# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_MMC8S
_database_code_depnum_ccdc_archive 'CCDC 2261420'
loop_
_audit_author_name
_audit_author_address
'Shigeki KUWATA'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H58 N2 O4 S4'
_chemical_formula_moiety         'C32 H58 N2 O4 S4'
_chemical_formula_weight         663.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   28.298(3)
_cell_length_b                   14.2503(13)
_cell_length_c                   18.839(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.771(5)
_cell_angle_gamma                90.0000
_cell_volume                     7310.9(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13761
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880.00
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.943

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            71299
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             16278
_reflns_number_gt                13010
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.1553
_refine_ls_wR_factor_ref         0.3884
_refine_ls_wR_factor_gt          0.3809
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16278
_refine_ls_number_parameters     783
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0724P)²+146.3418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.84
_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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.48404(7) 0.57100(14) 0.71699(11) 0.0199(4) Uani 1 1 d . . . . .
S2 S 0.27001(9) 0.17197(16) 0.81763(13) 0.0305(5) Uani 1 1 d . . . . .
S3 S 0.67262(8) 0.22021(17) 1.10304(13) 0.0297(5) Uani 1 1 d . . . . .
S4 S 0.54390(7) 0.61892(13) 0.79707(11) 0.0202(4) Uani 1 1 d . . . . .
S5 S -0.03497(7) 0.58913(14) 0.25809(12) 0.0221(4) Uani 1 1 d . . . . .
S6 S -0.16171(14) 0.1871(7) 0.4411(2) 0.037(2) Uani 0.63(2) 1 d . . P A 1
S9 S -0.1674(7) 0.1246(19) 0.4365(6) 0.082(7) Uani 0.37(2) 1 d . . P A 2
C44 C -0.2081(4) 0.1502(9) 0.3505(7) 0.047(3) Uani 1 1 d . . . . .
H78 H -0.1917 0.1411 0.3108 0.056 Uiso 0.63(2) 1 calc R U P A 1
H79 H -0.2251 0.0914 0.3570 0.056 Uiso 0.63(2) 1 calc R U P A 1
H117 H -0.1876 0.1556 0.3157 0.056 Uiso 0.37(2) 1 calc R U P A 2
H118 H -0.2284 0.0931 0.3359 0.056 Uiso 0.37(2) 1 calc R U P A 2
C45 C -0.1054(4) 0.1612(10) 0.4132(7) 0.058(3) Uani 1 1 d D . . . .
H80 H -0.1043 0.0934 0.4026 0.070 Uiso 0.63(2) 1 calc R U P A 1
H81 H -0.1062 0.1961 0.3675 0.070 Uiso 0.63(2) 1 calc R U P A 1
H119 H -0.0962 0.1083 0.3857 0.070 Uiso 0.37(2) 1 calc R U P A 2
H120 H -0.1134 0.2148 0.3786 0.070 Uiso 0.37(2) 1 calc R U P A 2
S7 S 0.24102(11) 0.20768(19) 0.55355(15) 0.0407(6) Uani 1 1 d D . . . .
S8 S 0.02659(8) 0.52868(15) 0.23963(12) 0.0251(4) Uani 1 1 d . . . . .
O1 O 0.3324(2) 0.4199(4) 0.8473(3) 0.0246(12) Uani 1 1 d . . . . .
O2 O 0.2563(2) 0.4177(5) 0.7676(3) 0.0339(15) Uani 1 1 d . . . . .
O3 O 0.7382(2) 0.4259(5) 1.0583(4) 0.0357(15) Uani 1 1 d . . . . .
O4 O 0.6952(2) 0.3484(4) 0.9552(3) 0.0244(12) Uani 1 1 d . . . . .
O5 O -0.1879(3) 0.3221(5) 0.2897(4) 0.0341(15) Uani 1 1 d . . . . .
O6 O -0.2286(3) 0.3972(6) 0.3610(5) 0.055(2) Uani 1 1 d . . . . .
O7 O 0.2526(2) 0.4715(6) 0.4858(4) 0.0395(17) Uani 1 1 d . . . . .
O8 O 0.1821(2) 0.4158(5) 0.5046(4) 0.0312(14) Uani 1 1 d . . . . .
N1 N 0.4411(2) 0.5306(4) 0.7579(4) 0.0181(13) Uani 1 1 d . . . . .
N2 N 0.5803(2) 0.5259(5) 0.8370(4) 0.0184(13) Uani 1 1 d . . . . .
N3 N -0.0739(2) 0.5028(5) 0.2698(4) 0.0191(13) Uani 1 1 d . . . . .
N4 N 0.0668(3) 0.4994(5) 0.3219(4) 0.0267(15) Uani 1 1 d . . . . .
C1 C 0.4026(3) 0.6000(6) 0.7633(5) 0.0244(17) Uani 1 1 d . . . . .
C2 C 0.3730(3) 0.5569(6) 0.8152(5) 0.0246(17) Uani 1 1 d . . . . .
H1 H 0.3942 0.5557 0.8665 0.030 Uiso 1 1 calc R U . . .
H2 H 0.3443 0.5973 0.8140 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3553(3) 0.4580(6) 0.7921(4) 0.0219(16) Uani 1 1 d . . . . .
H3 H 0.3315 0.4581 0.7420 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3987(3) 0.3955(6) 0.7936(5) 0.0249(17) Uani 1 1 d . . . . .
H4 H 0.3866 0.3312 0.7790 0.030 Uiso 1 1 calc R U . . .
H5 H 0.4201 0.3924 0.8448 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4297(3) 0.4283(6) 0.7427(5) 0.0241(17) Uani 1 1 d . . . . .
C6 C 0.4277(3) 0.6900(6) 0.8025(6) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.4502 0.6731 0.8502 0.048 Uiso 1 1 calc R U . . .
H7 H 0.4027 0.7333 0.8102 0.048 Uiso 1 1 calc R U . . .
H8 H 0.4462 0.7204 0.7718 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3681(3) 0.6268(7) 0.6881(5) 0.033(2) Uani 1 1 d . . . . .
H9 H 0.3472 0.5732 0.6676 0.050 Uiso 1 1 calc R U . . .
H10 H 0.3876 0.6445 0.6544 0.050 Uiso 1 1 calc R U . . .
H11 H 0.3476 0.6799 0.6941 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4777(3) 0.3706(6) 0.7637(6) 0.0305(19) Uani 1 1 d . . . . .
H12 H 0.4997 0.3960 0.8091 0.046 Uiso 1 1 calc R U . . .
H13 H 0.4938 0.3743 0.7238 0.046 Uiso 1 1 calc R U . . .
H14 H 0.4702 0.3049 0.7716 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4028(3) 0.4092(8) 0.6607(5) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.3934 0.3429 0.6544 0.051 Uiso 1 1 calc R U . . .
H16 H 0.4247 0.4241 0.6299 0.051 Uiso 1 1 calc R U . . .
H17 H 0.3733 0.4485 0.6459 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2845(3) 0.3989(6) 0.8283(5) 0.0241(17) Uani 1 1 d . . . . .
C11 C 0.2695(3) 0.3480(6) 0.8878(4) 0.0239(17) Uani 1 1 d . . . . .
H18 H 0.2499 0.3906 0.9101 0.029 Uiso 1 1 calc R U . . .
H19 H 0.2993 0.3297 0.9268 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2391(3) 0.2598(6) 0.8589(4) 0.0220(16) Uani 1 1 d . . . . .
H20 H 0.2087 0.2792 0.8217 0.026 Uiso 1 1 calc R U . . .
H21 H 0.2293 0.2304 0.9004 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3228(3) 0.1398(7) 0.8943(5) 0.033(2) Uani 1 1 d . . . . .
H22 H 0.3151 0.1545 0.9412 0.039 Uiso 1 1 calc R U . . .
H23 H 0.3280 0.0712 0.8928 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3704(3) 0.1894(6) 0.8935(5) 0.0264(18) Uani 1 1 d . . . . .
H24 H 0.3669 0.2571 0.9027 0.032 Uiso 1 1 calc R U . . .
H25 H 0.3754 0.1830 0.8437 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4160(3) 0.1521(6) 0.9504(5) 0.0272(18) Uani 1 1 d . . . . .
H26 H 0.4113 0.1602 1.0002 0.033 Uiso 1 1 calc R U . . .
H27 H 0.4187 0.0839 0.9422 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4644(3) 0.1983(6) 0.9494(5) 0.0275(18) Uani 1 1 d . . . . .
H28 H 0.4650 0.2074 0.8976 0.033 Uiso 1 1 calc R U . . .
H29 H 0.4663 0.2609 0.9727 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5090(3) 0.1411(7) 0.9895(6) 0.033(2) Uani 1 1 d . . . . .
H30 H 0.5066 0.0783 0.9662 0.040 Uiso 1 1 calc R U . . .
H31 H 0.5080 0.1320 1.0411 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5589(3) 0.1840(6) 0.9902(5) 0.0285(19) Uani 1 1 d . . . . .
H32 H 0.5659 0.2384 1.0241 0.034 Uiso 1 1 calc R U . . .
H33 H 0.5582 0.2063 0.9402 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5998(3) 0.1093(6) 1.0158(5) 0.0286(18) Uani 1 1 d . . . . .
H34 H 0.5978 0.0837 1.0637 0.034 Uiso 1 1 calc R U . . .
H35 H 0.5930 0.0570 0.9798 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6524(3) 0.1433(7) 1.0244(5) 0.0307(19) Uani 1 1 d . . . . .
H36 H 0.6540 0.1771 0.9792 0.037 Uiso 1 1 calc R U . . .
H37 H 0.6746 0.0885 1.0306 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7383(3) 0.2232(7) 1.1135(5) 0.033(2) Uani 1 1 d . . . . .
H38 H 0.7540 0.2641 1.1558 0.040 Uiso 1 1 calc R U . . .
H39 H 0.7517 0.1591 1.1252 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7521(3) 0.2591(6) 1.0444(5) 0.0299(19) Uani 1 1 d . . . . .
H40 H 0.7882 0.2645 1.0550 0.036 Uiso 1 1 calc R U . . .
H41 H 0.7405 0.2140 1.0033 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7285(3) 0.3546(6) 1.0222(5) 0.0265(18) Uani 1 1 d . . . . .
C24 C 0.6672(3) 0.4340(6) 0.9248(4) 0.0229(17) Uani 1 1 d . . . . .
H42 H 0.6885 0.4908 0.9389 0.027 Uiso 1 1 calc R U . . .
C25 C 0.6519(3) 0.4229(6) 0.8424(4) 0.0228(16) Uani 1 1 d . . . . .
H43 H 0.6320 0.3651 0.8294 0.027 Uiso 1 1 calc R U . . .
H44 H 0.6816 0.4155 0.8247 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6220(3) 0.5069(6) 0.8029(5) 0.0218(16) Uani 1 1 d . . . . .
C27 C 0.5897(3) 0.5280(6) 0.9208(5) 0.0228(16) Uani 1 1 d . . . . .
C28 C 0.6224(3) 0.4423(6) 0.9534(5) 0.0251(17) Uani 1 1 d . . . . .
H45 H 0.6330 0.4481 1.0078 0.030 Uiso 1 1 calc R U . . .
H46 H 0.6026 0.3843 0.9411 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5999(3) 0.4778(6) 0.7221(5) 0.0261(18) Uani 1 1 d . . . . .
H47 H 0.5763 0.4268 0.7197 0.039 Uiso 1 1 calc R U . . .
H48 H 0.6262 0.4565 0.7011 0.039 Uiso 1 1 calc R U . . .
H49 H 0.5831 0.5317 0.6938 0.039 Uiso 1 1 calc R U . . .
C30 C 0.6561(3) 0.5910(7) 0.8056(5) 0.0301(19) Uani 1 1 d . . . . .
H50 H 0.6803 0.5759 0.7786 0.045 Uiso 1 1 calc R U . . .
H51 H 0.6733 0.6052 0.8571 0.045 Uiso 1 1 calc R U . . .
H52 H 0.6368 0.6456 0.7830 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5405(3) 0.5166(7) 0.9397(5) 0.0272(18) Uani 1 1 d . . . . .
H53 H 0.5244 0.4587 0.9174 0.041 Uiso 1 1 calc R U . . .
H54 H 0.5193 0.5704 0.9205 0.041 Uiso 1 1 calc R U . . .
H55 H 0.5464 0.5134 0.9934 0.041 Uiso 1 1 calc R U . . .
C32 C 0.6142(3) 0.6194(6) 0.9554(5) 0.0281(18) Uani 1 1 d . . . . .
H56 H 0.6156 0.6206 1.0080 0.042 Uiso 1 1 calc R U . . .
H57 H 0.5950 0.6732 0.9306 0.042 Uiso 1 1 calc R U . . .
H58 H 0.6476 0.6229 0.9498 0.042 Uiso 1 1 calc R U . . .
C33 C -0.0888(3) 0.5132(6) 0.3405(4) 0.0235(17) Uani 1 1 d . . . . .
C34 C -0.1200(3) 0.4260(6) 0.3486(5) 0.0270(18) Uani 1 1 d . . . . .
H59 H -0.0987 0.3697 0.3571 0.032 Uiso 1 1 calc R U . . .
H60 H -0.1327 0.4345 0.3922 0.032 Uiso 1 1 calc R U . . .
C35 C -0.1627(3) 0.4103(6) 0.2811(5) 0.0270(18) Uani 1 1 d . . . . .
H61 H -0.1859 0.4648 0.2722 0.032 Uiso 1 1 calc R U . . .
C36 C -0.1425(3) 0.3928(6) 0.2149(5) 0.0263(18) Uani 1 1 d . . . . .
H62 H -0.1702 0.3808 0.1707 0.032 Uiso 1 1 calc R U . . .
H63 H -0.1215 0.3361 0.2242 0.032 Uiso 1 1 calc R U . . .
C37 C -0.1122(3) 0.4768(6) 0.1994(5) 0.0238(17) Uani 1 1 d . . . . .
C38 C -0.0421(3) 0.5134(7) 0.4063(5) 0.033(2) Uani 1 1 d . . . . .
H64 H -0.0246 0.5729 0.4071 0.049 Uiso 1 1 calc R U . . .
H65 H -0.0208 0.4613 0.4011 0.049 Uiso 1 1 calc R U . . .
H66 H -0.0515 0.5064 0.4524 0.049 Uiso 1 1 calc R U . . .
C39 C -0.1174(3) 0.6055(7) 0.3447(6) 0.033(2) Uani 1 1 d . . . . .
H67 H -0.1507 0.6007 0.3118 0.050 Uiso 1 1 calc R U . . .
H68 H -0.1004 0.6585 0.3295 0.050 Uiso 1 1 calc R U . . .
H69 H -0.1190 0.6153 0.3954 0.050 Uiso 1 1 calc R U . . .
C40 C -0.0862(3) 0.4416(6) 0.1418(5) 0.0250(17) Uani 1 1 d . . . . .
H70 H -0.0679 0.4935 0.1275 0.037 Uiso 1 1 calc R U . . .
H71 H -0.1108 0.4183 0.0981 0.037 Uiso 1 1 calc R U . . .
H72 H -0.0634 0.3908 0.1632 0.037 Uiso 1 1 calc R U . . .
C41 C -0.1467(3) 0.5576(6) 0.1638(5) 0.0253(17) Uani 1 1 d . . . . .
H73 H -0.1272 0.6107 0.1545 0.038 Uiso 1 1 calc R U . . .
H74 H -0.1660 0.5773 0.1972 0.038 Uiso 1 1 calc R U . . .
H75 H -0.1688 0.5362 0.1170 0.038 Uiso 1 1 calc R U . . .
C42 C -0.2200(4) 0.3268(7) 0.3318(5) 0.032(2) Uani 1 1 d . . . . .
C43 C -0.2444(3) 0.2341(7) 0.3332(5) 0.031(2) Uani 1 1 d . . . . .
H76 H -0.2683 0.2234 0.2846 0.037 Uiso 1 1 calc R U . . .
H77 H -0.2630 0.2363 0.3707 0.037 Uiso 1 1 calc R U . . .
C46 C -0.0607(4) 0.1877(11) 0.4717(7) 0.062(4) Uani 1 1 d D . . . .
H82 H -0.0620 0.1578 0.5186 0.074 Uiso 1 1 calc R U . . .
H83 H -0.0607 0.2566 0.4789 0.074 Uiso 1 1 calc R U . . .
C47 C -0.0130(4) 0.1593(12) 0.4544(9) 0.093(6) Uani 1 1 d D . . . .
H84 H -0.0125 0.0901 0.4495 0.112 Uiso 1 1 calc R U . . .
H85 H -0.0127 0.1865 0.4062 0.112 Uiso 1 1 calc R U . . .
C48 C 0.0336(3) 0.1899(10) 0.5121(9) 0.074(4) Uani 1 1 d D . . . .
H86 H 0.0428 0.2538 0.5001 0.088 Uiso 1 1 calc R U . . .
H87 H 0.0271 0.1923 0.5611 0.088 Uiso 1 1 calc R U . . .
C49 C 0.0760(4) 0.1236(11) 0.5154(12) 0.140(11) Uani 1 1 d D . . . .
H88 H 0.0763 0.1091 0.4641 0.168 Uiso 1 1 calc R U . . .
H89 H 0.0692 0.0642 0.5380 0.168 Uiso 1 1 calc R U . . .
C50 C 0.1278(4) 0.1556(11) 0.5572(10) 0.098(6) Uani 1 1 d D U . . .
H90 H 0.1351 0.2164 0.5371 0.117 Uiso 1 1 calc R U . . .
H91 H 0.1295 0.1647 0.6099 0.117 Uiso 1 1 calc R U . . .
C51 C 0.1657(4) 0.0829(10) 0.5499(13) 0.132(9) Uani 1 1 d D U . . .
H92 H 0.1567 0.0213 0.5667 0.159 Uiso 1 1 calc R U . . .
H93 H 0.1649 0.0767 0.4972 0.159 Uiso 1 1 calc R U . . .
C52 C 0.2177(5) 0.1074(9) 0.5938(10) 0.115(8) Uani 1 1 d D . . . .
H94 H 0.2394 0.0527 0.5948 0.138 Uiso 1 1 calc R U . . .
H95 H 0.2181 0.1222 0.6453 0.138 Uiso 1 1 calc R U . . .
C53 C 0.2376(5) 0.3018(8) 0.6173(7) 0.054(3) Uani 1 1 d D . . . .
H96 H 0.2029 0.3094 0.6180 0.064 Uiso 1 1 calc R U . . .
H97 H 0.2567 0.2833 0.6675 0.064 Uiso 1 1 calc R U . . .
C54 C 0.2556(4) 0.3909(9) 0.5993(5) 0.044(3) Uani 1 1 d . . . . .
H98 H 0.2911 0.3841 0.6037 0.053 Uiso 1 1 calc R U . . .
H99 H 0.2524 0.4371 0.6369 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2310(3) 0.4319(7) 0.5232(5) 0.032(2) Uani 1 1 d . . . . .
C56 C 0.1552(3) 0.4425(6) 0.4294(5) 0.0255(17) Uani 1 1 d . . . . .
H100 H 0.1769 0.4365 0.3956 0.031 Uiso 1 1 calc R U . . .
C57 C 0.1116(3) 0.3752(7) 0.4058(5) 0.032(2) Uani 1 1 d . . . . .
H101 H 0.0911 0.3807 0.4407 0.039 Uiso 1 1 calc R U . . .
H102 H 0.1239 0.3099 0.4082 0.039 Uiso 1 1 calc R U . . .
C58 C 0.0797(3) 0.3957(6) 0.3271(5) 0.031(2) Uani 1 1 d . . . . .
C59 C 0.1062(3) 0.5722(6) 0.3520(5) 0.0266(18) Uani 1 1 d . . . . .
C60 C 0.1366(3) 0.5425(6) 0.4288(5) 0.0279(18) Uani 1 1 d . . . . .
H103 H 0.1649 0.5855 0.4457 0.034 Uiso 1 1 calc R U . . .
H104 H 0.1162 0.5477 0.4638 0.034 Uiso 1 1 calc R U . . .
C61 C 0.0330(3) 0.3382(7) 0.3149(6) 0.040(2) Uani 1 1 d . . . . .
H105 H 0.0415 0.2725 0.3279 0.059 Uiso 1 1 calc R U . . .
H106 H 0.0142 0.3421 0.2630 0.059 Uiso 1 1 calc R U . . .
H107 H 0.0132 0.3627 0.3461 0.059 Uiso 1 1 calc R U . . .
C62 C 0.1068(4) 0.3643(8) 0.2692(6) 0.046(3) Uani 1 1 d . . . . .
H108 H 0.1408 0.3867 0.2844 0.069 Uiso 1 1 calc R U . . .
H109 H 0.0901 0.3907 0.2209 0.069 Uiso 1 1 calc R U . . .
H110 H 0.1066 0.2956 0.2660 0.069 Uiso 1 1 calc R U . . .
C63 C 0.0806(4) 0.6656(6) 0.3608(6) 0.033(2) Uani 1 1 d . . . . .
H111 H 0.0562 0.6544 0.3882 0.049 Uiso 1 1 calc R U . . .
H112 H 0.0641 0.6909 0.3119 0.049 Uiso 1 1 calc R U . . .
H113 H 0.1050 0.7107 0.3877 0.049 Uiso 1 1 calc R U . . .
C64 C 0.1394(3) 0.5915(8) 0.2997(5) 0.033(2) Uani 1 1 d . . . . .
H114 H 0.1194 0.5890 0.2483 0.050 Uiso 1 1 calc R U . . .
H115 H 0.1653 0.5438 0.3077 0.050 Uiso 1 1 calc R U . . .
H116 H 0.1544 0.6537 0.3101 0.050 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
S1 N1 1.705(7) . ?
S1 S4 2.055(3) . ?
S2 C12 1.817(9) . ?
S2 C13 1.832(10) . ?
S3 C20 1.806(9) . ?
S3 C21 1.816(10) . ?
S4 N2 1.721(7) . ?
S5 N3 1.705(7) . ?
S5 S8 2.056(3) . ?
S6 C45 1.845(14) . ?
S6 C44 1.922(13) . ?
S9 C44 1.751(16) . ?
S9 C45 1.99(3) . ?
C44 C43 1.553(15) . ?
C44 H78 0.9900 . ?
C44 H79 0.9900 . ?
C44 H117 0.9900 . ?
C44 H118 0.9900 . ?
C45 C46 1.482(16) . ?
C45 H80 0.9900 . ?
C45 H81 0.9900 . ?
C45 H119 0.9900 . ?
C45 H120 0.9900 . ?
S7 C53 1.820(12) . ?
S7 C52 1.823(9) . ?
S8 N4 1.707(8) . ?
O1 C10 1.340(10) . ?
O1 C3 1.469(9) . ?
O2 C10 1.232(10) . ?
O3 C23 1.212(11) . ?
O4 C23 1.357(10) . ?
O4 C24 1.482(9) . ?
O5 C42 1.360(11) . ?
O5 C35 1.476(10) . ?
O6 C42 1.200(12) . ?
O7 C55 1.194(12) . ?
O8 C55 1.352(11) . ?
O8 C56 1.465(10) . ?
N1 C1 1.497(10) . ?
N1 C5 1.504(10) . ?
N2 C26 1.513(10) . ?
N2 C27 1.528(10) . ?
N3 C33 1.511(10) . ?
N3 C37 1.513(10) . ?
N4 C59 1.516(11) . ?
N4 C58 1.519(11) . ?
C1 C7 1.534(12) . ?
C1 C6 1.552(12) . ?
C1 C2 1.575(12) . ?
C2 C3 1.518(11) . ?
C2 H1 0.9900 . ?
C2 H2 0.9900 . ?
C3 C4 1.513(12) . ?
C3 H3 1.0000 . ?
C4 C5 1.537(12) . ?
C4 H4 0.9900 . ?
C4 H5 0.9900 . ?
C5 C8 1.545(12) . ?
C5 C9 1.549(12) . ?
C6 H6 0.9800 . ?
C6 H7 0.9800 . ?
C6 H8 0.9800 . ?
C7 H9 0.9800 . ?
C7 H10 0.9800 . ?
C7 H11 0.9800 . ?
C8 H12 0.9800 . ?
C8 H13 0.9800 . ?
C8 H14 0.9800 . ?
C9 H15 0.9800 . ?
C9 H16 0.9800 . ?
C9 H17 0.9800 . ?
C10 C11 1.490(11) . ?
C11 C12 1.537(11) . ?
C11 H18 0.9900 . ?
C11 H19 0.9900 . ?
C12 H20 0.9900 . ?
C12 H21 0.9900 . ?
C13 C14 1.524(12) . ?
C13 H22 0.9900 . ?
C13 H23 0.9900 . ?
C14 C15 1.533(12) . ?
C14 H24 0.9900 . ?
C14 H25 0.9900 . ?
C15 C16 1.523(12) . ?
C15 H26 0.9900 . ?
C15 H27 0.9900 . ?
C16 C17 1.520(12) . ?
C16 H28 0.9900 . ?
C16 H29 0.9900 . ?
C17 C18 1.537(12) . ?
C17 H30 0.9900 . ?
C17 H31 0.9900 . ?
C18 C19 1.549(12) . ?
C18 H32 0.9900 . ?
C18 H33 0.9900 . ?
C19 C20 1.531(13) . ?
C19 H34 0.9900 . ?
C19 H35 0.9900 . ?
C20 H36 0.9900 . ?
C20 H37 0.9900 . ?
C21 C22 1.545(13) . ?
C21 H38 0.9900 . ?
C21 H39 0.9900 . ?
C22 C23 1.523(12) . ?
C22 H40 0.9900 . ?
C22 H41 0.9900 . ?
C24 C25 1.503(11) . ?
C24 C28 1.512(11) . ?
C24 H42 1.0000 . ?
C25 C26 1.536(11) . ?
C25 H43 0.9900 . ?
C25 H44 0.9900 . ?
C26 C30 1.531(12) . ?
C26 C29 1.538(12) . ?
C27 C32 1.536(12) . ?
C27 C31 1.537(12) . ?
C27 C28 1.553(11) . ?
C28 H45 0.9900 . ?
C28 H46 0.9900 . ?
C29 H47 0.9800 . ?
C29 H48 0.9800 . ?
C29 H49 0.9800 . ?
C30 H50 0.9800 . ?
C30 H51 0.9800 . ?
C30 H52 0.9800 . ?
C31 H53 0.9800 . ?
C31 H54 0.9800 . ?
C31 H55 0.9800 . ?
C32 H56 0.9800 . ?
C32 H57 0.9800 . ?
C32 H58 0.9800 . ?
C33 C38 1.546(12) . ?
C33 C34 1.554(11) . ?
C33 C39 1.557(12) . ?
C34 C35 1.514(12) . ?
C34 H59 0.9900 . ?
C34 H60 0.9900 . ?
C35 C36 1.527(11) . ?
C35 H61 1.0000 . ?
C36 C37 1.546(12) . ?
C36 H62 0.9900 . ?
C36 H63 0.9900 . ?
C37 C41 1.541(11) . ?
C37 C40 1.551(11) . ?
C38 H64 0.9800 . ?
C38 H65 0.9800 . ?
C38 H66 0.9800 . ?
C39 H67 0.9800 . ?
C39 H68 0.9800 . ?
C39 H69 0.9800 . ?
C40 H70 0.9800 . ?
C40 H71 0.9800 . ?
C40 H72 0.9800 . ?
C41 H73 0.9800 . ?
C41 H74 0.9800 . ?
C41 H75 0.9800 . ?
C42 C43 1.495(12) . ?
C43 H76 0.9900 . ?
C43 H77 0.9900 . ?
C46 C47 1.528(9) . ?
C46 H82 0.9900 . ?
C46 H83 0.9900 . ?
C47 C48 1.527(9) . ?
C47 H84 0.9900 . ?
C47 H85 0.9900 . ?
C48 C49 1.516(9) . ?
C48 H86 0.9900 . ?
C48 H87 0.9900 . ?
C49 C50 1.531(9) . ?
C49 H88 0.9900 . ?
C49 H89 0.9900 . ?
C50 C51 1.526(9) . ?
C50 H90 0.9900 . ?
C50 H91 0.9900 . ?
C51 C52 1.520(9) . ?
C51 H92 0.9900 . ?
C51 H93 0.9900 . ?
C52 H94 0.9900 . ?
C52 H95 0.9900 . ?
C53 C54 1.444(16) . ?
C53 H96 0.9900 . ?
C53 H97 0.9900 . ?
C54 C55 1.530(13) . ?
C54 H98 0.9900 . ?
C54 H99 0.9900 . ?
C56 C60 1.519(12) . ?
C56 C57 1.531(12) . ?
C56 H100 1.0000 . ?
C57 C58 1.541(13) . ?
C57 H101 0.9900 . ?
C57 H102 0.9900 . ?
C58 C61 1.518(13) . ?
C58 C62 1.560(14) . ?
C59 C60 1.529(13) . ?
C59 C63 1.546(13) . ?
C59 C64 1.559(12) . ?
C60 H103 0.9900 . ?
C60 H104 0.9900 . ?
C61 H105 0.9800 . ?
C61 H106 0.9800 . ?
C61 H107 0.9800 . ?
C62 H108 0.9800 . ?
C62 H109 0.9800 . ?
C62 H110 0.9800 . ?
C63 H111 0.9800 . ?
C63 H112 0.9800 . ?
C63 H113 0.9800 . ?
C64 H114 0.9800 . ?
C64 H115 0.9800 . ?
C64 H116 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
N1 S1 S4 109.1(2) . . ?
C12 S2 C13 102.7(4) . . ?
C20 S3 C21 101.0(5) . . ?
N2 S4 S1 110.0(2) . . ?
N3 S5 S8 109.0(3) . . ?
C45 S6 C44 97.3(6) . . ?
C44 S9 C45 98.0(9) . . ?
C43 C44 S9 125.9(11) . . ?
C43 C44 S6 103.3(8) . . ?
C43 C44 H78 111.1 . . ?
S6 C44 H78 111.1 . . ?
C43 C44 H79 111.1 . . ?
S6 C44 H79 111.1 . . ?
H78 C44 H79 109.1 . . ?
C43 C44 H117 105.8 . . ?
S9 C44 H117 105.8 . . ?
C43 C44 H118 105.8 . . ?
S9 C44 H118 105.8 . . ?
H117 C44 H118 106.2 . . ?
C46 C45 S6 111.4(9) . . ?
C46 C45 S9 121.9(10) . . ?
C46 C45 H80 109.3 . . ?
S6 C45 H80 109.3 . . ?
C46 C45 H81 109.3 . . ?
S6 C45 H81 109.3 . . ?
H80 C45 H81 108.0 . . ?
C46 C45 H119 106.9 . . ?
S9 C45 H119 106.9 . . ?
C46 C45 H120 106.9 . . ?
S9 C45 H120 106.9 . . ?
H119 C45 H120 106.7 . . ?
C53 S7 C52 102.3(7) . . ?
N4 S8 S5 109.6(3) . . ?
C10 O1 C3 120.1(6) . . ?
C23 O4 C24 118.0(6) . . ?
C42 O5 C35 116.2(7) . . ?
C55 O8 C56 115.6(7) . . ?
C1 N1 C5 122.1(6) . . ?
C1 N1 S1 115.4(5) . . ?
C5 N1 S1 112.6(5) . . ?
C26 N2 C27 120.4(6) . . ?
C26 N2 S4 113.3(5) . . ?
C27 N2 S4 110.7(5) . . ?
C33 N3 C37 119.5(6) . . ?
C33 N3 S5 112.8(5) . . ?
C37 N3 S5 113.4(5) . . ?
C59 N4 C58 120.2(7) . . ?
C59 N4 S8 114.4(6) . . ?
C58 N4 S8 112.7(6) . . ?
N1 C1 C7 113.2(7) . . ?
N1 C1 C6 109.3(6) . . ?
C7 C1 C6 109.1(7) . . ?
N1 C1 C2 107.7(6) . . ?
C7 C1 C2 111.0(7) . . ?
C6 C1 C2 106.2(7) . . ?
C3 C2 C1 112.0(7) . . ?
C3 C2 H1 109.2 . . ?
C1 C2 H1 109.2 . . ?
C3 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
H1 C2 H2 107.9 . . ?
O1 C3 C4 106.3(6) . . ?
O1 C3 C2 108.4(7) . . ?
C4 C3 C2 109.8(7) . . ?
O1 C3 H3 110.8 . . ?
C4 C3 H3 110.8 . . ?
C2 C3 H3 110.8 . . ?
C3 C4 C5 114.0(7) . . ?
C3 C4 H4 108.7 . . ?
C5 C4 H4 108.7 . . ?
C3 C4 H5 108.7 . . ?
C5 C4 H5 108.7 . . ?
H4 C4 H5 107.6 . . ?
N1 C5 C4 107.8(6) . . ?
N1 C5 C8 109.8(7) . . ?
C4 C5 C8 106.8(7) . . ?
N1 C5 C9 112.5(7) . . ?
C4 C5 C9 111.1(7) . . ?
C8 C5 C9 108.8(7) . . ?
C1 C6 H6 109.5 . . ?
C1 C6 H7 109.5 . . ?
H6 C6 H7 109.5 . . ?
C1 C6 H8 109.5 . . ?
H6 C6 H8 109.5 . . ?
H7 C6 H8 109.5 . . ?
C1 C7 H9 109.5 . . ?
C1 C7 H10 109.5 . . ?
H9 C7 H10 109.5 . . ?
C1 C7 H11 109.5 . . ?
H9 C7 H11 109.5 . . ?
H10 C7 H11 109.5 . . ?
C5 C8 H12 109.5 . . ?
C5 C8 H13 109.5 . . ?
H12 C8 H13 109.5 . . ?
C5 C8 H14 109.5 . . ?
H12 C8 H14 109.5 . . ?
H13 C8 H14 109.5 . . ?
C5 C9 H15 109.5 . . ?
C5 C9 H16 109.5 . . ?
H15 C9 H16 109.5 . . ?
C5 C9 H17 109.5 . . ?
H15 C9 H17 109.5 . . ?
H16 C9 H17 109.5 . . ?
O2 C10 O1 123.6(8) . . ?
O2 C10 C11 124.0(7) . . ?
O1 C10 C11 112.4(7) . . ?
C10 C11 C12 112.2(7) . . ?
C10 C11 H18 109.2 . . ?
C12 C11 H18 109.2 . . ?
C10 C11 H19 109.2 . . ?
C12 C11 H19 109.2 . . ?
H18 C11 H19 107.9 . . ?
C11 C12 S2 115.3(6) . . ?
C11 C12 H20 108.5 . . ?
S2 C12 H20 108.5 . . ?
C11 C12 H21 108.5 . . ?
S2 C12 H21 108.5 . . ?
H20 C12 H21 107.5 . . ?
C14 C13 S2 114.2(7) . . ?
C14 C13 H22 108.7 . . ?
S2 C13 H22 108.7 . . ?
C14 C13 H23 108.7 . . ?
S2 C13 H23 108.7 . . ?
H22 C13 H23 107.6 . . ?
C13 C14 C15 114.3(7) . . ?
C13 C14 H24 108.7 . . ?
C15 C14 H24 108.7 . . ?
C13 C14 H25 108.7 . . ?
C15 C14 H25 108.7 . . ?
H24 C14 H25 107.6 . . ?
C16 C15 C14 115.5(7) . . ?
C16 C15 H26 108.4 . . ?
C14 C15 H26 108.4 . . ?
C16 C15 H27 108.4 . . ?
C14 C15 H27 108.4 . . ?
H26 C15 H27 107.5 . . ?
C17 C16 C15 112.9(7) . . ?
C17 C16 H28 109.0 . . ?
C15 C16 H28 109.0 . . ?
C17 C16 H29 109.0 . . ?
C15 C16 H29 109.0 . . ?
H28 C16 H29 107.8 . . ?
C16 C17 C18 115.4(8) . . ?
C16 C17 H30 108.4 . . ?
C18 C17 H30 108.4 . . ?
C16 C17 H31 108.4 . . ?
C18 C17 H31 108.4 . . ?
H30 C17 H31 107.5 . . ?
C17 C18 C19 109.7(7) . . ?
C17 C18 H32 109.7 . . ?
C19 C18 H32 109.7 . . ?
C17 C18 H33 109.7 . . ?
C19 C18 H33 109.7 . . ?
H32 C18 H33 108.2 . . ?
C20 C19 C18 115.9(7) . . ?
C20 C19 H34 108.3 . . ?
C18 C19 H34 108.3 . . ?
C20 C19 H35 108.3 . . ?
C18 C19 H35 108.3 . . ?
H34 C19 H35 107.4 . . ?
C19 C20 S3 111.2(6) . . ?
C19 C20 H36 109.4 . . ?
S3 C20 H36 109.4 . . ?
C19 C20 H37 109.4 . . ?
S3 C20 H37 109.4 . . ?
H36 C20 H37 108.0 . . ?
C22 C21 S3 113.6(6) . . ?
C22 C21 H38 108.8 . . ?
S3 C21 H38 108.8 . . ?
C22 C21 H39 108.8 . . ?
S3 C21 H39 108.8 . . ?
H38 C21 H39 107.7 . . ?
C23 C22 C21 109.6(8) . . ?
C23 C22 H40 109.8 . . ?
C21 C22 H40 109.8 . . ?
C23 C22 H41 109.8 . . ?
C21 C22 H41 109.8 . . ?
H40 C22 H41 108.2 . . ?
O3 C23 O4 124.8(8) . . ?
O3 C23 C22 125.3(8) . . ?
O4 C23 C22 109.8(7) . . ?
O4 C24 C25 106.7(6) . . ?
O4 C24 C28 109.8(7) . . ?
C25 C24 C28 110.0(7) . . ?
O4 C24 H42 110.1 . . ?
C25 C24 H42 110.1 . . ?
C28 C24 H42 110.1 . . ?
C24 C25 C26 112.6(7) . . ?
C24 C25 H43 109.1 . . ?
C26 C25 H43 109.1 . . ?
C24 C25 H44 109.1 . . ?
C26 C25 H44 109.1 . . ?
H43 C25 H44 107.8 . . ?
N2 C26 C30 113.8(7) . . ?
N2 C26 C25 109.0(6) . . ?
C30 C26 C25 109.5(7) . . ?
N2 C26 C29 108.4(6) . . ?
C30 C26 C29 109.1(7) . . ?
C25 C26 C29 106.9(7) . . ?
N2 C27 C32 112.7(7) . . ?
N2 C27 C31 108.9(7) . . ?
C32 C27 C31 108.9(7) . . ?
N2 C27 C28 108.1(6) . . ?
C32 C27 C28 110.3(7) . . ?
C31 C27 C28 107.8(7) . . ?
C24 C28 C27 112.8(7) . . ?
C24 C28 H45 109.0 . . ?
C27 C28 H45 109.0 . . ?
C24 C28 H46 109.0 . . ?
C27 C28 H46 109.0 . . ?
H45 C28 H46 107.8 . . ?
C26 C29 H47 109.5 . . ?
C26 C29 H48 109.5 . . ?
H47 C29 H48 109.5 . . ?
C26 C29 H49 109.5 . . ?
H47 C29 H49 109.5 . . ?
H48 C29 H49 109.5 . . ?
C26 C30 H50 109.5 . . ?
C26 C30 H51 109.5 . . ?
H50 C30 H51 109.5 . . ?
C26 C30 H52 109.5 . . ?
H50 C30 H52 109.5 . . ?
H51 C30 H52 109.5 . . ?
C27 C31 H53 109.5 . . ?
C27 C31 H54 109.5 . . ?
H53 C31 H54 109.5 . . ?
C27 C31 H55 109.5 . . ?
H53 C31 H55 109.5 . . ?
H54 C31 H55 109.5 . . ?
C27 C32 H56 109.5 . . ?
C27 C32 H57 109.5 . . ?
H56 C32 H57 109.5 . . ?
C27 C32 H58 109.5 . . ?
H56 C32 H58 109.5 . . ?
H57 C32 H58 109.5 . . ?
N3 C33 C38 108.9(7) . . ?
N3 C33 C34 108.0(6) . . ?
C38 C33 C34 107.9(7) . . ?
N3 C33 C39 113.7(7) . . ?
C38 C33 C39 107.5(7) . . ?
C34 C33 C39 110.7(7) . . ?
C35 C34 C33 112.4(7) . . ?
C35 C34 H59 109.1 . . ?
C33 C34 H59 109.1 . . ?
C35 C34 H60 109.1 . . ?
C33 C34 H60 109.1 . . ?
H59 C34 H60 107.9 . . ?
O5 C35 C34 109.4(7) . . ?
O5 C35 C36 104.5(7) . . ?
C34 C35 C36 108.6(7) . . ?
O5 C35 H61 111.3 . . ?
C34 C35 H61 111.3 . . ?
C36 C35 H61 111.3 . . ?
C35 C36 C37 112.2(7) . . ?
C35 C36 H62 109.2 . . ?
C37 C36 H62 109.2 . . ?
C35 C36 H63 109.2 . . ?
C37 C36 H63 109.2 . . ?
H62 C36 H63 107.9 . . ?
N3 C37 C41 114.6(7) . . ?
N3 C37 C36 109.0(7) . . ?
C41 C37 C36 110.0(7) . . ?
N3 C37 C40 109.3(6) . . ?
C41 C37 C40 107.6(7) . . ?
C36 C37 C40 106.0(7) . . ?
C33 C38 H64 109.5 . . ?
C33 C38 H65 109.5 . . ?
H64 C38 H65 109.5 . . ?
C33 C38 H66 109.5 . . ?
H64 C38 H66 109.5 . . ?
H65 C38 H66 109.5 . . ?
C33 C39 H67 109.5 . . ?
C33 C39 H68 109.5 . . ?
H67 C39 H68 109.5 . . ?
C33 C39 H69 109.5 . . ?
H67 C39 H69 109.5 . . ?
H68 C39 H69 109.5 . . ?
C37 C40 H70 109.5 . . ?
C37 C40 H71 109.5 . . ?
H70 C40 H71 109.5 . . ?
C37 C40 H72 109.5 . . ?
H70 C40 H72 109.5 . . ?
H71 C40 H72 109.5 . . ?
C37 C41 H73 109.5 . . ?
C37 C41 H74 109.5 . . ?
H73 C41 H74 109.5 . . ?
C37 C41 H75 109.5 . . ?
H73 C41 H75 109.5 . . ?
H74 C41 H75 109.5 . . ?
O6 C42 O5 124.0(8) . . ?
O6 C42 C43 125.3(9) . . ?
O5 C42 C43 110.6(8) . . ?
C42 C43 C44 113.7(8) . . ?
C42 C43 H76 108.8 . . ?
C44 C43 H76 108.8 . . ?
C42 C43 H77 108.8 . . ?
C44 C43 H77 108.8 . . ?
H76 C43 H77 107.7 . . ?
C45 C46 C47 113.5(11) . . ?
C45 C46 H82 108.9 . . ?
C47 C46 H82 108.9 . . ?
C45 C46 H83 108.9 . . ?
C47 C46 H83 108.9 . . ?
H82 C46 H83 107.7 . . ?
C48 C47 C46 114.5(10) . . ?
C48 C47 H84 108.6 . . ?
C46 C47 H84 108.6 . . ?
C48 C47 H85 108.6 . . ?
C46 C47 H85 108.6 . . ?
H84 C47 H85 107.6 . . ?
C49 C48 C47 111.9(10) . . ?
C49 C48 H86 109.2 . . ?
C47 C48 H86 109.2 . . ?
C49 C48 H87 109.2 . . ?
C47 C48 H87 109.2 . . ?
H86 C48 H87 107.9 . . ?
C48 C49 C50 118.1(10) . . ?
C48 C49 H88 107.8 . . ?
C50 C49 H88 107.8 . . ?
C48 C49 H89 107.8 . . ?
C50 C49 H89 107.8 . . ?
H88 C49 H89 107.1 . . ?
C51 C50 C49 110.5(9) . . ?
C51 C50 H90 109.6 . . ?
C49 C50 H90 109.6 . . ?
C51 C50 H91 109.6 . . ?
C49 C50 H91 109.6 . . ?
H90 C50 H91 108.1 . . ?
C52 C51 C50 113.3(12) . . ?
C52 C51 H92 108.9 . . ?
C50 C51 H92 108.9 . . ?
C52 C51 H93 108.9 . . ?
C50 C51 H93 108.9 . . ?
H92 C51 H93 107.7 . . ?
C51 C52 S7 111.0(10) . . ?
C51 C52 H94 109.4 . . ?
S7 C52 H94 109.4 . . ?
C51 C52 H95 109.4 . . ?
S7 C52 H95 109.4 . . ?
H94 C52 H95 108.0 . . ?
C54 C53 S7 114.1(10) . . ?
C54 C53 H96 108.7 . . ?
S7 C53 H96 108.7 . . ?
C54 C53 H97 108.7 . . ?
S7 C53 H97 108.7 . . ?
H96 C53 H97 107.6 . . ?
C53 C54 C55 117.0(9) . . ?
C53 C54 H98 108.0 . . ?
C55 C54 H98 108.0 . . ?
C53 C54 H99 108.0 . . ?
C55 C54 H99 108.0 . . ?
H98 C54 H99 107.3 . . ?
O7 C55 O8 125.5(9) . . ?
O7 C55 C54 123.8(9) . . ?
O8 C55 C54 110.6(8) . . ?
O8 C56 C60 109.7(7) . . ?
O8 C56 C57 106.4(7) . . ?
C60 C56 C57 109.6(7) . . ?
O8 C56 H100 110.3 . . ?
C60 C56 H100 110.3 . . ?
C57 C56 H100 110.3 . . ?
C56 C57 C58 112.0(8) . . ?
C56 C57 H101 109.2 . . ?
C58 C57 H101 109.2 . . ?
C56 C57 H102 109.2 . . ?
C58 C57 H102 109.2 . . ?
H101 C57 H102 107.9 . . ?
C61 C58 N4 109.4(7) . . ?
C61 C58 C57 107.5(8) . . ?
N4 C58 C57 108.3(7) . . ?
C61 C58 C62 108.3(8) . . ?
N4 C58 C62 112.9(8) . . ?
C57 C58 C62 110.3(8) . . ?
N4 C59 C60 109.4(7) . . ?
N4 C59 C63 108.0(7) . . ?
C60 C59 C63 107.3(7) . . ?
N4 C59 C64 113.1(7) . . ?
C60 C59 C64 111.5(7) . . ?
C63 C59 C64 107.3(8) . . ?
C56 C60 C59 111.8(7) . . ?
C56 C60 H103 109.3 . . ?
C59 C60 H103 109.3 . . ?
C56 C60 H104 109.3 . . ?
C59 C60 H104 109.3 . . ?
H103 C60 H104 107.9 . . ?
C58 C61 H105 109.5 . . ?
C58 C61 H106 109.5 . . ?
H105 C61 H106 109.5 . . ?
C58 C61 H107 109.5 . . ?
H105 C61 H107 109.5 . . ?
H106 C61 H107 109.5 . . ?
C58 C62 H108 109.5 . . ?
C58 C62 H109 109.5 . . ?
H108 C62 H109 109.5 . . ?
C58 C62 H110 109.5 . . ?
H108 C62 H110 109.5 . . ?
H109 C62 H110 109.5 . . ?
C59 C63 H111 109.5 . . ?
C59 C63 H112 109.5 . . ?
H111 C63 H112 109.5 . . ?
C59 C63 H113 109.5 . . ?
H111 C63 H113 109.5 . . ?
H112 C63 H113 109.5 . . ?
C59 C64 H114 109.5 . . ?
C59 C64 H115 109.5 . . ?
H114 C64 H115 109.5 . . ?
C59 C64 H116 109.5 . . ?
H114 C64 H116 109.5 . . ?
H115 C64 H116 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C45 S9 C44 C43 -107.6(10) . . . . ?
C44 S6 C45 C46 176.9(10) . . . . ?
S4 S1 N1 C1 94.1(5) . . . . ?
S4 S1 N1 C5 -119.4(5) . . . . ?
S1 S4 N2 C26 95.0(5) . . . . ?
S1 S4 N2 C27 -126.3(5) . . . . ?
S8 S5 N3 C33 126.4(5) . . . . ?
S8 S5 N3 C37 -93.8(5) . . . . ?
S5 S8 N4 C59 -95.5(6) . . . . ?
S5 S8 N4 C58 122.5(6) . . . . ?
C5 N1 C1 C7 -75.6(9) . . . . ?
S1 N1 C1 C7 67.4(8) . . . . ?
C5 N1 C1 C6 162.5(7) . . . . ?
S1 N1 C1 C6 -54.4(8) . . . . ?
C5 N1 C1 C2 47.6(9) . . . . ?
S1 N1 C1 C2 -169.4(5) . . . . ?
N1 C1 C2 C3 -50.9(9) . . . . ?
C7 C1 C2 C3 73.6(9) . . . . ?
C6 C1 C2 C3 -167.9(7) . . . . ?
C10 O1 C3 C4 -126.3(8) . . . . ?
C10 O1 C3 C2 115.8(8) . . . . ?
C1 C2 C3 O1 174.5(6) . . . . ?
C1 C2 C3 C4 58.8(9) . . . . ?
O1 C3 C4 C5 -176.1(6) . . . . ?
C2 C3 C4 C5 -59.1(9) . . . . ?
C1 N1 C5 C4 -46.8(10) . . . . ?
S1 N1 C5 C4 169.3(5) . . . . ?
C1 N1 C5 C8 -162.7(7) . . . . ?
S1 N1 C5 C8 53.3(8) . . . . ?
C1 N1 C5 C9 76.0(9) . . . . ?
S1 N1 C5 C9 -67.9(8) . . . . ?
C3 C4 C5 N1 49.9(9) . . . . ?
C3 C4 C5 C8 167.7(7) . . . . ?
C3 C4 C5 C9 -73.8(9) . . . . ?
C3 O1 C10 O2 -7.0(13) . . . . ?
C3 O1 C10 C11 171.3(7) . . . . ?
O2 C10 C11 C12 47.3(12) . . . . ?
O1 C10 C11 C12 -131.0(8) . . . . ?
C10 C11 C12 S2 60.2(9) . . . . ?
C13 S2 C12 C11 61.2(7) . . . . ?
C12 S2 C13 C14 -98.0(7) . . . . ?
S2 C13 C14 C15 -171.3(6) . . . . ?
C13 C14 C15 C16 178.2(8) . . . . ?
C14 C15 C16 C17 -162.9(8) . . . . ?
C15 C16 C17 C18 179.9(8) . . . . ?
C16 C17 C18 C19 -166.7(8) . . . . ?
C17 C18 C19 C20 -176.0(8) . . . . ?
C18 C19 C20 S3 70.7(9) . . . . ?
C21 S3 C20 C19 165.7(7) . . . . ?
C20 S3 C21 C22 58.5(8) . . . . ?
S3 C21 C22 C23 54.3(9) . . . . ?
C24 O4 C23 O3 -2.4(13) . . . . ?
C24 O4 C23 C22 178.4(7) . . . . ?
C21 C22 C23 O3 65.6(12) . . . . ?
C21 C22 C23 O4 -115.3(8) . . . . ?
C23 O4 C24 C25 154.8(7) . . . . ?
C23 O4 C24 C28 -86.0(9) . . . . ?
O4 C24 C25 C26 179.6(6) . . . . ?
C28 C24 C25 C26 60.6(9) . . . . ?
C27 N2 C26 C30 -76.5(9) . . . . ?
S4 N2 C26 C30 57.7(8) . . . . ?
C27 N2 C26 C25 45.9(9) . . . . ?
S4 N2 C26 C25 -179.9(5) . . . . ?
C27 N2 C26 C29 162.0(7) . . . . ?
S4 N2 C26 C29 -63.8(7) . . . . ?
C24 C25 C26 N2 -51.5(9) . . . . ?
C24 C25 C26 C30 73.5(9) . . . . ?
C24 C25 C26 C29 -168.4(7) . . . . ?
C26 N2 C27 C32 77.2(9) . . . . ?
S4 N2 C27 C32 -58.1(8) . . . . ?
C26 N2 C27 C31 -161.9(7) . . . . ?
S4 N2 C27 C31 62.9(7) . . . . ?
C26 N2 C27 C28 -45.0(9) . . . . ?
S4 N2 C27 C28 179.7(5) . . . . ?
O4 C24 C28 C27 -177.1(7) . . . . ?
C25 C24 C28 C27 -60.0(9) . . . . ?
N2 C27 C28 C24 49.9(9) . . . . ?
C32 C27 C28 C24 -73.7(9) . . . . ?
C31 C27 C28 C24 167.5(7) . . . . ?
C37 N3 C33 C38 165.1(7) . . . . ?
S5 N3 C33 C38 -57.8(8) . . . . ?
C37 N3 C33 C34 48.2(9) . . . . ?
S5 N3 C33 C34 -174.7(6) . . . . ?
C37 N3 C33 C39 -75.1(9) . . . . ?
S5 N3 C33 C39 62.0(8) . . . . ?
N3 C33 C34 C35 -53.6(9) . . . . ?
C38 C33 C34 C35 -171.2(8) . . . . ?
C39 C33 C34 C35 71.5(9) . . . . ?
C42 O5 C35 C34 80.7(10) . . . . ?
C42 O5 C35 C36 -163.1(8) . . . . ?
C33 C34 C35 O5 175.0(7) . . . . ?
C33 C34 C35 C36 61.4(10) . . . . ?
O5 C35 C36 C37 -177.1(7) . . . . ?
C34 C35 C36 C37 -60.4(10) . . . . ?
C33 N3 C37 C41 76.0(9) . . . . ?
S5 N3 C37 C41 -60.9(8) . . . . ?
C33 N3 C37 C36 -47.8(9) . . . . ?
S5 N3 C37 C36 175.3(5) . . . . ?
C33 N3 C37 C40 -163.1(7) . . . . ?
S5 N3 C37 C40 60.0(8) . . . . ?
C35 C36 C37 N3 51.8(9) . . . . ?
C35 C36 C37 C41 -74.7(9) . . . . ?
C35 C36 C37 C40 169.3(7) . . . . ?
C35 O5 C42 O6 0.3(15) . . . . ?
C35 O5 C42 C43 177.5(7) . . . . ?
O6 C42 C43 C44 -134.1(12) . . . . ?
O5 C42 C43 C44 48.7(11) . . . . ?
S9 C44 C43 C42 72.2(16) . . . . ?
S6 C44 C43 C42 53.8(9) . . . . ?
S6 C45 C46 C47 174.5(12) . . . . ?
S9 C45 C46 C47 146.6(14) . . . . ?
C45 C46 C47 C48 177.2(13) . . . . ?
C46 C47 C48 C49 151.0(17) . . . . ?
C47 C48 C49 C50 166.4(18) . . . . ?
C48 C49 C50 C51 -176.0(19) . . . . ?
C49 C50 C51 C52 -176.6(17) . . . . ?
C50 C51 C52 S7 -70(2) . . . . ?
C53 S7 C52 C51 104.9(13) . . . . ?
C52 S7 C53 C54 178.2(9) . . . . ?
S7 C53 C54 C55 58.1(14) . . . . ?
C56 O8 C55 O7 5.9(14) . . . . ?
C56 O8 C55 C54 -173.4(8) . . . . ?
C53 C54 C55 O7 -140.7(12) . . . . ?
C53 C54 C55 O8 38.6(14) . . . . ?
C55 O8 C56 C60 -91.8(9) . . . . ?
C55 O8 C56 C57 149.8(8) . . . . ?
O8 C56 C57 C58 179.7(7) . . . . ?
C60 C56 C57 C58 61.1(10) . . . . ?
C59 N4 C58 C61 163.2(8) . . . . ?
S8 N4 C58 C61 -57.2(10) . . . . ?
C59 N4 C58 C57 46.3(11) . . . . ?
S8 N4 C58 C57 -174.1(6) . . . . ?
C59 N4 C58 C62 -76.2(10) . . . . ?
S8 N4 C58 C62 63.4(9) . . . . ?
C56 C57 C58 C61 -169.6(8) . . . . ?
C56 C57 C58 N4 -51.5(10) . . . . ?
C56 C57 C58 C62 72.6(10) . . . . ?
C58 N4 C59 C60 -46.6(10) . . . . ?
S8 N4 C59 C60 174.5(6) . . . . ?
C58 N4 C59 C63 -163.0(8) . . . . ?
S8 N4 C59 C63 58.0(8) . . . . ?
C58 N4 C59 C64 78.3(10) . . . . ?
S8 N4 C59 C64 -60.6(9) . . . . ?
O8 C56 C60 C59 -177.3(7) . . . . ?
C57 C56 C60 C59 -60.8(9) . . . . ?
N4 C59 C60 C56 51.6(9) . . . . ?
C63 C59 C60 C56 168.5(7) . . . . ?
C64 C59 C60 C56 -74.3(9) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate/heptane'
####################################################################### 
# 
# 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_MMC5S
_database_code_depnum_ccdc_archive 'CCDC 2261421'
loop_
_audit_author_name
_audit_author_address
'Shigeki KUWATA'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C29 H52 N2 O4 S4'
_chemical_formula_moiety         'C29 H52 N2 O4 S4'
_chemical_formula_weight         620.98
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_vrf_PLAT910_MMC5S               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         51 Note  
RESPONSE: Refelctions below 5 degrees were blocked by the beamstop shadow.
;
#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   28.460(2)
_cell_length_b                   45.626(3)
_cell_length_c                   23.4507(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.944(3)
_cell_angle_gamma                90.0000
_cell_volume                     30434(4)
_cell_formula_units_Z            36
_cell_measurement_reflns_used    30745
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12096.00
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.994

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            166950
_diffrn_reflns_av_unetI/netI     0.1392
_diffrn_reflns_av_R_equivalents  0.1566
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.030
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             68028
_reflns_number_gt                54418
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_max     0.952
_reflns_Friedel_fraction_full    0.970

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0915
_refine_ls_wR_factor_ref         0.2555
_refine_ls_wR_factor_gt          0.2342
_refine_ls_number_restraints     91
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         68028
_refine_ls_number_parameters     3249
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1287P)²+39.0130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.004
_refine_diff_density_max         2.05
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.45(6)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.69578(7) 0.51184(6) 0.27254(8) 0.0390(6) Uani 1 1 d . . . . .
S2 S 0.50786(7) 0.63240(5) 0.04734(10) 0.0302(5) Uani 1 1 d . . . . .
S3 S 0.45229(8) 0.62844(5) 0.37529(10) 0.0342(5) Uani 1 1 d . . . . .
S4 S 0.65422(8) 0.49340(5) 0.33352(8) 0.0326(5) Uani 1 1 d . . . . .
S5 S 0.68557(7) 0.82729(5) 0.76660(8) 0.0277(4) Uani 1 1 d . . . . .
S6 S 0.49937(8) 0.70049(5) 0.55082(9) 0.0323(5) Uani 1 1 d . . . . .
S7 S 0.44646(7) 0.70307(4) 0.87909(8) 0.0245(4) Uani 1 1 d . . . . .
S8 S 0.64061(8) 0.84410(4) 0.82588(9) 0.0286(4) Uani 1 1 d . . . . .
S9 S 0.67661(8) 0.67784(4) 0.68943(9) 0.0272(4) Uani 1 1 d . . . . .
S10 S 0.87517(7) 0.53561(4) 0.64544(8) 0.0225(4) Uani 1 1 d . . . . .
S11 S 0.81694(7) 0.53443(4) 0.97321(8) 0.0233(4) Uani 1 1 d . . . . .
S12 S 0.63296(7) 0.66152(5) 0.75099(8) 0.0266(4) Uani 1 1 d . . . . .
S13 S 0.45701(7) 0.71425(4) 0.24846(8) 0.0221(4) Uani 1 1 d . . . . .
S14 S 0.47615(7) 0.87453(4) 0.14524(9) 0.0260(4) Uani 1 1 d . . . . .
S15 S 0.33919(7) 0.87297(4) 0.38034(9) 0.0259(4) Uani 1 1 d . . . . .
S16 S 0.39340(7) 0.71018(4) 0.28735(8) 0.0241(4) Uani 1 1 d . . . . .
S17 S 0.36298(6) 0.95140(4) 0.77584(7) 0.0165(3) Uani 1 1 d . . . . .
S18 S 0.34176(8) 0.79091(5) 0.88001(13) 0.0422(6) Uani 1 1 d D . . . .
S19 S 0.48240(7) 0.79406(5) 0.64187(9) 0.0285(4) Uani 1 1 d D . . . .
S20 S 0.42668(6) 0.95579(4) 0.73728(8) 0.0174(3) Uani 1 1 d . . . . .
S21 S 0.16430(7) 0.83150(5) 0.69124(9) 0.0266(4) Uani 1 1 d . . . . .
S22 S 0.35891(7) 0.71137(5) 0.68533(9) 0.0326(5) Uani 1 1 d . . . . .
S23 S 0.32825(9) 0.69898(5) 0.99550(11) 0.0400(5) Uani 1 1 d . . . . .
S24 S 0.12644(6) 0.80960(5) 0.75245(8) 0.0253(4) Uani 1 1 d . . . . .
S25 S 0.19228(7) 0.64440(4) 0.76211(8) 0.0230(4) Uani 1 1 d . . . . .
S26 S -0.01209(7) 0.53032(4) 0.53219(9) 0.0257(4) Uani 1 1 d . . . . .
S27 S -0.03841(7) 0.54255(5) 0.84222(9) 0.0277(4) Uani 1 1 d . . . . .
S28 S 0.15237(7) 0.66514(4) 0.82282(9) 0.0255(4) Uani 1 1 d . . . . .
S29 S 0.17774(7) 0.50332(5) 0.70540(8) 0.0285(5) Uani 1 1 d . . . . .
S30 S 0.36425(7) 0.37650(5) 0.67924(10) 0.0350(5) Uani 1 1 d . . . . .
S31 S 0.33639(7) 0.36515(5) 0.99077(10) 0.0311(5) Uani 1 1 d . . . . .
S32 S 0.13566(7) 0.48364(5) 0.76582(8) 0.0299(5) Uani 1 1 d . . . . .
S33 S 0.39583(8) 0.62352(4) 0.78518(8) 0.0272(4) Uani 1 1 d . . . . .
S34 S 0.34664(8) 0.46097(5) 0.88291(10) 0.0305(5) Uani 1 1 d D . . . .
S35 S 0.48451(7) 0.45868(5) 0.64738(11) 0.0336(5) Uani 1 1 d D . . . .
S36 S 0.46029(7) 0.61965(4) 0.74799(8) 0.0252(4) Uani 1 1 d . . . . .
O1 O 0.59915(18) 0.56341(12) 0.0676(2) 0.0224(11) Uani 1 1 d . . . . .
O2 O 0.6419(2) 0.60441(13) 0.0557(3) 0.0305(13) Uani 1 1 d . . . . .
O3 O 0.4958(2) 0.58089(13) 0.4785(3) 0.0381(16) Uani 1 1 d . . . . .
O4 O 0.5684(2) 0.59197(12) 0.4500(2) 0.0303(13) Uani 1 1 d . . . . .
O5 O 0.59194(19) 0.77357(12) 0.5627(2) 0.0256(12) Uani 1 1 d . . . . .
O6 O 0.6345(2) 0.73185(12) 0.5492(3) 0.0343(14) Uani 1 1 d . . . . .
O7 O 0.4909(2) 0.75296(12) 0.9778(2) 0.0279(13) Uani 1 1 d . . . . .
O8 O 0.5637(2) 0.74367(12) 0.9466(2) 0.0251(12) Uani 1 1 d . . . . .
O9 O 0.75554(17) 0.57528(11) 0.5771(2) 0.0193(11) Uani 1 1 d . . . . .
O10 O 0.82806(19) 0.58478(11) 0.5454(2) 0.0238(12) Uani 1 1 d . . . . .
O11 O 0.68495(19) 0.56743(12) 0.9665(2) 0.0235(11) Uani 1 1 d . . . . .
O12 O 0.72711(19) 0.60864(12) 0.9556(2) 0.0209(11) Uani 1 1 d . . . . .
O13 O 0.45262(19) 0.80655(11) 0.0733(2) 0.0221(11) Uani 1 1 d . . . . .
O14 O 0.5283(2) 0.81737(13) 0.0535(3) 0.0318(14) Uani 1 1 d . . . . .
O15 O 0.2890(2) 0.80996(13) 0.4681(3) 0.0285(13) Uani 1 1 d . . . . .
O16 O 0.36648(19) 0.80682(11) 0.4499(2) 0.0204(11) Uani 1 1 d . . . . .
O17 O 0.36651(19) 0.85883(12) 0.9517(2) 0.0221(12) Uani 1 1 d . . . . .
O18 O 0.2910(2) 0.84874(12) 0.9690(2) 0.0237(12) Uani 1 1 d . . . . .
O19 O 0.53257(19) 0.85772(12) 0.5548(2) 0.0261(13) Uani 1 1 d . . . . .
O20 O 0.4551(2) 0.86031(12) 0.5735(3) 0.0245(12) Uani 1 1 d . . . . .
O21 O 0.2722(2) 0.73983(11) 0.5785(2) 0.0266(12) Uani 1 1 d . . . . .
O22 O 0.3439(2) 0.75798(13) 0.5566(3) 0.0322(14) Uani 1 1 d . . . . .
O23 O 0.1938(2) 0.72705(13) 0.9792(3) 0.0391(16) Uani 1 1 d . . . . .
O24 O 0.2321(2) 0.76929(12) 0.9589(2) 0.0272(12) Uani 1 1 d . . . . .
O25 O 0.08261(18) 0.60122(12) 0.5604(2) 0.0219(11) Uani 1 1 d . . . . .
O26 O 0.1206(2) 0.56111(13) 0.5295(3) 0.0339(14) Uani 1 1 d . . . . .
O27 O -0.02161(18) 0.59156(12) 0.9655(2) 0.0250(12) Uani 1 1 d . . . . .
O28 O 0.04985(18) 0.57425(12) 0.9447(2) 0.0217(11) Uani 1 1 d . . . . .
O29 O 0.2714(2) 0.40883(12) 0.5819(3) 0.0294(13) Uani 1 1 d . . . . .
O30 O 0.3432(2) 0.42521(15) 0.5556(3) 0.0394(16) Uani 1 1 d . . . . .
O31 O 0.2033(2) 0.39689(13) 0.9955(3) 0.0364(15) Uani 1 1 d . . . . .
O32 O 0.24142(19) 0.43753(11) 0.9677(2) 0.0232(11) Uani 1 1 d . . . . .
O33 O 0.3691(2) 0.52845(12) 0.9505(2) 0.0243(12) Uani 1 1 d . . . . .
O34 O 0.2926(2) 0.52322(15) 0.9703(3) 0.0368(16) Uani 1 1 d . . . . .
O35 O 0.5317(3) 0.51549(16) 0.5555(3) 0.0445(18) Uani 1 1 d . . . . .
O36 O 0.4565(2) 0.52619(12) 0.5755(3) 0.0264(12) Uani 1 1 d . . . . .
N1 N 0.6612(2) 0.52648(16) 0.2177(3) 0.0265(15) Uani 1 1 d . . . . .
N2 N 0.6287(2) 0.52077(15) 0.3702(3) 0.0232(14) Uani 1 1 d . . . . .
N3 N 0.6534(2) 0.81191(14) 0.7104(3) 0.0224(13) Uani 1 1 d . . . . .
N4 N 0.6181(2) 0.81561(14) 0.8629(3) 0.0237(14) Uani 1 1 d . . . . .
N5 N 0.7001(2) 0.64975(14) 0.6540(3) 0.0209(13) Uani 1 1 d . . . . .
N6 N 0.6655(2) 0.64678(14) 0.8057(3) 0.0195(13) Uani 1 1 d . . . . .
N7 N 0.4518(2) 0.74099(13) 0.1987(3) 0.0214(13) Uani 1 1 d . . . . .
N8 N 0.3869(2) 0.73866(14) 0.3328(3) 0.0231(13) Uani 1 1 d . . . . .
N9 N 0.3680(2) 0.92427(12) 0.8260(2) 0.0127(11) Uani 1 1 d . . . . .
N10 N 0.4327(2) 0.92753(11) 0.6905(3) 0.0150(12) Uani 1 1 d . . . . .
N11 N 0.1953(2) 0.80657(14) 0.6548(3) 0.0214(13) Uani 1 1 d . . . . .
N12 N 0.1629(2) 0.79897(13) 0.8074(3) 0.0182(12) Uani 1 1 d . . . . .
N13 N 0.1566(2) 0.63272(13) 0.7074(3) 0.0205(13) Uani 1 1 d . . . . .
N14 N 0.1231(2) 0.63926(14) 0.8599(3) 0.0217(13) Uani 1 1 d . . . . .
N15 N 0.2044(2) 0.47678(15) 0.6685(3) 0.0253(15) Uani 1 1 d . . . . .
N16 N 0.1702(2) 0.47060(15) 0.8205(3) 0.0215(13) Uani 1 1 d . . . . .
N17 N 0.3883(2) 0.59534(13) 0.8306(3) 0.0231(14) Uani 1 1 d . . . . .
N18 N 0.4549(2) 0.59263(13) 0.6982(3) 0.0256(15) Uani 1 1 d . . . . .
C1 C 0.6700(3) 0.55825(19) 0.2099(3) 0.0269(17) Uani 1 1 d . . . . .
C2 C 0.6337(3) 0.56983(18) 0.1654(3) 0.0273(17) Uani 1 1 d . . . . .
H1 H 0.6020 0.5688 0.1814 0.033 Uiso 1 1 calc R U . . .
H2 H 0.6405 0.5907 0.1574 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6337(3) 0.55291(17) 0.1103(3) 0.0217(15) Uani 1 1 d . . . . .
H3 H 0.6657 0.5537 0.0943 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6213(2) 0.52172(16) 0.1232(3) 0.0181(14) Uani 1 1 d . . . . .
H4 H 0.6208 0.5104 0.0872 0.022 Uiso 1 1 calc R U . . .
H5 H 0.5892 0.5211 0.1382 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6553(3) 0.5069(2) 0.1664(3) 0.0277(18) Uani 1 1 d . . . . .
C6 C 0.6607(3) 0.5739(2) 0.2655(4) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.6866 0.5701 0.2931 0.051 Uiso 1 1 calc R U . . .
H7 H 0.6312 0.5666 0.2809 0.051 Uiso 1 1 calc R U . . .
H8 H 0.6581 0.5950 0.2586 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7202(3) 0.5656(3) 0.1926(4) 0.049(3) Uani 1 1 d . . . . .
H9 H 0.7251 0.5581 0.1540 0.073 Uiso 1 1 calc R U . . .
H10 H 0.7428 0.5564 0.2195 0.073 Uiso 1 1 calc R U . . .
H11 H 0.7246 0.5869 0.1931 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6326(4) 0.47883(19) 0.1848(4) 0.038(2) Uani 1 1 d . . . . .
H12 H 0.6034 0.4833 0.2038 0.057 Uiso 1 1 calc R U . . .
H13 H 0.6541 0.4684 0.2112 0.057 Uiso 1 1 calc R U . . .
H14 H 0.6257 0.4666 0.1512 0.057 Uiso 1 1 calc R U . . .
C9 C 0.7013(3) 0.4987(3) 0.1382(4) 0.046(3) Uani 1 1 d . U . . .
H15 H 0.7239 0.4915 0.1673 0.068 Uiso 1 1 calc R U . . .
H16 H 0.7142 0.5160 0.1196 0.068 Uiso 1 1 calc R U . . .
H17 H 0.6951 0.4834 0.1097 0.068 Uiso 1 1 calc R U . . .
C10 C 0.6085(3) 0.58881(18) 0.0424(3) 0.0270(18) Uani 1 1 d . . . . .
C11 C 0.5739(3) 0.59576(18) -0.0049(3) 0.0276(17) Uani 1 1 d . . . . .
H18 H 0.5472 0.5819 -0.0034 0.033 Uiso 1 1 calc R U . . .
H19 H 0.5891 0.5929 -0.0419 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5552(3) 0.62714(18) -0.0020(4) 0.0325(19) Uani 1 1 d . . . . .
H20 H 0.5437 0.6331 -0.0406 0.039 Uiso 1 1 calc R U . . .
H21 H 0.5815 0.6403 0.0094 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5378(3) 0.6322(2) 0.1186(4) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.5586 0.6148 0.1223 0.053 Uiso 1 1 calc R U . . .
H23 H 0.5574 0.6500 0.1234 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5026(3) 0.63133(18) 0.1625(4) 0.0323(19) Uani 1 1 d . . . . .
H24 H 0.4866 0.6121 0.1602 0.039 Uiso 1 1 calc R U . . .
H25 H 0.4786 0.6465 0.1532 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5200(3) 0.6360(2) 0.2242(4) 0.035(2) Uani 1 1 d . . . . .
H26 H 0.5452 0.6216 0.2331 0.042 Uiso 1 1 calc R U . . .
H27 H 0.5341 0.6558 0.2273 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4828(3) 0.63320(18) 0.2689(3) 0.0258(17) Uani 1 1 d . . . . .
H28 H 0.4564 0.6465 0.2584 0.031 Uiso 1 1 calc R U . . .
H29 H 0.4703 0.6129 0.2677 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4992(3) 0.63990(19) 0.3288(4) 0.0313(18) Uani 1 1 d . . . . .
H30 H 0.5053 0.6611 0.3332 0.038 Uiso 1 1 calc R U . . .
H31 H 0.5285 0.6291 0.3385 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4712(3) 0.64099(18) 0.4457(3) 0.0289(17) Uani 1 1 d . . . . .
H32 H 0.4693 0.6626 0.4465 0.035 Uiso 1 1 calc R U . . .
H33 H 0.4490 0.6334 0.4737 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5200(3) 0.63208(16) 0.4643(3) 0.0315(19) Uani 1 1 d . . . . .
H34 H 0.5273 0.6400 0.5028 0.038 Uiso 1 1 calc R U . . .
H35 H 0.5427 0.6406 0.4378 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5258(4) 0.59873(18) 0.4654(3) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.5784(3) 0.56068(17) 0.4413(4) 0.0290(18) Uani 1 1 d . . . . .
H36 H 0.5656 0.5483 0.4723 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5588(3) 0.55180(17) 0.3834(3) 0.0239(16) Uani 1 1 d . . . . .
H37 H 0.5678 0.5667 0.3551 0.029 Uiso 1 1 calc R U . . .
H38 H 0.5241 0.5516 0.3844 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5757(3) 0.52179(16) 0.3638(3) 0.0185(15) Uani 1 1 d . . . . .
C24 C 0.6520(3) 0.5296(2) 0.4250(3) 0.0265(18) Uani 1 1 d . . . . .
C25 C 0.6329(3) 0.5597(2) 0.4414(4) 0.0326(19) Uani 1 1 d . . . . .
H39 H 0.6442 0.5746 0.4143 0.039 Uiso 1 1 calc R U . . .
H40 H 0.6455 0.5650 0.4800 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5604(3) 0.51783(19) 0.3017(4) 0.0280(18) Uani 1 1 d . . . . .
H41 H 0.5281 0.5250 0.2957 0.042 Uiso 1 1 calc R U . . .
H42 H 0.5617 0.4970 0.2917 0.042 Uiso 1 1 calc R U . . .
H43 H 0.5814 0.5289 0.2775 0.042 Uiso 1 1 calc R U . . .
C27 C 0.5517(3) 0.49732(17) 0.3979(4) 0.0264(17) Uani 1 1 d . . . . .
H44 H 0.5655 0.4783 0.3885 0.040 Uiso 1 1 calc R U . . .
H45 H 0.5179 0.4971 0.3880 0.040 Uiso 1 1 calc R U . . .
H46 H 0.5563 0.5011 0.4389 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7056(3) 0.5337(2) 0.4162(4) 0.039(2) Uani 1 1 d . . . . .
H47 H 0.7102 0.5477 0.3852 0.058 Uiso 1 1 calc R U . . .
H48 H 0.7195 0.5148 0.4064 0.058 Uiso 1 1 calc R U . . .
H49 H 0.7207 0.5412 0.4515 0.058 Uiso 1 1 calc R U . . .
C29 C 0.6482(3) 0.5081(2) 0.4749(3) 0.035(2) Uani 1 1 d . . . . .
H50 H 0.6513 0.4880 0.4608 0.052 Uiso 1 1 calc R U . . .
H51 H 0.6176 0.5104 0.4923 0.052 Uiso 1 1 calc R U . . .
H52 H 0.6733 0.5121 0.5035 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6469(3) 0.83155(18) 0.6591(3) 0.0251(17) Uani 1 1 d . . . . .
C31 C 0.6145(3) 0.81596(16) 0.6157(3) 0.0200(15) Uani 1 1 d . . . . .
H53 H 0.5821 0.8164 0.6298 0.024 Uiso 1 1 calc R U . . .
H54 H 0.6144 0.8271 0.5795 0.024 Uiso 1 1 calc R U . . .
C32 C 0.6276(3) 0.78439(17) 0.6035(3) 0.0227(16) Uani 1 1 d . . . . .
H55 H 0.6594 0.7835 0.5867 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6277(3) 0.76747(17) 0.6599(4) 0.032(2) Uani 1 1 d . . . . .
H56 H 0.5959 0.7683 0.6756 0.039 Uiso 1 1 calc R U . . .
H57 H 0.6352 0.7466 0.6524 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6627(3) 0.77943(18) 0.7034(4) 0.0286(18) Uani 1 1 d . . . . .
C35 C 0.6224(3) 0.85955(17) 0.6765(4) 0.0308(19) Uani 1 1 d . . . . .
H58 H 0.6428 0.8705 0.7033 0.046 Uiso 1 1 calc R U . . .
H59 H 0.5929 0.8546 0.6948 0.046 Uiso 1 1 calc R U . . .
H60 H 0.6155 0.8715 0.6425 0.046 Uiso 1 1 calc R U . . .
C36 C 0.6935(3) 0.8403(2) 0.6322(4) 0.037(2) Uani 1 1 d . . . . .
H61 H 0.7070 0.8233 0.6133 0.055 Uiso 1 1 calc R U . . .
H62 H 0.7157 0.8474 0.6620 0.055 Uiso 1 1 calc R U . . .
H63 H 0.6876 0.8559 0.6041 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6537(3) 0.76366(19) 0.7600(3) 0.033(2) Uani 1 1 d . . . . .
H64 H 0.6775 0.7697 0.7889 0.050 Uiso 1 1 calc R U . . .
H65 H 0.6554 0.7424 0.7543 0.050 Uiso 1 1 calc R U . . .
H66 H 0.6224 0.7689 0.7729 0.050 Uiso 1 1 calc R U . . .
C38 C 0.7134(3) 0.7731(2) 0.6875(4) 0.039(2) Uani 1 1 d . . . . .
H67 H 0.7351 0.7812 0.7167 0.059 Uiso 1 1 calc R U . . .
H68 H 0.7196 0.7820 0.6505 0.059 Uiso 1 1 calc R U . . .
H69 H 0.7181 0.7518 0.6850 0.059 Uiso 1 1 calc R U . . .
C39 C 0.6001(3) 0.74715(16) 0.5384(3) 0.0251(17) Uani 1 1 d . . . . .
C40 C 0.5622(3) 0.73883(18) 0.4968(3) 0.0321(19) Uani 1 1 d . . . . .
H70 H 0.5733 0.7419 0.4577 0.039 Uiso 1 1 calc R U . . .
H71 H 0.5348 0.7518 0.5019 0.039 Uiso 1 1 calc R U . . .
C41 C 0.5469(3) 0.70684(16) 0.5032(3) 0.0265(16) Uani 1 1 d . . . . .
H72 H 0.5744 0.6953 0.5170 0.032 Uiso 1 1 calc R U . . .
H73 H 0.5373 0.6993 0.4650 0.032 Uiso 1 1 calc R U . . .
C42 C 0.5287(3) 0.70746(18) 0.6205(3) 0.0285(17) Uani 1 1 d . . . . .
H74 H 0.5554 0.6938 0.6267 0.034 Uiso 1 1 calc R U . . .
H75 H 0.5410 0.7278 0.6221 0.034 Uiso 1 1 calc R U . . .
C43 C 0.4929(3) 0.70298(16) 0.6656(3) 0.0256(16) Uani 1 1 d . . . . .
H76 H 0.4765 0.6842 0.6579 0.031 Uiso 1 1 calc R U . . .
H77 H 0.4691 0.7188 0.6619 0.031 Uiso 1 1 calc R U . . .
C44 C 0.5121(3) 0.7026(2) 0.7269(3) 0.0295(18) Uani 1 1 d . . . . .
H78 H 0.5336 0.6857 0.7317 0.035 Uiso 1 1 calc R U . . .
H79 H 0.5310 0.7206 0.7336 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4756(3) 0.70085(17) 0.7721(3) 0.0252(17) Uani 1 1 d . . . . .
H80 H 0.4533 0.6849 0.7618 0.030 Uiso 1 1 calc R U . . .
H81 H 0.4576 0.7194 0.7718 0.030 Uiso 1 1 calc R U . . .
C46 C 0.4949(3) 0.69545(17) 0.8322(3) 0.0260(16) Uani 1 1 d . . . . .
H82 H 0.5218 0.7086 0.8411 0.031 Uiso 1 1 calc R U . . .
H83 H 0.5056 0.6749 0.8366 0.031 Uiso 1 1 calc R U . . .
C47 C 0.4683(3) 0.69178(17) 0.9493(3) 0.0252(16) Uani 1 1 d . . . . .
H84 H 0.4465 0.6990 0.9780 0.030 Uiso 1 1 calc R U . . .
H85 H 0.4682 0.6701 0.9510 0.030 Uiso 1 1 calc R U . . .
C48 C 0.5173(3) 0.70252(16) 0.9653(3) 0.0283(17) Uani 1 1 d . . . . .
H86 H 0.5397 0.6943 0.9381 0.034 Uiso 1 1 calc R U . . .
H87 H 0.5263 0.6952 1.0038 0.034 Uiso 1 1 calc R U . . .
C49 C 0.5215(3) 0.73616(17) 0.9650(3) 0.0247(17) Uani 1 1 d . . . . .
C50 C 0.5725(3) 0.77484(16) 0.9366(3) 0.0217(16) Uani 1 1 d . . . . .
H88 H 0.5591 0.7873 0.9672 0.026 Uiso 1 1 calc R U . . .
C51 C 0.6263(3) 0.77792(19) 0.9356(4) 0.0284(18) Uani 1 1 d . . . . .
H89 H 0.6397 0.7731 0.9740 0.034 Uiso 1 1 calc R U . . .
H90 H 0.6385 0.7634 0.9085 0.034 Uiso 1 1 calc R U . . .
C52 C 0.6435(3) 0.80790(18) 0.9191(3) 0.0240(16) Uani 1 1 d . . . . .
C53 C 0.5650(3) 0.81286(17) 0.8564(3) 0.0221(16) Uani 1 1 d . . . . .
C54 C 0.5517(3) 0.78264(15) 0.8784(3) 0.0187(15) Uani 1 1 d . . . . .
H91 H 0.5170 0.7815 0.8799 0.022 Uiso 1 1 calc R U . . .
H92 H 0.5617 0.7677 0.8507 0.022 Uiso 1 1 calc R U . . .
C55 C 0.6959(3) 0.8051(2) 0.9078(4) 0.036(2) Uani 1 1 d . . . . .
H93 H 0.7081 0.8242 0.8959 0.053 Uiso 1 1 calc R U . . .
H94 H 0.7004 0.7907 0.8775 0.053 Uiso 1 1 calc R U . . .
H95 H 0.7128 0.7987 0.9427 0.053 Uiso 1 1 calc R U . . .
C56 C 0.6389(3) 0.8300(2) 0.9661(4) 0.048(3) Uani 1 1 d . . . . .
H96 H 0.6075 0.8285 0.9819 0.073 Uiso 1 1 calc R U . . .
H97 H 0.6434 0.8498 0.9508 0.073 Uiso 1 1 calc R U . . .
H98 H 0.6628 0.8262 0.9963 0.073 Uiso 1 1 calc R U . . .
C57 C 0.5491(3) 0.81569(18) 0.7949(4) 0.0272(18) Uani 1 1 d . . . . .
H99 H 0.5183 0.8064 0.7892 0.041 Uiso 1 1 calc R U . . .
H100 H 0.5719 0.8060 0.7708 0.041 Uiso 1 1 calc R U . . .
H101 H 0.5470 0.8365 0.7847 0.041 Uiso 1 1 calc R U . . .
C58 C 0.5391(3) 0.83652(19) 0.8917(4) 0.036(2) Uani 1 1 d . . . . .
H102 H 0.5451 0.8329 0.9325 0.053 Uiso 1 1 calc R U . . .
H103 H 0.5053 0.8355 0.8830 0.053 Uiso 1 1 calc R U . . .
H104 H 0.5508 0.8560 0.8819 0.053 Uiso 1 1 calc R U . . .
C59 C 0.6747(3) 0.63964(18) 0.5992(4) 0.0278(18) Uani 1 1 d . . . . .
C60 C 0.6932(3) 0.60874(16) 0.5845(3) 0.0205(15) Uani 1 1 d . . . . .
H105 H 0.6812 0.5946 0.6124 0.025 Uiso 1 1 calc R U . . .
H106 H 0.6803 0.6031 0.5463 0.025 Uiso 1 1 calc R U . . .
C61 C 0.7453(3) 0.60627(16) 0.5844(3) 0.0196(15) Uani 1 1 d . . . . .
H107 H 0.7583 0.6181 0.5527 0.023 Uiso 1 1 calc R U . . .
C62 C 0.7666(3) 0.61594(17) 0.6418(3) 0.0223(16) Uani 1 1 d . . . . .
H108 H 0.8013 0.6148 0.6402 0.027 Uiso 1 1 calc R U . . .
H109 H 0.7567 0.6020 0.6715 0.027 Uiso 1 1 calc R U . . .
C63 C 0.7528(3) 0.64733(16) 0.6597(3) 0.0190(15) Uani 1 1 d . . . . .
C64 C 0.6224(3) 0.63714(18) 0.6087(3) 0.0261(17) Uani 1 1 d . . . . .
H110 H 0.6174 0.6269 0.6448 0.039 Uiso 1 1 calc R U . . .
H111 H 0.6074 0.6261 0.5772 0.039 Uiso 1 1 calc R U . . .
H112 H 0.6086 0.6568 0.6103 0.039 Uiso 1 1 calc R U . . .
C65 C 0.6822(3) 0.66151(19) 0.5493(3) 0.035(2) Uani 1 1 d . . . . .
H113 H 0.6604 0.6567 0.5174 0.052 Uiso 1 1 calc R U . . .
H114 H 0.7146 0.6600 0.5368 0.052 Uiso 1 1 calc R U . . .
H115 H 0.6762 0.6815 0.5623 0.052 Uiso 1 1 calc R U . . .
C66 C 0.7678(3) 0.65067(19) 0.7239(3) 0.0261(17) Uani 1 1 d . . . . .
H116 H 0.7478 0.6383 0.7471 0.039 Uiso 1 1 calc R U . . .
H117 H 0.7645 0.6712 0.7354 0.039 Uiso 1 1 calc R U . . .
H118 H 0.8007 0.6446 0.7296 0.039 Uiso 1 1 calc R U . . .
C67 C 0.7796(3) 0.67069(19) 0.6260(4) 0.033(2) Uani 1 1 d . . . . .
H119 H 0.7647 0.6899 0.6308 0.050 Uiso 1 1 calc R U . . .
H120 H 0.7788 0.6655 0.5854 0.050 Uiso 1 1 calc R U . . .
H121 H 0.8123 0.6716 0.6403 0.050 Uiso 1 1 calc R U . . .
C68 C 0.7994(2) 0.56753(15) 0.5593(3) 0.0158(14) Uani 1 1 d . . . . .
C69 C 0.8035(2) 0.53497(14) 0.5587(3) 0.0132(13) Uani 1 1 d . . . . .
H122 H 0.7947 0.5277 0.5199 0.016 Uiso 1 1 calc R U . . .
H123 H 0.7809 0.5266 0.5854 0.016 Uiso 1 1 calc R U . . .
C70 C 0.8529(2) 0.52400(15) 0.5753(3) 0.0166(14) Uani 1 1 d . . . . .
H124 H 0.8749 0.5309 0.5464 0.020 Uiso 1 1 calc R U . . .
H125 H 0.8528 0.5023 0.5741 0.020 Uiso 1 1 calc R U . . .
C71 C 0.8274(3) 0.52871(18) 0.6931(3) 0.0217(15) Uani 1 1 d . . . . .
H126 H 0.8004 0.5417 0.6834 0.026 Uiso 1 1 calc R U . . .
H127 H 0.8168 0.5081 0.6895 0.026 Uiso 1 1 calc R U . . .
C72 C 0.8459(3) 0.53479(16) 0.7543(3) 0.0208(15) Uani 1 1 d . . . . .
H128 H 0.8635 0.5535 0.7549 0.025 Uiso 1 1 calc R U . . .
H129 H 0.8681 0.5190 0.7662 0.025 Uiso 1 1 calc R U . . .
C73 C 0.8059(3) 0.5365(2) 0.7978(4) 0.0311(19) Uani 1 1 d . . . . .
H130 H 0.7878 0.5548 0.7916 0.037 Uiso 1 1 calc R U . . .
H131 H 0.7842 0.5198 0.7920 0.037 Uiso 1 1 calc R U . . .
C74 C 0.8265(3) 0.53597(15) 0.8579(3) 0.0179(14) Uani 1 1 d . . . . .
H132 H 0.8514 0.5511 0.8615 0.022 Uiso 1 1 calc R U . . .
H133 H 0.8415 0.5167 0.8649 0.022 Uiso 1 1 calc R U . . .
C75 C 0.7903(3) 0.5414(2) 0.9037(3) 0.0301(18) Uani 1 1 d . . . . .
H134 H 0.7629 0.5284 0.8972 0.036 Uiso 1 1 calc R U . . .
H135 H 0.7793 0.5620 0.9016 0.036 Uiso 1 1 calc R U . . .
C76 C 0.7691(3) 0.54170(18) 1.0200(3) 0.0271(17) Uani 1 1 d . . . . .
H136 H 0.7410 0.5306 1.0064 0.032 Uiso 1 1 calc R U . . .
H137 H 0.7779 0.5346 1.0588 0.032 Uiso 1 1 calc R U . . .
C77 C 0.7564(3) 0.57460(17) 1.0231(3) 0.0229(16) Uani 1 1 d . . . . .
H138 H 0.7452 0.5792 1.0616 0.027 Uiso 1 1 calc R U . . .
H139 H 0.7847 0.5866 1.0166 0.027 Uiso 1 1 calc R U . . .
C78 C 0.7181(3) 0.58223(17) 0.9784(3) 0.0204(15) Uani 1 1 d . . . . .
C79 C 0.6919(3) 0.61994(17) 0.9142(3) 0.0210(15) Uani 1 1 d . . . . .
H140 H 0.6599 0.6197 0.9306 0.025 Uiso 1 1 calc R U . . .
C80 C 0.7067(3) 0.65094(17) 0.9014(3) 0.0214(15) Uani 1 1 d . . . . .
H141 H 0.7390 0.6507 0.8869 0.026 Uiso 1 1 calc R U . . .
H142 H 0.7074 0.6625 0.9372 0.026 Uiso 1 1 calc R U . . .
C81 C 0.6735(3) 0.66612(17) 0.8571(3) 0.0221(16) Uani 1 1 d . . . . .
C82 C 0.6566(3) 0.61469(17) 0.8137(3) 0.0210(15) Uani 1 1 d . . . . .
C83 C 0.6923(3) 0.60230(16) 0.8590(3) 0.0198(15) Uani 1 1 d . . . . .
H143 H 0.6844 0.5816 0.8671 0.024 Uiso 1 1 calc R U . . .
H144 H 0.7242 0.6028 0.8436 0.024 Uiso 1 1 calc R U . . .
C84 C 0.6990(3) 0.69407(18) 0.8378(4) 0.0285(17) Uani 1 1 d . . . . .
H145 H 0.6770 0.7065 0.8157 0.043 Uiso 1 1 calc R U . . .
H146 H 0.7253 0.6886 0.8140 0.043 Uiso 1 1 calc R U . . .
H147 H 0.7110 0.7048 0.8714 0.043 Uiso 1 1 calc R U . . .
C85 C 0.6269(3) 0.6758(2) 0.8844(4) 0.035(2) Uani 1 1 d . . . . .
H148 H 0.6126 0.6589 0.9029 0.052 Uiso 1 1 calc R U . . .
H149 H 0.6052 0.6835 0.8547 0.052 Uiso 1 1 calc R U . . .
H150 H 0.6336 0.6911 0.9128 0.052 Uiso 1 1 calc R U . . .
C86 C 0.6644(3) 0.59831(18) 0.7572(4) 0.0308(18) Uani 1 1 d . . . . .
H151 H 0.6951 0.6037 0.7427 0.046 Uiso 1 1 calc R U . . .
H152 H 0.6396 0.6037 0.7291 0.046 Uiso 1 1 calc R U . . .
H153 H 0.6634 0.5771 0.7640 0.046 Uiso 1 1 calc R U . . .
C87 C 0.6053(3) 0.6080(2) 0.8314(3) 0.034(2) Uani 1 1 d . . . . .
H154 H 0.5831 0.6166 0.8032 0.051 Uiso 1 1 calc R U . . .
H155 H 0.6001 0.6166 0.8689 0.051 Uiso 1 1 calc R U . . .
H156 H 0.6006 0.5868 0.8330 0.051 Uiso 1 1 calc R U . . .
C88 C 0.4866(3) 0.76537(17) 0.2083(3) 0.0238(16) Uani 1 1 d . . . . .
C89 C 0.4734(2) 0.79020(16) 0.1682(3) 0.0164(14) Uani 1 1 d . . . . .
H157 H 0.4434 0.7989 0.1802 0.020 Uiso 1 1 calc R U . . .
H158 H 0.4979 0.8056 0.1713 0.020 Uiso 1 1 calc R U . . .
C90 C 0.4678(3) 0.78080(15) 0.1069(3) 0.0179(14) Uani 1 1 d . . . . .
H159 H 0.4981 0.7729 0.0929 0.021 Uiso 1 1 calc R U . . .
C91 C 0.4293(3) 0.75797(17) 0.1010(3) 0.0219(15) Uani 1 1 d . . . . .
H160 H 0.4253 0.7521 0.0606 0.026 Uiso 1 1 calc R U . . .
H161 H 0.3992 0.7665 0.1131 0.026 Uiso 1 1 calc R U . . .
C92 C 0.4412(3) 0.73074(16) 0.1379(3) 0.0239(16) Uani 1 1 d . . . . .
C93 C 0.4830(3) 0.77653(18) 0.2699(3) 0.0271(17) Uani 1 1 d . . . . .
H162 H 0.4499 0.7799 0.2782 0.041 Uiso 1 1 calc R U . . .
H163 H 0.5005 0.7949 0.2744 0.041 Uiso 1 1 calc R U . . .
H164 H 0.4962 0.7619 0.2964 0.041 Uiso 1 1 calc R U . . .
C94 C 0.5390(2) 0.75722(18) 0.2003(3) 0.0274(17) Uani 1 1 d . . . . .
H165 H 0.5591 0.7736 0.2130 0.041 Uiso 1 1 calc R U . . .
H166 H 0.5441 0.7532 0.1599 0.041 Uiso 1 1 calc R U . . .
H167 H 0.5469 0.7397 0.2229 0.041 Uiso 1 1 calc R U . . .
C95 C 0.3976(3) 0.71149(16) 0.1383(3) 0.0282(17) Uani 1 1 d . . . . .
H168 H 0.3727 0.7217 0.1581 0.042 Uiso 1 1 calc R U . . .
H169 H 0.4051 0.6931 0.1581 0.042 Uiso 1 1 calc R U . . .
H170 H 0.3870 0.7073 0.0989 0.042 Uiso 1 1 calc R U . . .
C96 C 0.4812(3) 0.71230(16) 0.1136(3) 0.0311(18) Uani 1 1 d . . . . .
H171 H 0.4949 0.6997 0.1437 0.047 Uiso 1 1 calc R U . . .
H172 H 0.5055 0.7253 0.0993 0.047 Uiso 1 1 calc R U . . .
H173 H 0.4686 0.7001 0.0822 0.047 Uiso 1 1 calc R U . . .
C97 C 0.4875(3) 0.82438(17) 0.0552(3) 0.0195(15) Uani 1 1 d . . . . .
C98 C 0.4686(3) 0.85351(18) 0.0341(4) 0.0304(19) Uani 1 1 d . . . . .
H174 H 0.4486 0.8504 -0.0007 0.036 Uiso 1 1 calc R U . . .
H175 H 0.4951 0.8664 0.0242 0.036 Uiso 1 1 calc R U . . .
C99 C 0.4389(3) 0.86879(17) 0.0813(4) 0.0269(17) Uani 1 1 d . . . . .
H176 H 0.4117 0.8563 0.0905 0.032 Uiso 1 1 calc R U . . .
H177 H 0.4267 0.8878 0.0670 0.032 Uiso 1 1 calc R U . . .
C100 C 0.4338(3) 0.89409(18) 0.1877(5) 0.040(2) Uani 1 1 d . . . . .
H178 H 0.4513 0.9037 0.2197 0.048 Uiso 1 1 calc R U . . .
H179 H 0.4197 0.9099 0.1636 0.048 Uiso 1 1 calc R U . . .
C101 C 0.3946(3) 0.87703(18) 0.2120(4) 0.0299(18) Uani 1 1 d . . . . .
H180 H 0.3802 0.8649 0.1812 0.036 Uiso 1 1 calc R U . . .
H181 H 0.3703 0.8910 0.2242 0.036 Uiso 1 1 calc R U . . .
C102 C 0.4075(3) 0.85640(19) 0.2640(3) 0.0288(18) Uani 1 1 d . . . . .
H182 H 0.3798 0.8443 0.2724 0.035 Uiso 1 1 calc R U . . .
H183 H 0.4330 0.8430 0.2530 0.035 Uiso 1 1 calc R U . . .
C103 C 0.4233(3) 0.8728(2) 0.3183(4) 0.037(2) Uani 1 1 d . . . . .
H184 H 0.4342 0.8582 0.3471 0.044 Uiso 1 1 calc R U . . .
H185 H 0.4506 0.8853 0.3095 0.044 Uiso 1 1 calc R U . . .
C104 C 0.3868(3) 0.89150(18) 0.3440(3) 0.0290(17) Uani 1 1 d . . . . .
H186 H 0.3725 0.9038 0.3133 0.035 Uiso 1 1 calc R U . . .
H187 H 0.4028 0.9049 0.3717 0.035 Uiso 1 1 calc R U . . .
C105 C 0.3687(3) 0.86878(16) 0.4491(3) 0.0225(15) Uani 1 1 d . . . . .
H188 H 0.3993 0.8589 0.4442 0.027 Uiso 1 1 calc R U . . .
H189 H 0.3750 0.8884 0.4658 0.027 Uiso 1 1 calc R U . . .
C106 C 0.3396(3) 0.85096(18) 0.4897(3) 0.0309(19) Uani 1 1 d . . . . .
H190 H 0.3100 0.8616 0.4963 0.037 Uiso 1 1 calc R U . . .
H191 H 0.3571 0.8495 0.5268 0.037 Uiso 1 1 calc R U . . .
C107 C 0.3275(3) 0.81992(17) 0.4688(3) 0.0264(17) Uani 1 1 d . . . . .
C108 C 0.3579(3) 0.77879(16) 0.4200(3) 0.0198(15) Uani 1 1 d . . . . .
H192 H 0.3313 0.7679 0.4370 0.024 Uiso 1 1 calc R U . . .
C109 C 0.3476(3) 0.78497(17) 0.3577(3) 0.0239(16) Uani 1 1 d . . . . .
H193 H 0.3731 0.7973 0.3430 0.029 Uiso 1 1 calc R U . . .
H194 H 0.3180 0.7963 0.3538 0.029 Uiso 1 1 calc R U . . .
C110 C 0.3431(3) 0.75706(17) 0.3211(3) 0.0238(16) Uani 1 1 d . . . . .
C111 C 0.4035(3) 0.73277(15) 0.3940(3) 0.0192(14) Uani 1 1 d . . . . .
C112 C 0.4037(3) 0.76163(16) 0.4273(3) 0.0243(16) Uani 1 1 d . . . . .
H195 H 0.4095 0.7574 0.4683 0.029 Uiso 1 1 calc R U . . .
H196 H 0.4299 0.7740 0.4145 0.029 Uiso 1 1 calc R U . . .
C113 C 0.3421(3) 0.7666(2) 0.2582(4) 0.0303(18) Uani 1 1 d . . . . .
H197 H 0.3739 0.7716 0.2471 0.045 Uiso 1 1 calc R U . . .
H198 H 0.3216 0.7837 0.2531 0.045 Uiso 1 1 calc R U . . .
H199 H 0.3299 0.7505 0.2343 0.045 Uiso 1 1 calc R U . . .
C114 C 0.2965(3) 0.7414(2) 0.3311(4) 0.0352(19) Uani 1 1 d . . . . .
H200 H 0.2704 0.7549 0.3226 0.053 Uiso 1 1 calc R U . . .
H201 H 0.2937 0.7243 0.3062 0.053 Uiso 1 1 calc R U . . .
H202 H 0.2956 0.7352 0.3711 0.053 Uiso 1 1 calc R U . . .
C115 C 0.4542(3) 0.72169(16) 0.3944(3) 0.0246(16) Uani 1 1 d . . . . .
H203 H 0.4739 0.7359 0.3749 0.037 Uiso 1 1 calc R U . . .
H204 H 0.4552 0.7028 0.3748 0.037 Uiso 1 1 calc R U . . .
H205 H 0.4659 0.7193 0.4340 0.037 Uiso 1 1 calc R U . . .
C116 C 0.3756(3) 0.70922(18) 0.4252(4) 0.040(2) Uani 1 1 d . . . . .
H206 H 0.3887 0.7069 0.4641 0.060 Uiso 1 1 calc R U . . .
H207 H 0.3426 0.7152 0.4266 0.060 Uiso 1 1 calc R U . . .
H208 H 0.3777 0.6906 0.4047 0.060 Uiso 1 1 calc R U . . .
C117 C 0.3784(2) 0.93488(15) 0.8858(3) 0.0147(13) Uani 1 1 d . U . . .
C118 C 0.3892(3) 0.90784(15) 0.9238(3) 0.0188(15) Uani 1 1 d . . . . .
H209 H 0.4198 0.8994 0.9133 0.023 Uiso 1 1 calc R U . . .
H210 H 0.3920 0.9142 0.9641 0.023 Uiso 1 1 calc R U . . .
C119 C 0.3521(3) 0.88447(15) 0.9182(3) 0.0179(14) Uani 1 1 d . . . . .
H211 H 0.3215 0.8921 0.9317 0.022 Uiso 1 1 calc R U . . .
C120 C 0.3464(3) 0.87409(15) 0.8556(3) 0.0179(15) Uani 1 1 d . . . . .
H212 H 0.3762 0.8652 0.8436 0.021 Uiso 1 1 calc R U . . .
H213 H 0.3216 0.8589 0.8527 0.021 Uiso 1 1 calc R U . . .
C121 C 0.3331(2) 0.89978(15) 0.8154(3) 0.0156(14) Uani 1 1 d . . . . .
C122 C 0.4223(3) 0.95449(16) 0.8862(3) 0.0224(16) Uani 1 1 d . . . . .
H214 H 0.4491 0.9432 0.8732 0.034 Uiso 1 1 calc R U . . .
H215 H 0.4291 0.9616 0.9251 0.034 Uiso 1 1 calc R U . . .
H216 H 0.4167 0.9712 0.8607 0.034 Uiso 1 1 calc R U . . .
C123 C 0.3375(3) 0.95265(16) 0.9116(3) 0.0221(15) Uani 1 1 d . . . . .
H217 H 0.3488 0.9622 0.9469 0.033 Uiso 1 1 calc R U . . .
H218 H 0.3116 0.9394 0.9200 0.033 Uiso 1 1 calc R U . . .
H219 H 0.3265 0.9675 0.8842 0.033 Uiso 1 1 calc R U . . .
C124 C 0.3378(3) 0.88823(16) 0.7534(3) 0.0240(17) Uani 1 1 d . . . . .
H220 H 0.3709 0.8885 0.7434 0.036 Uiso 1 1 calc R U . . .
H221 H 0.3195 0.9008 0.7270 0.036 Uiso 1 1 calc R U . . .
H222 H 0.3258 0.8681 0.7509 0.036 Uiso 1 1 calc R U . . .
C125 C 0.2818(3) 0.90869(16) 0.8232(3) 0.0242(16) Uani 1 1 d . . . . .
H223 H 0.2769 0.9288 0.8094 0.036 Uiso 1 1 calc R U . . .
H224 H 0.2746 0.9077 0.8637 0.036 Uiso 1 1 calc R U . . .
H225 H 0.2610 0.8953 0.8015 0.036 Uiso 1 1 calc R U . . .
C126 C 0.3314(3) 0.84227(17) 0.9708(3) 0.0243(17) Uani 1 1 d . . . . .
C127 C 0.3507(3) 0.81214(19) 0.9900(4) 0.039(2) Uani 1 1 d . . . . .
H226 H 0.3717 0.8148 1.0241 0.047 Uiso 1 1 calc R U . . .
H227 H 0.3241 0.7996 1.0011 0.047 Uiso 1 1 calc R U . . .
C128 C 0.3772(3) 0.7968(2) 0.9450(5) 0.042(2) Uani 1 1 d . . . . .
H228 H 0.3883 0.7777 0.9599 0.050 Uiso 1 1 calc R U . . .
H229 H 0.4051 0.8086 0.9359 0.050 Uiso 1 1 calc R U . . .
C129 C 0.3815(3) 0.77042(15) 0.8359(4) 0.053(3) Uani 1 1 d D U . . .
H230 H 0.3952 0.7541 0.8588 0.064 Uiso 1 1 calc R U . . .
H231 H 0.3631 0.7617 0.8035 0.064 Uiso 1 1 calc R U . . .
C130 C 0.4212(2) 0.78848(18) 0.8124(3) 0.046(2) Uani 1 1 d D U . . .
H232 H 0.4457 0.7749 0.7994 0.055 Uiso 1 1 calc R U . . .
H233 H 0.4353 0.8002 0.8441 0.055 Uiso 1 1 calc R U . . .
C131 C 0.4083(4) 0.80909(18) 0.7636(3) 0.089(5) Uani 1 1 d D U . . .
H234 H 0.3797 0.8200 0.7739 0.106 Uiso 1 1 calc R U . . .
H235 H 0.4340 0.8236 0.7609 0.106 Uiso 1 1 calc R U . . .
C132 C 0.3994(3) 0.7963(2) 0.7050(3) 0.077(4) Uani 1 1 d D U . . .
H236 H 0.3946 0.8126 0.6778 0.092 Uiso 1 1 calc R U . . .
H237 H 0.3696 0.7850 0.7054 0.092 Uiso 1 1 calc R U . . .
C133 C 0.4374(3) 0.77626(14) 0.6825(3) 0.058(4) Uani 1 1 d D . . . .
H238 H 0.4220 0.7611 0.6581 0.070 Uiso 1 1 calc R U . . .
H239 H 0.4529 0.7661 0.7153 0.070 Uiso 1 1 calc R U . . .
C134 C 0.4515(3) 0.79916(18) 0.5716(3) 0.0276(18) Uani 1 1 d D . . . .
H240 H 0.4439 0.7798 0.5547 0.033 Uiso 1 1 calc R U . . .
H241 H 0.4217 0.8098 0.5768 0.033 Uiso 1 1 calc R U . . .
C135 C 0.4821(3) 0.81631(18) 0.5317(4) 0.0307(19) Uani 1 1 d . . . . .
H242 H 0.5117 0.8055 0.5263 0.037 Uiso 1 1 calc R U . . .
H243 H 0.4656 0.8182 0.4940 0.037 Uiso 1 1 calc R U . . .
C136 C 0.4933(3) 0.84635(17) 0.5549(3) 0.0214(16) Uani 1 1 d . . . . .
C137 C 0.4618(3) 0.88822(16) 0.6029(3) 0.0214(16) Uani 1 1 d . . . . .
H244 H 0.4879 0.8996 0.5858 0.026 Uiso 1 1 calc R U . . .
C138 C 0.4167(3) 0.90455(16) 0.5965(3) 0.0178(14) Uani 1 1 d . . . . .
H245 H 0.3909 0.8920 0.6099 0.021 Uiso 1 1 calc R U . . .
H246 H 0.4103 0.9088 0.5556 0.021 Uiso 1 1 calc R U . . .
C139 C 0.4171(3) 0.93376(16) 0.6303(3) 0.0214(15) Uani 1 1 d . . . . .
C140 C 0.4763(3) 0.90945(16) 0.7023(4) 0.0223(16) Uani 1 1 d . . . . .
C141 C 0.4733(3) 0.88181(15) 0.6663(3) 0.0181(15) Uani 1 1 d . . . . .
H247 H 0.4487 0.8688 0.6813 0.022 Uiso 1 1 calc R U . . .
H248 H 0.5037 0.8713 0.6697 0.022 Uiso 1 1 calc R U . . .
C142 C 0.3658(3) 0.94414(17) 0.6298(3) 0.0253(16) Uani 1 1 d . . . . .
H249 H 0.3641 0.9633 0.6484 0.038 Uiso 1 1 calc R U . . .
H250 H 0.3468 0.9300 0.6503 0.038 Uiso 1 1 calc R U . . .
H251 H 0.3538 0.9458 0.5902 0.038 Uiso 1 1 calc R U . . .
C143 C 0.4468(3) 0.95731(16) 0.6017(3) 0.0212(15) Uani 1 1 d . . . . .
H252 H 0.4772 0.9490 0.5919 0.032 Uiso 1 1 calc R U . . .
H253 H 0.4518 0.9738 0.6279 0.032 Uiso 1 1 calc R U . . .
H254 H 0.4302 0.9642 0.5669 0.032 Uiso 1 1 calc R U . . .
C144 C 0.4776(3) 0.89947(17) 0.7662(3) 0.0241(16) Uani 1 1 d . . . . .
H255 H 0.4829 0.9165 0.7910 0.036 Uiso 1 1 calc R U . . .
H256 H 0.5031 0.8853 0.7727 0.036 Uiso 1 1 calc R U . . .
H257 H 0.4476 0.8903 0.7750 0.036 Uiso 1 1 calc R U . . .
C145 C 0.5224(2) 0.92641(17) 0.6922(3) 0.0253(16) Uani 1 1 d . . . . .
H258 H 0.5269 0.9282 0.6511 0.038 Uiso 1 1 calc R U . . .
H259 H 0.5490 0.9157 0.7099 0.038 Uiso 1 1 calc R U . . .
H260 H 0.5205 0.9460 0.7092 0.038 Uiso 1 1 calc R U . . .
C146 C 0.1739(3) 0.79467(19) 0.6000(4) 0.0286(18) Uani 1 1 d . . . . .
C147 C 0.2003(3) 0.76677(18) 0.5849(3) 0.0249(16) Uani 1 1 d . . . . .
H261 H 0.1918 0.7511 0.6119 0.030 Uiso 1 1 calc R U . . .
H262 H 0.1896 0.7604 0.5462 0.030 Uiso 1 1 calc R U . . .
C148 C 0.2518(3) 0.76969(15) 0.5860(3) 0.0217(16) Uani 1 1 d . . . . .
H263 H 0.2618 0.7831 0.5549 0.026 Uiso 1 1 calc R U . . .
C149 C 0.2697(3) 0.78094(17) 0.6443(3) 0.0215(15) Uani 1 1 d . . . . .
H264 H 0.2627 0.7661 0.6737 0.026 Uiso 1 1 calc R U . . .
H265 H 0.3043 0.7832 0.6438 0.026 Uiso 1 1 calc R U . . .
C150 C 0.2480(3) 0.81023(19) 0.6612(4) 0.0257(17) Uani 1 1 d . . . . .
C151 C 0.1228(3) 0.7852(2) 0.6087(4) 0.0328(19) Uani 1 1 d . . . . .
H266 H 0.1029 0.8026 0.6114 0.049 Uiso 1 1 calc R U . . .
H267 H 0.1212 0.7737 0.6440 0.049 Uiso 1 1 calc R U . . .
H268 H 0.1118 0.7732 0.5763 0.049 Uiso 1 1 calc R U . . .
C152 C 0.1745(3) 0.8168(2) 0.5497(4) 0.035(2) Uani 1 1 d . . . . .
H269 H 0.2071 0.8208 0.5400 0.052 Uiso 1 1 calc R U . . .
H270 H 0.1593 0.8351 0.5610 0.052 Uiso 1 1 calc R U . . .
H271 H 0.1575 0.8085 0.5165 0.052 Uiso 1 1 calc R U . . .
C153 C 0.2614(3) 0.81527(19) 0.7246(4) 0.0275(18) Uani 1 1 d . . . . .
H272 H 0.2443 0.8014 0.7480 0.041 Uiso 1 1 calc R U . . .
H273 H 0.2532 0.8353 0.7353 0.041 Uiso 1 1 calc R U . . .
H274 H 0.2953 0.8123 0.7308 0.041 Uiso 1 1 calc R U . . .
C154 C 0.2676(3) 0.8360(2) 0.6278(4) 0.034(2) Uani 1 1 d . . . . .
H275 H 0.2471 0.8531 0.6319 0.051 Uiso 1 1 calc R U . . .
H276 H 0.2690 0.8308 0.5874 0.051 Uiso 1 1 calc R U . . .
H277 H 0.2993 0.8407 0.6427 0.051 Uiso 1 1 calc R U . . .
C155 C 0.3181(3) 0.73773(19) 0.5681(3) 0.0283(18) Uani 1 1 d . . . . .
C156 C 0.3331(3) 0.7060(2) 0.5726(4) 0.035(2) Uani 1 1 d . . . . .
H278 H 0.3672 0.7046 0.5656 0.042 Uiso 1 1 calc R U . . .
H279 H 0.3161 0.6945 0.5426 0.042 Uiso 1 1 calc R U . . .
C157 C 0.3237(3) 0.69258(17) 0.6305(4) 0.0294(17) Uani 1 1 d . . . . .
H280 H 0.3318 0.6715 0.6303 0.035 Uiso 1 1 calc R U . . .
H281 H 0.2899 0.6945 0.6386 0.035 Uiso 1 1 calc R U . . .
C158 C 0.3377(3) 0.6951(2) 0.7514(4) 0.041(2) Uani 1 1 d . . . . .
H282 H 0.3358 0.6735 0.7463 0.049 Uiso 1 1 calc R U . . .
H283 H 0.3612 0.6989 0.7826 0.049 Uiso 1 1 calc R U . . .
C159 C 0.2913(2) 0.70590(17) 0.7692(4) 0.0284(17) Uani 1 1 d . . . . .
H284 H 0.2670 0.7008 0.7397 0.034 Uiso 1 1 calc R U . . .
H285 H 0.2923 0.7275 0.7729 0.034 Uiso 1 1 calc R U . . .
C160 C 0.2783(3) 0.69210(18) 0.8270(3) 0.0284(17) Uani 1 1 d . . . . .
H286 H 0.2447 0.6961 0.8334 0.034 Uiso 1 1 calc R U . . .
H287 H 0.2821 0.6706 0.8244 0.034 Uiso 1 1 calc R U . . .
C161 C 0.3074(3) 0.70309(17) 0.8790(4) 0.0276(17) Uani 1 1 d . . . . .
H288 H 0.3410 0.6986 0.8737 0.033 Uiso 1 1 calc R U . . .
H289 H 0.3041 0.7246 0.8820 0.033 Uiso 1 1 calc R U . . .
C162 C 0.2920(3) 0.68910(17) 0.9325(4) 0.0285(17) Uani 1 1 d . . . . .
H290 H 0.2927 0.6675 0.9278 0.034 Uiso 1 1 calc R U . . .
H291 H 0.2590 0.6949 0.9390 0.034 Uiso 1 1 calc R U . . .
C163 C 0.3130(6) 0.7363(3) 1.0106(6) 0.084(5) Uani 1 1 d . . . . .
H292 H 0.3368 0.7443 1.0381 0.101 Uiso 1 1 calc R U . . .
H293 H 0.3149 0.7477 0.9749 0.101 Uiso 1 1 calc R U . . .
C164 C 0.2638(4) 0.7409(2) 1.0351(4) 0.041(2) Uani 1 1 d . . . . .
H294 H 0.2564 0.7241 1.0600 0.050 Uiso 1 1 calc R U . . .
H295 H 0.2643 0.7589 1.0588 0.050 Uiso 1 1 calc R U . . .
C165 C 0.2254(4) 0.74381(18) 0.9886(4) 0.033(2) Uani 1 1 d . . . . .
C166 C 0.1957(3) 0.77632(16) 0.9166(3) 0.0239(16) Uani 1 1 d . . . . .
H296 H 0.1639 0.7735 0.9327 0.029 Uiso 1 1 calc R U . . .
C167 C 0.2031(3) 0.80830(15) 0.9010(3) 0.0212(15) Uani 1 1 d . . . . .
H297 H 0.2344 0.8105 0.8845 0.025 Uiso 1 1 calc R U . . .
H298 H 0.2026 0.8204 0.9361 0.025 Uiso 1 1 calc R U . . .
C168 C 0.1656(3) 0.81959(17) 0.8584(3) 0.0258(17) Uani 1 1 d . . . . .
C169 C 0.1625(3) 0.76653(16) 0.8168(3) 0.0219(15) Uani 1 1 d . . . . .
C170 C 0.2001(3) 0.75849(15) 0.8622(3) 0.0185(14) Uani 1 1 d . . . . .
H299 H 0.1975 0.7374 0.8713 0.022 Uiso 1 1 calc R U . . .
H300 H 0.2316 0.7618 0.8466 0.022 Uiso 1 1 calc R U . . .
C171 C 0.1809(3) 0.84962(17) 0.8374(4) 0.0324(19) Uani 1 1 d . . . . .
H301 H 0.1862 0.8627 0.8701 0.049 Uiso 1 1 calc R U . . .
H302 H 0.1562 0.8578 0.8119 0.049 Uiso 1 1 calc R U . . .
H303 H 0.2100 0.8477 0.8167 0.049 Uiso 1 1 calc R U . . .
C172 C 0.1175(3) 0.8226(2) 0.8865(4) 0.034(2) Uani 1 1 d . . . . .
H304 H 0.0929 0.8260 0.8569 0.050 Uiso 1 1 calc R U . . .
H305 H 0.1184 0.8392 0.9131 0.050 Uiso 1 1 calc R U . . .
H306 H 0.1105 0.8046 0.9073 0.050 Uiso 1 1 calc R U . . .
C173 C 0.1746(3) 0.75060(18) 0.7618(3) 0.0294(18) Uani 1 1 d . . . . .
H307 H 0.2051 0.7575 0.7490 0.044 Uiso 1 1 calc R U . . .
H308 H 0.1503 0.7546 0.7322 0.044 Uiso 1 1 calc R U . . .
H309 H 0.1762 0.7295 0.7689 0.044 Uiso 1 1 calc R U . . .
C174 C 0.1142(3) 0.7544(2) 0.8343(3) 0.0321(18) Uani 1 1 d . . . . .
H310 H 0.0892 0.7633 0.8102 0.048 Uiso 1 1 calc R U . . .
H311 H 0.1091 0.7593 0.8744 0.048 Uiso 1 1 calc R U . . .
H312 H 0.1136 0.7331 0.8295 0.048 Uiso 1 1 calc R U . . .
C175 C 0.1535(3) 0.65265(15) 0.6562(3) 0.0197(15) Uani 1 1 d . . . . .
C176 C 0.1149(3) 0.64119(16) 0.6151(3) 0.0206(15) Uani 1 1 d . . . . .
H313 H 0.0840 0.6435 0.6328 0.025 Uiso 1 1 calc R U . . .
H314 H 0.1145 0.6530 0.5797 0.025 Uiso 1 1 calc R U . . .
C177 C 0.1220(2) 0.60950(16) 0.6004(3) 0.0179(14) Uani 1 1 d . . . . .
H315 H 0.1529 0.6067 0.5820 0.021 Uiso 1 1 calc R U . . .
C178 C 0.1196(3) 0.59099(16) 0.6535(4) 0.0221(16) Uani 1 1 d . . . . .
H316 H 0.1234 0.5701 0.6434 0.027 Uiso 1 1 calc R U . . .
H317 H 0.0884 0.5934 0.6703 0.027 Uiso 1 1 calc R U . . .
C179 C 0.1582(3) 0.59987(15) 0.6977(3) 0.0196(15) Uani 1 1 d . . . . .
C180 C 0.1364(3) 0.68350(17) 0.6755(4) 0.0303(19) Uani 1 1 d . . . . .
H318 H 0.1607 0.6927 0.7000 0.045 Uiso 1 1 calc R U . . .
H319 H 0.1075 0.6814 0.6967 0.045 Uiso 1 1 calc R U . . .
H320 H 0.1301 0.6958 0.6418 0.045 Uiso 1 1 calc R U . . .
C181 C 0.1998(3) 0.65702(19) 0.6253(4) 0.0312(19) Uani 1 1 d . . . . .
H321 H 0.2066 0.6395 0.6030 0.047 Uiso 1 1 calc R U . . .
H322 H 0.2255 0.6604 0.6534 0.047 Uiso 1 1 calc R U . . .
H323 H 0.1968 0.6740 0.5998 0.047 Uiso 1 1 calc R U . . .
C182 C 0.1480(3) 0.58373(16) 0.7544(4) 0.0247(17) Uani 1 1 d . . . . .
H324 H 0.1755 0.5852 0.7805 0.037 Uiso 1 1 calc R U . . .
H325 H 0.1413 0.5630 0.7464 0.037 Uiso 1 1 calc R U . . .
H326 H 0.1208 0.5927 0.7720 0.037 Uiso 1 1 calc R U . . .
C183 C 0.2072(3) 0.58906(17) 0.6782(4) 0.0274(17) Uani 1 1 d . . . . .
H327 H 0.2086 0.5676 0.6806 0.041 Uiso 1 1 calc R U . . .
H328 H 0.2320 0.5976 0.7031 0.041 Uiso 1 1 calc R U . . .
H329 H 0.2118 0.5952 0.6388 0.041 Uiso 1 1 calc R U . . .
C184 C 0.0876(3) 0.57766(18) 0.5277(4) 0.0270(18) Uani 1 1 d . . . . .
C185 C 0.0440(3) 0.57458(19) 0.4877(3) 0.034(2) Uani 1 1 d . . . . .
H330 H 0.0400 0.5929 0.4654 0.041 Uiso 1 1 calc R U . . .
H331 H 0.0495 0.5585 0.4604 0.041 Uiso 1 1 calc R U . . .
C186 C -0.0008(3) 0.56844(17) 0.5183(4) 0.0280(17) Uani 1 1 d . . . . .
H332 H -0.0276 0.5765 0.4952 0.034 Uiso 1 1 calc R U . . .
H333 H 0.0004 0.5791 0.5551 0.034 Uiso 1 1 calc R U . . .
C187 C 0.0274(3) 0.52202(17) 0.5930(3) 0.0225(16) Uani 1 1 d . . . . .
H334 H 0.0294 0.5005 0.5976 0.027 Uiso 1 1 calc R U . . .
H335 H 0.0592 0.5294 0.5850 0.027 Uiso 1 1 calc R U . . .
C188 C 0.0112(3) 0.53573(16) 0.6493(3) 0.0216(15) Uani 1 1 d . . . . .
H336 H 0.0116 0.5574 0.6460 0.026 Uiso 1 1 calc R U . . .
H337 H -0.0214 0.5296 0.6562 0.026 Uiso 1 1 calc R U . . .
C189 C 0.0436(3) 0.52618(17) 0.7001(3) 0.0212(15) Uani 1 1 d . . . . .
H338 H 0.0430 0.5045 0.7032 0.025 Uiso 1 1 calc R U . . .
H339 H 0.0763 0.5321 0.6926 0.025 Uiso 1 1 calc R U . . .
C190 C 0.0292(3) 0.53952(17) 0.7569(3) 0.0236(16) Uani 1 1 d . . . . .
H340 H 0.0545 0.5360 0.7862 0.028 Uiso 1 1 calc R U . . .
H341 H 0.0257 0.5610 0.7524 0.028 Uiso 1 1 calc R U . . .
C191 C -0.0165(3) 0.52674(18) 0.7776(3) 0.0230(16) Uani 1 1 d . . . . .
H342 H -0.0120 0.5055 0.7838 0.028 Uiso 1 1 calc R U . . .
H343 H -0.0410 0.5291 0.7468 0.028 Uiso 1 1 calc R U . . .
C192 C -0.0006(3) 0.52521(17) 0.8965(3) 0.0253(16) Uani 1 1 d . . . . .
H344 H -0.0072 0.5039 0.8979 0.030 Uiso 1 1 calc R U . . .
H345 H 0.0328 0.5279 0.8873 0.030 Uiso 1 1 calc R U . . .
C193 C -0.0103(3) 0.53933(16) 0.9542(3) 0.0239(16) Uani 1 1 d . . . . .
H346 H -0.0442 0.5376 0.9617 0.029 Uiso 1 1 calc R U . . .
H347 H 0.0074 0.5287 0.9848 0.029 Uiso 1 1 calc R U . . .
C194 C 0.0036(3) 0.57133(16) 0.9555(3) 0.0185(15) Uani 1 1 d . . . . .
C195 C 0.0667(2) 0.60378(17) 0.9333(3) 0.0203(15) Uani 1 1 d . . . . .
H348 H 0.0568 0.6179 0.9632 0.024 Uiso 1 1 calc R U . . .
C196 C 0.1206(3) 0.60063(18) 0.9334(4) 0.0238(16) Uani 1 1 d . . . . .
H349 H 0.1288 0.5847 0.9069 0.029 Uiso 1 1 calc R U . . .
H350 H 0.1321 0.5950 0.9721 0.029 Uiso 1 1 calc R U . . .
C197 C 0.1460(3) 0.62906(16) 0.9155(3) 0.0205(15) Uani 1 1 d . . . . .
C198 C 0.0704(3) 0.64158(15) 0.8533(3) 0.0197(15) Uani 1 1 d . . . . .
C199 C 0.0493(2) 0.61298(16) 0.8747(3) 0.0186(15) Uani 1 1 d . . . . .
H351 H 0.0147 0.6152 0.8750 0.022 Uiso 1 1 calc R U . . .
H352 H 0.0564 0.5972 0.8475 0.022 Uiso 1 1 calc R U . . .
C200 C 0.1972(3) 0.6206(2) 0.9051(4) 0.0305(18) Uani 1 1 d . . . . .
H353 H 0.1980 0.6056 0.8751 0.046 Uiso 1 1 calc R U . . .
H354 H 0.2117 0.6128 0.9404 0.046 Uiso 1 1 calc R U . . .
H355 H 0.2146 0.6380 0.8931 0.046 Uiso 1 1 calc R U . . .
C201 C 0.1460(3) 0.6525(2) 0.9617(4) 0.0328(19) Uani 1 1 d . . . . .
H356 H 0.1156 0.6525 0.9801 0.049 Uiso 1 1 calc R U . . .
H357 H 0.1513 0.6718 0.9445 0.049 Uiso 1 1 calc R U . . .
H358 H 0.1711 0.6484 0.9902 0.049 Uiso 1 1 calc R U . . .
C202 C 0.0551(3) 0.64556(18) 0.7903(4) 0.0280(18) Uani 1 1 d . . . . .
H359 H 0.0708 0.6309 0.7671 0.042 Uiso 1 1 calc R U . . .
H360 H 0.0638 0.6652 0.7777 0.042 Uiso 1 1 calc R U . . .
H361 H 0.0210 0.6431 0.7860 0.042 Uiso 1 1 calc R U . . .
C203 C 0.0498(3) 0.66779(19) 0.8861(4) 0.037(2) Uani 1 1 d . . . . .
H362 H 0.0551 0.6648 0.9272 0.055 Uiso 1 1 calc R U . . .
H363 H 0.0160 0.6693 0.8772 0.055 Uiso 1 1 calc R U . . .
H364 H 0.0654 0.6859 0.8746 0.055 Uiso 1 1 calc R U . . .
C204 C 0.1807(3) 0.4668(2) 0.6130(3) 0.0302(19) Uani 1 1 d . . . . .
C205 C 0.2030(3) 0.43772(19) 0.5942(3) 0.0269(17) Uani 1 1 d . . . . .
H365 H 0.1936 0.4220 0.6205 0.032 Uiso 1 1 calc R U . . .
H366 H 0.1906 0.4326 0.5555 0.032 Uiso 1 1 calc R U . . .
C206 C 0.2554(3) 0.43901(17) 0.5935(3) 0.0220(16) Uani 1 1 d . . . . .
H367 H 0.2659 0.4528 0.5634 0.026 Uiso 1 1 calc R U . . .
C207 C 0.2760(3) 0.44771(16) 0.6519(3) 0.0207(15) Uani 1 1 d . . . . .
H368 H 0.3107 0.4487 0.6501 0.025 Uiso 1 1 calc R U . . .
H369 H 0.2682 0.4325 0.6801 0.025 Uiso 1 1 calc R U . . .
C208 C 0.2571(3) 0.47779(19) 0.6720(4) 0.0268(17) Uani 1 1 d . . . . .
C209 C 0.1288(3) 0.4597(2) 0.6236(4) 0.038(2) Uani 1 1 d . . . . .
H370 H 0.1265 0.4498 0.6605 0.057 Uiso 1 1 calc R U . . .
H371 H 0.1164 0.4468 0.5932 0.057 Uiso 1 1 calc R U . . .
H372 H 0.1105 0.4779 0.6238 0.057 Uiso 1 1 calc R U . . .
C210 C 0.1825(3) 0.4906(2) 0.5646(4) 0.047(3) Uani 1 1 d . . . . .
H373 H 0.1749 0.5099 0.5805 0.070 Uiso 1 1 calc R U . . .
H374 H 0.1595 0.4857 0.5340 0.070 Uiso 1 1 calc R U . . .
H375 H 0.2141 0.4911 0.5493 0.070 Uiso 1 1 calc R U . . .
C211 C 0.2728(3) 0.48037(19) 0.7366(4) 0.0275(18) Uani 1 1 d . . . . .
H376 H 0.2546 0.4667 0.7592 0.041 Uiso 1 1 calc R U . . .
H377 H 0.2674 0.5004 0.7499 0.041 Uiso 1 1 calc R U . . .
H378 H 0.3063 0.4756 0.7412 0.041 Uiso 1 1 calc R U . . .
C212 C 0.2802(3) 0.50315(18) 0.6402(4) 0.0307(18) Uani 1 1 d . . . . .
H379 H 0.3130 0.5052 0.6537 0.046 Uiso 1 1 calc R U . . .
H380 H 0.2632 0.5214 0.6474 0.046 Uiso 1 1 calc R U . . .
H381 H 0.2791 0.4990 0.5991 0.046 Uiso 1 1 calc R U . . .
C213 C 0.3160(3) 0.4055(2) 0.5671(4) 0.034(2) Uani 1 1 d . . . . .
C214 C 0.3309(4) 0.3736(2) 0.5683(4) 0.043(2) Uani 1 1 d . . . . .
H382 H 0.3643 0.3722 0.5581 0.052 Uiso 1 1 calc R U . . .
H383 H 0.3119 0.3625 0.5395 0.052 Uiso 1 1 calc R U . . .
C215 C 0.3249(3) 0.35948(18) 0.6276(4) 0.0308(18) Uani 1 1 d . . . . .
H384 H 0.3316 0.3382 0.6256 0.037 Uiso 1 1 calc R U . . .
H385 H 0.2920 0.3620 0.6393 0.037 Uiso 1 1 calc R U . . .
C216 C 0.3431(3) 0.3624(2) 0.7469(4) 0.035(2) Uani 1 1 d . . . . .
H386 H 0.3383 0.3410 0.7431 0.042 Uiso 1 1 calc R U . . .
H387 H 0.3679 0.3656 0.7768 0.042 Uiso 1 1 calc R U . . .
C217 C 0.2977(3) 0.37602(19) 0.7670(4) 0.0326(19) Uani 1 1 d . . . . .
H388 H 0.2722 0.3725 0.7379 0.039 Uiso 1 1 calc R U . . .
H389 H 0.3019 0.3975 0.7711 0.039 Uiso 1 1 calc R U . . .
C218 C 0.2831(3) 0.36307(19) 0.8246(4) 0.0320(18) Uani 1 1 d . . . . .
H390 H 0.2504 0.3691 0.8316 0.038 Uiso 1 1 calc R U . . .
H391 H 0.2836 0.3414 0.8218 0.038 Uiso 1 1 calc R U . . .
C219 C 0.3138(3) 0.37219(19) 0.8749(4) 0.035(2) Uani 1 1 d . . . . .
H392 H 0.3129 0.3938 0.8785 0.042 Uiso 1 1 calc R U . . .
H393 H 0.3466 0.3664 0.8682 0.042 Uiso 1 1 calc R U . . .
C220 C 0.2984(3) 0.35852(17) 0.9303(4) 0.0283(17) Uani 1 1 d . . . . .
H394 H 0.2957 0.3371 0.9247 0.034 Uiso 1 1 calc R U . . .
H395 H 0.2667 0.3660 0.9386 0.034 Uiso 1 1 calc R U . . .
C221 C 0.3254(3) 0.40349(18) 1.0077(4) 0.0328(18) Uani 1 1 d . . . . .
H396 H 0.3520 0.4109 1.0320 0.039 Uiso 1 1 calc R U . . .
H397 H 0.3246 0.4149 0.9719 0.039 Uiso 1 1 calc R U . . .
C222 C 0.2791(3) 0.40889(19) 1.0389(4) 0.034(2) Uani 1 1 d . . . . .
H398 H 0.2729 0.3919 1.0638 0.041 Uiso 1 1 calc R U . . .
H399 H 0.2829 0.4264 1.0635 0.041 Uiso 1 1 calc R U . . .
C223 C 0.2374(3) 0.41335(17) 0.9987(4) 0.0290(19) Uani 1 1 d . . . . .
C224 C 0.2029(3) 0.44588(18) 0.9285(3) 0.0241(16) Uani 1 1 d . . . . .
H400 H 0.1721 0.4436 0.9472 0.029 Uiso 1 1 calc R U . . .
C225 C 0.2118(3) 0.47803(16) 0.9145(3) 0.0185(14) Uani 1 1 d . . . . .
H401 H 0.2434 0.4799 0.8986 0.022 Uiso 1 1 calc R U . . .
H402 H 0.2117 0.4895 0.9503 0.022 Uiso 1 1 calc R U . . .
C226 C 0.1752(3) 0.49127(17) 0.8717(3) 0.0233(16) Uani 1 1 d . . . . .
C227 C 0.1652(3) 0.43788(19) 0.8289(4) 0.0270(18) Uani 1 1 d . . . . .
C228 C 0.2032(2) 0.42799(16) 0.8732(3) 0.0196(15) Uani 1 1 d . . . . .
H403 H 0.1981 0.4071 0.8824 0.023 Uiso 1 1 calc R U . . .
H404 H 0.2344 0.4298 0.8563 0.023 Uiso 1 1 calc R U . . .
C229 C 0.1940(4) 0.52044(19) 0.8521(4) 0.035(2) Uani 1 1 d . . . . .
H405 H 0.2203 0.5171 0.8269 0.053 Uiso 1 1 calc R U . . .
H406 H 0.2050 0.5319 0.8854 0.053 Uiso 1 1 calc R U . . .
H407 H 0.1690 0.5312 0.8314 0.053 Uiso 1 1 calc R U . . .
C230 C 0.1272(3) 0.4957(2) 0.9016(4) 0.039(2) Uani 1 1 d . . . . .
H408 H 0.1017 0.4969 0.8725 0.059 Uiso 1 1 calc R U . . .
H409 H 0.1283 0.5139 0.9238 0.059 Uiso 1 1 calc R U . . .
H410 H 0.1216 0.4791 0.9270 0.059 Uiso 1 1 calc R U . . .
C231 C 0.1755(3) 0.42222(18) 0.7739(4) 0.0310(19) Uani 1 1 d . . . . .
H411 H 0.1494 0.4252 0.7462 0.046 Uiso 1 1 calc R U . . .
H412 H 0.1794 0.4012 0.7814 0.046 Uiso 1 1 calc R U . . .
H413 H 0.2045 0.4301 0.7584 0.046 Uiso 1 1 calc R U . . .
C232 C 0.1163(3) 0.4285(2) 0.8480(4) 0.036(2) Uani 1 1 d . . . . .
H414 H 0.1152 0.4071 0.8514 0.055 Uiso 1 1 calc R U . . .
H415 H 0.0924 0.4350 0.8197 0.055 Uiso 1 1 calc R U . . .
H416 H 0.1102 0.4374 0.8850 0.055 Uiso 1 1 calc R U . . .
C233 C 0.4042(3) 0.60173(17) 0.8922(3) 0.0267(17) Uani 1 1 d . . . . .
C234 C 0.4036(3) 0.57403(17) 0.9262(3) 0.0247(17) Uani 1 1 d . . . . .
H417 H 0.4085 0.5791 0.9670 0.030 Uiso 1 1 calc R U . . .
H418 H 0.4306 0.5618 0.9152 0.030 Uiso 1 1 calc R U . . .
C235 C 0.3592(3) 0.55568(17) 0.9198(3) 0.0204(15) Uani 1 1 d . . . . .
H419 H 0.3315 0.5661 0.9354 0.024 Uiso 1 1 calc R U . . .
C236 C 0.3512(3) 0.54841(19) 0.8569(4) 0.0290(19) Uani 1 1 d . . . . .
H420 H 0.3225 0.5363 0.8524 0.035 Uiso 1 1 calc R U . . .
H421 H 0.3780 0.5365 0.8442 0.035 Uiso 1 1 calc R U . . .
C237 C 0.3461(3) 0.57554(19) 0.8183(3) 0.0278(18) Uani 1 1 d . . . . .
C238 C 0.4547(3) 0.61371(18) 0.8941(3) 0.0312(18) Uani 1 1 d . . . . .
H422 H 0.4549 0.6334 0.8777 0.047 Uiso 1 1 calc R U . . .
H423 H 0.4748 0.6008 0.8721 0.047 Uiso 1 1 calc R U . . .
H424 H 0.4666 0.6145 0.9338 0.047 Uiso 1 1 calc R U . . .
C239 C 0.3738(4) 0.6258(2) 0.9206(4) 0.047(3) Uani 1 1 d . . . . .
H425 H 0.3416 0.6185 0.9243 0.070 Uiso 1 1 calc R U . . .
H426 H 0.3734 0.6435 0.8969 0.070 Uiso 1 1 calc R U . . .
H427 H 0.3873 0.6304 0.9585 0.070 Uiso 1 1 calc R U . . .
C240 C 0.3463(3) 0.5655(2) 0.7565(4) 0.039(2) Uani 1 1 d . . . . .
H428 H 0.3776 0.5581 0.7478 0.058 Uiso 1 1 calc R U . . .
H429 H 0.3383 0.5821 0.7313 0.058 Uiso 1 1 calc R U . . .
H430 H 0.3231 0.5498 0.7504 0.058 Uiso 1 1 calc R U . . .
C241 C 0.2993(3) 0.5918(3) 0.8266(4) 0.047(3) Uani 1 1 d . . . . .
H431 H 0.2731 0.5793 0.8132 0.071 Uiso 1 1 calc R U . . .
H432 H 0.2990 0.6101 0.8047 0.071 Uiso 1 1 calc R U . . .
H433 H 0.2959 0.5962 0.8671 0.071 Uiso 1 1 calc R U . . .
C242 C 0.3310(4) 0.5140(2) 0.9709(4) 0.034(2) Uani 1 1 d . . . . .
C243 C 0.3474(4) 0.4843(2) 0.9902(4) 0.044(3) Uani 1 1 d . . . . .
H434 H 0.3647 0.4867 1.0273 0.053 Uiso 1 1 calc R U . . .
H435 H 0.3193 0.4722 0.9972 0.053 Uiso 1 1 calc R U . . .
C244 C 0.3778(4) 0.4679(2) 0.9515(4) 0.048(3) Uani 1 1 d D . . . .
H436 H 0.3870 0.4490 0.9694 0.058 Uiso 1 1 calc R U . . .
H437 H 0.4067 0.4793 0.9451 0.058 Uiso 1 1 calc R U . . .
C245 C 0.3901(3) 0.4399(2) 0.8439(4) 0.050(3) Uani 1 1 d D . . . .
H438 H 0.4035 0.4244 0.8691 0.060 Uiso 1 1 calc R U . . .
H439 H 0.3742 0.4302 0.8108 0.060 Uiso 1 1 calc R U . . .
C246 C 0.4295(3) 0.4591(2) 0.8231(5) 0.049(3) Uani 1 1 d D . . . .
H440 H 0.4367 0.4743 0.8523 0.058 Uiso 1 1 calc R U . . .
H441 H 0.4580 0.4469 0.8196 0.058 Uiso 1 1 calc R U . . .
C247 C 0.4192(4) 0.4742(2) 0.7665(3) 0.050(3) Uani 1 1 d D . . . .
H442 H 0.4473 0.4856 0.7568 0.060 Uiso 1 1 calc R U . . .
H443 H 0.3933 0.4883 0.7719 0.060 Uiso 1 1 calc R U . . .
C248 C 0.4055(2) 0.4549(2) 0.7146(3) 0.091(6) Uani 1 1 d D U . . .
H444 H 0.4189 0.4351 0.7202 0.109 Uiso 0.599(17) 1 calc R U P A 1
H445 H 0.3708 0.4530 0.7116 0.109 Uiso 0.599(17) 1 calc R U P A 1
H469 H 0.3804 0.4411 0.7249 0.109 Uiso 0.401(17) 1 calc R U P A 2
H470 H 0.3932 0.4674 0.6830 0.109 Uiso 0.401(17) 1 calc R U P A 2
C249 C 0.4234(2) 0.4681(4) 0.6592(3) 0.25(3) Uani 0.599(17) 1 d D U P A 1
H446 H 0.4203 0.4897 0.6606 0.300 Uiso 0.599(17) 1 calc R U P A 1
H447 H 0.4036 0.4609 0.6266 0.300 Uiso 0.599(17) 1 calc R U P A 1
C262 C 0.4484(3) 0.43774(16) 0.6953(4) 0.077(10) Uani 0.401(17) 1 d D U P A 2
H471 H 0.4376 0.4196 0.6757 0.093 Uiso 0.401(17) 1 calc R U P A 2
H472 H 0.4678 0.4319 0.7292 0.093 Uiso 0.401(17) 1 calc R U P A 2
C250 C 0.4874(4) 0.45327(15) 0.57084(17) 0.047(4) Uani 0.599(17) 1 d D U P A 1
H448 H 0.5200 0.4479 0.5615 0.057 Uiso 0.599(17) 1 calc R U P A 1
H449 H 0.4667 0.4367 0.5593 0.057 Uiso 0.599(17) 1 calc R U P A 1
C263 C 0.4491(5) 0.4614(3) 0.5815(4) 0.055(7) Uani 0.401(17) 1 d D U P A 2
H473 H 0.4440 0.4416 0.5655 0.066 Uiso 0.401(17) 1 calc R U P A 2
H474 H 0.4180 0.4698 0.5899 0.066 Uiso 0.401(17) 1 calc R U P A 2
C251 C 0.4726(4) 0.48070(18) 0.5369(3) 0.069(4) Uani 1 1 d D U . . .
H450 H 0.4819 0.4779 0.4969 0.083 Uiso 0.599(17) 1 calc R U P A 1
H451 H 0.4379 0.4820 0.5364 0.083 Uiso 0.599(17) 1 calc R U P A 1
H475 H 0.4986 0.4694 0.5205 0.083 Uiso 0.401(17) 1 calc R U P A 2
H476 H 0.4493 0.4846 0.5055 0.083 Uiso 0.401(17) 1 calc R U P A 2
C252 C 0.4911(4) 0.50810(15) 0.5565(4) 0.034(2) Uani 1 1 d D . . . .
C253 C 0.4721(3) 0.55158(16) 0.6080(3) 0.0219(16) Uani 1 1 d . . . . .
H452 H 0.5024 0.5591 0.5936 0.026 Uiso 1 1 calc R U . . .
C254 C 0.4334(3) 0.57489(18) 0.6008(3) 0.0262(17) Uani 1 1 d . . . . .
H453 H 0.4031 0.5667 0.6128 0.031 Uiso 1 1 calc R U . . .
H454 H 0.4299 0.5806 0.5601 0.031 Uiso 1 1 calc R U . . .
C255 C 0.4465(3) 0.60250(16) 0.6378(3) 0.0273(17) Uani 1 1 d . . . . .
C256 C 0.4904(3) 0.56866(18) 0.7096(4) 0.0293(18) Uani 1 1 d . . . . .
C257 C 0.4775(3) 0.54356(17) 0.6692(4) 0.0229(16) Uani 1 1 d . . . . .
H455 H 0.5022 0.5283 0.6732 0.028 Uiso 1 1 calc R U . . .
H456 H 0.4477 0.5348 0.6814 0.028 Uiso 1 1 calc R U . . .
C258 C 0.4026(3) 0.62193(18) 0.6360(4) 0.0304(18) Uani 1 1 d . . . . .
H457 H 0.3773 0.6121 0.6559 0.046 Uiso 1 1 calc R U . . .
H458 H 0.3926 0.6255 0.5962 0.046 Uiso 1 1 calc R U . . .
H459 H 0.4099 0.6407 0.6547 0.046 Uiso 1 1 calc R U . . .
C259 C 0.4863(3) 0.62058(17) 0.6127(4) 0.037(2) Uani 1 1 d . . . . .
H460 H 0.5123 0.6076 0.6032 0.056 Uiso 1 1 calc R U . . .
H461 H 0.4974 0.6351 0.6408 0.056 Uiso 1 1 calc R U . . .
H462 H 0.4746 0.6306 0.5782 0.056 Uiso 1 1 calc R U . . .
C260 C 0.4875(3) 0.55842(19) 0.7714(4) 0.0315(19) Uani 1 1 d . . . . .
H463 H 0.5049 0.5400 0.7765 0.047 Uiso 1 1 calc R U . . .
H464 H 0.4545 0.5553 0.7805 0.047 Uiso 1 1 calc R U . . .
H465 H 0.5012 0.5734 0.7969 0.047 Uiso 1 1 calc R U . . .
C261 C 0.5430(3) 0.57757(19) 0.7022(4) 0.037(2) Uani 1 1 d . . . . .
H466 H 0.5496 0.5959 0.7226 0.055 Uiso 1 1 calc R U . . .
H467 H 0.5488 0.5802 0.6616 0.055 Uiso 1 1 calc R U . . .
H468 H 0.5636 0.5621 0.7177 0.055 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
S1 N1 1.726(7) . ?
S1 S4 2.066(3) . ?
S2 C12 1.820(8) . ?
S2 C13 1.849(10) . ?
S3 C18 1.812(9) . ?
S3 C17 1.828(9) . ?
S4 N2 1.694(7) . ?
S5 N3 1.728(7) . ?
S5 S8 2.069(3) . ?
S6 C41 1.806(8) . ?
S6 C42 1.837(9) . ?
S7 C47 1.814(8) . ?
S7 C46 1.828(8) . ?
S8 N4 1.701(7) . ?
S9 N5 1.679(6) . ?
S9 S12 2.075(3) . ?
S10 C71 1.817(8) . ?
S10 C70 1.822(7) . ?
S11 C75 1.802(8) . ?
S11 C76 1.808(9) . ?
S12 N6 1.696(7) . ?
S13 N7 1.692(6) . ?
S13 S16 2.063(3) . ?
S14 C100 1.823(9) . ?
S14 C99 1.826(9) . ?
S15 C105 1.802(8) . ?
S15 C104 1.833(8) . ?
S16 N8 1.695(6) . ?
S17 N9 1.709(6) . ?
S17 S20 2.063(2) . ?
S18 C129 1.817(4) . ?
S18 C128 1.818(11) . ?
S19 C133 1.814(4) . ?
S19 C134 1.855(7) . ?
S20 N10 1.705(6) . ?
S21 N11 1.690(7) . ?
S21 S24 2.080(3) . ?
S22 C157 1.818(9) . ?
S22 C158 1.839(10) . ?
S23 C163 1.793(13) . ?
S23 C162 1.829(8) . ?
S24 N12 1.696(7) . ?
S25 N13 1.695(7) . ?
S25 S28 2.079(3) . ?
S26 C186 1.800(8) . ?
S26 C187 1.824(8) . ?
S27 C191 1.809(8) . ?
S27 C192 1.820(9) . ?
S28 N14 1.701(7) . ?
S29 N15 1.685(7) . ?
S29 S32 2.089(3) . ?
S30 C215 1.799(9) . ?
S30 C216 1.832(9) . ?
S31 C220 1.780(8) . ?
S31 C221 1.823(9) . ?
S32 N16 1.697(6) . ?
S33 N17 1.688(6) . ?
S33 S36 2.065(3) . ?
S34 C245 1.835(9) . ?
S34 C244 1.838(10) . ?
S35 C250 1.817(3) . ?
S35 C262 1.819(3) . ?
S35 C263 1.820(3) . ?
S35 C249 1.821(3) . ?
S36 N18 1.702(6) . ?
O1 C10 1.331(10) . ?
O1 C3 1.460(9) . ?
O2 C10 1.220(11) . ?
O3 C20 1.227(11) . ?
O4 C20 1.315(11) . ?
O4 C21 1.471(9) . ?
O5 C39 1.357(9) . ?
O5 C32 1.459(10) . ?
O6 C39 1.224(10) . ?
O7 C49 1.206(10) . ?
O8 C49 1.334(9) . ?
O8 C50 1.464(9) . ?
O9 C68 1.376(8) . ?
O9 C61 1.455(8) . ?
O10 C68 1.187(9) . ?
O11 C78 1.186(9) . ?
O12 C78 1.347(9) . ?
O12 C79 1.465(9) . ?
O13 C97 1.363(9) . ?
O13 C90 1.471(8) . ?
O14 C97 1.207(10) . ?
O15 C107 1.186(10) . ?
O16 C107 1.348(10) . ?
O16 C108 1.476(9) . ?
O17 C126 1.342(10) . ?
O17 C119 1.460(8) . ?
O18 C126 1.185(10) . ?
O19 C136 1.234(10) . ?
O20 C136 1.346(9) . ?
O20 C137 1.457(9) . ?
O21 C155 1.339(10) . ?
O21 C148 1.494(9) . ?
O22 C155 1.217(10) . ?
O23 C165 1.194(11) . ?
O24 C165 1.372(10) . ?
O24 C166 1.446(10) . ?
O25 C184 1.330(9) . ?
O25 C177 1.487(9) . ?
O26 C184 1.204(10) . ?
O27 C194 1.198(9) . ?
O28 C194 1.355(9) . ?
O28 C195 1.458(9) . ?
O29 C213 1.336(11) . ?
O29 C206 1.479(9) . ?
O30 C213 1.223(12) . ?
O31 C223 1.226(10) . ?
O32 C223 1.329(9) . ?
O32 C224 1.457(9) . ?
O33 C242 1.369(10) . ?
O33 C235 1.459(9) . ?
O34 C242 1.172(12) . ?
O35 C252 1.204(12) . ?
O36 C252 1.370(10) . ?
O36 C253 1.448(9) . ?
N1 C1 1.483(11) . ?
N1 C5 1.504(10) . ?
N2 C24 1.484(10) . ?
N2 C23 1.510(10) . ?
N3 C30 1.507(10) . ?
N3 C34 1.516(10) . ?
N4 C52 1.521(10) . ?
N4 C53 1.521(10) . ?
N5 C63 1.505(10) . ?
N5 C59 1.522(11) . ?
N6 C82 1.499(10) . ?
N6 C81 1.505(9) . ?
N7 C88 1.502(10) . ?
N7 C92 1.520(10) . ?
N8 C110 1.519(10) . ?
N8 C111 1.521(9) . ?
N9 C117 1.505(8) . ?
N9 C121 1.510(8) . ?
N10 C139 1.492(10) . ?
N10 C140 1.507(9) . ?
N11 C146 1.504(10) . ?
N11 C150 1.511(9) . ?
N12 C169 1.497(9) . ?
N12 C168 1.522(10) . ?
N13 C175 1.506(10) . ?
N13 C179 1.517(9) . ?
N14 C198 1.505(10) . ?
N14 C197 1.510(10) . ?
N15 C208 1.499(10) . ?
N15 C204 1.516(10) . ?
N16 C227 1.513(11) . ?
N16 C226 1.530(10) . ?
N17 C237 1.523(11) . ?
N17 C233 1.527(10) . ?
N18 C255 1.498(10) . ?
N18 C256 1.506(11) . ?
C1 C6 1.518(11) . ?
C1 C7 1.536(12) . ?
C1 C2 1.537(11) . ?
C2 C3 1.505(11) . ?
C2 H1 0.9900 . ?
C2 H2 0.9900 . ?
C3 C4 1.499(11) . ?
C3 H3 1.0000 . ?
C4 C5 1.532(10) . ?
C4 H4 0.9900 . ?
C4 H5 0.9900 . ?
C5 C8 1.505(13) . ?
C5 C9 1.534(11) . ?
C6 H6 0.9800 . ?
C6 H7 0.9800 . ?
C6 H8 0.9800 . ?
C7 H9 0.9800 . ?
C7 H10 0.9800 . ?
C7 H11 0.9800 . ?
C8 H12 0.9800 . ?
C8 H13 0.9800 . ?
C8 H14 0.9800 . ?
C9 H15 0.9800 . ?
C9 H16 0.9800 . ?
C9 H17 0.9800 . ?
C10 C11 1.494(11) . ?
C11 C12 1.530(11) . ?
C11 H18 0.9900 . ?
C11 H19 0.9900 . ?
C12 H20 0.9900 . ?
C12 H21 0.9900 . ?
C13 C14 1.463(12) . ?
C13 H22 0.9900 . ?
C13 H23 0.9900 . ?
C14 C15 1.528(12) . ?
C14 H24 0.9900 . ?
C14 H25 0.9900 . ?
C15 C16 1.521(11) . ?
C15 H26 0.9900 . ?
C15 H27 0.9900 . ?
C16 C17 1.496(12) . ?
C16 H28 0.9900 . ?
C16 H29 0.9900 . ?
C17 H30 0.9900 . ?
C17 H31 0.9900 . ?
C18 C19 1.498(12) . ?
C18 H32 0.9900 . ?
C18 H33 0.9900 . ?
C19 C20 1.531(11) . ?
C19 H34 0.9900 . ?
C19 H35 0.9900 . ?
C21 C22 1.505(11) . ?
C21 C25 1.551(12) . ?
C21 H36 1.0000 . ?
C22 C23 1.527(10) . ?
C22 H37 0.9900 . ?
C22 H38 0.9900 . ?
C23 C26 1.518(11) . ?
C23 C27 1.546(10) . ?
C24 C25 1.531(13) . ?
C24 C29 1.535(12) . ?
C24 C28 1.557(12) . ?
C25 H39 0.9900 . ?
C25 H40 0.9900 . ?
C26 H41 0.9800 . ?
C26 H42 0.9800 . ?
C26 H43 0.9800 . ?
C27 H44 0.9800 . ?
C27 H45 0.9800 . ?
C27 H46 0.9800 . ?
C28 H47 0.9800 . ?
C28 H48 0.9800 . ?
C28 H49 0.9800 . ?
C29 H50 0.9800 . ?
C29 H51 0.9800 . ?
C29 H52 0.9800 . ?
C30 C35 1.518(12) . ?
C30 C31 1.526(11) . ?
C30 C36 1.542(10) . ?
C31 C32 1.518(10) . ?
C31 H53 0.9900 . ?
C31 H54 0.9900 . ?
C32 C33 1.530(11) . ?
C32 H55 1.0000 . ?
C33 C34 1.504(13) . ?
C33 H56 0.9900 . ?
C33 H57 0.9900 . ?
C34 C38 1.530(11) . ?
C34 C37 1.541(11) . ?
C35 H58 0.9800 . ?
C35 H59 0.9800 . ?
C35 H60 0.9800 . ?
C36 H61 0.9800 . ?
C36 H62 0.9800 . ?
C36 H63 0.9800 . ?
C37 H64 0.9800 . ?
C37 H65 0.9800 . ?
C37 H66 0.9800 . ?
C38 H67 0.9800 . ?
C38 H68 0.9800 . ?
C38 H69 0.9800 . ?
C39 C40 1.478(12) . ?
C40 C41 1.533(11) . ?
C40 H70 0.9900 . ?
C40 H71 0.9900 . ?
C41 H72 0.9900 . ?
C41 H73 0.9900 . ?
C42 C43 1.509(11) . ?
C42 H74 0.9900 . ?
C42 H75 0.9900 . ?
C43 C44 1.521(11) . ?
C43 H76 0.9900 . ?
C43 H77 0.9900 . ?
C44 C45 1.511(10) . ?
C44 H78 0.9900 . ?
C44 H79 0.9900 . ?
C45 C46 1.514(11) . ?
C45 H80 0.9900 . ?
C45 H81 0.9900 . ?
C46 H82 0.9900 . ?
C46 H83 0.9900 . ?
C47 C48 1.513(12) . ?
C47 H84 0.9900 . ?
C47 H85 0.9900 . ?
C48 C49 1.540(10) . ?
C48 H86 0.9900 . ?
C48 H87 0.9900 . ?
C50 C54 1.513(11) . ?
C50 C51 1.537(11) . ?
C50 H88 1.0000 . ?
C51 C52 1.508(11) . ?
C51 H89 0.9900 . ?
C51 H90 0.9900 . ?
C52 C56 1.504(13) . ?
C52 C55 1.529(11) . ?
C53 C57 1.500(12) . ?
C53 C54 1.525(10) . ?
C53 C58 1.561(11) . ?
C54 H91 0.9900 . ?
C54 H92 0.9900 . ?
C55 H93 0.9800 . ?
C55 H94 0.9800 . ?
C55 H95 0.9800 . ?
C56 H96 0.9800 . ?
C56 H97 0.9800 . ?
C56 H98 0.9800 . ?
C57 H99 0.9800 . ?
C57 H100 0.9800 . ?
C57 H101 0.9800 . ?
C58 H102 0.9800 . ?
C58 H103 0.9800 . ?
C58 H104 0.9800 . ?
C59 C64 1.517(11) . ?
C59 C60 1.548(10) . ?
C59 C65 1.558(12) . ?
C60 C61 1.486(10) . ?
C60 H105 0.9900 . ?
C60 H106 0.9900 . ?
C61 C62 1.522(11) . ?
C61 H107 1.0000 . ?
C62 C63 1.547(10) . ?
C62 H108 0.9900 . ?
C62 H109 0.9900 . ?
C63 C67 1.544(11) . ?
C63 C66 1.559(11) . ?
C64 H110 0.9800 . ?
C64 H111 0.9800 . ?
C64 H112 0.9800 . ?
C65 H113 0.9800 . ?
C65 H114 0.9800 . ?
C65 H115 0.9800 . ?
C66 H116 0.9800 . ?
C66 H117 0.9800 . ?
C66 H118 0.9800 . ?
C67 H119 0.9800 . ?
C67 H120 0.9800 . ?
C67 H121 0.9800 . ?
C68 C69 1.490(9) . ?
C69 C70 1.531(9) . ?
C69 H122 0.9900 . ?
C69 H123 0.9900 . ?
C70 H124 0.9900 . ?
C70 H125 0.9900 . ?
C71 C72 1.537(10) . ?
C71 H126 0.9900 . ?
C71 H127 0.9900 . ?
C72 C73 1.556(11) . ?
C72 H128 0.9900 . ?
C72 H129 0.9900 . ?
C73 C74 1.508(11) . ?
C73 H130 0.9900 . ?
C73 H131 0.9900 . ?
C74 C75 1.535(11) . ?
C74 H132 0.9900 . ?
C74 H133 0.9900 . ?
C75 H134 0.9900 . ?
C75 H135 0.9900 . ?
C76 C77 1.547(11) . ?
C76 H136 0.9900 . ?
C76 H137 0.9900 . ?
C77 C78 1.527(11) . ?
C77 H138 0.9900 . ?
C77 H139 0.9900 . ?
C79 C80 1.509(11) . ?
C79 C83 1.525(10) . ?
C79 H140 1.0000 . ?
C80 C81 1.546(11) . ?
C80 H141 0.9900 . ?
C80 H142 0.9900 . ?
C81 C84 1.544(11) . ?
C81 C85 1.555(11) . ?
C82 C86 1.543(11) . ?
C82 C83 1.552(10) . ?
C82 C87 1.559(11) . ?
C83 H143 0.9900 . ?
C83 H144 0.9900 . ?
C84 H145 0.9800 . ?
C84 H146 0.9800 . ?
C84 H147 0.9800 . ?
C85 H148 0.9800 . ?
C85 H149 0.9800 . ?
C85 H150 0.9800 . ?
C86 H151 0.9800 . ?
C86 H152 0.9800 . ?
C86 H153 0.9800 . ?
C87 H154 0.9800 . ?
C87 H155 0.9800 . ?
C87 H156 0.9800 . ?
C88 C89 1.512(10) . ?
C88 C93 1.540(11) . ?
C88 C94 1.554(11) . ?
C89 C90 1.503(10) . ?
C89 H157 0.9900 . ?
C89 H158 0.9900 . ?
C90 C91 1.516(10) . ?
C90 H159 1.0000 . ?
C91 C92 1.545(10) . ?
C91 H160 0.9900 . ?
C91 H161 0.9900 . ?
C92 C95 1.521(11) . ?
C92 C96 1.539(11) . ?
C93 H162 0.9800 . ?
C93 H163 0.9800 . ?
C93 H164 0.9800 . ?
C94 H165 0.9800 . ?
C94 H166 0.9800 . ?
C94 H167 0.9800 . ?
C95 H168 0.9800 . ?
C95 H169 0.9800 . ?
C95 H170 0.9800 . ?
C96 H171 0.9800 . ?
C96 H172 0.9800 . ?
C96 H173 0.9800 . ?
C97 C98 1.510(11) . ?
C98 C99 1.578(12) . ?
C98 H174 0.9900 . ?
C98 H175 0.9900 . ?
C99 H176 0.9900 . ?
C99 H177 0.9900 . ?
C100 C101 1.489(12) . ?
C100 H178 0.9900 . ?
C100 H179 0.9900 . ?
C101 C102 1.573(12) . ?
C101 H180 0.9900 . ?
C101 H181 0.9900 . ?
C102 C103 1.532(12) . ?
C102 H182 0.9900 . ?
C102 H183 0.9900 . ?
C103 C104 1.488(12) . ?
C103 H184 0.9900 . ?
C103 H185 0.9900 . ?
C104 H186 0.9900 . ?
C104 H187 0.9900 . ?
C105 C106 1.519(10) . ?
C105 H188 0.9900 . ?
C105 H189 0.9900 . ?
C106 C107 1.535(11) . ?
C106 H190 0.9900 . ?
C106 H191 0.9900 . ?
C108 C109 1.506(11) . ?
C108 C112 1.525(11) . ?
C108 H192 1.0000 . ?
C109 C110 1.538(11) . ?
C109 H193 0.9900 . ?
C109 H194 0.9900 . ?
C110 C114 1.530(11) . ?
C110 C113 1.538(11) . ?
C111 C115 1.526(11) . ?
C111 C112 1.530(10) . ?
C111 C116 1.536(11) . ?
C112 H195 0.9900 . ?
C112 H196 0.9900 . ?
C113 H197 0.9800 . ?
C113 H198 0.9800 . ?
C113 H199 0.9800 . ?
C114 H200 0.9800 . ?
C114 H201 0.9800 . ?
C114 H202 0.9800 . ?
C115 H203 0.9800 . ?
C115 H204 0.9800 . ?
C115 H205 0.9800 . ?
C116 H206 0.9800 . ?
C116 H207 0.9800 . ?
C116 H208 0.9800 . ?
C117 C122 1.537(10) . ?
C117 C118 1.546(10) . ?
C117 C123 1.556(10) . ?
C118 C119 1.502(10) . ?
C118 H209 0.9900 . ?
C118 H210 0.9900 . ?
C119 C120 1.545(10) . ?
C119 H211 1.0000 . ?
C120 C121 1.544(10) . ?
C120 H212 0.9900 . ?
C120 H213 0.9900 . ?
C121 C125 1.533(10) . ?
C121 C124 1.556(10) . ?
C122 H214 0.9800 . ?
C122 H215 0.9800 . ?
C122 H216 0.9800 . ?
C123 H217 0.9800 . ?
C123 H218 0.9800 . ?
C123 H219 0.9800 . ?
C124 H220 0.9800 . ?
C124 H221 0.9800 . ?
C124 H222 0.9800 . ?
C125 H223 0.9800 . ?
C125 H224 0.9800 . ?
C125 H225 0.9800 . ?
C126 C127 1.542(11) . ?
C127 C128 1.492(14) . ?
C127 H226 0.9900 . ?
C127 H227 0.9900 . ?
C128 H228 0.9900 . ?
C128 H229 0.9900 . ?
C129 C130 1.516(4) . ?
C129 H230 0.9900 . ?
C129 H231 0.9900 . ?
C130 C131 1.517(4) . ?
C130 H232 0.9900 . ?
C130 H233 0.9900 . ?
C131 C132 1.505(4) . ?
C131 H234 0.9900 . ?
C131 H235 0.9900 . ?
C132 C133 1.523(4) . ?
C132 H236 0.9900 . ?
C132 H237 0.9900 . ?
C133 H238 0.9900 . ?
C133 H239 0.9900 . ?
C134 C135 1.517(11) . ?
C134 H240 0.9900 . ?
C134 H241 0.9900 . ?
C135 C136 1.504(11) . ?
C135 H242 0.9900 . ?
C135 H243 0.9900 . ?
C137 C138 1.486(10) . ?
C137 C141 1.540(11) . ?
C137 H244 1.0000 . ?
C138 C139 1.551(10) . ?
C138 H245 0.9900 . ?
C138 H246 0.9900 . ?
C139 C143 1.535(10) . ?
C139 C142 1.536(11) . ?
C140 C141 1.518(10) . ?
C140 C145 1.550(10) . ?
C140 C144 1.565(11) . ?
C141 H247 0.9900 . ?
C141 H248 0.9900 . ?
C142 H249 0.9800 . ?
C142 H250 0.9800 . ?
C142 H251 0.9800 . ?
C143 H252 0.9800 . ?
C143 H253 0.9800 . ?
C143 H254 0.9800 . ?
C144 H255 0.9800 . ?
C144 H256 0.9800 . ?
C144 H257 0.9800 . ?
C145 H258 0.9800 . ?
C145 H259 0.9800 . ?
C145 H260 0.9800 . ?
C146 C147 1.527(11) . ?
C146 C151 1.536(11) . ?
C146 C152 1.555(12) . ?
C147 C148 1.470(11) . ?
C147 H261 0.9900 . ?
C147 H262 0.9900 . ?
C148 C149 1.533(11) . ?
C148 H263 1.0000 . ?
C149 C150 1.529(11) . ?
C149 H264 0.9900 . ?
C149 H265 0.9900 . ?
C150 C154 1.528(12) . ?
C150 C153 1.540(12) . ?
C151 H266 0.9800 . ?
C151 H267 0.9800 . ?
C151 H268 0.9800 . ?
C152 H269 0.9800 . ?
C152 H270 0.9800 . ?
C152 H271 0.9800 . ?
C153 H272 0.9800 . ?
C153 H273 0.9800 . ?
C153 H274 0.9800 . ?
C154 H275 0.9800 . ?
C154 H276 0.9800 . ?
C154 H277 0.9800 . ?
C155 C156 1.514(12) . ?
C156 C157 1.521(11) . ?
C156 H278 0.9900 . ?
C156 H279 0.9900 . ?
C157 H280 0.9900 . ?
C157 H281 0.9900 . ?
C158 C159 1.483(12) . ?
C158 H282 0.9900 . ?
C158 H283 0.9900 . ?
C159 C160 1.552(11) . ?
C159 H284 0.9900 . ?
C159 H285 0.9900 . ?
C160 C161 1.533(11) . ?
C160 H286 0.9900 . ?
C160 H287 0.9900 . ?
C161 C162 1.489(12) . ?
C161 H288 0.9900 . ?
C161 H289 0.9900 . ?
C162 H290 0.9900 . ?
C162 H291 0.9900 . ?
C163 C164 1.547(18) . ?
C163 H292 0.9900 . ?
C163 H293 0.9900 . ?
C164 C165 1.523(14) . ?
C164 H294 0.9900 . ?
C164 H295 0.9900 . ?
C166 C167 1.521(10) . ?
C166 C170 1.523(10) . ?
C166 H296 1.0000 . ?
C167 C168 1.527(12) . ?
C167 H297 0.9900 . ?
C167 H298 0.9900 . ?
C168 C171 1.524(11) . ?
C168 C172 1.546(10) . ?
C169 C170 1.529(10) . ?
C169 C173 1.531(11) . ?
C169 C174 1.550(11) . ?
C170 H299 0.9900 . ?
C170 H300 0.9900 . ?
C171 H301 0.9800 . ?
C171 H302 0.9800 . ?
C171 H303 0.9800 . ?
C172 H304 0.9800 . ?
C172 H305 0.9800 . ?
C172 H306 0.9800 . ?
C173 H307 0.9800 . ?
C173 H308 0.9800 . ?
C173 H309 0.9800 . ?
C174 H310 0.9800 . ?
C174 H311 0.9800 . ?
C174 H312 0.9800 . ?
C175 C176 1.531(11) . ?
C175 C181 1.538(10) . ?
C175 C180 1.561(10) . ?
C176 C177 1.502(10) . ?
C176 H313 0.9900 . ?
C176 H314 0.9900 . ?
C177 C178 1.508(11) . ?
C177 H315 1.0000 . ?
C178 C179 1.539(10) . ?
C178 H316 0.9900 . ?
C178 H317 0.9900 . ?
C179 C182 1.555(11) . ?
C179 C183 1.564(10) . ?
C180 H318 0.9800 . ?
C180 H319 0.9800 . ?
C180 H320 0.9800 . ?
C181 H321 0.9800 . ?
C181 H322 0.9800 . ?
C181 H323 0.9800 . ?
C182 H324 0.9800 . ?
C182 H325 0.9800 . ?
C182 H326 0.9800 . ?
C183 H327 0.9800 . ?
C183 H328 0.9800 . ?
C183 H329 0.9800 . ?
C184 C185 1.537(13) . ?
C185 C186 1.512(12) . ?
C185 H330 0.9900 . ?
C185 H331 0.9900 . ?
C186 H332 0.9900 . ?
C186 H333 0.9900 . ?
C187 C188 1.545(10) . ?
C187 H334 0.9900 . ?
C187 H335 0.9900 . ?
C188 C189 1.544(10) . ?
C188 H336 0.9900 . ?
C188 H337 0.9900 . ?
C189 C190 1.534(11) . ?
C189 H338 0.9900 . ?
C189 H339 0.9900 . ?
C190 C191 1.521(10) . ?
C190 H340 0.9900 . ?
C190 H341 0.9900 . ?
C191 H342 0.9900 . ?
C191 H343 0.9900 . ?
C192 C193 1.532(11) . ?
C192 H344 0.9900 . ?
C192 H345 0.9900 . ?
C193 C194 1.513(10) . ?
C193 H346 0.9900 . ?
C193 H347 0.9900 . ?
C195 C199 1.505(11) . ?
C195 C196 1.539(10) . ?
C195 H348 1.0000 . ?
C196 C197 1.550(10) . ?
C196 H349 0.9900 . ?
C196 H350 0.9900 . ?
C197 C201 1.524(11) . ?
C197 C200 1.535(11) . ?
C198 C199 1.529(10) . ?
C198 C202 1.538(12) . ?
C198 C203 1.547(11) . ?
C199 H351 0.9900 . ?
C199 H352 0.9900 . ?
C200 H353 0.9800 . ?
C200 H354 0.9800 . ?
C200 H355 0.9800 . ?
C201 H356 0.9800 . ?
C201 H357 0.9800 . ?
C201 H358 0.9800 . ?
C202 H359 0.9800 . ?
C202 H360 0.9800 . ?
C202 H361 0.9800 . ?
C203 H362 0.9800 . ?
C203 H363 0.9800 . ?
C203 H364 0.9800 . ?
C204 C209 1.539(12) . ?
C204 C205 1.543(12) . ?
C204 C210 1.573(13) . ?
C205 C206 1.492(11) . ?
C205 H365 0.9900 . ?
C205 H366 0.9900 . ?
C206 C207 1.523(11) . ?
C206 H367 1.0000 . ?
C207 C208 1.553(11) . ?
C207 H368 0.9900 . ?
C207 H369 0.9900 . ?
C208 C212 1.536(12) . ?
C208 C211 1.570(12) . ?
C209 H370 0.9800 . ?
C209 H371 0.9800 . ?
C209 H372 0.9800 . ?
C210 H373 0.9800 . ?
C210 H374 0.9800 . ?
C210 H375 0.9800 . ?
C211 H376 0.9800 . ?
C211 H377 0.9800 . ?
C211 H378 0.9800 . ?
C212 H379 0.9800 . ?
C212 H380 0.9800 . ?
C212 H381 0.9800 . ?
C213 C214 1.518(12) . ?
C214 C215 1.545(13) . ?
C214 H382 0.9900 . ?
C214 H383 0.9900 . ?
C215 H384 0.9900 . ?
C215 H385 0.9900 . ?
C216 C217 1.523(11) . ?
C216 H386 0.9900 . ?
C216 H387 0.9900 . ?
C217 C218 1.544(12) . ?
C217 H388 0.9900 . ?
C217 H389 0.9900 . ?
C218 C219 1.501(12) . ?
C218 H390 0.9900 . ?
C218 H391 0.9900 . ?
C219 C220 1.518(13) . ?
C219 H392 0.9900 . ?
C219 H393 0.9900 . ?
C220 H394 0.9900 . ?
C220 H395 0.9900 . ?
C221 C222 1.550(12) . ?
C221 H396 0.9900 . ?
C221 H397 0.9900 . ?
C222 C223 1.504(12) . ?
C222 H398 0.9900 . ?
C222 H399 0.9900 . ?
C224 C225 1.526(11) . ?
C224 C228 1.531(10) . ?
C224 H400 1.0000 . ?
C225 C226 1.546(10) . ?
C225 H401 0.9900 . ?
C225 H402 0.9900 . ?
C226 C229 1.512(12) . ?
C226 C230 1.568(11) . ?
C227 C231 1.512(11) . ?
C227 C232 1.536(10) . ?
C227 C228 1.541(11) . ?
C228 H403 0.9900 . ?
C228 H404 0.9900 . ?
C229 H405 0.9800 . ?
C229 H406 0.9800 . ?
C229 H407 0.9800 . ?
C230 H408 0.9800 . ?
C230 H409 0.9800 . ?
C230 H410 0.9800 . ?
C231 H411 0.9800 . ?
C231 H412 0.9800 . ?
C231 H413 0.9800 . ?
C232 H414 0.9800 . ?
C232 H415 0.9800 . ?
C232 H416 0.9800 . ?
C233 C234 1.494(11) . ?
C233 C238 1.536(11) . ?
C233 C239 1.560(11) . ?
C234 C235 1.518(10) . ?
C234 H417 0.9900 . ?
C234 H418 0.9900 . ?
C235 C236 1.519(11) . ?
C235 H419 1.0000 . ?
C236 C237 1.538(12) . ?
C236 H420 0.9900 . ?
C236 H421 0.9900 . ?
C237 C240 1.521(12) . ?
C237 C241 1.542(11) . ?
C238 H422 0.9800 . ?
C238 H423 0.9800 . ?
C238 H424 0.9800 . ?
C239 H425 0.9800 . ?
C239 H426 0.9800 . ?
C239 H427 0.9800 . ?
C240 H428 0.9800 . ?
C240 H429 0.9800 . ?
C240 H430 0.9800 . ?
C241 H431 0.9800 . ?
C241 H432 0.9800 . ?
C241 H433 0.9800 . ?
C242 C243 1.496(14) . ?
C243 C244 1.478(15) . ?
C243 H434 0.9900 . ?
C243 H435 0.9900 . ?
C244 H436 0.9900 . ?
C244 H437 0.9900 . ?
C245 C246 1.519(12) . ?
C245 H438 0.9900 . ?
C245 H439 0.9900 . ?
C246 C247 1.515(14) . ?
C246 H440 0.9900 . ?
C246 H441 0.9900 . ?
C247 C248 1.539(3) . ?
C247 H442 0.9900 . ?
C247 H443 0.9900 . ?
C248 C262 1.532(3) . ?
C248 C249 1.535(3) . ?
C248 H444 0.9900 . ?
C248 H445 0.9900 . ?
C248 H469 0.9900 . ?
C248 H470 0.9900 . ?
C249 H446 0.9900 . ?
C249 H447 0.9900 . ?
C262 H471 0.9900 . ?
C262 H472 0.9900 . ?
C250 C251 1.535(3) . ?
C250 H448 0.9900 . ?
C250 H449 0.9900 . ?
C263 C251 1.536(3) . ?
C263 H473 0.9900 . ?
C263 H474 0.9900 . ?
C251 C252 1.427(11) . ?
C251 H450 0.9900 . ?
C251 H451 0.9900 . ?
C251 H475 0.9900 . ?
C251 H476 0.9900 . ?
C253 C257 1.485(11) . ?
C253 C254 1.535(11) . ?
C253 H452 1.0000 . ?
C254 C255 1.567(11) . ?
C254 H453 0.9900 . ?
C254 H454 0.9900 . ?
C255 C258 1.531(11) . ?
C255 C259 1.534(12) . ?
C256 C257 1.523(10) . ?
C256 C260 1.527(12) . ?
C256 C261 1.568(12) . ?
C257 H455 0.9900 . ?
C257 H456 0.9900 . ?
C258 H457 0.9800 . ?
C258 H458 0.9800 . ?
C258 H459 0.9800 . ?
C259 H460 0.9800 . ?
C259 H461 0.9800 . ?
C259 H462 0.9800 . ?
C260 H463 0.9800 . ?
C260 H464 0.9800 . ?
C260 H465 0.9800 . ?
C261 H466 0.9800 . ?
C261 H467 0.9800 . ?
C261 H468 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
N1 S1 S4 110.3(3) . . ?
C12 S2 C13 104.2(4) . . ?
C18 S3 C17 104.7(4) . . ?
N2 S4 S1 108.5(3) . . ?
N3 S5 S8 109.8(2) . . ?
C41 S6 C42 101.2(4) . . ?
C47 S7 C46 104.4(4) . . ?
N4 S8 S5 108.2(3) . . ?
N5 S9 S12 109.2(3) . . ?
C71 S10 C70 105.1(3) . . ?
C75 S11 C76 102.4(4) . . ?
N6 S12 S9 110.1(2) . . ?
N7 S13 S16 108.2(2) . . ?
C100 S14 C99 98.2(4) . . ?
C105 S15 C104 97.8(4) . . ?
N8 S16 S13 109.0(3) . . ?
N9 S17 S20 108.5(2) . . ?
C129 S18 C128 102.5(5) . . ?
C133 S19 C134 101.6(3) . . ?
N10 S20 S17 108.5(2) . . ?
N11 S21 S24 108.5(2) . . ?
C157 S22 C158 102.5(4) . . ?
C163 S23 C162 105.0(5) . . ?
N12 S24 S21 110.1(2) . . ?
N13 S25 S28 109.5(2) . . ?
C186 S26 C187 103.5(4) . . ?
C191 S27 C192 101.6(4) . . ?
N14 S28 S25 108.8(2) . . ?
N15 S29 S32 108.6(3) . . ?
C215 S30 C216 102.5(4) . . ?
C220 S31 C221 103.5(4) . . ?
N16 S32 S29 109.4(3) . . ?
N17 S33 S36 109.6(2) . . ?
C245 S34 C244 102.3(4) . . ?
C262 S35 C263 104.6(4) . . ?
C250 S35 C249 104.9(3) . . ?
N18 S36 S33 106.9(3) . . ?
C10 O1 C3 116.7(6) . . ?
C20 O4 C21 116.8(7) . . ?
C39 O5 C32 116.8(6) . . ?
C49 O8 C50 117.5(6) . . ?
C68 O9 C61 118.2(5) . . ?
C78 O12 C79 116.3(6) . . ?
C97 O13 C90 116.1(6) . . ?
C107 O16 C108 114.6(6) . . ?
C126 O17 C119 115.6(6) . . ?
C136 O20 C137 118.2(6) . . ?
C155 O21 C148 118.2(6) . . ?
C165 O24 C166 115.3(7) . . ?
C184 O25 C177 118.4(6) . . ?
C194 O28 C195 116.9(6) . . ?
C213 O29 C206 117.1(7) . . ?
C223 O32 C224 119.0(6) . . ?
C242 O33 C235 116.2(7) . . ?
C252 O36 C253 116.3(6) . . ?
C1 N1 C5 119.7(6) . . ?
C1 N1 S1 112.1(5) . . ?
C5 N1 S1 114.4(5) . . ?
C24 N2 C23 119.5(6) . . ?
C24 N2 S4 117.0(5) . . ?
C23 N2 S4 114.7(5) . . ?
C30 N3 C34 120.7(6) . . ?
C30 N3 S5 114.5(5) . . ?
C34 N3 S5 112.9(5) . . ?
C52 N4 C53 120.6(6) . . ?
C52 N4 S8 116.3(5) . . ?
C53 N4 S8 113.7(5) . . ?
C63 N5 C59 119.7(6) . . ?
C63 N5 S9 115.1(5) . . ?
C59 N5 S9 117.6(5) . . ?
C82 N6 C81 119.6(6) . . ?
C82 N6 S12 113.0(5) . . ?
C81 N6 S12 115.9(5) . . ?
C88 N7 C92 118.5(6) . . ?
C88 N7 S13 112.9(5) . . ?
C92 N7 S13 115.8(5) . . ?
C110 N8 C111 119.7(6) . . ?
C110 N8 S16 114.6(5) . . ?
C111 N8 S16 114.9(5) . . ?
C117 N9 C121 119.9(5) . . ?
C117 N9 S17 114.7(4) . . ?
C121 N9 S17 112.6(4) . . ?
C139 N10 C140 119.6(6) . . ?
C139 N10 S20 115.5(4) . . ?
C140 N10 S20 113.4(5) . . ?
C146 N11 C150 119.8(6) . . ?
C146 N11 S21 118.1(5) . . ?
C150 N11 S21 114.2(5) . . ?
C169 N12 C168 119.7(6) . . ?
C169 N12 S24 112.8(5) . . ?
C168 N12 S24 115.7(5) . . ?
C175 N13 C179 118.6(6) . . ?
C175 N13 S25 115.5(5) . . ?
C179 N13 S25 113.8(5) . . ?
C198 N14 C197 120.6(6) . . ?
C198 N14 S28 113.7(5) . . ?
C197 N14 S28 116.8(5) . . ?
C208 N15 C204 118.2(6) . . ?
C208 N15 S29 114.7(5) . . ?
C204 N15 S29 117.4(5) . . ?
C227 N16 C226 120.9(6) . . ?
C227 N16 S32 112.9(5) . . ?
C226 N16 S32 114.4(5) . . ?
C237 N17 C233 120.0(6) . . ?
C237 N17 S33 116.6(5) . . ?
C233 N17 S33 114.3(5) . . ?
C255 N18 C256 118.2(6) . . ?
C255 N18 S36 116.0(5) . . ?
C256 N18 S36 111.1(5) . . ?
N1 C1 C6 108.5(6) . . ?
N1 C1 C7 114.1(8) . . ?
C6 C1 C7 108.5(7) . . ?
N1 C1 C2 107.9(6) . . ?
C6 C1 C2 106.8(7) . . ?
C7 C1 C2 110.8(7) . . ?
C3 C2 C1 112.8(7) . . ?
C3 C2 H1 109.0 . . ?
C1 C2 H1 109.0 . . ?
C3 C2 H2 109.0 . . ?
C1 C2 H2 109.0 . . ?
H1 C2 H2 107.8 . . ?
O1 C3 C4 107.0(6) . . ?
O1 C3 C2 113.7(6) . . ?
C4 C3 C2 107.9(6) . . ?
O1 C3 H3 109.4 . . ?
C4 C3 H3 109.4 . . ?
C2 C3 H3 109.4 . . ?
C3 C4 C5 113.8(6) . . ?
C3 C4 H4 108.8 . . ?
C5 C4 H4 108.8 . . ?
C3 C4 H5 108.8 . . ?
C5 C4 H5 108.8 . . ?
H4 C4 H5 107.7 . . ?
N1 C5 C8 108.2(6) . . ?
N1 C5 C4 108.6(6) . . ?
C8 C5 C4 107.3(7) . . ?
N1 C5 C9 114.6(7) . . ?
C8 C5 C9 107.2(8) . . ?
C4 C5 C9 110.6(6) . . ?
C1 C6 H6 109.5 . . ?
C1 C6 H7 109.5 . . ?
H6 C6 H7 109.5 . . ?
C1 C6 H8 109.5 . . ?
H6 C6 H8 109.5 . . ?
H7 C6 H8 109.5 . . ?
C1 C7 H9 109.5 . . ?
C1 C7 H10 109.5 . . ?
H9 C7 H10 109.5 . . ?
C1 C7 H11 109.5 . . ?
H9 C7 H11 109.5 . . ?
H10 C7 H11 109.5 . . ?
C5 C8 H12 109.5 . . ?
C5 C8 H13 109.5 . . ?
H12 C8 H13 109.5 . . ?
C5 C8 H14 109.5 . . ?
H12 C8 H14 109.5 . . ?
H13 C8 H14 109.5 . . ?
C5 C9 H15 109.5 . . ?
C5 C9 H16 109.5 . . ?
H15 C9 H16 109.5 . . ?
C5 C9 H17 109.5 . . ?
H15 C9 H17 109.5 . . ?
H16 C9 H17 109.5 . . ?
O2 C10 O1 124.2(8) . . ?
O2 C10 C11 123.7(8) . . ?
O1 C10 C11 112.1(8) . . ?
C10 C11 C12 112.8(7) . . ?
C10 C11 H18 109.0 . . ?
C12 C11 H18 109.0 . . ?
C10 C11 H19 109.0 . . ?
C12 C11 H19 109.0 . . ?
H18 C11 H19 107.8 . . ?
C11 C12 S2 114.8(6) . . ?
C11 C12 H20 108.6 . . ?
S2 C12 H20 108.6 . . ?
C11 C12 H21 108.6 . . ?
S2 C12 H21 108.6 . . ?
H20 C12 H21 107.6 . . ?
C14 C13 S2 109.3(6) . . ?
C14 C13 H22 109.8 . . ?
S2 C13 H22 109.8 . . ?
C14 C13 H23 109.8 . . ?
S2 C13 H23 109.8 . . ?
H22 C13 H23 108.3 . . ?
C13 C14 C15 117.0(7) . . ?
C13 C14 H24 108.0 . . ?
C15 C14 H24 108.0 . . ?
C13 C14 H25 108.0 . . ?
C15 C14 H25 108.0 . . ?
H24 C14 H25 107.3 . . ?
C16 C15 C14 115.4(7) . . ?
C16 C15 H26 108.4 . . ?
C14 C15 H26 108.4 . . ?
C16 C15 H27 108.4 . . ?
C14 C15 H27 108.4 . . ?
H26 C15 H27 107.5 . . ?
C17 C16 C15 115.3(7) . . ?
C17 C16 H28 108.5 . . ?
C15 C16 H28 108.5 . . ?
C17 C16 H29 108.5 . . ?
C15 C16 H29 108.5 . . ?
H28 C16 H29 107.5 . . ?
C16 C17 S3 106.9(6) . . ?
C16 C17 H30 110.3 . . ?
S3 C17 H30 110.3 . . ?
C16 C17 H31 110.3 . . ?
S3 C17 H31 110.3 . . ?
H30 C17 H31 108.6 . . ?
C19 C18 S3 115.0(6) . . ?
C19 C18 H32 108.5 . . ?
S3 C18 H32 108.5 . . ?
C19 C18 H33 108.5 . . ?
S3 C18 H33 108.5 . . ?
H32 C18 H33 107.5 . . ?
C18 C19 C20 111.9(7) . . ?
C18 C19 H34 109.2 . . ?
C20 C19 H34 109.2 . . ?
C18 C19 H35 109.2 . . ?
C20 C19 H35 109.2 . . ?
H34 C19 H35 107.9 . . ?
O3 C20 O4 124.8(7) . . ?
O3 C20 C19 126.1(8) . . ?
O4 C20 C19 109.1(8) . . ?
O4 C21 C22 108.6(7) . . ?
O4 C21 C25 103.0(7) . . ?
C22 C21 C25 109.6(7) . . ?
O4 C21 H36 111.8 . . ?
C22 C21 H36 111.8 . . ?
C25 C21 H36 111.8 . . ?
C21 C22 C23 113.7(6) . . ?
C21 C22 H37 108.8 . . ?
C23 C22 H37 108.8 . . ?
C21 C22 H38 108.8 . . ?
C23 C22 H38 108.8 . . ?
H37 C22 H38 107.7 . . ?
N2 C23 C26 110.1(6) . . ?
N2 C23 C22 108.8(6) . . ?
C26 C23 C22 108.2(7) . . ?
N2 C23 C27 112.6(6) . . ?
C26 C23 C27 107.0(6) . . ?
C22 C23 C27 110.0(6) . . ?
N2 C24 C25 108.1(7) . . ?
N2 C24 C29 116.4(7) . . ?
C25 C24 C29 110.4(7) . . ?
N2 C24 C28 109.2(6) . . ?
C25 C24 C28 106.5(7) . . ?
C29 C24 C28 105.8(7) . . ?
C24 C25 C21 112.8(7) . . ?
C24 C25 H39 109.0 . . ?
C21 C25 H39 109.0 . . ?
C24 C25 H40 109.0 . . ?
C21 C25 H40 109.0 . . ?
H39 C25 H40 107.8 . . ?
C23 C26 H41 109.5 . . ?
C23 C26 H42 109.5 . . ?
H41 C26 H42 109.5 . . ?
C23 C26 H43 109.5 . . ?
H41 C26 H43 109.5 . . ?
H42 C26 H43 109.5 . . ?
C23 C27 H44 109.5 . . ?
C23 C27 H45 109.5 . . ?
H44 C27 H45 109.5 . . ?
C23 C27 H46 109.5 . . ?
H44 C27 H46 109.5 . . ?
H45 C27 H46 109.5 . . ?
C24 C28 H47 109.5 . . ?
C24 C28 H48 109.5 . . ?
H47 C28 H48 109.5 . . ?
C24 C28 H49 109.5 . . ?
H47 C28 H49 109.5 . . ?
H48 C28 H49 109.5 . . ?
C24 C29 H50 109.5 . . ?
C24 C29 H51 109.5 . . ?
H50 C29 H51 109.5 . . ?
C24 C29 H52 109.5 . . ?
H50 C29 H52 109.5 . . ?
H51 C29 H52 109.5 . . ?
N3 C30 C35 109.3(6) . . ?
N3 C30 C31 108.0(6) . . ?
C35 C30 C31 107.3(7) . . ?
N3 C30 C36 113.5(7) . . ?
C35 C30 C36 107.6(7) . . ?
C31 C30 C36 110.9(7) . . ?
C32 C31 C30 114.9(6) . . ?
C32 C31 H53 108.5 . . ?
C30 C31 H53 108.5 . . ?
C32 C31 H54 108.5 . . ?
C30 C31 H54 108.5 . . ?
H53 C31 H54 107.5 . . ?
O5 C32 C31 105.9(6) . . ?
O5 C32 C33 112.2(7) . . ?
C31 C32 C33 108.0(6) . . ?
O5 C32 H55 110.2 . . ?
C31 C32 H55 110.2 . . ?
C33 C32 H55 110.2 . . ?
C34 C33 C32 112.6(7) . . ?
C34 C33 H56 109.1 . . ?
C32 C33 H56 109.1 . . ?
C34 C33 H57 109.1 . . ?
C32 C33 H57 109.1 . . ?
H56 C33 H57 107.8 . . ?
C33 C34 N3 108.3(6) . . ?
C33 C34 C38 112.0(7) . . ?
N3 C34 C38 112.6(7) . . ?
C33 C34 C37 106.8(7) . . ?
N3 C34 C37 109.1(7) . . ?
C38 C34 C37 108.0(7) . . ?
C30 C35 H58 109.5 . . ?
C30 C35 H59 109.5 . . ?
H58 C35 H59 109.5 . . ?
C30 C35 H60 109.5 . . ?
H58 C35 H60 109.5 . . ?
H59 C35 H60 109.5 . . ?
C30 C36 H61 109.5 . . ?
C30 C36 H62 109.5 . . ?
H61 C36 H62 109.5 . . ?
C30 C36 H63 109.5 . . ?
H61 C36 H63 109.5 . . ?
H62 C36 H63 109.5 . . ?
C34 C37 H64 109.5 . . ?
C34 C37 H65 109.5 . . ?
H64 C37 H65 109.5 . . ?
C34 C37 H66 109.5 . . ?
H64 C37 H66 109.5 . . ?
H65 C37 H66 109.5 . . ?
C34 C38 H67 109.5 . . ?
C34 C38 H68 109.5 . . ?
H67 C38 H68 109.5 . . ?
C34 C38 H69 109.5 . . ?
H67 C38 H69 109.5 . . ?
H68 C38 H69 109.5 . . ?
O6 C39 O5 124.5(8) . . ?
O6 C39 C40 123.5(7) . . ?
O5 C39 C40 112.0(7) . . ?
C39 C40 C41 112.5(7) . . ?
C39 C40 H70 109.1 . . ?
C41 C40 H70 109.1 . . ?
C39 C40 H71 109.1 . . ?
C41 C40 H71 109.1 . . ?
H70 C40 H71 107.8 . . ?
C40 C41 S6 115.8(5) . . ?
C40 C41 H72 108.3 . . ?
S6 C41 H72 108.3 . . ?
C40 C41 H73 108.3 . . ?
S6 C41 H73 108.3 . . ?
H72 C41 H73 107.4 . . ?
C43 C42 S6 107.6(6) . . ?
C43 C42 H74 110.2 . . ?
S6 C42 H74 110.2 . . ?
C43 C42 H75 110.2 . . ?
S6 C42 H75 110.2 . . ?
H74 C42 H75 108.5 . . ?
C42 C43 C44 115.8(7) . . ?
C42 C43 H76 108.3 . . ?
C44 C43 H76 108.3 . . ?
C42 C43 H77 108.3 . . ?
C44 C43 H77 108.3 . . ?
H76 C43 H77 107.4 . . ?
C45 C44 C43 115.5(7) . . ?
C45 C44 H78 108.4 . . ?
C43 C44 H78 108.4 . . ?
C45 C44 H79 108.4 . . ?
C43 C44 H79 108.4 . . ?
H78 C44 H79 107.5 . . ?
C44 C45 C46 115.1(7) . . ?
C44 C45 H80 108.5 . . ?
C46 C45 H80 108.5 . . ?
C44 C45 H81 108.5 . . ?
C46 C45 H81 108.5 . . ?
H80 C45 H81 107.5 . . ?
C45 C46 S7 105.7(5) . . ?
C45 C46 H82 110.6 . . ?
S7 C46 H82 110.6 . . ?
C45 C46 H83 110.6 . . ?
S7 C46 H83 110.6 . . ?
H82 C46 H83 108.7 . . ?
C48 C47 S7 114.7(5) . . ?
C48 C47 H84 108.6 . . ?
S7 C47 H84 108.6 . . ?
C48 C47 H85 108.6 . . ?
S7 C47 H85 108.6 . . ?
H84 C47 H85 107.6 . . ?
C47 C48 C49 113.2(7) . . ?
C47 C48 H86 108.9 . . ?
C49 C48 H86 108.9 . . ?
C47 C48 H87 108.9 . . ?
C49 C48 H87 108.9 . . ?
H86 C48 H87 107.8 . . ?
O7 C49 O8 125.7(7) . . ?
O7 C49 C48 125.1(7) . . ?
O8 C49 C48 109.2(7) . . ?
O8 C50 C54 108.0(6) . . ?
O8 C50 C51 105.5(6) . . ?
C54 C50 C51 109.0(6) . . ?
O8 C50 H88 111.4 . . ?
C54 C50 H88 111.4 . . ?
C51 C50 H88 111.4 . . ?
C52 C51 C50 114.7(7) . . ?
C52 C51 H89 108.6 . . ?
C50 C51 H89 108.6 . . ?
C52 C51 H90 108.6 . . ?
C50 C51 H90 108.6 . . ?
H89 C51 H90 107.6 . . ?
C56 C52 C51 112.5(7) . . ?
C56 C52 N4 115.4(7) . . ?
C51 C52 N4 106.5(6) . . ?
C56 C52 C55 107.0(7) . . ?
C51 C52 C55 107.3(7) . . ?
N4 C52 C55 107.8(6) . . ?
C57 C53 N4 110.8(6) . . ?
C57 C53 C54 109.5(7) . . ?
N4 C53 C54 107.3(6) . . ?
C57 C53 C58 108.6(7) . . ?
N4 C53 C58 112.0(7) . . ?
C54 C53 C58 108.6(6) . . ?
C50 C54 C53 115.1(6) . . ?
C50 C54 H91 108.5 . . ?
C53 C54 H91 108.5 . . ?
C50 C54 H92 108.5 . . ?
C53 C54 H92 108.5 . . ?
H91 C54 H92 107.5 . . ?
C52 C55 H93 109.5 . . ?
C52 C55 H94 109.5 . . ?
H93 C55 H94 109.5 . . ?
C52 C55 H95 109.5 . . ?
H93 C55 H95 109.5 . . ?
H94 C55 H95 109.5 . . ?
C52 C56 H96 109.5 . . ?
C52 C56 H97 109.5 . . ?
H96 C56 H97 109.5 . . ?
C52 C56 H98 109.5 . . ?
H96 C56 H98 109.5 . . ?
H97 C56 H98 109.5 . . ?
C53 C57 H99 109.5 . . ?
C53 C57 H100 109.5 . . ?
H99 C57 H100 109.5 . . ?
C53 C57 H101 109.5 . . ?
H99 C57 H101 109.5 . . ?
H100 C57 H101 109.5 . . ?
C53 C58 H102 109.5 . . ?
C53 C58 H103 109.5 . . ?
H102 C58 H103 109.5 . . ?
C53 C58 H104 109.5 . . ?
H102 C58 H104 109.5 . . ?
H103 C58 H104 109.5 . . ?
C64 C59 N5 109.8(6) . . ?
C64 C59 C60 107.9(7) . . ?
N5 C59 C60 108.0(6) . . ?
C64 C59 C65 108.5(6) . . ?
N5 C59 C65 111.5(7) . . ?
C60 C59 C65 111.1(7) . . ?
C61 C60 C59 114.6(7) . . ?
C61 C60 H105 108.6 . . ?
C59 C60 H105 108.6 . . ?
C61 C60 H106 108.6 . . ?
C59 C60 H106 108.6 . . ?
H105 C60 H106 107.6 . . ?
O9 C61 C60 106.1(6) . . ?
O9 C61 C62 108.1(6) . . ?
C60 C61 C62 110.2(6) . . ?
O9 C61 H107 110.8 . . ?
C60 C61 H107 110.8 . . ?
C62 C61 H107 110.8 . . ?
C61 C62 C63 114.2(6) . . ?
C61 C62 H108 108.7 . . ?
C63 C62 H108 108.7 . . ?
C61 C62 H109 108.7 . . ?
C63 C62 H109 108.7 . . ?
H108 C62 H109 107.6 . . ?
N5 C63 C67 114.3(6) . . ?
N5 C63 C62 107.8(6) . . ?
C67 C63 C62 111.4(6) . . ?
N5 C63 C66 108.6(6) . . ?
C67 C63 C66 107.6(6) . . ?
C62 C63 C66 106.8(6) . . ?
C59 C64 H110 109.5 . . ?
C59 C64 H111 109.5 . . ?
H110 C64 H111 109.5 . . ?
C59 C64 H112 109.5 . . ?
H110 C64 H112 109.5 . . ?
H111 C64 H112 109.5 . . ?
C59 C65 H113 109.5 . . ?
C59 C65 H114 109.5 . . ?
H113 C65 H114 109.5 . . ?
C59 C65 H115 109.5 . . ?
H113 C65 H115 109.5 . . ?
H114 C65 H115 109.5 . . ?
C63 C66 H116 109.5 . . ?
C63 C66 H117 109.5 . . ?
H116 C66 H117 109.5 . . ?
C63 C66 H118 109.5 . . ?
H116 C66 H118 109.5 . . ?
H117 C66 H118 109.5 . . ?
C63 C67 H119 109.5 . . ?
C63 C67 H120 109.5 . . ?
H119 C67 H120 109.5 . . ?
C63 C67 H121 109.5 . . ?
H119 C67 H121 109.5 . . ?
H120 C67 H121 109.5 . . ?
O10 C68 O9 123.5(6) . . ?
O10 C68 C69 127.2(6) . . ?
O9 C68 C69 109.3(6) . . ?
C68 C69 C70 113.2(6) . . ?
C68 C69 H122 108.9 . . ?
C70 C69 H122 108.9 . . ?
C68 C69 H123 108.9 . . ?
C70 C69 H123 108.9 . . ?
H122 C69 H123 107.7 . . ?
C69 C70 S10 115.1(5) . . ?
C69 C70 H124 108.5 . . ?
S10 C70 H124 108.5 . . ?
C69 C70 H125 108.5 . . ?
S10 C70 H125 108.5 . . ?
H124 C70 H125 107.5 . . ?
C72 C71 S10 107.6(5) . . ?
C72 C71 H126 110.2 . . ?
S10 C71 H126 110.2 . . ?
C72 C71 H127 110.2 . . ?
S10 C71 H127 110.2 . . ?
H126 C71 H127 108.5 . . ?
C71 C72 C73 112.6(6) . . ?
C71 C72 H128 109.1 . . ?
C73 C72 H128 109.1 . . ?
C71 C72 H129 109.1 . . ?
C73 C72 H129 109.1 . . ?
H128 C72 H129 107.8 . . ?
C74 C73 C72 109.9(6) . . ?
C74 C73 H130 109.7 . . ?
C72 C73 H130 109.7 . . ?
C74 C73 H131 109.7 . . ?
C72 C73 H131 109.7 . . ?
H130 C73 H131 108.2 . . ?
C73 C74 C75 113.7(6) . . ?
C73 C74 H132 108.8 . . ?
C75 C74 H132 108.8 . . ?
C73 C74 H133 108.8 . . ?
C75 C74 H133 108.8 . . ?
H132 C74 H133 107.7 . . ?
C74 C75 S11 109.5(6) . . ?
C74 C75 H134 109.8 . . ?
S11 C75 H134 109.8 . . ?
C74 C75 H135 109.8 . . ?
S11 C75 H135 109.8 . . ?
H134 C75 H135 108.2 . . ?
C77 C76 S11 112.9(5) . . ?
C77 C76 H136 109.0 . . ?
S11 C76 H136 109.0 . . ?
C77 C76 H137 109.0 . . ?
S11 C76 H137 109.0 . . ?
H136 C76 H137 107.8 . . ?
C78 C77 C76 110.6(6) . . ?
C78 C77 H138 109.5 . . ?
C76 C77 H138 109.5 . . ?
C78 C77 H139 109.5 . . ?
C76 C77 H139 109.5 . . ?
H138 C77 H139 108.1 . . ?
O11 C78 O12 125.2(7) . . ?
O11 C78 C77 125.1(7) . . ?
O12 C78 C77 109.6(6) . . ?
O12 C79 C80 105.7(6) . . ?
O12 C79 C83 110.6(6) . . ?
C80 C79 C83 108.4(6) . . ?
O12 C79 H140 110.7 . . ?
C80 C79 H140 110.7 . . ?
C83 C79 H140 110.7 . . ?
C79 C80 C81 112.6(6) . . ?
C79 C80 H141 109.1 . . ?
C81 C80 H141 109.1 . . ?
C79 C80 H142 109.1 . . ?
C81 C80 H142 109.1 . . ?
H141 C80 H142 107.8 . . ?
N6 C81 C84 108.0(6) . . ?
N6 C81 C80 110.4(6) . . ?
C84 C81 C80 106.5(6) . . ?
N6 C81 C85 112.9(7) . . ?
C84 C81 C85 107.6(7) . . ?
C80 C81 C85 111.2(6) . . ?
N6 C82 C86 109.6(6) . . ?
N6 C82 C83 109.3(6) . . ?
C86 C82 C83 107.5(6) . . ?
N6 C82 C87 112.8(7) . . ?
C86 C82 C87 107.3(6) . . ?
C83 C82 C87 110.1(6) . . ?
C79 C83 C82 111.4(6) . . ?
C79 C83 H143 109.3 . . ?
C82 C83 H143 109.3 . . ?
C79 C83 H144 109.3 . . ?
C82 C83 H144 109.3 . . ?
H143 C83 H144 108.0 . . ?
C81 C84 H145 109.5 . . ?
C81 C84 H146 109.5 . . ?
H145 C84 H146 109.5 . . ?
C81 C84 H147 109.5 . . ?
H145 C84 H147 109.5 . . ?
H146 C84 H147 109.5 . . ?
C81 C85 H148 109.5 . . ?
C81 C85 H149 109.5 . . ?
H148 C85 H149 109.5 . . ?
C81 C85 H150 109.5 . . ?
H148 C85 H150 109.5 . . ?
H149 C85 H150 109.5 . . ?
C82 C86 H151 109.5 . . ?
C82 C86 H152 109.5 . . ?
H151 C86 H152 109.5 . . ?
C82 C86 H153 109.5 . . ?
H151 C86 H153 109.5 . . ?
H152 C86 H153 109.5 . . ?
C82 C87 H154 109.5 . . ?
C82 C87 H155 109.5 . . ?
H154 C87 H155 109.5 . . ?
C82 C87 H156 109.5 . . ?
H154 C87 H156 109.5 . . ?
H155 C87 H156 109.5 . . ?
N7 C88 C89 108.2(6) . . ?
N7 C88 C93 108.7(6) . . ?
C89 C88 C93 108.3(6) . . ?
N7 C88 C94 115.8(6) . . ?
C89 C88 C94 108.9(6) . . ?
C93 C88 C94 106.7(6) . . ?
C90 C89 C88 113.4(6) . . ?
C90 C89 H157 108.9 . . ?
C88 C89 H157 108.9 . . ?
C90 C89 H158 108.9 . . ?
C88 C89 H158 108.9 . . ?
H157 C89 H158 107.7 . . ?
O13 C90 C89 107.6(6) . . ?
O13 C90 C91 107.5(6) . . ?
C89 C90 C91 109.6(6) . . ?
O13 C90 H159 110.7 . . ?
C89 C90 H159 110.7 . . ?
C91 C90 H159 110.7 . . ?
C90 C91 C92 110.9(6) . . ?
C90 C91 H160 109.5 . . ?
C92 C91 H160 109.5 . . ?
C90 C91 H161 109.5 . . ?
C92 C91 H161 109.5 . . ?
H160 C91 H161 108.0 . . ?
N7 C92 C95 107.9(6) . . ?
N7 C92 C96 113.0(6) . . ?
C95 C92 C96 107.4(6) . . ?
N7 C92 C91 108.0(6) . . ?
C95 C92 C91 107.7(7) . . ?
C96 C92 C91 112.6(6) . . ?
C88 C93 H162 109.5 . . ?
C88 C93 H163 109.5 . . ?
H162 C93 H163 109.5 . . ?
C88 C93 H164 109.5 . . ?
H162 C93 H164 109.5 . . ?
H163 C93 H164 109.5 . . ?
C88 C94 H165 109.5 . . ?
C88 C94 H166 109.5 . . ?
H165 C94 H166 109.5 . . ?
C88 C94 H167 109.5 . . ?
H165 C94 H167 109.5 . . ?
H166 C94 H167 109.5 . . ?
C92 C95 H168 109.5 . . ?
C92 C95 H169 109.5 . . ?
H168 C95 H169 109.5 . . ?
C92 C95 H170 109.5 . . ?
H168 C95 H170 109.5 . . ?
H169 C95 H170 109.5 . . ?
C92 C96 H171 109.5 . . ?
C92 C96 H172 109.5 . . ?
H171 C96 H172 109.5 . . ?
C92 C96 H173 109.5 . . ?
H171 C96 H173 109.5 . . ?
H172 C96 H173 109.5 . . ?
O14 C97 O13 124.3(7) . . ?
O14 C97 C98 123.7(7) . . ?
O13 C97 C98 111.9(7) . . ?
C97 C98 C99 110.7(6) . . ?
C97 C98 H174 109.5 . . ?
C99 C98 H174 109.5 . . ?
C97 C98 H175 109.5 . . ?
C99 C98 H175 109.5 . . ?
H174 C98 H175 108.1 . . ?
C98 C99 S14 109.2(6) . . ?
C98 C99 H176 109.8 . . ?
S14 C99 H176 109.8 . . ?
C98 C99 H177 109.8 . . ?
S14 C99 H177 109.8 . . ?
H176 C99 H177 108.3 . . ?
C101 C100 S14 118.1(6) . . ?
C101 C100 H178 107.8 . . ?
S14 C100 H178 107.8 . . ?
C101 C100 H179 107.8 . . ?
S14 C100 H179 107.8 . . ?
H178 C100 H179 107.1 . . ?
C100 C101 C102 116.8(8) . . ?
C100 C101 H180 108.1 . . ?
C102 C101 H180 108.1 . . ?
C100 C101 H181 108.1 . . ?
C102 C101 H181 108.1 . . ?
H180 C101 H181 107.3 . . ?
C103 C102 C101 114.0(7) . . ?
C103 C102 H182 108.7 . . ?
C101 C102 H182 108.7 . . ?
C103 C102 H183 108.7 . . ?
C101 C102 H183 108.7 . . ?
H182 C102 H183 107.6 . . ?
C104 C103 C102 115.3(7) . . ?
C104 C103 H184 108.5 . . ?
C102 C103 H184 108.5 . . ?
C104 C103 H185 108.5 . . ?
C102 C103 H185 108.5 . . ?
H184 C103 H185 107.5 . . ?
C103 C104 S15 117.4(6) . . ?
C103 C104 H186 107.9 . . ?
S15 C104 H186 107.9 . . ?
C103 C104 H187 107.9 . . ?
S15 C104 H187 107.9 . . ?
H186 C104 H187 107.2 . . ?
C106 C105 S15 111.8(6) . . ?
C106 C105 H188 109.3 . . ?
S15 C105 H188 109.3 . . ?
C106 C105 H189 109.3 . . ?
S15 C105 H189 109.3 . . ?
H188 C105 H189 107.9 . . ?
C105 C106 C107 114.5(6) . . ?
C105 C106 H190 108.6 . . ?
C107 C106 H190 108.6 . . ?
C105 C106 H191 108.6 . . ?
C107 C106 H191 108.6 . . ?
H190 C106 H191 107.6 . . ?
O15 C107 O16 126.6(8) . . ?
O15 C107 C106 123.8(8) . . ?
O16 C107 C106 109.6(7) . . ?
O16 C108 C109 108.8(6) . . ?
O16 C108 C112 105.3(6) . . ?
C109 C108 C112 110.0(6) . . ?
O16 C108 H192 110.8 . . ?
C109 C108 H192 110.8 . . ?
C112 C108 H192 110.8 . . ?
C108 C109 C110 113.3(6) . . ?
C108 C109 H193 108.9 . . ?
C110 C109 H193 108.9 . . ?
C108 C109 H194 108.9 . . ?
C110 C109 H194 108.9 . . ?
H193 C109 H194 107.7 . . ?
N8 C110 C114 115.1(7) . . ?
N8 C110 C113 108.6(6) . . ?
C114 C110 C113 106.8(6) . . ?
N8 C110 C109 107.7(6) . . ?
C114 C110 C109 110.9(7) . . ?
C113 C110 C109 107.5(6) . . ?
N8 C111 C115 109.2(5) . . ?
N8 C111 C112 108.9(6) . . ?
C115 C111 C112 107.2(6) . . ?
N8 C111 C116 115.0(6) . . ?
C115 C111 C116 105.6(6) . . ?
C112 C111 C116 110.6(6) . . ?
C108 C112 C111 113.4(7) . . ?
C108 C112 H195 108.9 . . ?
C111 C112 H195 108.9 . . ?
C108 C112 H196 108.9 . . ?
C111 C112 H196 108.9 . . ?
H195 C112 H196 107.7 . . ?
C110 C113 H197 109.5 . . ?
C110 C113 H198 109.5 . . ?
H197 C113 H198 109.5 . . ?
C110 C113 H199 109.5 . . ?
H197 C113 H199 109.5 . . ?
H198 C113 H199 109.5 . . ?
C110 C114 H200 109.5 . . ?
C110 C114 H201 109.5 . . ?
H200 C114 H201 109.5 . . ?
C110 C114 H202 109.5 . . ?
H200 C114 H202 109.5 . . ?
H201 C114 H202 109.5 . . ?
C111 C115 H203 109.5 . . ?
C111 C115 H204 109.5 . . ?
H203 C115 H204 109.5 . . ?
C111 C115 H205 109.5 . . ?
H203 C115 H205 109.5 . . ?
H204 C115 H205 109.5 . . ?
C111 C116 H206 109.5 . . ?
C111 C116 H207 109.5 . . ?
H206 C116 H207 109.5 . . ?
C111 C116 H208 109.5 . . ?
H206 C116 H208 109.5 . . ?
H207 C116 H208 109.5 . . ?
N9 C117 C122 109.1(6) . . ?
N9 C117 C118 108.0(5) . . ?
C122 C117 C118 108.4(6) . . ?
N9 C117 C123 113.9(6) . . ?
C122 C117 C123 108.2(6) . . ?
C118 C117 C123 109.2(6) . . ?
C119 C118 C117 113.0(6) . . ?
C119 C118 H209 109.0 . . ?
C117 C118 H209 109.0 . . ?
C119 C118 H210 109.0 . . ?
C117 C118 H210 109.0 . . ?
H209 C118 H210 107.8 . . ?
O17 C119 C118 109.8(6) . . ?
O17 C119 C120 106.5(6) . . ?
C118 C119 C120 110.6(6) . . ?
O17 C119 H211 110.0 . . ?
C118 C119 H211 110.0 . . ?
C120 C119 H211 110.0 . . ?
C121 C120 C119 111.3(6) . . ?
C121 C120 H212 109.4 . . ?
C119 C120 H212 109.4 . . ?
C121 C120 H213 109.4 . . ?
C119 C120 H213 109.4 . . ?
H212 C120 H213 108.0 . . ?
N9 C121 C125 114.1(6) . . ?
N9 C121 C120 108.4(5) . . ?
C125 C121 C120 110.0(6) . . ?
N9 C121 C124 109.1(5) . . ?
C125 C121 C124 108.3(6) . . ?
C120 C121 C124 106.7(6) . . ?
C117 C122 H214 109.5 . . ?
C117 C122 H215 109.5 . . ?
H214 C122 H215 109.5 . . ?
C117 C122 H216 109.5 . . ?
H214 C122 H216 109.5 . . ?
H215 C122 H216 109.5 . . ?
C117 C123 H217 109.5 . . ?
C117 C123 H218 109.5 . . ?
H217 C123 H218 109.5 . . ?
C117 C123 H219 109.5 . . ?
H217 C123 H219 109.5 . . ?
H218 C123 H219 109.5 . . ?
C121 C124 H220 109.5 . . ?
C121 C124 H221 109.5 . . ?
H220 C124 H221 109.5 . . ?
C121 C124 H222 109.5 . . ?
H220 C124 H222 109.5 . . ?
H221 C124 H222 109.5 . . ?
C121 C125 H223 109.5 . . ?
C121 C125 H224 109.5 . . ?
H223 C125 H224 109.5 . . ?
C121 C125 H225 109.5 . . ?
H223 C125 H225 109.5 . . ?
H224 C125 H225 109.5 . . ?
O18 C126 O17 125.4(7) . . ?
O18 C126 C127 124.6(7) . . ?
O17 C126 C127 109.8(7) . . ?
C128 C127 C126 113.2(7) . . ?
C128 C127 H226 108.9 . . ?
C126 C127 H226 108.9 . . ?
C128 C127 H227 108.9 . . ?
C126 C127 H227 108.9 . . ?
H226 C127 H227 107.8 . . ?
C127 C128 S18 112.6(7) . . ?
C127 C128 H228 109.1 . . ?
S18 C128 H228 109.1 . . ?
C127 C128 H229 109.1 . . ?
S18 C128 H229 109.1 . . ?
H228 C128 H229 107.8 . . ?
C130 C129 S18 114.4(4) . . ?
C130 C129 H230 108.7 . . ?
S18 C129 H230 108.7 . . ?
C130 C129 H231 108.7 . . ?
S18 C129 H231 108.7 . . ?
H230 C129 H231 107.6 . . ?
C129 C130 C131 116.6(6) . . ?
C129 C130 H232 108.2 . . ?
C131 C130 H232 108.2 . . ?
C129 C130 H233 108.2 . . ?
C131 C130 H233 108.2 . . ?
H232 C130 H233 107.3 . . ?
C132 C131 C130 118.4(5) . . ?
C132 C131 H234 107.7 . . ?
C130 C131 H234 107.7 . . ?
C132 C131 H235 107.7 . . ?
C130 C131 H235 107.7 . . ?
H234 C131 H235 107.1 . . ?
C131 C132 C133 116.7(5) . . ?
C131 C132 H236 108.1 . . ?
C133 C132 H236 108.1 . . ?
C131 C132 H237 108.1 . . ?
C133 C132 H237 108.1 . . ?
H236 C132 H237 107.3 . . ?
C132 C133 S19 115.9(5) . . ?
C132 C133 H238 108.3 . . ?
S19 C133 H238 108.3 . . ?
C132 C133 H239 108.3 . . ?
S19 C133 H239 108.3 . . ?
H238 C133 H239 107.4 . . ?
C135 C134 S19 110.4(6) . . ?
C135 C134 H240 109.6 . . ?
S19 C134 H240 109.6 . . ?
C135 C134 H241 109.6 . . ?
S19 C134 H241 109.6 . . ?
H240 C134 H241 108.1 . . ?
C136 C135 C134 111.4(7) . . ?
C136 C135 H242 109.3 . . ?
C134 C135 H242 109.3 . . ?
C136 C135 H243 109.3 . . ?
C134 C135 H243 109.3 . . ?
H242 C135 H243 108.0 . . ?
O19 C136 O20 123.0(7) . . ?
O19 C136 C135 124.3(7) . . ?
O20 C136 C135 112.7(7) . . ?
O20 C137 C138 106.9(6) . . ?
O20 C137 C141 108.1(6) . . ?
C138 C137 C141 110.3(6) . . ?
O20 C137 H244 110.5 . . ?
C138 C137 H244 110.5 . . ?
C141 C137 H244 110.5 . . ?
C137 C138 C139 112.8(6) . . ?
C137 C138 H245 109.0 . . ?
C139 C138 H245 109.0 . . ?
C137 C138 H246 109.0 . . ?
C139 C138 H246 109.0 . . ?
H245 C138 H246 107.8 . . ?
N10 C139 C143 113.4(6) . . ?
N10 C139 C142 108.6(6) . . ?
C143 C139 C142 108.5(6) . . ?
N10 C139 C138 108.5(6) . . ?
C143 C139 C138 111.8(6) . . ?
C142 C139 C138 105.7(6) . . ?
N10 C140 C141 108.8(6) . . ?
N10 C140 C145 113.2(6) . . ?
C141 C140 C145 111.2(6) . . ?
N10 C140 C144 109.1(6) . . ?
C141 C140 C144 106.8(6) . . ?
C145 C140 C144 107.4(6) . . ?
C140 C141 C137 112.7(6) . . ?
C140 C141 H247 109.1 . . ?
C137 C141 H247 109.1 . . ?
C140 C141 H248 109.1 . . ?
C137 C141 H248 109.1 . . ?
H247 C141 H248 107.8 . . ?
C139 C142 H249 109.5 . . ?
C139 C142 H250 109.5 . . ?
H249 C142 H250 109.5 . . ?
C139 C142 H251 109.5 . . ?
H249 C142 H251 109.5 . . ?
H250 C142 H251 109.5 . . ?
C139 C143 H252 109.5 . . ?
C139 C143 H253 109.5 . . ?
H252 C143 H253 109.5 . . ?
C139 C143 H254 109.5 . . ?
H252 C143 H254 109.5 . . ?
H253 C143 H254 109.5 . . ?
C140 C144 H255 109.5 . . ?
C140 C144 H256 109.5 . . ?
H255 C144 H256 109.5 . . ?
C140 C144 H257 109.5 . . ?
H255 C144 H257 109.5 . . ?
H256 C144 H257 109.5 . . ?
C140 C145 H258 109.5 . . ?
C140 C145 H259 109.5 . . ?
H258 C145 H259 109.5 . . ?
C140 C145 H260 109.5 . . ?
H258 C145 H260 109.5 . . ?
H259 C145 H260 109.5 . . ?
N11 C146 C147 108.1(7) . . ?
N11 C146 C151 110.3(6) . . ?
C147 C146 C151 105.7(7) . . ?
N11 C146 C152 113.5(7) . . ?
C147 C146 C152 110.3(7) . . ?
C151 C146 C152 108.6(7) . . ?
C148 C147 C146 114.7(6) . . ?
C148 C147 H261 108.6 . . ?
C146 C147 H261 108.6 . . ?
C148 C147 H262 108.6 . . ?
C146 C147 H262 108.6 . . ?
H261 C147 H262 107.6 . . ?
C147 C148 O21 107.9(6) . . ?
C147 C148 C149 110.4(6) . . ?
O21 C148 C149 106.9(6) . . ?
C147 C148 H263 110.5 . . ?
O21 C148 H263 110.5 . . ?
C149 C148 H263 110.5 . . ?
C150 C149 C148 113.4(7) . . ?
C150 C149 H264 108.9 . . ?
C148 C149 H264 108.9 . . ?
C150 C149 H265 108.9 . . ?
C148 C149 H265 108.9 . . ?
H264 C149 H265 107.7 . . ?
N11 C150 C154 114.3(7) . . ?
N11 C150 C149 106.6(6) . . ?
C154 C150 C149 112.6(7) . . ?
N11 C150 C153 108.9(6) . . ?
C154 C150 C153 107.3(7) . . ?
C149 C150 C153 106.9(7) . . ?
C146 C151 H266 109.5 . . ?
C146 C151 H267 109.5 . . ?
H266 C151 H267 109.5 . . ?
C146 C151 H268 109.5 . . ?
H266 C151 H268 109.5 . . ?
H267 C151 H268 109.5 . . ?
C146 C152 H269 109.5 . . ?
C146 C152 H270 109.5 . . ?
H269 C152 H270 109.5 . . ?
C146 C152 H271 109.5 . . ?
H269 C152 H271 109.5 . . ?
H270 C152 H271 109.5 . . ?
C150 C153 H272 109.5 . . ?
C150 C153 H273 109.5 . . ?
H272 C153 H273 109.5 . . ?
C150 C153 H274 109.5 . . ?
H272 C153 H274 109.5 . . ?
H273 C153 H274 109.5 . . ?
C150 C154 H275 109.5 . . ?
C150 C154 H276 109.5 . . ?
H275 C154 H276 109.5 . . ?
C150 C154 H277 109.5 . . ?
H275 C154 H277 109.5 . . ?
H276 C154 H277 109.5 . . ?
O22 C155 O21 125.9(7) . . ?
O22 C155 C156 124.8(8) . . ?
O21 C155 C156 109.3(7) . . ?
C155 C156 C157 112.9(7) . . ?
C155 C156 H278 109.0 . . ?
C157 C156 H278 109.0 . . ?
C155 C156 H279 109.0 . . ?
C157 C156 H279 109.0 . . ?
H278 C156 H279 107.8 . . ?
C156 C157 S22 109.4(6) . . ?
C156 C157 H280 109.8 . . ?
S22 C157 H280 109.8 . . ?
C156 C157 H281 109.8 . . ?
S22 C157 H281 109.8 . . ?
H280 C157 H281 108.2 . . ?
C159 C158 S22 115.0(6) . . ?
C159 C158 H282 108.5 . . ?
S22 C158 H282 108.5 . . ?
C159 C158 H283 108.5 . . ?
S22 C158 H283 108.5 . . ?
H282 C158 H283 107.5 . . ?
C158 C159 C160 110.6(7) . . ?
C158 C159 H284 109.5 . . ?
C160 C159 H284 109.5 . . ?
C158 C159 H285 109.5 . . ?
C160 C159 H285 109.5 . . ?
H284 C159 H285 108.1 . . ?
C161 C160 C159 115.0(7) . . ?
C161 C160 H286 108.5 . . ?
C159 C160 H286 108.5 . . ?
C161 C160 H287 108.5 . . ?
C159 C160 H287 108.5 . . ?
H286 C160 H287 107.5 . . ?
C162 C161 C160 111.3(6) . . ?
C162 C161 H288 109.4 . . ?
C160 C161 H288 109.4 . . ?
C162 C161 H289 109.4 . . ?
C160 C161 H289 109.4 . . ?
H288 C161 H289 108.0 . . ?
C161 C162 S23 113.6(5) . . ?
C161 C162 H290 108.8 . . ?
S23 C162 H290 108.8 . . ?
C161 C162 H291 108.8 . . ?
S23 C162 H291 108.8 . . ?
H290 C162 H291 107.7 . . ?
C164 C163 S23 115.5(9) . . ?
C164 C163 H292 108.4 . . ?
S23 C163 H292 108.4 . . ?
C164 C163 H293 108.4 . . ?
S23 C163 H293 108.4 . . ?
H292 C163 H293 107.5 . . ?
C165 C164 C163 112.6(8) . . ?
C165 C164 H294 109.1 . . ?
C163 C164 H294 109.1 . . ?
C165 C164 H295 109.1 . . ?
C163 C164 H295 109.1 . . ?
H294 C164 H295 107.8 . . ?
O23 C165 O24 124.5(9) . . ?
O23 C165 C164 126.4(8) . . ?
O24 C165 C164 109.1(8) . . ?
O24 C166 C167 106.0(6) . . ?
O24 C166 C170 112.3(6) . . ?
C167 C166 C170 107.1(6) . . ?
O24 C166 H296 110.4 . . ?
C167 C166 H296 110.4 . . ?
C170 C166 H296 110.4 . . ?
C166 C167 C168 112.5(7) . . ?
C166 C167 H297 109.1 . . ?
C168 C167 H297 109.1 . . ?
C166 C167 H298 109.1 . . ?
C168 C167 H298 109.1 . . ?
H297 C167 H298 107.8 . . ?
N12 C168 C171 108.0(6) . . ?
N12 C168 C167 108.7(6) . . ?
C171 C168 C167 108.3(7) . . ?
N12 C168 C172 111.7(7) . . ?
C171 C168 C172 108.9(7) . . ?
C167 C168 C172 111.1(7) . . ?
N12 C169 C170 109.3(6) . . ?
N12 C169 C173 110.0(6) . . ?
C170 C169 C173 107.4(6) . . ?
N12 C169 C174 113.7(7) . . ?
C170 C169 C174 109.7(6) . . ?
C173 C169 C174 106.4(6) . . ?
C166 C170 C169 112.3(6) . . ?
C166 C170 H299 109.1 . . ?
C169 C170 H299 109.1 . . ?
C166 C170 H300 109.1 . . ?
C169 C170 H300 109.1 . . ?
H299 C170 H300 107.9 . . ?
C168 C171 H301 109.5 . . ?
C168 C171 H302 109.5 . . ?
H301 C171 H302 109.5 . . ?
C168 C171 H303 109.5 . . ?
H301 C171 H303 109.5 . . ?
H302 C171 H303 109.5 . . ?
C168 C172 H304 109.5 . . ?
C168 C172 H305 109.5 . . ?
H304 C172 H305 109.5 . . ?
C168 C172 H306 109.5 . . ?
H304 C172 H306 109.5 . . ?
H305 C172 H306 109.5 . . ?
C169 C173 H307 109.5 . . ?
C169 C173 H308 109.5 . . ?
H307 C173 H308 109.5 . . ?
C169 C173 H309 109.5 . . ?
H307 C173 H309 109.5 . . ?
H308 C173 H309 109.5 . . ?
C169 C174 H310 109.5 . . ?
C169 C174 H311 109.5 . . ?
H310 C174 H311 109.5 . . ?
C169 C174 H312 109.5 . . ?
H310 C174 H312 109.5 . . ?
H311 C174 H312 109.5 . . ?
N13 C175 C176 108.5(6) . . ?
N13 C175 C181 115.3(7) . . ?
C176 C175 C181 110.8(6) . . ?
N13 C175 C180 108.9(6) . . ?
C176 C175 C180 105.4(6) . . ?
C181 C175 C180 107.5(6) . . ?
C177 C176 C175 111.9(6) . . ?
C177 C176 H313 109.2 . . ?
C175 C176 H313 109.2 . . ?
C177 C176 H314 109.2 . . ?
C175 C176 H314 109.2 . . ?
H313 C176 H314 107.9 . . ?
O25 C177 C176 106.5(6) . . ?
O25 C177 C178 108.9(5) . . ?
C176 C177 C178 109.8(6) . . ?
O25 C177 H315 110.5 . . ?
C176 C177 H315 110.5 . . ?
C178 C177 H315 110.5 . . ?
C177 C178 C179 110.9(6) . . ?
C177 C178 H316 109.5 . . ?
C179 C178 H316 109.5 . . ?
C177 C178 H317 109.5 . . ?
C179 C178 H317 109.5 . . ?
H316 C178 H317 108.0 . . ?
N13 C179 C178 109.7(6) . . ?
N13 C179 C182 109.4(6) . . ?
C178 C179 C182 107.6(6) . . ?
N13 C179 C183 112.8(6) . . ?
C178 C179 C183 110.1(6) . . ?
C182 C179 C183 107.1(6) . . ?
C175 C180 H318 109.5 . . ?
C175 C180 H319 109.5 . . ?
H318 C180 H319 109.5 . . ?
C175 C180 H320 109.5 . . ?
H318 C180 H320 109.5 . . ?
H319 C180 H320 109.5 . . ?
C175 C181 H321 109.5 . . ?
C175 C181 H322 109.5 . . ?
H321 C181 H322 109.5 . . ?
C175 C181 H323 109.5 . . ?
H321 C181 H323 109.5 . . ?
H322 C181 H323 109.5 . . ?
C179 C182 H324 109.5 . . ?
C179 C182 H325 109.5 . . ?
H324 C182 H325 109.5 . . ?
C179 C182 H326 109.5 . . ?
H324 C182 H326 109.5 . . ?
H325 C182 H326 109.5 . . ?
C179 C183 H327 109.5 . . ?
C179 C183 H328 109.5 . . ?
H327 C183 H328 109.5 . . ?
C179 C183 H329 109.5 . . ?
H327 C183 H329 109.5 . . ?
H328 C183 H329 109.5 . . ?
O26 C184 O25 125.8(8) . . ?
O26 C184 C185 125.1(8) . . ?
O25 C184 C185 109.0(7) . . ?
C186 C185 C184 113.8(7) . . ?
C186 C185 H330 108.8 . . ?
C184 C185 H330 108.8 . . ?
C186 C185 H331 108.8 . . ?
C184 C185 H331 108.8 . . ?
H330 C185 H331 107.7 . . ?
C185 C186 S26 115.0(6) . . ?
C185 C186 H332 108.5 . . ?
S26 C186 H332 108.5 . . ?
C185 C186 H333 108.5 . . ?
S26 C186 H333 108.5 . . ?
H332 C186 H333 107.5 . . ?
C188 C187 S26 113.0(5) . . ?
C188 C187 H334 109.0 . . ?
S26 C187 H334 109.0 . . ?
C188 C187 H335 109.0 . . ?
S26 C187 H335 109.0 . . ?
H334 C187 H335 107.8 . . ?
C189 C188 C187 111.0(6) . . ?
C189 C188 H336 109.4 . . ?
C187 C188 H336 109.4 . . ?
C189 C188 H337 109.4 . . ?
C187 C188 H337 109.4 . . ?
H336 C188 H337 108.0 . . ?
C190 C189 C188 112.8(6) . . ?
C190 C189 H338 109.0 . . ?
C188 C189 H338 109.0 . . ?
C190 C189 H339 109.0 . . ?
C188 C189 H339 109.0 . . ?
H338 C189 H339 107.8 . . ?
C191 C190 C189 112.4(6) . . ?
C191 C190 H340 109.1 . . ?
C189 C190 H340 109.1 . . ?
C191 C190 H341 109.1 . . ?
C189 C190 H341 109.1 . . ?
H340 C190 H341 107.9 . . ?
C190 C191 S27 115.9(5) . . ?
C190 C191 H342 108.3 . . ?
S27 C191 H342 108.3 . . ?
C190 C191 H343 108.3 . . ?
S27 C191 H343 108.3 . . ?
H342 C191 H343 107.4 . . ?
C193 C192 S27 108.3(6) . . ?
C193 C192 H344 110.0 . . ?
S27 C192 H344 110.0 . . ?
C193 C192 H345 110.0 . . ?
S27 C192 H345 110.0 . . ?
H344 C192 H345 108.4 . . ?
C194 C193 C192 111.6(6) . . ?
C194 C193 H346 109.3 . . ?
C192 C193 H346 109.3 . . ?
C194 C193 H347 109.3 . . ?
C192 C193 H347 109.3 . . ?
H346 C193 H347 108.0 . . ?
O27 C194 O28 123.6(7) . . ?
O27 C194 C193 126.1(7) . . ?
O28 C194 C193 110.3(6) . . ?
O28 C195 C199 108.9(6) . . ?
O28 C195 C196 104.3(6) . . ?
C199 C195 C196 108.9(6) . . ?
O28 C195 H348 111.5 . . ?
C199 C195 H348 111.5 . . ?
C196 C195 H348 111.5 . . ?
C195 C196 C197 113.3(6) . . ?
C195 C196 H349 108.9 . . ?
C197 C196 H349 108.9 . . ?
C195 C196 H350 108.9 . . ?
C197 C196 H350 108.9 . . ?
H349 C196 H350 107.7 . . ?
N14 C197 C201 112.7(6) . . ?
N14 C197 C200 109.0(6) . . ?
C201 C197 C200 108.2(6) . . ?
N14 C197 C196 107.5(6) . . ?
C201 C197 C196 112.6(7) . . ?
C200 C197 C196 106.7(6) . . ?
N14 C198 C199 107.9(6) . . ?
N14 C198 C202 110.8(6) . . ?
C199 C198 C202 108.3(6) . . ?
N14 C198 C203 113.3(6) . . ?
C199 C198 C203 109.7(6) . . ?
C202 C198 C203 106.6(7) . . ?
C195 C199 C198 114.6(6) . . ?
C195 C199 H351 108.6 . . ?
C198 C199 H351 108.6 . . ?
C195 C199 H352 108.6 . . ?
C198 C199 H352 108.6 . . ?
H351 C199 H352 107.6 . . ?
C197 C200 H353 109.5 . . ?
C197 C200 H354 109.5 . . ?
H353 C200 H354 109.5 . . ?
C197 C200 H355 109.5 . . ?
H353 C200 H355 109.5 . . ?
H354 C200 H355 109.5 . . ?
C197 C201 H356 109.5 . . ?
C197 C201 H357 109.5 . . ?
H356 C201 H357 109.5 . . ?
C197 C201 H358 109.5 . . ?
H356 C201 H358 109.5 . . ?
H357 C201 H358 109.5 . . ?
C198 C202 H359 109.5 . . ?
C198 C202 H360 109.5 . . ?
H359 C202 H360 109.5 . . ?
C198 C202 H361 109.5 . . ?
H359 C202 H361 109.5 . . ?
H360 C202 H361 109.5 . . ?
C198 C203 H362 109.5 . . ?
C198 C203 H363 109.5 . . ?
H362 C203 H363 109.5 . . ?
C198 C203 H364 109.5 . . ?
H362 C203 H364 109.5 . . ?
H363 C203 H364 109.5 . . ?
N15 C204 C209 109.1(6) . . ?
N15 C204 C205 109.0(6) . . ?
C209 C204 C205 105.7(8) . . ?
N15 C204 C210 112.8(8) . . ?
C209 C204 C210 108.6(7) . . ?
C205 C204 C210 111.4(7) . . ?
C206 C205 C204 113.0(7) . . ?
C206 C205 H365 109.0 . . ?
C204 C205 H365 109.0 . . ?
C206 C205 H366 109.0 . . ?
C204 C205 H366 109.0 . . ?
H365 C205 H366 107.8 . . ?
O29 C206 C205 106.3(6) . . ?
O29 C206 C207 107.2(6) . . ?
C205 C206 C207 110.9(6) . . ?
O29 C206 H367 110.8 . . ?
C205 C206 H367 110.8 . . ?
C207 C206 H367 110.8 . . ?
C206 C207 C208 112.0(6) . . ?
C206 C207 H368 109.2 . . ?
C208 C207 H368 109.2 . . ?
C206 C207 H369 109.2 . . ?
C208 C207 H369 109.2 . . ?
H368 C207 H369 107.9 . . ?
N15 C208 C212 116.1(7) . . ?
N15 C208 C207 108.2(6) . . ?
C212 C208 C207 111.1(7) . . ?
N15 C208 C211 107.9(7) . . ?
C212 C208 C211 107.4(7) . . ?
C207 C208 C211 105.6(6) . . ?
C204 C209 H370 109.5 . . ?
C204 C209 H371 109.5 . . ?
H370 C209 H371 109.5 . . ?
C204 C209 H372 109.5 . . ?
H370 C209 H372 109.5 . . ?
H371 C209 H372 109.5 . . ?
C204 C210 H373 109.5 . . ?
C204 C210 H374 109.5 . . ?
H373 C210 H374 109.5 . . ?
C204 C210 H375 109.5 . . ?
H373 C210 H375 109.5 . . ?
H374 C210 H375 109.5 . . ?
C208 C211 H376 109.5 . . ?
C208 C211 H377 109.5 . . ?
H376 C211 H377 109.5 . . ?
C208 C211 H378 109.5 . . ?
H376 C211 H378 109.5 . . ?
H377 C211 H378 109.5 . . ?
C208 C212 H379 109.5 . . ?
C208 C212 H380 109.5 . . ?
H379 C212 H380 109.5 . . ?
C208 C212 H381 109.5 . . ?
H379 C212 H381 109.5 . . ?
H380 C212 H381 109.5 . . ?
O30 C213 O29 126.0(8) . . ?
O30 C213 C214 122.1(8) . . ?
O29 C213 C214 111.9(8) . . ?
C213 C214 C215 112.1(7) . . ?
C213 C214 H382 109.2 . . ?
C215 C214 H382 109.2 . . ?
C213 C214 H383 109.2 . . ?
C215 C214 H383 109.2 . . ?
H382 C214 H383 107.9 . . ?
C214 C215 S30 109.9(6) . . ?
C214 C215 H384 109.7 . . ?
S30 C215 H384 109.7 . . ?
C214 C215 H385 109.7 . . ?
S30 C215 H385 109.7 . . ?
H384 C215 H385 108.2 . . ?
C217 C216 S30 115.7(6) . . ?
C217 C216 H386 108.4 . . ?
S30 C216 H386 108.4 . . ?
C217 C216 H387 108.4 . . ?
S30 C216 H387 108.4 . . ?
H386 C216 H387 107.4 . . ?
C216 C217 C218 111.8(7) . . ?
C216 C217 H388 109.3 . . ?
C218 C217 H388 109.3 . . ?
C216 C217 H389 109.3 . . ?
C218 C217 H389 109.3 . . ?
H388 C217 H389 107.9 . . ?
C219 C218 C217 114.6(7) . . ?
C219 C218 H390 108.6 . . ?
C217 C218 H390 108.6 . . ?
C219 C218 H391 108.6 . . ?
C217 C218 H391 108.6 . . ?
H390 C218 H391 107.6 . . ?
C218 C219 C220 112.4(7) . . ?
C218 C219 H392 109.1 . . ?
C220 C219 H392 109.1 . . ?
C218 C219 H393 109.1 . . ?
C220 C219 H393 109.1 . . ?
H392 C219 H393 107.8 . . ?
C219 C220 S31 115.3(6) . . ?
C219 C220 H394 108.4 . . ?
S31 C220 H394 108.4 . . ?
C219 C220 H395 108.4 . . ?
S31 C220 H395 108.4 . . ?
H394 C220 H395 107.5 . . ?
C222 C221 S31 114.2(6) . . ?
C222 C221 H396 108.7 . . ?
S31 C221 H396 108.7 . . ?
C222 C221 H397 108.7 . . ?
S31 C221 H397 108.7 . . ?
H396 C221 H397 107.6 . . ?
C223 C222 C221 113.1(7) . . ?
C223 C222 H398 109.0 . . ?
C221 C222 H398 109.0 . . ?
C223 C222 H399 109.0 . . ?
C221 C222 H399 109.0 . . ?
H398 C222 H399 107.8 . . ?
O31 C223 O32 123.9(8) . . ?
O31 C223 C222 124.1(8) . . ?
O32 C223 C222 112.0(7) . . ?
O32 C224 C225 105.1(6) . . ?
O32 C224 C228 111.7(7) . . ?
C225 C224 C228 109.0(6) . . ?
O32 C224 H400 110.3 . . ?
C225 C224 H400 110.3 . . ?
C228 C224 H400 110.3 . . ?
C224 C225 C226 113.7(6) . . ?
C224 C225 H401 108.8 . . ?
C226 C225 H401 108.8 . . ?
C224 C225 H402 108.8 . . ?
C226 C225 H402 108.8 . . ?
H401 C225 H402 107.7 . . ?
C229 C226 N16 109.2(6) . . ?
C229 C226 C225 107.6(7) . . ?
N16 C226 C225 108.1(6) . . ?
C229 C226 C230 110.2(7) . . ?
N16 C226 C230 111.8(7) . . ?
C225 C226 C230 109.8(6) . . ?
C231 C227 N16 109.5(7) . . ?
C231 C227 C232 108.7(7) . . ?
N16 C227 C232 113.8(7) . . ?
C231 C227 C228 106.6(7) . . ?
N16 C227 C228 108.0(6) . . ?
C232 C227 C228 110.0(7) . . ?
C224 C228 C227 113.0(6) . . ?
C224 C228 H403 109.0 . . ?
C227 C228 H403 109.0 . . ?
C224 C228 H404 109.0 . . ?
C227 C228 H404 109.0 . . ?
H403 C228 H404 107.8 . . ?
C226 C229 H405 109.5 . . ?
C226 C229 H406 109.5 . . ?
H405 C229 H406 109.5 . . ?
C226 C229 H407 109.5 . . ?
H405 C229 H407 109.5 . . ?
H406 C229 H407 109.5 . . ?
C226 C230 H408 109.5 . . ?
C226 C230 H409 109.5 . . ?
H408 C230 H409 109.5 . . ?
C226 C230 H410 109.5 . . ?
H408 C230 H410 109.5 . . ?
H409 C230 H410 109.5 . . ?
C227 C231 H411 109.5 . . ?
C227 C231 H412 109.5 . . ?
H411 C231 H412 109.5 . . ?
C227 C231 H413 109.5 . . ?
H411 C231 H413 109.5 . . ?
H412 C231 H413 109.5 . . ?
C227 C232 H414 109.5 . . ?
C227 C232 H415 109.5 . . ?
H414 C232 H415 109.5 . . ?
C227 C232 H416 109.5 . . ?
H414 C232 H416 109.5 . . ?
H415 C232 H416 109.5 . . ?
C234 C233 N17 109.5(6) . . ?
C234 C233 C238 108.3(7) . . ?
N17 C233 C238 110.0(6) . . ?
C234 C233 C239 110.5(6) . . ?
N17 C233 C239 112.8(7) . . ?
C238 C233 C239 105.6(7) . . ?
C233 C234 C235 116.0(7) . . ?
C233 C234 H417 108.3 . . ?
C235 C234 H417 108.3 . . ?
C233 C234 H418 108.3 . . ?
C235 C234 H418 108.3 . . ?
H417 C234 H418 107.4 . . ?
O33 C235 C234 105.9(6) . . ?
O33 C235 C236 108.2(6) . . ?
C234 C235 C236 108.2(6) . . ?
O33 C235 H419 111.4 . . ?
C234 C235 H419 111.4 . . ?
C236 C235 H419 111.4 . . ?
C235 C236 C237 113.8(7) . . ?
C235 C236 H420 108.8 . . ?
C237 C236 H420 108.8 . . ?
C235 C236 H421 108.8 . . ?
C237 C236 H421 108.8 . . ?
H420 C236 H421 107.7 . . ?
C240 C237 N17 109.3(7) . . ?
C240 C237 C236 108.4(7) . . ?
N17 C237 C236 107.8(6) . . ?
C240 C237 C241 107.2(7) . . ?
N17 C237 C241 111.8(7) . . ?
C236 C237 C241 112.2(7) . . ?
C233 C238 H422 109.5 . . ?
C233 C238 H423 109.5 . . ?
H422 C238 H423 109.5 . . ?
C233 C238 H424 109.5 . . ?
H422 C238 H424 109.5 . . ?
H423 C238 H424 109.5 . . ?
C233 C239 H425 109.5 . . ?
C233 C239 H426 109.5 . . ?
H425 C239 H426 109.5 . . ?
C233 C239 H427 109.5 . . ?
H425 C239 H427 109.5 . . ?
H426 C239 H427 109.5 . . ?
C237 C240 H428 109.5 . . ?
C237 C240 H429 109.5 . . ?
H428 C240 H429 109.5 . . ?
C237 C240 H430 109.5 . . ?
H428 C240 H430 109.5 . . ?
H429 C240 H430 109.5 . . ?
C237 C241 H431 109.5 . . ?
C237 C241 H432 109.5 . . ?
H431 C241 H432 109.5 . . ?
C237 C241 H433 109.5 . . ?
H431 C241 H433 109.5 . . ?
H432 C241 H433 109.5 . . ?
O34 C242 O33 124.9(9) . . ?
O34 C242 C243 127.6(9) . . ?
O33 C242 C243 107.4(9) . . ?
C244 C243 C242 117.2(8) . . ?
C244 C243 H434 108.0 . . ?
C242 C243 H434 108.0 . . ?
C244 C243 H435 108.0 . . ?
C242 C243 H435 108.0 . . ?
H434 C243 H435 107.3 . . ?
C243 C244 S34 110.5(8) . . ?
C243 C244 H436 109.6 . . ?
S34 C244 H436 109.6 . . ?
C243 C244 H437 109.6 . . ?
S34 C244 H437 109.6 . . ?
H436 C244 H437 108.1 . . ?
C246 C245 S34 112.1(6) . . ?
C246 C245 H438 109.2 . . ?
S34 C245 H438 109.2 . . ?
C246 C245 H439 109.2 . . ?
S34 C245 H439 109.2 . . ?
H438 C245 H439 107.9 . . ?
C247 C246 C245 114.8(8) . . ?
C247 C246 H440 108.6 . . ?
C245 C246 H440 108.6 . . ?
C247 C246 H441 108.6 . . ?
C245 C246 H441 108.6 . . ?
H440 C246 H441 107.5 . . ?
C246 C247 C248 118.0(9) . . ?
C246 C247 H442 107.8 . . ?
C248 C247 H442 107.8 . . ?
C246 C247 H443 107.8 . . ?
C248 C247 H443 107.8 . . ?
H442 C247 H443 107.1 . . ?
C262 C248 C247 110.0(5) . . ?
C249 C248 C247 111.3(5) . . ?
C249 C248 H444 109.4 . . ?
C247 C248 H444 109.4 . . ?
C249 C248 H445 109.4 . . ?
C247 C248 H445 109.4 . . ?
H444 C248 H445 108.0 . . ?
C262 C248 H469 109.7 . . ?
C247 C248 H469 109.7 . . ?
C262 C248 H470 109.7 . . ?
C247 C248 H470 109.6 . . ?
H469 C248 H470 108.2 . . ?
C248 C249 S35 112.5(4) . . ?
C248 C249 H446 109.1 . . ?
S35 C249 H446 109.1 . . ?
C248 C249 H447 109.1 . . ?
S35 C249 H447 109.1 . . ?
H446 C249 H447 107.8 . . ?
C248 C262 S35 112.8(4) . . ?
C248 C262 H471 109.0 . . ?
S35 C262 H471 109.0 . . ?
C248 C262 H472 109.0 . . ?
S35 C262 H472 109.0 . . ?
H471 C262 H472 107.8 . . ?
C251 C250 S35 112.4(4) . . ?
C251 C250 H448 109.1 . . ?
S35 C250 H448 109.1 . . ?
C251 C250 H449 109.1 . . ?
S35 C250 H449 109.1 . . ?
H448 C250 H449 107.9 . . ?
C251 C263 S35 112.1(4) . . ?
C251 C263 H473 109.2 . . ?
S35 C263 H473 109.2 . . ?
C251 C263 H474 109.2 . . ?
S35 C263 H474 109.2 . . ?
H473 C263 H474 107.9 . . ?
C252 C251 C250 117.0(7) . . ?
C252 C251 C263 116.4(7) . . ?
C252 C251 H450 108.0 . . ?
C250 C251 H450 108.0 . . ?
C252 C251 H451 108.0 . . ?
C250 C251 H451 108.0 . . ?
H450 C251 H451 107.3 . . ?
C252 C251 H475 108.2 . . ?
C263 C251 H475 108.2 . . ?
C252 C251 H476 108.2 . . ?
C263 C251 H476 108.2 . . ?
H475 C251 H476 107.3 . . ?
O35 C252 O36 122.6(7) . . ?
O35 C252 C251 125.6(8) . . ?
O36 C252 C251 111.8(8) . . ?
O36 C253 C257 109.4(6) . . ?
O36 C253 C254 106.9(6) . . ?
C257 C253 C254 109.2(6) . . ?
O36 C253 H452 110.4 . . ?
C257 C253 H452 110.4 . . ?
C254 C253 H452 110.4 . . ?
C253 C254 C255 109.8(6) . . ?
C253 C254 H453 109.7 . . ?
C255 C254 H453 109.7 . . ?
C253 C254 H454 109.7 . . ?
C255 C254 H454 109.7 . . ?
H453 C254 H454 108.2 . . ?
N18 C255 C258 107.7(6) . . ?
N18 C255 C259 115.3(7) . . ?
C258 C255 C259 106.9(6) . . ?
N18 C255 C254 108.0(6) . . ?
C258 C255 C254 105.8(7) . . ?
C259 C255 C254 112.7(7) . . ?
N18 C256 C257 106.8(6) . . ?
N18 C256 C260 109.5(7) . . ?
C257 C256 C260 109.9(7) . . ?
N18 C256 C261 115.4(7) . . ?
C257 C256 C261 109.6(7) . . ?
C260 C256 C261 105.5(7) . . ?
C253 C257 C256 115.6(7) . . ?
C253 C257 H455 108.4 . . ?
C256 C257 H455 108.4 . . ?
C253 C257 H456 108.4 . . ?
C256 C257 H456 108.4 . . ?
H455 C257 H456 107.4 . . ?
C255 C258 H457 109.5 . . ?
C255 C258 H458 109.5 . . ?
H457 C258 H458 109.5 . . ?
C255 C258 H459 109.5 . . ?
H457 C258 H459 109.5 . . ?
H458 C258 H459 109.5 . . ?
C255 C259 H460 109.5 . . ?
C255 C259 H461 109.5 . . ?
H460 C259 H461 109.5 . . ?
C255 C259 H462 109.5 . . ?
H460 C259 H462 109.5 . . ?
H461 C259 H462 109.5 . . ?
C256 C260 H463 109.5 . . ?
C256 C260 H464 109.5 . . ?
H463 C260 H464 109.5 . . ?
C256 C260 H465 109.5 . . ?
H463 C260 H465 109.5 . . ?
H464 C260 H465 109.5 . . ?
C256 C261 H466 109.5 . . ?
C256 C261 H467 109.5 . . ?
H466 C261 H467 109.5 . . ?
C256 C261 H468 109.5 . . ?
H466 C261 H468 109.5 . . ?
H467 C261 H468 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S4 S1 N1 C1 121.6(5) . . . . ?
S4 S1 N1 C5 -98.0(5) . . . . ?
S1 S4 N2 C24 -96.5(6) . . . . ?
S1 S4 N2 C23 116.2(5) . . . . ?
S8 S5 N3 C30 97.7(5) . . . . ?
S8 S5 N3 C34 -119.0(5) . . . . ?
S5 S8 N4 C52 94.8(5) . . . . ?
S5 S8 N4 C53 -118.3(5) . . . . ?
S12 S9 N5 C63 -117.2(5) . . . . ?
S12 S9 N5 C59 93.2(5) . . . . ?
S9 S12 N6 C82 -118.5(5) . . . . ?
S9 S12 N6 C81 98.2(5) . . . . ?
S16 S13 N7 C88 122.0(5) . . . . ?
S16 S13 N7 C92 -96.9(5) . . . . ?
S13 S16 N8 C110 122.4(5) . . . . ?
S13 S16 N8 C111 -93.0(5) . . . . ?
S20 S17 N9 C117 96.5(5) . . . . ?
S20 S17 N9 C121 -121.8(4) . . . . ?
S17 S20 N10 C139 93.9(5) . . . . ?
S17 S20 N10 C140 -122.7(5) . . . . ?
S24 S21 N11 C146 94.2(5) . . . . ?
S24 S21 N11 C150 -116.8(5) . . . . ?
S21 S24 N12 C169 -121.4(4) . . . . ?
S21 S24 N12 C168 95.7(5) . . . . ?
S28 S25 N13 C175 97.4(5) . . . . ?
S28 S25 N13 C179 -120.5(5) . . . . ?
S25 S28 N14 C198 -117.3(4) . . . . ?
S25 S28 N14 C197 95.1(5) . . . . ?
S32 S29 N15 C208 -120.6(5) . . . . ?
S32 S29 N15 C204 93.9(6) . . . . ?
S29 S32 N16 C227 -120.5(5) . . . . ?
S29 S32 N16 C226 96.0(5) . . . . ?
S36 S33 N17 C237 -120.3(5) . . . . ?
S36 S33 N17 C233 92.6(5) . . . . ?
S33 S36 N18 C255 98.7(5) . . . . ?
S33 S36 N18 C256 -122.6(5) . . . . ?
C5 N1 C1 C6 164.0(7) . . . . ?
S1 N1 C1 C6 -58.0(7) . . . . ?
C5 N1 C1 C7 -75.0(9) . . . . ?
S1 N1 C1 C7 63.0(7) . . . . ?
C5 N1 C1 C2 48.5(9) . . . . ?
S1 N1 C1 C2 -173.4(5) . . . . ?
N1 C1 C2 C3 -54.5(8) . . . . ?
C6 C1 C2 C3 -171.0(7) . . . . ?
C7 C1 C2 C3 71.1(9) . . . . ?
C10 O1 C3 C4 -168.1(6) . . . . ?
C10 O1 C3 C2 72.9(8) . . . . ?
C1 C2 C3 O1 179.5(6) . . . . ?
C1 C2 C3 C4 61.0(8) . . . . ?
O1 C3 C4 C5 178.2(6) . . . . ?
C2 C3 C4 C5 -59.1(8) . . . . ?
C1 N1 C5 C8 -162.9(7) . . . . ?
S1 N1 C5 C8 59.9(8) . . . . ?
C1 N1 C5 C4 -46.7(9) . . . . ?
S1 N1 C5 C4 176.2(5) . . . . ?
C1 N1 C5 C9 77.6(9) . . . . ?
S1 N1 C5 C9 -59.6(9) . . . . ?
C3 C4 C5 N1 50.5(8) . . . . ?
C3 C4 C5 C8 167.3(6) . . . . ?
C3 C4 C5 C9 -76.1(9) . . . . ?
C3 O1 C10 O2 -5.3(11) . . . . ?
C3 O1 C10 C11 173.5(6) . . . . ?
O2 C10 C11 C12 -49.0(11) . . . . ?
O1 C10 C11 C12 132.1(7) . . . . ?
C10 C11 C12 S2 -81.6(8) . . . . ?
C13 S2 C12 C11 75.7(8) . . . . ?
C12 S2 C13 C14 -170.6(7) . . . . ?
S2 C13 C14 C15 -170.3(6) . . . . ?
C13 C14 C15 C16 -176.5(8) . . . . ?
C14 C15 C16 C17 -175.8(7) . . . . ?
C15 C16 C17 S3 -169.6(6) . . . . ?
C18 S3 C17 C16 -173.5(6) . . . . ?
C17 S3 C18 C19 -51.6(7) . . . . ?
S3 C18 C19 C20 -59.5(8) . . . . ?
C21 O4 C20 O3 7.8(12) . . . . ?
C21 O4 C20 C19 -172.2(7) . . . . ?
C18 C19 C20 O3 -35.1(12) . . . . ?
C18 C19 C20 O4 144.9(7) . . . . ?
C20 O4 C21 C22 79.8(9) . . . . ?
C20 O4 C21 C25 -164.0(7) . . . . ?
O4 C21 C22 C23 167.7(7) . . . . ?
C25 C21 C22 C23 55.9(9) . . . . ?
C24 N2 C23 C26 168.6(7) . . . . ?
S4 N2 C23 C26 -45.0(8) . . . . ?
C24 N2 C23 C22 50.2(9) . . . . ?
S4 N2 C23 C22 -163.3(5) . . . . ?
C24 N2 C23 C27 -72.0(9) . . . . ?
S4 N2 C23 C27 74.4(7) . . . . ?
C21 C22 C23 N2 -50.8(9) . . . . ?
C21 C22 C23 C26 -170.4(7) . . . . ?
C21 C22 C23 C27 73.0(9) . . . . ?
C23 N2 C24 C25 -51.3(9) . . . . ?
S4 N2 C24 C25 163.0(5) . . . . ?
C23 N2 C24 C29 73.6(9) . . . . ?
S4 N2 C24 C29 -72.1(8) . . . . ?
C23 N2 C24 C28 -166.8(7) . . . . ?
S4 N2 C24 C28 47.6(9) . . . . ?
N2 C24 C25 C21 52.6(9) . . . . ?
C29 C24 C25 C21 -75.9(9) . . . . ?
C28 C24 C25 C21 169.8(7) . . . . ?
O4 C21 C25 C24 -172.3(6) . . . . ?
C22 C21 C25 C24 -56.9(9) . . . . ?
C34 N3 C30 C35 161.1(7) . . . . ?
S5 N3 C30 C35 -58.7(7) . . . . ?
C34 N3 C30 C31 44.5(9) . . . . ?
S5 N3 C30 C31 -175.2(5) . . . . ?
C34 N3 C30 C36 -78.9(9) . . . . ?
S5 N3 C30 C36 61.4(8) . . . . ?
N3 C30 C31 C32 -48.8(8) . . . . ?
C35 C30 C31 C32 -166.6(6) . . . . ?
C36 C30 C31 C32 76.2(9) . . . . ?
C39 O5 C32 C31 170.1(6) . . . . ?
C39 O5 C32 C33 -72.3(8) . . . . ?
C30 C31 C32 O5 178.6(6) . . . . ?
C30 C31 C32 C33 58.2(8) . . . . ?
O5 C32 C33 C34 -177.1(6) . . . . ?
C31 C32 C33 C34 -60.7(8) . . . . ?
C32 C33 C34 N3 54.1(8) . . . . ?
C32 C33 C34 C38 -70.7(9) . . . . ?
C32 C33 C34 C37 171.4(6) . . . . ?
C30 N3 C34 C33 -48.0(9) . . . . ?
S5 N3 C34 C33 171.2(5) . . . . ?
C30 N3 C34 C38 76.4(9) . . . . ?
S5 N3 C34 C38 -64.4(8) . . . . ?
C30 N3 C34 C37 -163.8(7) . . . . ?
S5 N3 C34 C37 55.4(8) . . . . ?
C32 O5 C39 O6 1.3(11) . . . . ?
C32 O5 C39 C40 -178.6(6) . . . . ?
O6 C39 C40 C41 44.8(11) . . . . ?
O5 C39 C40 C41 -135.3(7) . . . . ?
C39 C40 C41 S6 90.7(8) . . . . ?
C42 S6 C41 C40 -71.2(7) . . . . ?
C41 S6 C42 C43 180.0(5) . . . . ?
S6 C42 C43 C44 170.0(6) . . . . ?
C42 C43 C44 C45 174.7(7) . . . . ?
C43 C44 C45 C46 170.3(7) . . . . ?
C44 C45 C46 S7 166.7(6) . . . . ?
C47 S7 C46 C45 172.7(5) . . . . ?
C46 S7 C47 C48 46.9(7) . . . . ?
S7 C47 C48 C49 59.2(8) . . . . ?
C50 O8 C49 O7 -5.3(12) . . . . ?
C50 O8 C49 C48 172.7(6) . . . . ?
C47 C48 C49 O7 33.7(11) . . . . ?
C47 C48 C49 O8 -144.4(7) . . . . ?
C49 O8 C50 C54 -81.7(8) . . . . ?
C49 O8 C50 C51 161.9(7) . . . . ?
O8 C50 C51 C52 173.3(6) . . . . ?
C54 C50 C51 C52 57.5(9) . . . . ?
C50 C51 C52 C56 74.7(9) . . . . ?
C50 C51 C52 N4 -52.7(8) . . . . ?
C50 C51 C52 C55 -167.9(7) . . . . ?
C53 N4 C52 C56 -75.1(9) . . . . ?
S8 N4 C52 C56 69.4(8) . . . . ?
C53 N4 C52 C51 50.6(9) . . . . ?
S8 N4 C52 C51 -165.0(5) . . . . ?
C53 N4 C52 C55 165.4(7) . . . . ?
S8 N4 C52 C55 -50.1(8) . . . . ?
C52 N4 C53 C57 -168.5(7) . . . . ?
S8 N4 C53 C57 46.1(8) . . . . ?
C52 N4 C53 C54 -49.0(9) . . . . ?
S8 N4 C53 C54 165.6(5) . . . . ?
C52 N4 C53 C58 70.0(9) . . . . ?
S8 N4 C53 C58 -75.3(7) . . . . ?
O8 C50 C54 C53 -169.7(6) . . . . ?
C51 C50 C54 C53 -55.5(9) . . . . ?
C57 C53 C54 C50 170.2(7) . . . . ?
N4 C53 C54 C50 49.8(8) . . . . ?
C58 C53 C54 C50 -71.4(9) . . . . ?
C63 N5 C59 C64 166.1(6) . . . . ?
S9 N5 C59 C64 -45.8(8) . . . . ?
C63 N5 C59 C60 48.7(9) . . . . ?
S9 N5 C59 C60 -163.2(5) . . . . ?
C63 N5 C59 C65 -73.6(8) . . . . ?
S9 N5 C59 C65 74.5(7) . . . . ?
C64 C59 C60 C61 -169.3(7) . . . . ?
N5 C59 C60 C61 -50.6(9) . . . . ?
C65 C59 C60 C61 72.0(9) . . . . ?
C68 O9 C61 C60 161.6(6) . . . . ?
C68 O9 C61 C62 -80.2(7) . . . . ?
C59 C60 C61 O9 172.8(6) . . . . ?
C59 C60 C61 C62 56.1(9) . . . . ?
O9 C61 C62 C63 -171.8(6) . . . . ?
C60 C61 C62 C63 -56.3(8) . . . . ?
C59 N5 C63 C67 75.5(8) . . . . ?
S9 N5 C63 C67 -73.4(7) . . . . ?
C59 N5 C63 C62 -49.0(8) . . . . ?
S9 N5 C63 C62 162.1(5) . . . . ?
C59 N5 C63 C66 -164.3(6) . . . . ?
S9 N5 C63 C66 46.8(7) . . . . ?
C61 C62 C63 N5 50.7(8) . . . . ?
C61 C62 C63 C67 -75.5(8) . . . . ?
C61 C62 C63 C66 167.3(6) . . . . ?
C61 O9 C68 O10 -5.9(11) . . . . ?
C61 O9 C68 C69 176.0(6) . . . . ?
O10 C68 C69 C70 36.9(11) . . . . ?
O9 C68 C69 C70 -145.1(6) . . . . ?
C68 C69 C70 S10 58.0(7) . . . . ?
C71 S10 C70 C69 46.9(6) . . . . ?
C70 S10 C71 C72 173.7(5) . . . . ?
S10 C71 C72 C73 167.1(6) . . . . ?
C71 C72 C73 C74 167.8(7) . . . . ?
C72 C73 C74 C75 172.8(7) . . . . ?
C73 C74 C75 S11 170.8(6) . . . . ?
C76 S11 C75 C74 -179.5(6) . . . . ?
C75 S11 C76 C77 -70.2(6) . . . . ?
S11 C76 C77 C78 91.5(7) . . . . ?
C79 O12 C78 O11 2.1(11) . . . . ?
C79 O12 C78 C77 -176.4(6) . . . . ?
C76 C77 C78 O11 40.7(10) . . . . ?
C76 C77 C78 O12 -140.8(6) . . . . ?
C78 O12 C79 C80 172.6(6) . . . . ?
C78 O12 C79 C83 -70.3(8) . . . . ?
O12 C79 C80 C81 178.9(6) . . . . ?
C83 C79 C80 C81 60.3(8) . . . . ?
C82 N6 C81 C84 159.6(6) . . . . ?
S12 N6 C81 C84 -59.6(7) . . . . ?
C82 N6 C81 C80 43.6(9) . . . . ?
S12 N6 C81 C80 -175.6(5) . . . . ?
C82 N6 C81 C85 -81.5(8) . . . . ?
S12 N6 C81 C85 59.3(8) . . . . ?
C79 C80 C81 N6 -49.7(8) . . . . ?
C79 C80 C81 C84 -166.6(6) . . . . ?
C79 C80 C81 C85 76.4(8) . . . . ?
C81 N6 C82 C86 -163.1(7) . . . . ?
S12 N6 C82 C86 55.0(7) . . . . ?
C81 N6 C82 C83 -45.5(8) . . . . ?
S12 N6 C82 C83 172.7(5) . . . . ?
C81 N6 C82 C87 77.4(8) . . . . ?
S12 N6 C82 C87 -64.4(7) . . . . ?
O12 C79 C83 C82 -177.7(6) . . . . ?
C80 C79 C83 C82 -62.2(8) . . . . ?
N6 C82 C83 C79 53.4(8) . . . . ?
C86 C82 C83 C79 172.3(6) . . . . ?
C87 C82 C83 C79 -71.1(8) . . . . ?
C92 N7 C88 C89 49.8(8) . . . . ?
S13 N7 C88 C89 -170.2(5) . . . . ?
C92 N7 C88 C93 167.2(6) . . . . ?
S13 N7 C88 C93 -52.8(7) . . . . ?
C92 N7 C88 C94 -72.8(8) . . . . ?
S13 N7 C88 C94 67.2(7) . . . . ?
N7 C88 C89 C90 -52.9(8) . . . . ?
C93 C88 C89 C90 -170.5(6) . . . . ?
C94 C88 C89 C90 73.8(8) . . . . ?
C97 O13 C90 C89 86.1(7) . . . . ?
C97 O13 C90 C91 -156.0(6) . . . . ?
C88 C89 C90 O13 177.1(6) . . . . ?
C88 C89 C90 C91 60.4(8) . . . . ?
O13 C90 C91 C92 -176.8(6) . . . . ?
C89 C90 C91 C92 -60.1(8) . . . . ?
C88 N7 C92 C95 -167.0(6) . . . . ?
S13 N7 C92 C95 54.2(7) . . . . ?
C88 N7 C92 C96 74.4(8) . . . . ?
S13 N7 C92 C96 -64.5(7) . . . . ?
C88 N7 C92 C91 -50.9(8) . . . . ?
S13 N7 C92 C91 170.3(5) . . . . ?
C90 C91 C92 N7 53.7(8) . . . . ?
C90 C91 C92 C95 170.0(6) . . . . ?
C90 C91 C92 C96 -71.8(8) . . . . ?
C90 O13 C97 O14 17.2(10) . . . . ?
C90 O13 C97 C98 -166.1(6) . . . . ?
O14 C97 C98 C99 -128.4(8) . . . . ?
O13 C97 C98 C99 54.8(9) . . . . ?
C97 C98 C99 S14 59.5(8) . . . . ?
C100 S14 C99 C98 176.4(5) . . . . ?
C99 S14 C100 C101 73.4(8) . . . . ?
S14 C100 C101 C102 73.5(10) . . . . ?
C100 C101 C102 C103 66.7(9) . . . . ?
C101 C102 C103 C104 64.7(9) . . . . ?
C102 C103 C104 S15 73.0(9) . . . . ?
C105 S15 C104 C103 85.2(7) . . . . ?
C104 S15 C105 C106 -174.5(6) . . . . ?
S15 C105 C106 C107 59.0(9) . . . . ?
C108 O16 C107 O15 7.3(11) . . . . ?
C108 O16 C107 C106 -170.4(6) . . . . ?
C105 C106 C107 O15 -130.3(9) . . . . ?
C105 C106 C107 O16 47.5(10) . . . . ?
C107 O16 C108 C109 87.7(7) . . . . ?
C107 O16 C108 C112 -154.3(6) . . . . ?
O16 C108 C109 C110 174.1(6) . . . . ?
C112 C108 C109 C110 59.1(9) . . . . ?
C111 N8 C110 C114 -75.8(8) . . . . ?
S16 N8 C110 C114 66.9(7) . . . . ?
C111 N8 C110 C113 164.6(6) . . . . ?
S16 N8 C110 C113 -52.7(7) . . . . ?
C111 N8 C110 C109 48.5(8) . . . . ?
S16 N8 C110 C109 -168.9(5) . . . . ?
C108 C109 C110 N8 -52.7(8) . . . . ?
C108 C109 C110 C114 74.1(9) . . . . ?
C108 C109 C110 C113 -169.5(7) . . . . ?
C110 N8 C111 C115 -164.1(6) . . . . ?
S16 N8 C111 C115 53.3(7) . . . . ?
C110 N8 C111 C112 -47.3(9) . . . . ?
S16 N8 C111 C112 170.1(5) . . . . ?
C110 N8 C111 C116 77.4(8) . . . . ?
S16 N8 C111 C116 -65.2(8) . . . . ?
O16 C108 C112 C111 -174.5(6) . . . . ?
C109 C108 C112 C111 -57.3(8) . . . . ?
N8 C111 C112 C108 49.5(8) . . . . ?
C115 C111 C112 C108 167.5(6) . . . . ?
C116 C111 C112 C108 -77.8(8) . . . . ?
C121 N9 C117 C122 167.3(6) . . . . ?
S17 N9 C117 C122 -54.0(7) . . . . ?
C121 N9 C117 C118 49.7(8) . . . . ?
S17 N9 C117 C118 -171.6(5) . . . . ?
C121 N9 C117 C123 -71.8(8) . . . . ?
S17 N9 C117 C123 67.0(7) . . . . ?
N9 C117 C118 C119 -51.5(8) . . . . ?
C122 C117 C118 C119 -169.5(6) . . . . ?
C123 C117 C118 C119 72.8(7) . . . . ?
C126 O17 C119 C118 152.5(7) . . . . ?
C126 O17 C119 C120 -87.8(7) . . . . ?
C117 C118 C119 O17 175.6(5) . . . . ?
C117 C118 C119 C120 58.4(8) . . . . ?
O17 C119 C120 C121 -177.6(5) . . . . ?
C118 C119 C120 C121 -58.4(8) . . . . ?
C117 N9 C121 C125 72.1(8) . . . . ?
S17 N9 C121 C125 -67.4(7) . . . . ?
C117 N9 C121 C120 -50.8(8) . . . . ?
S17 N9 C121 C120 169.6(5) . . . . ?
C117 N9 C121 C124 -166.6(6) . . . . ?
S17 N9 C121 C124 53.8(7) . . . . ?
C119 C120 C121 N9 51.9(7) . . . . ?
C119 C120 C121 C125 -73.5(7) . . . . ?
C119 C120 C121 C124 169.3(6) . . . . ?
C119 O17 C126 O18 -10.1(12) . . . . ?
C119 O17 C126 C127 164.1(7) . . . . ?
O18 C126 C127 C128 120.1(10) . . . . ?
O17 C126 C127 C128 -54.2(10) . . . . ?
C126 C127 C128 S18 -58.4(9) . . . . ?
C129 S18 C128 C127 -176.8(6) . . . . ?
C128 S18 C129 C130 -72.7(7) . . . . ?
S18 C129 C130 C131 -74.9(8) . . . . ?
C129 C130 C131 C132 -75.4(10) . . . . ?
C130 C131 C132 C133 -52.4(11) . . . . ?
C131 C132 C133 S19 -90.6(8) . . . . ?
C134 S19 C133 C132 -78.5(6) . . . . ?
C133 S19 C134 C135 175.2(5) . . . . ?
S19 C134 C135 C136 -61.1(8) . . . . ?
C137 O20 C136 O19 -9.8(11) . . . . ?
C137 O20 C136 C135 173.2(7) . . . . ?
C134 C135 C136 O19 135.8(8) . . . . ?
C134 C135 C136 O20 -47.2(10) . . . . ?
C136 O20 C137 C138 156.1(6) . . . . ?
C136 O20 C137 C141 -85.2(8) . . . . ?
O20 C137 C138 C139 175.0(6) . . . . ?
C141 C137 C138 C139 57.6(8) . . . . ?
C140 N10 C139 C143 -76.0(8) . . . . ?
S20 N10 C139 C143 65.0(7) . . . . ?
C140 N10 C139 C142 163.3(6) . . . . ?
S20 N10 C139 C142 -55.7(7) . . . . ?
C140 N10 C139 C138 48.9(8) . . . . ?
S20 N10 C139 C138 -170.1(5) . . . . ?
C137 C138 C139 N10 -51.7(8) . . . . ?
C137 C138 C139 C143 74.1(8) . . . . ?
C137 C138 C139 C142 -168.1(6) . . . . ?
C139 N10 C140 C141 -49.3(8) . . . . ?
S20 N10 C140 C141 168.9(5) . . . . ?
C139 N10 C140 C145 74.9(8) . . . . ?
S20 N10 C140 C145 -66.9(7) . . . . ?
C139 N10 C140 C144 -165.6(6) . . . . ?
S20 N10 C140 C144 52.7(7) . . . . ?
N10 C140 C141 C137 50.8(8) . . . . ?
C145 C140 C141 C137 -74.6(8) . . . . ?
C144 C140 C141 C137 168.5(6) . . . . ?
O20 C137 C141 C140 -174.3(6) . . . . ?
C138 C137 C141 C140 -57.7(8) . . . . ?
C150 N11 C146 C147 49.6(9) . . . . ?
S21 N11 C146 C147 -163.2(5) . . . . ?
C150 N11 C146 C151 164.8(7) . . . . ?
S21 N11 C146 C151 -48.0(9) . . . . ?
C150 N11 C146 C152 -73.0(9) . . . . ?
S21 N11 C146 C152 74.1(7) . . . . ?
N11 C146 C147 C148 -50.1(9) . . . . ?
C151 C146 C147 C148 -168.3(7) . . . . ?
C152 C146 C147 C148 74.5(9) . . . . ?
C146 C147 C148 O21 172.0(6) . . . . ?
C146 C147 C148 C149 55.6(9) . . . . ?
C155 O21 C148 C147 168.3(6) . . . . ?
C155 O21 C148 C149 -73.0(8) . . . . ?
C147 C148 C149 C150 -57.3(8) . . . . ?
O21 C148 C149 C150 -174.3(6) . . . . ?
C146 N11 C150 C154 73.9(9) . . . . ?
S21 N11 C150 C154 -74.5(8) . . . . ?
C146 N11 C150 C149 -51.2(9) . . . . ?
S21 N11 C150 C149 160.5(5) . . . . ?
C146 N11 C150 C153 -166.2(7) . . . . ?
S21 N11 C150 C153 45.5(8) . . . . ?
C148 C149 C150 N11 52.3(8) . . . . ?
C148 C149 C150 C154 -73.9(8) . . . . ?
C148 C149 C150 C153 168.6(6) . . . . ?
C148 O21 C155 O22 -10.2(12) . . . . ?
C148 O21 C155 C156 169.9(6) . . . . ?
O22 C155 C156 C157 122.6(9) . . . . ?
O21 C155 C156 C157 -57.6(10) . . . . ?
C155 C156 C157 S22 -63.9(9) . . . . ?
C158 S22 C157 C156 173.9(6) . . . . ?
C157 S22 C158 C159 -76.3(8) . . . . ?
S22 C158 C159 C160 -176.7(6) . . . . ?
C158 C159 C160 C161 70.9(9) . . . . ?
C159 C160 C161 C162 179.0(7) . . . . ?
C160 C161 C162 S23 175.4(5) . . . . ?
C163 S23 C162 C161 72.6(8) . . . . ?
C162 S23 C163 C164 71.8(9) . . . . ?
S23 C163 C164 C165 -86.4(10) . . . . ?
C166 O24 C165 O23 4.5(12) . . . . ?
C166 O24 C165 C164 -174.6(7) . . . . ?
C163 C164 C165 O23 113.9(11) . . . . ?
C163 C164 C165 O24 -67.0(10) . . . . ?
C165 O24 C166 C167 165.2(6) . . . . ?
C165 O24 C166 C170 -78.1(8) . . . . ?
O24 C166 C167 C168 -177.2(6) . . . . ?
C170 C166 C167 C168 62.7(8) . . . . ?
C169 N12 C168 C171 162.4(7) . . . . ?
S24 N12 C168 C171 -57.4(8) . . . . ?
C169 N12 C168 C167 45.1(8) . . . . ?
S24 N12 C168 C167 -174.7(5) . . . . ?
C169 N12 C168 C172 -77.9(8) . . . . ?
S24 N12 C168 C172 62.3(7) . . . . ?
C166 C167 C168 N12 -52.7(8) . . . . ?
C166 C167 C168 C171 -169.8(6) . . . . ?
C166 C167 C168 C172 70.6(8) . . . . ?
C168 N12 C169 C170 -45.1(8) . . . . ?
S24 N12 C169 C170 173.6(5) . . . . ?
C168 N12 C169 C173 -162.9(6) . . . . ?
S24 N12 C169 C173 55.8(7) . . . . ?
C168 N12 C169 C174 77.9(8) . . . . ?
S24 N12 C169 C174 -63.4(7) . . . . ?
O24 C166 C170 C169 -178.4(6) . . . . ?
C167 C166 C170 C169 -62.4(8) . . . . ?
N12 C169 C170 C166 52.7(8) . . . . ?
C173 C169 C170 C166 172.1(6) . . . . ?
C174 C169 C170 C166 -72.6(8) . . . . ?
C179 N13 C175 C176 47.8(8) . . . . ?
S25 N13 C175 C176 -171.9(5) . . . . ?
C179 N13 C175 C181 -77.1(8) . . . . ?
S25 N13 C175 C181 63.1(7) . . . . ?
C179 N13 C175 C180 162.0(6) . . . . ?
S25 N13 C175 C180 -57.7(7) . . . . ?
N13 C175 C176 C177 -53.7(8) . . . . ?
C181 C175 C176 C177 73.8(8) . . . . ?
C180 C175 C176 C177 -170.2(6) . . . . ?
C184 O25 C177 C176 160.1(6) . . . . ?
C184 O25 C177 C178 -81.5(8) . . . . ?
C175 C176 C177 O25 -179.7(5) . . . . ?
C175 C176 C177 C178 62.5(7) . . . . ?
O25 C177 C178 C179 -177.0(6) . . . . ?
C176 C177 C178 C179 -60.7(8) . . . . ?
C175 N13 C179 C178 -47.4(8) . . . . ?
S25 N13 C179 C178 171.7(5) . . . . ?
C175 N13 C179 C182 -165.2(6) . . . . ?
S25 N13 C179 C182 54.0(7) . . . . ?
C175 N13 C179 C183 75.7(8) . . . . ?
S25 N13 C179 C183 -65.2(7) . . . . ?
C177 C178 C179 N13 51.5(8) . . . . ?
C177 C178 C179 C182 170.4(6) . . . . ?
C177 C178 C179 C183 -73.2(8) . . . . ?
C177 O25 C184 O26 4.2(11) . . . . ?
C177 O25 C184 C185 -176.6(6) . . . . ?
O26 C184 C185 C186 114.0(9) . . . . ?
O25 C184 C185 C186 -65.1(9) . . . . ?
C184 C185 C186 S26 -86.7(8) . . . . ?
C187 S26 C186 C185 77.1(7) . . . . ?
C186 S26 C187 C188 72.6(6) . . . . ?
S26 C187 C188 C189 175.8(5) . . . . ?
C187 C188 C189 C190 179.5(6) . . . . ?
C188 C189 C190 C191 70.1(9) . . . . ?
C189 C190 C191 S27 -176.5(6) . . . . ?
C192 S27 C191 C190 -77.5(7) . . . . ?
C191 S27 C192 C193 172.8(5) . . . . ?
S27 C192 C193 C194 -65.0(8) . . . . ?
C195 O28 C194 O27 -12.9(11) . . . . ?
C195 O28 C194 C193 168.4(6) . . . . ?
C192 C193 C194 O27 122.9(9) . . . . ?
C192 C193 C194 O28 -58.4(9) . . . . ?
C194 O28 C195 C199 -73.4(8) . . . . ?
C194 O28 C195 C196 170.4(6) . . . . ?
O28 C195 C196 C197 173.7(6) . . . . ?
C199 C195 C196 C197 57.5(8) . . . . ?
C198 N14 C197 C201 -75.6(8) . . . . ?
S28 N14 C197 C201 69.6(7) . . . . ?
C198 N14 C197 C200 164.3(6) . . . . ?
S28 N14 C197 C200 -50.5(7) . . . . ?
C198 N14 C197 C196 49.0(8) . . . . ?
S28 N14 C197 C196 -165.7(5) . . . . ?
C195 C196 C197 N14 -51.3(8) . . . . ?
C195 C196 C197 C201 73.5(8) . . . . ?
C195 C196 C197 C200 -168.0(6) . . . . ?
C197 N14 C198 C199 -48.8(8) . . . . ?
S28 N14 C198 C199 165.0(5) . . . . ?
C197 N14 C198 C202 -167.2(6) . . . . ?
S28 N14 C198 C202 46.5(7) . . . . ?
C197 N14 C198 C203 73.0(8) . . . . ?
S28 N14 C198 C203 -73.3(7) . . . . ?
O28 C195 C199 C198 -171.0(6) . . . . ?
C196 C195 C199 C198 -57.8(8) . . . . ?
N14 C198 C199 C195 51.6(8) . . . . ?
C202 C198 C199 C195 171.6(6) . . . . ?
C203 C198 C199 C195 -72.4(8) . . . . ?
C208 N15 C204 C209 165.1(7) . . . . ?
S29 N15 C204 C209 -50.6(9) . . . . ?
C208 N15 C204 C205 50.2(10) . . . . ?
S29 N15 C204 C205 -165.5(6) . . . . ?
C208 N15 C204 C210 -74.2(9) . . . . ?
S29 N15 C204 C210 70.2(8) . . . . ?
N15 C204 C205 C206 -51.0(9) . . . . ?
C209 C204 C205 C206 -168.2(7) . . . . ?
C210 C204 C205 C206 74.1(9) . . . . ?
C213 O29 C206 C205 165.8(7) . . . . ?
C213 O29 C206 C207 -75.6(8) . . . . ?
C204 C205 C206 O29 173.1(6) . . . . ?
C204 C205 C206 C207 57.0(9) . . . . ?
O29 C206 C207 C208 -173.6(6) . . . . ?
C205 C206 C207 C208 -58.0(9) . . . . ?
C204 N15 C208 C212 74.4(9) . . . . ?
S29 N15 C208 C212 -70.9(8) . . . . ?
C204 N15 C208 C207 -51.3(9) . . . . ?
S29 N15 C208 C207 163.5(5) . . . . ?
C204 N15 C208 C211 -165.1(7) . . . . ?
S29 N15 C208 C211 49.7(8) . . . . ?
C206 C207 C208 N15 53.0(8) . . . . ?
C206 C207 C208 C212 -75.5(8) . . . . ?
C206 C207 C208 C211 168.4(6) . . . . ?
C206 O29 C213 O30 -9.3(13) . . . . ?
C206 O29 C213 C214 168.2(7) . . . . ?
O30 C213 C214 C215 120.2(10) . . . . ?
O29 C213 C214 C215 -57.4(11) . . . . ?
C213 C214 C215 S30 -65.5(10) . . . . ?
C216 S30 C215 C214 168.7(6) . . . . ?
C215 S30 C216 C217 -75.1(8) . . . . ?
S30 C216 C217 C218 -179.2(6) . . . . ?
C216 C217 C218 C219 71.0(10) . . . . ?
C217 C218 C219 C220 -179.2(7) . . . . ?
C218 C219 C220 S31 173.8(6) . . . . ?
C221 S31 C220 C219 73.4(7) . . . . ?
C220 S31 C221 C222 77.2(7) . . . . ?
S31 C221 C222 C223 -87.9(8) . . . . ?
C224 O32 C223 O31 1.9(12) . . . . ?
C224 O32 C223 C222 -177.1(7) . . . . ?
C221 C222 C223 O31 116.3(9) . . . . ?
C221 C222 C223 O32 -64.7(9) . . . . ?
C223 O32 C224 C225 163.0(6) . . . . ?
C223 O32 C224 C228 -78.9(8) . . . . ?
O32 C224 C225 C226 178.6(6) . . . . ?
C228 C224 C225 C226 58.7(8) . . . . ?
C227 N16 C226 C229 163.0(7) . . . . ?
S32 N16 C226 C229 -56.7(8) . . . . ?
C227 N16 C226 C225 46.1(9) . . . . ?
S32 N16 C226 C225 -173.6(5) . . . . ?
C227 N16 C226 C230 -74.9(9) . . . . ?
S32 N16 C226 C230 65.4(8) . . . . ?
C224 C225 C226 C229 -167.7(7) . . . . ?
C224 C225 C226 N16 -49.8(8) . . . . ?
C224 C225 C226 C230 72.4(8) . . . . ?
C226 N16 C227 C231 -163.1(7) . . . . ?
S32 N16 C227 C231 56.1(7) . . . . ?
C226 N16 C227 C232 75.0(9) . . . . ?
S32 N16 C227 C232 -65.8(8) . . . . ?
C226 N16 C227 C228 -47.4(8) . . . . ?
S32 N16 C227 C228 171.7(5) . . . . ?
O32 C224 C228 C227 -175.6(6) . . . . ?
C225 C224 C228 C227 -59.9(8) . . . . ?
C231 C227 C228 C224 169.9(6) . . . . ?
N16 C227 C228 C224 52.4(8) . . . . ?
C232 C227 C228 C224 -72.4(8) . . . . ?
C237 N17 C233 C234 43.6(9) . . . . ?
S33 N17 C233 C234 -170.5(5) . . . . ?
C237 N17 C233 C238 162.5(7) . . . . ?
S33 N17 C233 C238 -51.6(8) . . . . ?
C237 N17 C233 C239 -79.8(9) . . . . ?
S33 N17 C233 C239 66.0(8) . . . . ?
N17 C233 C234 C235 -48.2(9) . . . . ?
C238 C233 C234 C235 -168.2(6) . . . . ?
C239 C233 C234 C235 76.6(9) . . . . ?
C242 O33 C235 C234 154.0(6) . . . . ?
C242 O33 C235 C236 -90.1(8) . . . . ?
C233 C234 C235 O33 172.9(6) . . . . ?
C233 C234 C235 C236 57.0(9) . . . . ?
O33 C235 C236 C237 -173.3(6) . . . . ?
C234 C235 C236 C237 -58.9(9) . . . . ?
C233 N17 C237 C240 -163.4(7) . . . . ?
S33 N17 C237 C240 51.5(8) . . . . ?
C233 N17 C237 C236 -45.7(9) . . . . ?
S33 N17 C237 C236 169.2(5) . . . . ?
C233 N17 C237 C241 78.0(9) . . . . ?
S33 N17 C237 C241 -67.1(8) . . . . ?
C235 C236 C237 C240 170.9(7) . . . . ?
C235 C236 C237 N17 52.7(8) . . . . ?
C235 C236 C237 C241 -70.8(9) . . . . ?
C235 O33 C242 O34 -7.7(12) . . . . ?
C235 O33 C242 C243 169.0(7) . . . . ?
O34 C242 C243 C244 130.8(11) . . . . ?
O33 C242 C243 C244 -45.8(11) . . . . ?
C242 C243 C244 S34 -60.9(10) . . . . ?
C245 S34 C244 C243 -178.6(7) . . . . ?
C244 S34 C245 C246 -74.8(8) . . . . ?
S34 C245 C246 C247 -85.0(9) . . . . ?
C245 C246 C247 C248 -56.5(10) . . . . ?
C246 C247 C248 C262 -71.2(9) . . . . ?
C246 C247 C248 C249 -146.8(7) . . . . ?
C247 C248 C249 S35 83.2(10) . . . . ?
C250 S35 C249 C248 143.0(9) . . . . ?
C247 C248 C262 S35 -84.8(8) . . . . ?
C263 S35 C262 C248 -70.0(11) . . . . ?
C249 S35 C250 C251 59.1(9) . . . . ?
C262 S35 C263 C251 175.5(10) . . . . ?
S35 C250 C251 C252 44.9(10) . . . . ?
S35 C263 C251 C252 -46.7(13) . . . . ?
C253 O36 C252 O35 -15.8(11) . . . . ?
C253 O36 C252 C251 166.5(6) . . . . ?
C250 C251 C252 O35 68.0(11) . . . . ?
C263 C251 C252 O35 119.2(10) . . . . ?
C250 C251 C252 O36 -114.4(8) . . . . ?
C263 C251 C252 O36 -63.2(10) . . . . ?
C252 O36 C253 C257 -87.6(8) . . . . ?
C252 O36 C253 C254 154.2(7) . . . . ?
O36 C253 C254 C255 176.8(6) . . . . ?
C257 C253 C254 C255 58.5(9) . . . . ?
C256 N18 C255 C258 168.5(7) . . . . ?
S36 N18 C255 C258 -55.9(8) . . . . ?
C256 N18 C255 C259 -72.4(8) . . . . ?
S36 N18 C255 C259 63.3(8) . . . . ?
C256 N18 C255 C254 54.6(9) . . . . ?
S36 N18 C255 C254 -169.7(5) . . . . ?
C253 C254 C255 N18 -55.3(9) . . . . ?
C253 C254 C255 C258 -170.4(7) . . . . ?
C253 C254 C255 C259 73.2(8) . . . . ?
C255 N18 C256 C257 -51.4(9) . . . . ?
S36 N18 C256 C257 170.9(5) . . . . ?
C255 N18 C256 C260 -170.5(7) . . . . ?
S36 N18 C256 C260 51.8(8) . . . . ?
C255 N18 C256 C261 70.7(9) . . . . ?
S36 N18 C256 C261 -67.0(8) . . . . ?
O36 C253 C257 C256 -175.8(6) . . . . ?
C254 C253 C257 C256 -59.1(9) . . . . ?
N18 C256 C257 C253 52.6(9) . . . . ?
C260 C256 C257 C253 171.4(7) . . . . ?
C261 C256 C257 C253 -73.1(9) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate/heptane'
