) 0.0405(16) Uani d . . . 1.0 . .
C C35 0.57490(17) 0.8702(5) 0.4720(3) 0.063(2) Uani d . . . 1.0 . .
H H35 0.579322 0.855448 0.4399 0.075 Uiso calc U . R 1.0 . .
C C36 0.58069(19) 0.9605(6) 0.4944(4) 0.074(3) Uani d . . . 1.0 . .
H H36 0.588604 1.007624 0.477222 0.088 Uiso calc U . R 1.0 . .
C C37 0.57510(17) 0.9827(5) 0.5412(4) 0.065(2) Uani d . . . 1.0 . .
H H37 0.578837 1.045347 0.556443 0.078 Uiso calc U . R 1.0 . .
C C38 0.56412(18) 0.9140(5) 0.5656(3) 0.064(2) Uani d . . . 1.0 . .
H H38 0.560463 0.928289 0.598577 0.076 Uiso calc U . R 1.0 . .
C C39 0.55826(16) 0.8236(5) 0.5427(3) 0.055(2) Uani d . . . 1.0 . .
H H39 0.550846 0.776321 0.560701 0.066 Uiso calc U . R 1.0 . .
C C40 0.71863(13) 0.2194(4) 0.3420(3) 0.0411(16) Uani d . . . 1.0 . .
H H40A 0.713378 0.229227 0.374841 0.062 Uiso calc U . R 1.0 . .
H H40B 0.73236 0.170286 0.348068 0.062 Uiso calc U . R 1.0 . .
H H40C 0.703664 0.197419 0.313558 0.062 Uiso calc U . R 1.0 . .
C C41 0.71225(12) 0.3864(4) 0.3227(2) 0.0297(13) Uani d . . . 1.0 . .
C C42 0.72311(11) 0.4758(4) 0.3042(2) 0.0254(12) Uani d . . . 1.0 . .
C C43 0.74605(11) 0.4748(4) 0.2893(2) 0.0305(13) Uani d . . . 1.0 . .
H H43 0.756194 0.417507 0.292195 0.037 Uiso calc U . R 1.0 . .
C C44 0.75368(11) 0.5600(4) 0.2700(2) 0.0316(13) Uani d . . . 1.0 . .
H H44 0.769327 0.561773 0.259442 0.038 Uiso calc U . R 1.0 . .
C C45 0.73874(11) 0.6421(4) 0.2662(2) 0.0282(13) Uani d . . . 1.0 . .
H H45 0.743599 0.700939 0.252572 0.034 Uiso calc U . R 1.0 . .
C C46 0.71617(11) 0.6356(4) 0.2830(2) 0.0261(12) Uani d . . . 1.0 . .
C C47 0.70230(11) 0.8085(4) 0.2712(2) 0.0259(12) Uani d . . . 1.0 . .
C C48 0.67904(10) 0.8708(4) 0.2662(2) 0.0230(11) Uani d . . . 1.0 . .
C C49 0.68253(11) 0.9673(4) 0.2804(2) 0.0240(12) Uani d . . . 1.0 . .
H H49 0.699522 0.99291 0.293901 0.029 Uiso calc U . R 1.0 . .
C C50 0.66114(11) 1.0261(4) 0.2748(2) 0.0253(12) Uani d . . . 1.0 . .
H H50 0.663649 1.092489 0.284508 0.03 Uiso calc U . R 1.0 . .
C C51 0.63611(11) 0.9912(4) 0.2556(2) 0.0264(12) Uani d . . . 1.0 . .
H H51 0.621615 1.032919 0.251969 0.032 Uiso calc U . R 1.0 . .
C C52 0.63256(11) 0.8931(4) 0.2416(2) 0.0252(12) Uani d . . . 1.0 . .
C C53 0.65420(10) 0.8336(4) 0.2467(2) 0.0229(12) Uani d . . . 1.0 . .
H H53 0.651899 0.767358 0.236657 0.028 Uiso calc U . R 1.0 . .
C C54 0.58485(11) 0.8901(4) 0.2020(2) 0.0284(13) Uani d . . . 1.0 . .
C C55 0.56308(11) 0.8181(4) 0.1912(2) 0.0281(13) Uani d . . . 1.0 . .
C C56 0.53769(12) 0.8501(5) 0.1824(3) 0.0446(17) Uani d . . . 1.0 . .
H H56 0.533586 0.917241 0.180825 0.054 Uiso calc U . R 1.0 . .
C C57 0.51864(13) 0.7801(5) 0.1759(3) 0.0514(19) Uani d . . . 1.0 . .
H H57 0.501055 0.799112 0.170559 0.062 Uiso calc U . R 1.0 . .
C C58 0.52484(12) 0.6831(4) 0.1770(3) 0.0411(16) Uani d . . . 1.0 . .
H H58 0.511777 0.634904 0.17282 0.049 Uiso calc U . R 1.0 . .
C C59 0.55063(11) 0.6577(4) 0.1845(2) 0.0319(13) Uani d . . . 1.0 . .
C C60 0.54623(12) 0.4795(4) 0.1753(2) 0.0339(14) Uani d . . . 1.0 . .
C C61 0.56246(11) 0.3898(4) 0.1775(2) 0.0294(13) Uani d . . . 1.0 . .
C C62 0.55161(13) 0.2995(4) 0.1811(2) 0.0373(15) Uani d . . . 1.0 . .
H H62 0.53394 0.293679 0.181244 0.045 Uiso calc U . R 1.0 . .
C C63 0.56688(13) 0.2194(4) 0.1844(2) 0.0392(16) Uani d . . . 1.0 . .
H H63 0.559983 0.157029 0.187877 0.047 Uiso calc U . R 1.0 . .
C C64 0.59242(13) 0.2285(4) 0.1826(2) 0.0370(15) Uani d . . . 1.0 . .
H H64 0.603209 0.173405 0.183911 0.044 Uiso calc U . R 1.0 . .
C C65 0.60162(12) 0.3220(4) 0.1787(2) 0.0306(13) Uani d . . . 1.0 . .
C C66 0.64775(12) 0.2813(4) 0.1835(2) 0.0319(14) Uani d . . . 1.0 . .
C C67 0.67198(11) 0.3303(4) 0.1770(2) 0.0294(13) Uani d . . . 1.0 . .
C C68 0.69365(12) 0.2754(4) 0.1788(2) 0.0325(14) Uani d . . . 1.0 . .
H H68 0.694152 0.207952 0.18641 0.039 Uiso calc U . R 1.0 . .
C C69 0.71491(12) 0.3232(4) 0.1689(2) 0.0354(14) Uani d . . . 1.0 . .
H H69 0.730199 0.287903 0.169208 0.042 Uiso calc U . R 1.0 . .
C C70 0.71377(11) 0.4197(4) 0.1588(2) 0.0313(13) Uani d . . . 1.0 . .
H H70 0.728134 0.452683 0.152001 0.038 Uiso calc U . R 1.0 . .
C C71 0.69082(11) 0.4700(4) 0.1585(2) 0.0286(13) Uani d . . . 1.0 . .
C C72 0.70231(12) 0.6307(4) 0.1309(2) 0.0329(14) Uani d . . . 1.0 . .
C C73 0.70428(12) 0.7944(4) 0.1035(3) 0.0359(14) Uani d . . . 1.0 . .
H H73A 0.706934 0.772389 0.069142 0.043 Uiso calc U . R 1.0 . .
H H73B 0.721357 0.810636 0.128084 0.043 Uiso calc U . R 1.0 . .
C C74 0.68664(12) 0.8800(4) 0.0952(2) 0.0306(13) Uani d . . . 1.0 . .
C C75 0.68287(13) 0.9297(4) 0.1392(2) 0.0353(14) Uani d . . . 1.0 . .
H H75 0.693022 0.913654 0.17412 0.042 Uiso calc U . R 1.0 . .
C C76 0.66448(14) 1.0018(4) 0.1323(3) 0.0405(16) Uani d . . . 1.0 . .
H H76 0.661707 1.034338 0.162474 0.049 Uiso calc U . R 1.0 . .
C C77 0.65024(14) 1.0268(4) 0.0823(3) 0.0447(17) Uani d . . . 1.0 . .
H H77 0.637377 1.075818 0.077795 0.054 Uiso calc U . R 1.0 . .
C C78 0.65445(14) 0.9808(4) 0.0378(3) 0.0423(16) Uani d . . . 1.0 . .
H H78 0.644885 0.999658 0.002939 0.051 Uiso calc U . R 1.0 . .
C C79 0.67254(12) 0.9080(4) 0.0447(2) 0.0344(14) Uani d . . . 1.0 . .
H H79 0.6754 0.876376 0.01435 0.041 Uiso calc U . R 1.0 . .
C C82 0.64027(13) 0.5139(5) 0.2576(2) 0.0426(16) Uani d . . . 1.0 . .
H H82A 0.625618 0.473818 0.260678 0.064 Uiso calc U . R 1.0 . .
H H82B 0.656145 0.474772 0.266295 0.064 Uiso calc U . R 1.0 . .
H H82C 0.636929 0.538242 0.220999 0.064 Uiso calc U . R 1.0 . .
C C83 0.64871(14) 0.5435(4) 0.3619(2) 0.0405(16) Uani d . . . 1.0 . .
H H83A 0.651518 0.587907 0.392268 0.061 Uiso calc U . R 1.0 . .
H H83B 0.66388 0.501306 0.366369 0.061 Uiso calc U . R 1.0 . .
H H83C 0.633294 0.503828 0.359998 0.061 Uiso calc U . R 1.0 . .
C C84 0.59422(16) 0.6114(6) 0.0854(3) 0.063(2) Uani d . . . 1.0 . .
H H84A 0.595847 0.540634 0.087029 0.094 Uiso calc U . R 1.0 . .
H H84B 0.583149 0.630587 0.050433 0.094 Uiso calc U . R 1.0 . .
H H84C 0.586446 0.633775 0.113359 0.094 Uiso calc U . R 1.0 . .
C C85 0.61612(16) 0.7864(5) 0.0911(3) 0.0521(19) Uani d . . . 1.0 . .
H H85A 0.608636 0.802287 0.120515 0.078 Uiso calc U . R 1.0 . .
H H85B 0.603203 0.798125 0.057023 0.078 Uiso calc U . R 1.0 . .
H H85C 0.631384 0.82715 0.093405 0.078 Uiso calc U . R 1.0 . .
C C90 0.63696(11) 0.2542(4) 0.3195(2) 0.0325(14) Uani d . . . 1.0 . .
H H90A 0.637624 0.208025 0.348493 0.049 Uiso calc U . R 1.0 . .
H H90B 0.653886 0.285761 0.325185 0.049 Uiso calc U . R 1.0 . .
H H90C 0.632663 0.219655 0.285377 0.049 Uiso calc U . R 1.0 . .
N N1 0.58121(9) 0.4602(3) 0.31856(18) 0.0265(10) Uani d . . . 1.0 . .
N N2 0.57222(9) 0.6230(3) 0.32232(19) 0.0297(11) Uani d . . . 1.0 . .
H H2 0.587995 0.63169 0.318952 0.036 Uiso calc U . R 1.0 . .
N N3 0.64038(10) 0.8905(3) 0.38295(19) 0.0317(11) Uani d . . . 1.0 . .
H H3A 0.647699 0.832915 0.386204 0.038 Uiso calc U . R 1.0 . .
N N4 0.69042(9) 0.8441(3) 0.41033(17) 0.0251(10) Uani d . . . 1.0 . .
N N5 0.71868(10) 0.7190(3) 0.42175(19) 0.0305(11) Uani d . . . 1.0 . .
H H5A 0.704566 0.684787 0.419694 0.037 Uiso calc U . R 1.0 . .
N N6 0.71495(9) 0.5356(3) 0.44886(18) 0.0271(10) Uani d . . . 1.0 . .
N N7 0.68730(10) 0.4223(3) 0.4660(2) 0.0343(12) Uani d . . . 1.0 . .
H H7 0.678028 0.471669 0.471863 0.041 Uiso calc U . R 1.0 . .
N N8 0.63739(10) 0.4275(3) 0.46103(19) 0.0301(11) Uani d . . . 1.0 . .
N N9 0.60374(10) 0.5308(3) 0.4575(2) 0.0332(12) Uani d . . . 1.0 . .
H H9A 0.615069 0.576447 0.45641 0.04 Uiso calc U . R 1.0 . .
N N10 0.70829(9) 0.5549(3) 0.30166(17) 0.0232(10) Uani d . . . 1.0 . .
N N11 0.69900(9) 0.7129(3) 0.28071(18) 0.0264(10) Uani d . . . 1.0 . .
H H11A 0.68395 0.697732 0.286168 0.032 Uiso calc U . R 1.0 . .
N N12 0.60832(9) 0.8483(3) 0.22429(19) 0.0283(11) Uani d . . . 1.0 . .
H H12 0.608206 0.784995 0.228325 0.034 Uiso calc U . R 1.0 . .
N N13 0.56967(9) 0.7244(3) 0.19190(19) 0.0289(11) Uani d . . . 1.0 . .
N N14 0.55992(9) 0.5630(3) 0.18536(19) 0.0297(11) Uani d . . . 1.0 . .
H H14 0.576907 0.556797 0.193472 0.036 Uiso calc U . R 1.0 . .
N N15 0.58727(9) 0.4018(3) 0.17642(18) 0.0296(11) Uani d . . . 1.0 . .
N N16 0.62717(9) 0.3424(3) 0.1758(2) 0.0311(11) Uani d . . . 1.0 . .
H H16A 0.630087 0.402646 0.168034 0.037 Uiso calc U . R 1.0 . .
N N17 0.67021(9) 0.4252(3) 0.16693(18) 0.0294(11) Uani d . . . 1.0 . .
N N18 0.68707(9) 0.5692(3) 0.15025(19) 0.0317(11) Uani d . . . 1.0 . .
H H18A 0.67354 0.594743 0.158283 0.038 Uiso calc U . R 1.0 . .
O O1 0.58891(8) 0.2051(3) 0.31555(17) 0.0356(10) Uani d . . . 1.0 . .
O O2 0.61727(7) 0.3268(3) 0.31889(15) 0.0290(9) Uani d . . . 1.0 . .
O O3 0.53733(8) 0.7022(3) 0.33595(19) 0.0422(11) Uani d . . . 1.0 . .
O O4 0.65006(8) 1.0503(3) 0.40172(16) 0.0349(10) Uani d . . . 1.0 . .
O O5 0.76166(9) 0.7003(3) 0.4263(2) 0.0511(13) Uani d . . . 1.0 . .
O O6 0.68714(9) 0.2568(3) 0.46221(17) 0.0385(10) Uani d . . . 1.0 . .
O O7 0.56192(9) 0.5099(3) 0.4621(2) 0.0503(12) Uani d . . . 1.0 . .
O O8 0.58017(8) 0.6582(3) 0.46437(18) 0.0411(11) Uani d . . . 1.0 . .
O O9 0.69197(8) 0.3820(3) 0.33317(19) 0.0429(11) Uani d . . . 1.0 . .
O O10 0.72827(8) 0.3100(3) 0.32624(16) 0.0325(9) Uani d . . . 1.0 . .
O O11 0.72297(7) 0.8421(3) 0.26812(17) 0.0330(9) Uani d . . . 1.0 . .
O O12 0.58138(8) 0.9764(3) 0.19216(16) 0.0343(10) Uani d . . . 1.0 . .
O O13 0.52274(8) 0.4741(3) 0.1659(2) 0.0475(12) Uani d . . . 1.0 . .
O O14 0.64724(9) 0.1954(3) 0.19345(17) 0.0385(10) Uani d . . . 1.0 . .
O O15 0.72204(8) 0.6114(3) 0.11877(18) 0.0392(10) Uani d . . . 1.0 . .
O O16 0.69125(8) 0.7188(3) 0.12664(17) 0.0358(10) Uani d . . . 1.0 . .
C C80 0.68081(13) 0.7507(7) 0.5308(3) 0.076(3) Uani d . . D 1.0 . .
H H80A 0.685545 0.684121 0.542549 0.114 Uiso calc U . R 1.0 . .
H H80B 0.68477 0.793936 0.561818 0.114 Uiso calc U . R 1.0 . .
H H80C 0.690708 0.77102 0.50601 0.114 Uiso calc U . R 1.0 . .
C C81 0.63551(14) 0.7133(5) 0.5521(2) 0.0476(17) Uani d . . D 1.0 . .
H H81A 0.616498 0.712271 0.541241 0.071 Uiso calc U . R 1.0 . .
H H81B 0.641575 0.756294 0.582904 0.071 Uiso calc U . R 1.0 . .
H H81C 0.642076 0.647595 0.561785 0.071 Uiso calc U . R 1.0 . .
O O17 0.64181(8) 0.6779(3) 0.45617(16) 0.0390(10) Uani d . . D 1.0 . .
S S1 0.64714(4) 0.75624(11) 0.49828(6) 0.0436(4) Uani d . . D 1.0 . .
C C86 0.4912(3) -0.0126(9) 0.0744(6) 0.111(5) Uani d U P D 0.673(6) A 1
H H86A 0.507677 -0.046055 0.07731 0.167 Uiso calc U P R 0.673(6) A 1
H H86B 0.482208 -0.002352 0.036715 0.167 Uiso calc U P R 0.673(6) A 1
H H86C 0.480312 -0.052257 0.091023 0.167 Uiso calc U P R 0.673(6) A 1
C C87 0.4641(2) 0.1335(12) 0.1026(7) 0.104(5) Uani d U P D 0.673(6) A 1
H H87A 0.463469 0.185637 0.127785 0.156 Uiso calc U P R 0.673(6) A 1
H H87B 0.455075 0.076373 0.110955 0.156 Uiso calc U P R 0.673(6) A 1
H H87C 0.455723 0.155113 0.066205 0.156 Uiso calc U P R 0.673(6) A 1
O O20 0.5099(3) 0.0756(9) 0.1666(4) 0.138(5) Uani d U P D 0.673(6) A 1
S S4 0.49743(9) 0.1030(3) 0.1080(2) 0.0958(15) Uani d U P D 0.673(6) A 1
C C86A 0.4919(7) 0.045(3) 0.0618(8) 0.127(7) Uani d U P D 0.327(6) A 2
H H86D 0.51013 0.028616 0.065911 0.191 Uiso calc U P R 0.327(6) A 2
H H86E 0.488347 0.109896 0.045856 0.191 Uiso calc U P R 0.327(6) A 2
H H86F 0.480732 -0.002379 0.038523 0.191 Uiso calc U P R 0.327(6) A 2
C C87A 0.4533(4) 0.096(3) 0.1042(15) 0.119(8) Uani d U P D 0.327(6) A 2
H H87D 0.450197 0.137375 0.132574 0.179 Uiso calc U P R 0.327(6) A 2
H H87E 0.440434 0.044385 0.095926 0.179 Uiso calc U P R 0.327(6) A 2
H H87F 0.45199 0.1358 0.072207 0.179 Uiso calc U P R 0.327(6) A 2
O O20A 0.5028(5) 0.1236(17) 0.1590(10) 0.143(7) Uani d U P D 0.327(6) A 2
S S4A 0.4854(2) 0.0447(8) 0.1260(4) 0.112(3) Uiso d U P D 0.327(6) A 2
C C88 0.5231(4) 0.5987(11) 1.0389(6) 0.121(5) Uani d U P D 0.606(8) B 1
H H88A 0.534007 0.612353 1.074884 0.182 Uiso calc U P R 0.606(8) B 1
H H88B 0.531551 0.550184 1.021861 0.182 Uiso calc U P R 0.606(8) B 1
H H88C 0.506225 0.573781 1.041128 0.182 Uiso calc U P R 0.606(8) B 1
C C89 0.5097(4) 0.6496(14) 0.9355(5) 0.138(7) Uani d U P D 0.606(8) B 1
H H89A 0.507769 0.698837 0.907542 0.207 Uiso calc U P R 0.606(8) B 1
H H89B 0.493324 0.614431 0.930509 0.207 Uiso calc U P R 0.606(8) B 1
H H89C 0.523442 0.604013 0.93326 0.207 Uiso calc U P R 0.606(8) B 1
O O21 0.5452(3) 0.7545(13) 1.0065(8) 0.145(6) Uani d U P D 0.606(8) B 1
S S5 0.51826(16) 0.7077(6) 1.0003(3) 0.146(3) Uani d U P D 0.606(8) B 1
C C88A 0.5157(5) 0.759(2) 1.0422(12) 0.137(7) Uani d U P D 0.394(8) B 2
H H88D 0.51127 0.814151 1.017763 0.206 Uiso calc U P R 0.394(8) B 2
H H88E 0.524951 0.781973 1.077829 0.206 Uiso calc U P R 0.394(8) B 2
H H88F 0.499767 0.725561 1.04387 0.206 Uiso calc U P R 0.394(8) B 2
C C89A 0.5117(5) 0.628(2) 0.9626(11) 0.145(6) Uani d U P D 0.394(8) B 2
H H89D 0.498708 0.677865 0.948045 0.217 Uiso calc U P R 0.394(8) B 2
H H89E 0.503238 0.572271 0.974335 0.217 Uiso calc U P R 0.394(8) B 2
H H89F 0.519848 0.606953 0.934966 0.217 Uiso calc U P R 0.394(8) B 2
O O21A 0.5530(5) 0.7469(18) 0.9959(11) 0.121(5) Uani d U P D 0.394(8) B 2
S S5A 0.5360(3) 0.6764(10) 1.0185(5) 0.160(3) Uani d U P D 0.394(8) B 2
O O18 0.61856(9) 0.6620(3) 0.2891(2) 0.0484(12) Uani d . . . 1.0 . .
O O19 0.63925(8) 0.6455(3) 0.15401(16) 0.0360(10) Uani d . . . 1.0 . .
O O22 0.5 0.1869(10) 0.25 0.095(5) Uani d TU P S 0.673(6) A 1
H H22A 0.500268 0.151092 0.277394 0.142 Uiso d U P R 0.673(6) A 1
O O23 0.5 -0.012(3) 0.25 0.121(12) Uani d TU P S 0.327(6) A 2
H H23A 0.505702 0.023002 0.283513 0.181 Uiso d U P R 0.327(6) A 2
S S2 0.64403(3) 0.61157(11) 0.30179(7) 0.0397(4) Uani d . . . 1.0 . .
S S3 0.62533(3) 0.66401(11) 0.09533(6) 0.0390(4) Uani d . . . 1.0 . .


_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
C1 O1 . 1.204(6) ?
C1 O2 . 1.337(7) ?
C1 C2 . 1.506(8) ?
C2 N1 . 1.339(7) ?
C2 C3 . 1.375(8) ?
C3 C4 . 1.382(8) ?
C3 H3 . 0.95 ?
C4 C5 . 1.376(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.404(8) ?
C5 H5 . 0.95 ?
C6 N1 . 1.347(7) ?
C6 N2 . 1.402(7) ?
C7 O3 . 1.212(7) ?
C7 N2 . 1.368(7) ?
C7 C8 . 1.495(8) ?
C8 C13 . 1.379(8) ?
C8 C9 . 1.404(8) ?
C9 C10 . 1.376(8) ?
C9 H9 . 0.95 ?
C10 C11 . 1.372(9) ?
C10 H10 . 0.95 ?
C11 C12 . 1.395(8) ?
C11 H11 . 0.95 ?
C12 C13 . 1.399(8) ?
C12 N3 . 1.407(8) ?
C13 H13 . 0.95 ?
C14 O4 . 1.219(6) ?
C14 N3 . 1.355(7) ?
C14 C15 . 1.504(8) ?
C15 N4 . 1.344(7) ?
C15 C16 . 1.389(8) ?
C16 C17 . 1.381(9) ?
C16 H16 . 0.95 ?
C17 C18 . 1.377(8) ?
C17 H17 . 0.95 ?
C18 C19 . 1.402(8) ?
C18 H18 . 0.95 ?
C19 N4 . 1.330(7) ?
C19 N5 . 1.388(7) ?
C20 O5 . 1.219(7) ?
C20 N5 . 1.367(8) ?
C20 C21 . 1.495(8) ?
C21 N6 . 1.343(7) ?
C21 C22 . 1.387(8) ?
C22 C23 . 1.377(9) ?
C22 H22 . 0.95 ?
C23 C24 . 1.364(9) ?
C23 H23 . 0.95 ?
C24 C25 . 1.403(8) ?
C24 H24 . 0.95 ?
C25 N6 . 1.328(7) ?
C25 N7 . 1.391(8) ?
C26 O6 . 1.230(7) ?
C26 N7 . 1.350(7) ?
C26 C27 . 1.511(9) ?
C27 N8 . 1.338(7) ?
C27 C28 . 1.383(8) ?
C28 C29 . 1.395(9) ?
C28 H28 . 0.95 ?
C29 C30 . 1.371(8) ?
C29 H29 . 0.95 ?
C30 C31 . 1.408(8) ?
C30 H30 . 0.95 ?
C31 N8 . 1.328(8) ?
C31 N9 . 1.398(7) ?
C32 O7 . 1.209(8) ?
C32 O8 . 1.343(7) ?
C32 N9 . 1.357(8) ?
C33 O8 . 1.472(7) ?
C33 C34 . 1.501(9) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C39 . 1.366(9) ?
C34 C35 . 1.390(10) ?
C35 C36 . 1.375(11) ?
C35 H35 . 0.95 ?
C36 C37 . 1.365(11) ?
C36 H36 . 0.95 ?
C37 C38 . 1.361(11) ?
C37 H37 . 0.95 ?
C38 C39 . 1.382(10) ?
C38 H38 . 0.95 ?
C39 H39 . 0.95 ?
C40 O10 . 1.453(7) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 O9 . 1.189(7) ?
C41 O10 . 1.346(6) ?
C41 C42 . 1.497(8) ?
C42 N10 . 1.340(7) ?
C42 C43 . 1.384(8) ?
C43 C44 . 1.382(8) ?
C43 H43 . 0.95 ?
C44 C45 . 1.375(8) ?
C44 H44 . 0.95 ?
C45 C46 . 1.394(8) ?
C45 H45 . 0.95 ?
C46 N10 . 1.328(7) ?
C46 N11 . 1.400(7) ?
C47 O11 . 1.222(6) ?
C47 N11 . 1.362(7) ?
C47 C48 . 1.489(7) ?
C48 C49 . 1.382(7) ?
C48 C53 . 1.387(8) ?
C49 C50 . 1.379(8) ?
C49 H49 . 0.95 ?
C50 C51 . 1.384(8) ?
C50 H50 . 0.95 ?
C51 C52 . 1.402(7) ?
C51 H51 . 0.95 ?
C52 C53 . 1.396(7) ?
C52 N12 . 1.397(7) ?
C53 H53 . 0.95 ?
C54 O12 . 1.222(6) ?
C54 N12 . 1.362(7) ?
C54 C55 . 1.499(8) ?
C55 N13 . 1.340(7) ?
C55 C56 . 1.388(8) ?
C56 C57 . 1.381(9) ?
C56 H56 . 0.95 ?
C57 C58 . 1.378(9) ?
C57 H57 . 0.95 ?
C58 C59 . 1.386(8) ?
C58 H58 . 0.95 ?
C59 N13 . 1.348(7) ?
C59 N14 . 1.397(7) ?
C60 O13 . 1.217(7) ?
C60 N14 . 1.352(7) ?
C60 C61 . 1.505(8) ?
C61 N15 . 1.345(7) ?
C61 C62 . 1.388(8) ?
C62 C63 . 1.364(9) ?
C62 H62 . 0.95 ?
C63 C64 . 1.386(9) ?
C63 H63 . 0.95 ?
C64 C65 . 1.394(8) ?
C64 H64 . 0.95 ?
C65 N15 . 1.334(7) ?
C65 N16 . 1.418(7) ?
C66 O14 . 1.215(7) ?
C66 N16 . 1.358(7) ?
C66 C67 . 1.511(8) ?
C67 N17 . 1.334(7) ?
C67 C68 . 1.376(8) ?
C68 C69 . 1.398(9) ?
C68 H68 . 0.95 ?
C69 C70 . 1.356(8) ?
C69 H69 . 0.95 ?
C70 C71 . 1.410(8) ?
C70 H70 . 0.95 ?
C71 N17 . 1.332(7) ?
C71 N18 . 1.392(7) ?
C72 O15 . 1.210(7) ?
C72 O16 . 1.344(7) ?
C72 N18 . 1.364(8) ?
C73 O16 . 1.471(7) ?
C73 C74 . 1.491(8) ?
C73 H73A . 0.99 ?
C73 H73B . 0.99 ?
C74 C79 . 1.383(8) ?
C74 C75 . 1.397(8) ?
C75 C76 . 1.377(9) ?
C75 H75 . 0.95 ?
C76 C77 . 1.364(9) ?
C76 H76 . 0.95 ?
C77 C78 . 1.391(9) ?
C77 H77 . 0.95 ?
C78 C79 . 1.373(9) ?
C78 H78 . 0.95 ?
C79 H79 . 0.95 ?
C82 S2 . 1.749(7) ?
C82 H82A . 0.98 ?
C82 H82B . 0.98 ?
C82 H82C . 0.98 ?
C83 S2 . 1.784(6) ?
C83 H83A . 0.98 ?
C83 H83B . 0.98 ?
C83 H83C . 0.98 ?
C84 S3 . 1.770(7) ?
C84 H84A . 0.98 ?
C84 H84B . 0.98 ?
C84 H84C . 0.98 ?
C85 S3 . 1.754(7) ?
C85 H85A . 0.98 ?
C85 H85B . 0.98 ?
C85 H85C . 0.98 ?
C90 O2 . 1.451(6) ?
C90 H90A . 0.98 ?
C90 H90B . 0.98 ?
C90 H90C . 0.98 ?
N2 H2 . 0.88 ?
N3 H3A . 0.88 ?
N5 H5A . 0.88 ?
N7 H7 . 0.88 ?
N9 H9A . 0.88 ?
N11 H11A . 0.88 ?
N12 H12 . 0.88 ?
N14 H14 . 0.88 ?
N16 H16A . 0.88 ?
N18 H18A . 0.88 ?
C80 S1 . 1.774(7) ?
C80 H80A . 0.98 ?
C80 H80B . 0.98 ?
C80 H80C . 0.98 ?
C81 S1 . 1.781(6) ?
C81 H81A . 0.98 ?
C81 H81B . 0.98 ?
C81 H81C . 0.98 ?
O17 S1 . 1.511(4) ?
C86 S4 . 1.807(9) ?
C86 H86A . 0.98 ?
C86 H86B . 0.98 ?
C86 H86C . 0.98 ?
C87 S4 . 1.799(9) ?
C87 H87A . 0.98 ?
C87 H87B . 0.98 ?
C87 H87C . 0.98 ?
O20 S4 . 1.538(8) ?
C86A S4A . 1.797(10) ?
C86A H86D . 0.98 ?
C86A H86E . 0.98 ?
C86A H86F . 0.98 ?
C87A S4A . 1.802(10) ?
C87A H87D . 0.98 ?
C87A H87E . 0.98 ?
C87A H87F . 0.98 ?
O20A S4A . 1.536(9) ?
C88 S5 . 1.789(10) ?
C88 H88A . 0.98 ?
C88 H88B . 0.98 ?
C88 H88C . 0.98 ?
C89 S5 . 1.812(10) ?
C89 H89A . 0.98 ?
C89 H89B . 0.98 ?
C89 H89C . 0.98 ?
O21 S5 . 1.546(9) ?
C88A S5A . 1.796(10) ?
C88A H88D . 0.98 ?
C88A H88E . 0.98 ?
C88A H88F . 0.98 ?
C89A S5A . 1.800(10) ?
C89A H89D . 0.98 ?
C89A H89E . 0.98 ?
C89A H89F . 0.98 ?
O21A S5A . 1.550(9) ?
O18 S2 . 1.486(5) ?
O19 S3 . 1.530(4) ?
O22 H22A . 0.8647 ?
O22 H22A 2_655 0.8648 ?
O23 H23A . 0.9739 ?

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
O1 C1 O2 . . 124.5(5) ?
O1 C1 C2 . . 122.5(5) ?
O2 C1 C2 . . 112.9(4) ?
N1 C2 C3 . . 124.3(5) ?
N1 C2 C1 . . 118.4(5) ?
C3 C2 C1 . . 117.3(5) ?
C2 C3 C4 . . 117.9(5) ?
C2 C3 H3 . . 121.0 ?
C4 C3 H3 . . 121.0 ?
C5 C4 C3 . . 119.9(6) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C4 C5 C6 . . 118.2(6) ?
C4 C5 H5 . . 120.9 ?
C6 C5 H5 . . 120.9 ?
N1 C6 N2 . . 113.9(5) ?
N1 C6 C5 . . 122.4(5) ?
N2 C6 C5 . . 123.6(5) ?
O3 C7 N2 . . 123.4(5) ?
O3 C7 C8 . . 121.0(5) ?
N2 C7 C8 . . 115.6(5) ?
C13 C8 C9 . . 119.5(5) ?
C13 C8 C7 . . 122.8(5) ?
C9 C8 C7 . . 117.6(6) ?
C10 C9 C8 . . 119.3(6) ?
C10 C9 H9 . . 120.4 ?
C8 C9 H9 . . 120.4 ?
C11 C10 C9 . . 122.0(5) ?
C11 C10 H10 . . 119.0 ?
C9 C10 H10 . . 119.0 ?
C10 C11 C12 . . 119.0(5) ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
C11 C12 C13 . . 119.9(6) ?
C11 C12 N3 . . 123.4(5) ?
C13 C12 N3 . . 116.7(5) ?
C8 C13 C12 . . 120.3(5) ?
C8 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
O4 C14 N3 . . 125.3(6) ?
O4 C14 C15 . . 121.5(5) ?
N3 C14 C15 . . 113.2(5) ?
N4 C15 C16 . . 123.2(6) ?
N4 C15 C14 . . 117.1(5) ?
C16 C15 C14 . . 119.7(5) ?
C17 C16 C15 . . 117.6(5) ?
C17 C16 H16 . . 121.2 ?
C15 C16 H16 . . 121.2 ?
C18 C17 C16 . . 120.6(5) ?
C18 C17 H17 . . 119.7 ?
C16 C17 H17 . . 119.7 ?
C17 C18 C19 . . 117.4(6) ?
C17 C18 H18 . . 121.3 ?
C19 C18 H18 . . 121.3 ?
N4 C19 N5 . . 112.6(5) ?
N4 C19 C18 . . 123.1(5) ?
N5 C19 C18 . . 124.3(6) ?
O5 C20 N5 . . 124.1(6) ?
O5 C20 C21 . . 122.5(6) ?
N5 C20 C21 . . 113.4(5) ?
N6 C21 C22 . . 123.2(5) ?
N6 C21 C20 . . 116.9(5) ?
C22 C21 C20 . . 119.8(6) ?
C23 C22 C21 . . 117.8(6) ?
C23 C22 H22 . . 121.1 ?
C21 C22 H22 . . 121.1 ?
C24 C23 C22 . . 120.1(6) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C23 C24 C25 . . 118.6(6) ?
C23 C24 H24 . . 120.7 ?
C25 C24 H24 . . 120.7 ?
N6 C25 N7 . . 113.8(5) ?
N6 C25 C24 . . 122.3(6) ?
N7 C25 C24 . . 123.8(5) ?
O6 C26 N7 . . 124.7(6) ?
O6 C26 C27 . . 121.7(5) ?
N7 C26 C27 . . 113.5(5) ?
N8 C27 C28 . . 124.2(6) ?
N8 C27 C26 . . 116.2(5) ?
C28 C27 C26 . . 119.6(5) ?
C27 C28 C29 . . 116.6(5) ?
C27 C28 H28 . . 121.7 ?
C29 C28 H28 . . 121.7 ?
C30 C29 C28 . . 120.6(6) ?
C30 C29 H29 . . 119.7 ?
C28 C29 H29 . . 119.7 ?
C29 C30 C31 . . 118.0(6) ?
C29 C30 H30 . . 121.0 ?
C31 C30 H30 . . 121.0 ?
N8 C31 N9 . . 113.5(5) ?
N8 C31 C30 . . 122.3(5) ?
N9 C31 C30 . . 124.1(6) ?
O7 C32 O8 . . 124.7(6) ?
O7 C32 N9 . . 126.3(6) ?
O8 C32 N9 . . 109.0(5) ?
O8 C33 C34 . . 107.3(5) ?
O8 C33 H33A . . 110.3 ?
C34 C33 H33A . . 110.3 ?
O8 C33 H33B . . 110.3 ?
C34 C33 H33B . . 110.3 ?
H33A C33 H33B . . 108.5 ?
C39 C34 C35 . . 116.3(7) ?
C39 C34 C33 . . 121.3(6) ?
C35 C34 C33 . . 122.3(6) ?
C36 C35 C34 . . 121.8(7) ?
C36 C35 H35 . . 119.1 ?
C34 C35 H35 . . 119.1 ?
C37 C36 C35 . . 120.2(8) ?
C37 C36 H36 . . 119.9 ?
C35 C36 H36 . . 119.9 ?
C38 C37 C36 . . 119.2(7) ?
C38 C37 H37 . . 120.4 ?
C36 C37 H37 . . 120.4 ?
C37 C38 C39 . . 120.2(7) ?
C37 C38 H38 . . 119.9 ?
C39 C38 H38 . . 119.9 ?
C34 C39 C38 . . 122.2(7) ?
C34 C39 H39 . . 118.9 ?
C38 C39 H39 . . 118.9 ?
O10 C40 H40A . . 109.5 ?
O10 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
O10 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
O9 C41 O10 . . 123.3(5) ?
O9 C41 C42 . . 124.9(5) ?
O10 C41 C42 . . 111.8(5) ?
N10 C42 C43 . . 123.5(5) ?
N10 C42 C41 . . 114.3(5) ?
C43 C42 C41 . . 122.2(5) ?
C44 C43 C42 . . 117.7(5) ?
C44 C43 H43 . . 121.2 ?
C42 C43 H43 . . 121.2 ?
C45 C44 C43 . . 120.3(5) ?
C45 C44 H44 . . 119.8 ?
C43 C44 H44 . . 119.8 ?
C44 C45 C46 . . 117.4(5) ?
C44 C45 H45 . . 121.3 ?
C46 C45 H45 . . 121.3 ?
N10 C46 C45 . . 123.8(5) ?
N10 C46 N11 . . 112.7(5) ?
C45 C46 N11 . . 123.5(5) ?
O11 C47 N11 . . 123.0(5) ?
O11 C47 C48 . . 121.6(5) ?
N11 C47 C48 . . 115.4(5) ?
C49 C48 C53 . . 120.1(5) ?
C49 C48 C47 . . 118.9(5) ?
C53 C48 C47 . . 121.0(5) ?
C50 C49 C48 . . 119.4(5) ?
C50 C49 H49 . . 120.3 ?
C48 C49 H49 . . 120.3 ?
C49 C50 C51 . . 121.9(5) ?
C49 C50 H50 . . 119.1 ?
C51 C50 H50 . . 119.1 ?
C50 C51 C52 . . 118.7(5) ?
C50 C51 H51 . . 120.6 ?
C52 C51 H51 . . 120.6 ?
C53 C52 N12 . . 116.4(5) ?
C53 C52 C51 . . 119.5(5) ?
N12 C52 C51 . . 124.1(5) ?
C48 C53 C52 . . 120.4(5) ?
C48 C53 H53 . . 119.8 ?
C52 C53 H53 . . 119.8 ?
O12 C54 N12 . . 125.0(5) ?
O12 C54 C55 . . 122.7(5) ?
N12 C54 C55 . . 112.3(5) ?
N13 C55 C56 . . 123.5(5) ?
N13 C55 C54 . . 116.7(5) ?
C56 C55 C54 . . 119.8(5) ?
C57 C56 C55 . . 117.1(6) ?
C57 C56 H56 . . 121.5 ?
C55 C56 H56 . . 121.5 ?
C58 C57 C56 . . 120.7(6) ?
C58 C57 H57 . . 119.6 ?
C56 C57 H57 . . 119.6 ?
C57 C58 C59 . . 118.3(6) ?
C57 C58 H58 . . 120.8 ?
C59 C58 H58 . . 120.8 ?
N13 C59 C58 . . 122.2(5) ?
N13 C59 N14 . . 112.6(5) ?
C58 C59 N14 . . 125.2(5) ?
O13 C60 N14 . . 124.6(6) ?
O13 C60 C61 . . 120.8(5) ?
N14 C60 C61 . . 114.6(5) ?
N15 C61 C62 . . 123.0(5) ?
N15 C61 C60 . . 117.4(5) ?
C62 C61 C60 . . 119.5(5) ?
C63 C62 C61 . . 118.5(6) ?
C63 C62 H62 . . 120.8 ?
C61 C62 H62 . . 120.8 ?
C62 C63 C64 . . 120.2(6) ?
C62 C63 H63 . . 119.9 ?
C64 C63 H63 . . 119.9 ?
C63 C64 C65 . . 117.2(6) ?
C63 C64 H64 . . 121.4 ?
C65 C64 H64 . . 121.4 ?
N15 C65 C64 . . 123.8(6) ?
N15 C65 N16 . . 112.7(5) ?
C64 C65 N16 . . 123.5(5) ?
O14 C66 N16 . . 124.9(6) ?
O14 C66 C67 . . 122.0(5) ?
N16 C66 C67 . . 113.1(5) ?
N17 C67 C68 . . 124.2(6) ?
N17 C67 C66 . . 116.3(5) ?
C68 C67 C66 . . 119.4(5) ?
C67 C68 C69 . . 117.0(6) ?
C67 C68 H68 . . 121.5 ?
C69 C68 H68 . . 121.5 ?
C70 C69 C68 . . 120.2(6) ?
C70 C69 H69 . . 119.9 ?
C68 C69 H69 . . 119.9 ?
C69 C70 C71 . . 118.6(6) ?
C69 C70 H70 . . 120.7 ?
C71 C70 H70 . . 120.7 ?
N17 C71 N18 . . 113.0(5) ?
N17 C71 C70 . . 122.0(5) ?
N18 C71 C70 . . 125.0(5) ?
O15 C72 O16 . . 125.0(5) ?
O15 C72 N18 . . 127.5(5) ?
O16 C72 N18 . . 107.5(5) ?
O16 C73 C74 . . 105.6(5) ?
O16 C73 H73A . . 110.6 ?
C74 C73 H73A . . 110.6 ?
O16 C73 H73B . . 110.6 ?
C74 C73 H73B . . 110.6 ?
H73A C73 H73B . . 108.7 ?
C79 C74 C75 . . 118.8(6) ?
C79 C74 C73 . . 121.3(5) ?
C75 C74 C73 . . 119.8(5) ?
C76 C75 C74 . . 120.2(6) ?
C76 C75 H75 . . 119.9 ?
C74 C75 H75 . . 119.9 ?
C77 C76 C75 . . 120.2(6) ?
C77 C76 H76 . . 119.9 ?
C75 C76 H76 . . 119.9 ?
C76 C77 C78 . . 120.4(6) ?
C76 C77 H77 . . 119.8 ?
C78 C77 H77 . . 119.8 ?
C79 C78 C77 . . 119.4(6) ?
C79 C78 H78 . . 120.3 ?
C77 C78 H78 . . 120.3 ?
C78 C79 C74 . . 120.9(6) ?
C78 C79 H79 . . 119.6 ?
C74 C79 H79 . . 119.6 ?
S2 C82 H82A . . 109.5 ?
S2 C82 H82B . . 109.5 ?
H82A C82 H82B . . 109.5 ?
S2 C82 H82C . . 109.5 ?
H82A C82 H82C . . 109.5 ?
H82B C82 H82C . . 109.5 ?
S2 C83 H83A . . 109.5 ?
S2 C83 H83B . . 109.5 ?
H83A C83 H83B . . 109.5 ?
S2 C83 H83C . . 109.5 ?
H83A C83 H83C . . 109.5 ?
H83B C83 H83C . . 109.5 ?
S3 C84 H84A . . 109.5 ?
S3 C84 H84B . . 109.5 ?
H84A C84 H84B . . 109.5 ?
S3 C84 H84C . . 109.5 ?
H84A C84 H84C . . 109.5 ?
H84B C84 H84C . . 109.5 ?
S3 C85 H85A . . 109.5 ?
S3 C85 H85B . . 109.5 ?
H85A C85 H85B . . 109.5 ?
S3 C85 H85C . . 109.5 ?
H85A C85 H85C . . 109.5 ?
H85B C85 H85C . . 109.5 ?
O2 C90 H90A . . 109.5 ?
O2 C90 H90B . . 109.5 ?
H90A C90 H90B . . 109.5 ?
O2 C90 H90C . . 109.5 ?
H90A C90 H90C . . 109.5 ?
H90B C90 H90C . . 109.5 ?
C2 N1 C6 . . 117.2(5) ?
C7 N2 C6 . . 126.6(5) ?
C7 N2 H2 . . 116.7 ?
C6 N2 H2 . . 116.7 ?
C14 N3 C12 . . 128.1(5) ?
C14 N3 H3A . . 116.0 ?
C12 N3 H3A . . 116.0 ?
C19 N4 C15 . . 117.9(5) ?
C20 N5 C19 . . 129.3(5) ?
C20 N5 H5A . . 115.4 ?
C19 N5 H5A . . 115.4 ?
C25 N6 C21 . . 118.0(5) ?
C26 N7 C25 . . 127.6(5) ?
C26 N7 H7 . . 116.2 ?
C25 N7 H7 . . 116.2 ?
C31 N8 C27 . . 118.2(5) ?
C32 N9 C31 . . 127.2(5) ?
C32 N9 H9A . . 116.4 ?
C31 N9 H9A . . 116.4 ?
C46 N10 C42 . . 117.3(5) ?
C47 N11 C46 . . 129.1(5) ?
C47 N11 H11A . . 115.5 ?
C46 N11 H11A . . 115.5 ?
C54 N12 C52 . . 128.3(5) ?
C54 N12 H12 . . 115.9 ?
C52 N12 H12 . . 115.9 ?
C55 N13 C59 . . 118.1(5) ?
C60 N14 C59 . . 128.5(5) ?
C60 N14 H14 . . 115.8 ?
C59 N14 H14 . . 115.8 ?
C65 N15 C61 . . 117.2(5) ?
C66 N16 C65 . . 128.7(5) ?
C66 N16 H16A . . 115.7 ?
C65 N16 H16A . . 115.7 ?
C71 N17 C67 . . 118.0(5) ?
C72 N18 C71 . . 126.5(5) ?
C72 N18 H18A . . 116.8 ?
C71 N18 H18A . . 116.8 ?
C1 O2 C90 . . 114.1(4) ?
C32 O8 C33 . . 115.3(5) ?
C41 O10 C40 . . 115.2(5) ?
C72 O16 C73 . . 115.4(5) ?
S1 C80 H80A . . 109.5 ?
S1 C80 H80B . . 109.5 ?
H80A C80 H80B . . 109.5 ?
S1 C80 H80C . . 109.5 ?
H80A C80 H80C . . 109.5 ?
H80B C80 H80C . . 109.5 ?
S1 C81 H81A . . 109.5 ?
S1 C81 H81B . . 109.5 ?
H81A C81 H81B . . 109.5 ?
S1 C81 H81C . . 109.5 ?
H81A C81 H81C . . 109.5 ?
H81B C81 H81C . . 109.5 ?
O17 S1 C80 . . 106.5(4) ?
O17 S1 C81 . . 107.2(3) ?
C80 S1 C81 . . 97.8(3) ?
S4 C86 H86A . . 109.5 ?
S4 C86 H86B . . 109.5 ?
H86A C86 H86B . . 109.5 ?
S4 C86 H86C . . 109.5 ?
H86A C86 H86C . . 109.5 ?
H86B C86 H86C . . 109.5 ?
S4 C87 H87A . . 109.5 ?
S4 C87 H87B . . 109.5 ?
H87A C87 H87B . . 109.5 ?
S4 C87 H87C . . 109.5 ?
H87A C87 H87C . . 109.5 ?
H87B C87 H87C . . 109.5 ?
O20 S4 C87 . . 106.9(7) ?
O20 S4 C86 . . 103.7(7) ?
C87 S4 C86 . . 96.8(7) ?
S4A C86A H86D . . 109.5 ?
S4A C86A H86E . . 109.5 ?
H86D C86A H86E . . 109.5 ?
S4A C86A H86F . . 109.5 ?
H86D C86A H86F . . 109.5 ?
H86E C86A H86F . . 109.5 ?
S4A C87A H87D . . 109.5 ?
S4A C87A H87E . . 109.5 ?
H87D C87A H87E . . 109.5 ?
S4A C87A H87F . . 109.5 ?
H87D C87A H87F . . 109.5 ?
H87E C87A H87F . . 109.5 ?
O20A S4A C86A . . 106.1(10) ?
O20A S4A C87A . . 106.1(10) ?
C86A S4A C87A . . 96.4(9) ?
S5 C88 H88A . . 109.5 ?
S5 C88 H88B . . 109.5 ?
H88A C88 H88B . . 109.5 ?
S5 C88 H88C . . 109.5 ?
H88A C88 H88C . . 109.5 ?
H88B C88 H88C . . 109.5 ?
S5 C89 H89A . . 109.5 ?
S5 C89 H89B . . 109.5 ?
H89A C89 H89B . . 109.5 ?
S5 C89 H89C . . 109.5 ?
H89A C89 H89C . . 109.5 ?
H89B C89 H89C . . 109.5 ?
O21 S5 C88 . . 107.8(9) ?
O21 S5 C89 . . 106.0(8) ?
C88 S5 C89 . . 96.5(7) ?
S5A C88A H88D . . 109.5 ?
S5A C88A H88E . . 109.5 ?
H88D C88A H88E . . 109.5 ?
S5A C88A H88F . . 109.5 ?
H88D C88A H88F . . 109.5 ?
H88E C88A H88F . . 109.5 ?
S5A C89A H89D . . 109.5 ?
S5A C89A H89E . . 109.5 ?
H89D C89A H89E . . 109.5 ?
S5A C89A H89F . . 109.5 ?
H89D C89A H89F . . 109.5 ?
H89E C89A H89F . . 109.5 ?
O21A S5A C88A . . 101.7(10) ?
O21A S5A C89A . . 107.4(10) ?
C88A S5A C89A . . 98.0(9) ?
H22A O22 H22A . 2_655 110.3 ?
O18 S2 C82 . . 106.2(3) ?
O18 S2 C83 . . 110.1(3) ?
C82 S2 C83 . . 97.8(3) ?
O19 S3 C85 . . 106.0(3) ?
O19 S3 C84 . . 105.2(3) ?
C85 S3 C84 . . 98.6(4) ?


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